From 07e3b81ad48cd4734a368ee58b8396f29211836c Mon Sep 17 00:00:00 2001 From: Shawn Whitfield <80531166+stwhitfield@users.noreply.github.com> Date: Mon, 16 Oct 2023 14:07:40 -0400 Subject: [PATCH 01/15] add notebook folder and Get_ChEMBL_Approved_Drugs --- notebooks/Get_ChEMBL_Approved_Drugs.ipynb | 435 ++++++++++++++++++++++ 1 file changed, 435 insertions(+) create mode 100644 notebooks/Get_ChEMBL_Approved_Drugs.ipynb diff --git a/notebooks/Get_ChEMBL_Approved_Drugs.ipynb b/notebooks/Get_ChEMBL_Approved_Drugs.ipynb new file mode 100644 index 00000000..bd7851f8 --- /dev/null +++ b/notebooks/Get_ChEMBL_Approved_Drugs.ipynb @@ -0,0 +1,435 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "28c39f67", + "metadata": {}, + "source": [ + "Retrieve all the approved drugs from ChEMBL as well as the date of approval and the SMILES.\n" + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "id": "2dd3e4ab-5921-4422-b6c6-adf2b6801254", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "import pandas as pd\n", + "import datamol as dm\n", + "\n", + "from chembl_webresource_client.new_client import new_client as client\n" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "id": "cc2c16ee", + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "4192" + ] + }, + "execution_count": 2, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "# First, we retrieve the ChEMBL IDs for all the approved drugs (max_phase=4)\n", + "mol_ids = client.molecule.filter(max_phase=4).only([\"molecule_chembl_id\"])\n", + "mol_ids = pd.DataFrame(mol_ids)\n", + "\n", + "len(mol_ids)\n" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "id": "2744b624", + "metadata": {}, + "outputs": [ + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "f7b1a87a59644f278e7c90344e56adc8", + "version_major": 2, + "version_minor": 0 + }, + "text/plain": [ + " 0%| | 0/4192 [00:00\n", + "\n", + "\n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + "
first_approvalmolecule_chembl_idmolecule_typepref_namesmiles
01976.0CHEMBL2Small moleculePRAZOSINCOc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
11984.0CHEMBL3Small moleculeNICOTINECN1CCC[C@H]1c1cccnc1
21990.0CHEMBL4Small moleculeOFLOXACINCC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
31964.0CHEMBL5Small moleculeNALIDIXIC ACIDCCn1cc(C(=O)O)c(=O)c2ccc(C)nc21
41965.0CHEMBL6Small moleculeINDOMETHACINCOc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
\n", + "" + ], + "text/plain": [ + " first_approval molecule_chembl_id molecule_type pref_name \\\n", + "0 1976.0 CHEMBL2 Small molecule PRAZOSIN \n", + "1 1984.0 CHEMBL3 Small molecule NICOTINE \n", + "2 1990.0 CHEMBL4 Small molecule OFLOXACIN \n", + "3 1964.0 CHEMBL5 Small molecule NALIDIXIC ACID \n", + "4 1965.0 CHEMBL6 Small molecule INDOMETHACIN \n", + "\n", + " smiles \n", + "0 COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC \n", + "1 CN1CCC[C@H]1c1cccnc1 \n", + "2 CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 \n", + "3 CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21 \n", + "4 COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 " + ] + }, + "execution_count": 3, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "# Now retrieve other columns of interest\n", + "\n", + "columns = [\"molecule_chembl_id\", \"pref_name\", \"first_approval\", \"molecule_structures\", \"molecule_type\"]\n", + "\n", + "\n", + "def _get_mol(molecule_chembl_id):\n", + " mols = client.molecule.filter(molecule_chembl_id=molecule_chembl_id).only(columns)\n", + " assert len(mols) == 1\n", + " mol = mols[0]\n", + "\n", + " if mol.get(\"molecule_structures\") is not None and \"canonical_smiles\" in mol.get(\n", + " \"molecule_structures\", []\n", + " ):\n", + " mol[\"smiles\"] = mol[\"molecule_structures\"][\"canonical_smiles\"]\n", + "\n", + " if \"molecule_structures\" in mol:\n", + " del mol[\"molecule_structures\"]\n", + "\n", + " return pd.Series(mol)\n", + "\n", + "\n", + "mols = dm.parallelized(\n", + " _get_mol,\n", + " mol_ids[\"molecule_chembl_id\"],\n", + " n_jobs=256,\n", + " scheduler=\"threads\",\n", + " progress=True,\n", + ")\n", + "mols = pd.DataFrame(mols)\n", + "\n", + "mols.head()\n" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "id": "240561e0", + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
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first_approvalmolecule_chembl_idmolecule_typepref_namesmiles
01976.0CHEMBL2Small moleculePRAZOSINCOc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
11984.0CHEMBL3Small moleculeNICOTINECN1CCC[C@H]1c1cccnc1
21990.0CHEMBL4Small moleculeOFLOXACINCC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
31964.0CHEMBL5Small moleculeNALIDIXIC ACIDCCn1cc(C(=O)O)c(=O)c2ccc(C)nc21
41965.0CHEMBL6Small moleculeINDOMETHACINCOc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
..................
26232015.0CHEMBL5095048Small moleculeAMPHETAMINE ASPARTATE/DEXTROAMPHETAMINE SULFATECC(N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1...
26242022.0CHEMBL5095049Small moleculePACRITINIB CITRATEC1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc...
26252021.0CHEMBL5095050Small moleculeFINGOLIMOD LAURYL SULFATECCCCCCCCCCCCOS(=O)(=O)O.CCCCCCCCc1ccc(CCC(N)(C...
26262022.0CHEMBL5095051Small moleculeVENLAFAXINE BESYLATECOc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1c...
26272015.0CHEMBL5095505Small moleculeAMPHETAMINE/DEXTROAMPHETAMINECC(N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1...
\n", + "

2628 rows × 5 columns

\n", + "
" + ], + "text/plain": [ + " first_approval molecule_chembl_id molecule_type \\\n", + "0 1976.0 CHEMBL2 Small molecule \n", + "1 1984.0 CHEMBL3 Small molecule \n", + "2 1990.0 CHEMBL4 Small molecule \n", + "3 1964.0 CHEMBL5 Small molecule \n", + "4 1965.0 CHEMBL6 Small molecule \n", + "... ... ... ... \n", + "2623 2015.0 CHEMBL5095048 Small molecule \n", + "2624 2022.0 CHEMBL5095049 Small molecule \n", + "2625 2021.0 CHEMBL5095050 Small molecule \n", + "2626 2022.0 CHEMBL5095051 Small molecule \n", + "2627 2015.0 CHEMBL5095505 Small molecule \n", + "\n", + " pref_name \\\n", + "0 PRAZOSIN \n", + "1 NICOTINE \n", + "2 OFLOXACIN \n", + "3 NALIDIXIC ACID \n", + "4 INDOMETHACIN \n", + "... ... \n", + "2623 AMPHETAMINE ASPARTATE/DEXTROAMPHETAMINE SULFATE \n", + "2624 PACRITINIB CITRATE \n", + "2625 FINGOLIMOD LAURYL SULFATE \n", + "2626 VENLAFAXINE BESYLATE \n", + "2627 AMPHETAMINE/DEXTROAMPHETAMINE \n", + "\n", + " smiles \n", + "0 COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC \n", + "1 CN1CCC[C@H]1c1cccnc1 \n", + "2 CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 \n", + "3 CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21 \n", + "4 COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 \n", + "... ... \n", + "2623 CC(N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1... \n", + "2624 C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc... \n", + "2625 CCCCCCCCCCCCOS(=O)(=O)O.CCCCCCCCc1ccc(CCC(N)(C... \n", + "2626 COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1c... \n", + "2627 CC(N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1... \n", + "\n", + "[2628 rows x 5 columns]" + ] + }, + "execution_count": 5, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "# Let's focus on small molecules with a valid SMILES and a first approval date\n", + "mols = mols.query(\"molecule_type == 'Small molecule' & smiles.notna() & first_approval.notna()\")\n", + "mols = mols.reset_index(drop=True)\n", + "\n", + "mols" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "id": "9e2a65f0", + "metadata": {}, + "outputs": [], + "source": [ + "# Save as Parquet\n", + "mols.to_parquet(\"../docs/tutorials/data/chembl_approved_drugs.parquet\", index=False)" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "medchem", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.11.4" + }, + "widgets": { + "application/vnd.jupyter.widget-state+json": { + "state": {}, + "version_major": 2, + "version_minor": 0 + } + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} From 9b7547a8f09f11a0a37cb7bdd55969a3505fb2b1 Mon Sep 17 00:00:00 2001 From: Shawn Whitfield <80531166+stwhitfield@users.noreply.github.com> Date: Mon, 16 Oct 2023 14:13:40 -0400 Subject: [PATCH 02/15] Delete notebooks directory --- notebooks/Get_ChEMBL_Approved_Drugs.ipynb | 435 ---------------------- 1 file changed, 435 deletions(-) delete mode 100644 notebooks/Get_ChEMBL_Approved_Drugs.ipynb diff --git a/notebooks/Get_ChEMBL_Approved_Drugs.ipynb b/notebooks/Get_ChEMBL_Approved_Drugs.ipynb deleted file mode 100644 index bd7851f8..00000000 --- a/notebooks/Get_ChEMBL_Approved_Drugs.ipynb +++ /dev/null @@ -1,435 +0,0 @@ -{ - "cells": [ - { - "cell_type": "markdown", - "id": "28c39f67", - "metadata": {}, - "source": [ - "Retrieve all the approved drugs from ChEMBL as well as the date of approval and the SMILES.\n" - ] - }, - { - "cell_type": "code", - "execution_count": 1, - "id": "2dd3e4ab-5921-4422-b6c6-adf2b6801254", - "metadata": { - "tags": [] - }, - "outputs": [], - "source": [ - "import pandas as pd\n", - "import datamol as dm\n", - "\n", - "from chembl_webresource_client.new_client import new_client as client\n" - ] - }, - { - "cell_type": "code", - "execution_count": 2, - "id": "cc2c16ee", - "metadata": {}, - "outputs": [ - { - "data": { - "text/plain": [ - "4192" - ] - }, - "execution_count": 2, - "metadata": {}, - "output_type": "execute_result" - } - ], - "source": [ - "# First, we retrieve the ChEMBL IDs for all the approved drugs (max_phase=4)\n", - "mol_ids = client.molecule.filter(max_phase=4).only([\"molecule_chembl_id\"])\n", - "mol_ids = pd.DataFrame(mol_ids)\n", - "\n", - "len(mol_ids)\n" - ] - }, - { - "cell_type": "code", - "execution_count": 3, - "id": "2744b624", - "metadata": {}, - "outputs": [ - { - "data": { - "application/vnd.jupyter.widget-view+json": { - "model_id": "f7b1a87a59644f278e7c90344e56adc8", - "version_major": 2, - "version_minor": 0 - }, - "text/plain": [ - " 0%| | 0/4192 [00:00\n", - "\n", - "\n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - " \n", - "
first_approvalmolecule_chembl_idmolecule_typepref_namesmiles
01976.0CHEMBL2Small moleculePRAZOSINCOc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
11984.0CHEMBL3Small moleculeNICOTINECN1CCC[C@H]1c1cccnc1
21990.0CHEMBL4Small moleculeOFLOXACINCC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
31964.0CHEMBL5Small moleculeNALIDIXIC ACIDCCn1cc(C(=O)O)c(=O)c2ccc(C)nc21
41965.0CHEMBL6Small moleculeINDOMETHACINCOc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
\n", - "" - ], - "text/plain": [ - " first_approval molecule_chembl_id molecule_type pref_name \\\n", - "0 1976.0 CHEMBL2 Small molecule PRAZOSIN \n", - "1 1984.0 CHEMBL3 Small molecule NICOTINE \n", - "2 1990.0 CHEMBL4 Small molecule OFLOXACIN \n", - "3 1964.0 CHEMBL5 Small molecule NALIDIXIC ACID \n", - "4 1965.0 CHEMBL6 Small molecule INDOMETHACIN \n", - "\n", - " smiles \n", - "0 COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC \n", - "1 CN1CCC[C@H]1c1cccnc1 \n", - "2 CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 \n", - "3 CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21 \n", - "4 COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 " - ] - }, - "execution_count": 3, - "metadata": {}, - "output_type": "execute_result" - } - ], - "source": [ - "# Now retrieve other columns of interest\n", - "\n", - "columns = [\"molecule_chembl_id\", \"pref_name\", \"first_approval\", \"molecule_structures\", \"molecule_type\"]\n", - "\n", - "\n", - "def _get_mol(molecule_chembl_id):\n", - " mols = client.molecule.filter(molecule_chembl_id=molecule_chembl_id).only(columns)\n", - " assert len(mols) == 1\n", - " mol = mols[0]\n", - "\n", - " if mol.get(\"molecule_structures\") is not None and \"canonical_smiles\" in mol.get(\n", - " \"molecule_structures\", []\n", - " ):\n", - " mol[\"smiles\"] = mol[\"molecule_structures\"][\"canonical_smiles\"]\n", - "\n", - " if \"molecule_structures\" in mol:\n", - " del mol[\"molecule_structures\"]\n", - "\n", - " return pd.Series(mol)\n", - "\n", - "\n", - "mols = dm.parallelized(\n", - " _get_mol,\n", - " mol_ids[\"molecule_chembl_id\"],\n", - " n_jobs=256,\n", - " scheduler=\"threads\",\n", - " progress=True,\n", - ")\n", - "mols = pd.DataFrame(mols)\n", - "\n", - "mols.head()\n" - ] - }, - { - "cell_type": "code", - "execution_count": 5, - "id": "240561e0", - "metadata": {}, - "outputs": [ - { - "data": { - "text/html": [ - "
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first_approvalmolecule_chembl_idmolecule_typepref_namesmiles
01976.0CHEMBL2Small moleculePRAZOSINCOc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
11984.0CHEMBL3Small moleculeNICOTINECN1CCC[C@H]1c1cccnc1
21990.0CHEMBL4Small moleculeOFLOXACINCC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
31964.0CHEMBL5Small moleculeNALIDIXIC ACIDCCn1cc(C(=O)O)c(=O)c2ccc(C)nc21
41965.0CHEMBL6Small moleculeINDOMETHACINCOc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
..................
26232015.0CHEMBL5095048Small moleculeAMPHETAMINE ASPARTATE/DEXTROAMPHETAMINE SULFATECC(N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1...
26242022.0CHEMBL5095049Small moleculePACRITINIB CITRATEC1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc...
26252021.0CHEMBL5095050Small moleculeFINGOLIMOD LAURYL SULFATECCCCCCCCCCCCOS(=O)(=O)O.CCCCCCCCc1ccc(CCC(N)(C...
26262022.0CHEMBL5095051Small moleculeVENLAFAXINE BESYLATECOc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1c...
26272015.0CHEMBL5095505Small moleculeAMPHETAMINE/DEXTROAMPHETAMINECC(N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1...
\n", - "

2628 rows × 5 columns

\n", - "
" - ], - "text/plain": [ - " first_approval molecule_chembl_id molecule_type \\\n", - "0 1976.0 CHEMBL2 Small molecule \n", - "1 1984.0 CHEMBL3 Small molecule \n", - "2 1990.0 CHEMBL4 Small molecule \n", - "3 1964.0 CHEMBL5 Small molecule \n", - "4 1965.0 CHEMBL6 Small molecule \n", - "... ... ... ... \n", - "2623 2015.0 CHEMBL5095048 Small molecule \n", - "2624 2022.0 CHEMBL5095049 Small molecule \n", - "2625 2021.0 CHEMBL5095050 Small molecule \n", - "2626 2022.0 CHEMBL5095051 Small molecule \n", - "2627 2015.0 CHEMBL5095505 Small molecule \n", - "\n", - " pref_name \\\n", - "0 PRAZOSIN \n", - "1 NICOTINE \n", - "2 OFLOXACIN \n", - "3 NALIDIXIC ACID \n", - "4 INDOMETHACIN \n", - "... ... \n", - "2623 AMPHETAMINE ASPARTATE/DEXTROAMPHETAMINE SULFATE \n", - "2624 PACRITINIB CITRATE \n", - "2625 FINGOLIMOD LAURYL SULFATE \n", - "2626 VENLAFAXINE BESYLATE \n", - "2627 AMPHETAMINE/DEXTROAMPHETAMINE \n", - "\n", - " smiles \n", - "0 COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC \n", - "1 CN1CCC[C@H]1c1cccnc1 \n", - "2 CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 \n", - "3 CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21 \n", - "4 COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 \n", - "... ... \n", - "2623 CC(N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1... \n", - "2624 C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc... \n", - "2625 CCCCCCCCCCCCOS(=O)(=O)O.CCCCCCCCc1ccc(CCC(N)(C... \n", - "2626 COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1c... \n", - "2627 CC(N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1... \n", - "\n", - "[2628 rows x 5 columns]" - ] - }, - "execution_count": 5, - "metadata": {}, - "output_type": "execute_result" - } - ], - "source": [ - "# Let's focus on small molecules with a valid SMILES and a first approval date\n", - "mols = mols.query(\"molecule_type == 'Small molecule' & smiles.notna() & first_approval.notna()\")\n", - "mols = mols.reset_index(drop=True)\n", - "\n", - "mols" - ] - }, - { - "cell_type": "code", - "execution_count": 7, - "id": "9e2a65f0", - "metadata": {}, - "outputs": [], - "source": [ - "# Save as Parquet\n", - "mols.to_parquet(\"../docs/tutorials/data/chembl_approved_drugs.parquet\", index=False)" - ] - } - ], - "metadata": { - "kernelspec": { - "display_name": "medchem", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.11.4" - }, - "widgets": { - "application/vnd.jupyter.widget-state+json": { - "state": {}, - "version_major": 2, - "version_minor": 0 - } - } - }, - "nbformat": 4, - "nbformat_minor": 5 -} From 27b04d70f349a83a67bf42dec8fcd872c4b110f4 Mon Sep 17 00:00:00 2001 From: Shawn Whitfield <80531166+stwhitfield@users.noreply.github.com> Date: Mon, 16 Oct 2023 14:18:16 -0400 Subject: [PATCH 03/15] add chembl approved drugs --- datamol/data/chembl_approved_drugs.parquet | 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zBYr*4&l*yw$Vtmj&-i6S@@2UhX&O`ff2tkJ9s30y{@#QilK*R=|D7BBvhzPl`mcq$ z!b^V%^2hl9e|XFEsLGIP@>O8?_qxe*WGbmjZz3I~UaC^%7n$H|GgRuFe1$2N>gP-G zrMLkiar+GYi$t0))s%+9+j98)9io607LBj5-E6w(oG=at=;*9m+c_LMhnvL-=Wwz( zAz90jT<%ZOi%gNA%;)q_PUuP)+?Q)vPLJYniU3RCfZydx!0&P)a8CkXZc&nmu_s9! z%i-{{LO|F*DocL@_~Ho>UxNoF2~3PK)H~Wqy)uSxA(rOrBIE zR7=9yg-If++*DUoo5y+T1E?} z#O224#Ds8iWD21sEmEGD9w{&S0j?~9ot++j@DNmOv6|KOKYyZJ18Kq^`u`8`OVxrrx#=RE{D(G~aQENUPB5l&iTv|;o5mH4w?w4d zBc}b>mtW-hwXs(S3#FnstpwooAB?>=DNhN;@iT3Rgp?!^KRZ1l%tX%s=Q?#Jpy>>K z^pCWsh|@>`UefgcfHr@c{`uL7`vKo3I;YC=;BXSbH*}dv$W6fr(+w~W zZ~^`Sn1%o_DVFI^xQS7jn3E}Bx~*Kx{G?bWlB*>qei9i9^0U<@)&|nKT>f&dG}C># zzU3e%+Vu0~c$>ls9w@}f1-CEY0qz8@FW^x?ko)Dcx6BtznTk#2SwAoTv-WaLtner0 zzkJp~TD+;9%kaPrAScVz<;c${Sxz*;0$D@L^0f@Kbv xv#nfPQFvFSR8>%zq1lwCRBl>+$+&)giMX!3UI@uxj{fBbH4C&gcpN_U{{kv?NF)FN From 703b9d4f624c03afe0ad296bcdb32701e27a9b01 Mon Sep 17 00:00:00 2001 From: Shawn Whitfield <80531166+stwhitfield@users.noreply.github.com> Date: Mon, 16 Oct 2023 14:44:10 -0400 Subject: [PATCH 05/15] add chembl approved drugs csv --- datamol/data/chembl_approved_drugs.csv | 2629 ++++++++++++++++++++++++ 1 file changed, 2629 insertions(+) create mode 100644 datamol/data/chembl_approved_drugs.csv diff --git a/datamol/data/chembl_approved_drugs.csv b/datamol/data/chembl_approved_drugs.csv new file mode 100644 index 00000000..9659fc8e --- /dev/null +++ b/datamol/data/chembl_approved_drugs.csv @@ -0,0 +1,2629 @@ +,first_approval,molecule_chembl_id,molecule_type,pref_name,smiles +0,1976.0,CHEMBL2,Small molecule,PRAZOSIN,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC +1,1984.0,CHEMBL3,Small molecule,NICOTINE,CN1CCC[C@H]1c1cccnc1 +2,1990.0,CHEMBL4,Small molecule,OFLOXACIN,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +3,1964.0,CHEMBL5,Small molecule,NALIDIXIC ACID,CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21 +4,1965.0,CHEMBL6,Small molecule,INDOMETHACIN,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 +5,1986.0,CHEMBL403,Small molecule,SULBACTAM,CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O +6,1993.0,CHEMBL404,Small molecule,TAZOBACTAM,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O +7,1987.0,CHEMBL8,Small molecule,CIPROFLOXACIN,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O +8,1986.0,CHEMBL9,Small molecule,NORFLOXACIN,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 +9,1955.0,CHEMBL405,Small molecule,AMPHETAMINE,CC(N)Cc1ccccc1 +10,1986.0,CHEMBL6622,Small molecule,ISOSORBIDE DINITRATE,O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-] +11,1959.0,CHEMBL11,Small molecule,IMIPRAMINE,CN(C)CCCN1c2ccccc2CCc2ccccc21 +12,1983.0,CHEMBL406,Small molecule,INDAPAMIDE,CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 +13,1991.0,CHEMBL407,Small molecule,FLUMAZENIL,CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2 +14,1997.0,CHEMBL408,Small molecule,TROGLITAZONE,Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2 +15,1995.0,CHEMBL409,Small molecule,BICALUTAMIDE,CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 +16,1963.0,CHEMBL12,Small molecule,DIAZEPAM,CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21 +17,1978.0,CHEMBL13,Small molecule,METOPROLOL,COCCc1ccc(OCC(O)CNC(C)C)cc1 +18,1973.0,CHEMBL411,Small molecule,DIETHYLSTILBESTROL,CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1 +19,1956.0,CHEMBL267936,Small molecule,MECAMYLAMINE,CNC1(C)C2CCC(C2)C1(C)C +20,1972.0,CHEMBL14,Small molecule,CARBACHOL,C[N+](C)(C)CCOC(N)=O.[Cl-] +21,1953.0,CHEMBL16,Small molecule,PHENYTOIN,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1 +22,1999.0,CHEMBL413,Small molecule,SIROLIMUS,CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C +23,1994.0,CHEMBL269732,Small molecule,TACROLIMUS,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +24,1989.0,CHEMBL415,Small molecule,CLOMIPRAMINE,CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21 +25,1954.0,CHEMBL416,Small molecule,METHOXSALEN,COc1c2occc2cc2ccc(=O)oc12 +26,1958.0,CHEMBL17,Small molecule,DICHLORPHENAMIDE,NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 +27,1982.0,CHEMBL18,Small molecule,ETHOXZOLAMIDE,CCOc1ccc2nc(S(N)(=O)=O)sc2c1 +28,1999.0,CHEMBL417,Small molecule,EPIRUBICIN,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 +29,1959.0,CHEMBL19,Small molecule,METHAZOLAMIDE,CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C +30,1953.0,CHEMBL20,Small molecule,ACETAZOLAMIDE,CC(=O)Nc1nnc(S(N)(=O)=O)s1 +31,1969.0,CHEMBL419,Small molecule,MAFENIDE,NCc1ccc(S(N)(=O)=O)cc1 +32,1985.0,CHEMBL21,Small molecule,SULFANILAMIDE,Nc1ccc(S(N)(=O)=O)cc1 +33,1982.0,CHEMBL420,Small molecule,GUANABENZ,N=C(N)N/N=C/c1c(Cl)cccc1Cl +34,1973.0,CHEMBL22,Small molecule,TRIMETHOPRIM,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC +35,1981.0,CHEMBL6966,Small molecule,VERAPAMIL,COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC +36,1950.0,CHEMBL421,Small molecule,SULFASALAZINE,O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O +37,1982.0,CHEMBL23,Small molecule,DILTIAZEM,COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 +38,1981.0,CHEMBL24,Small molecule,ATENOLOL,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 +39,1950.0,CHEMBL25,Small molecule,ASPIRIN,CC(=O)Oc1ccccc1C(=O)O +40,1959.0,CHEMBL422,Small molecule,TRIFLUOPERAZINE,CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 +41,1985.0,CHEMBL423,Small molecule,BETAXOLOL,CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1 +42,1990.0,CHEMBL425,Small molecule,OLSALAZINE,O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1O +43,1967.0,CHEMBL27,Small molecule,PROPRANOLOL,CC(C)NCC(O)COc1cccc2ccccc12 +44,1949.0,CHEMBL427,Small molecule,MECHLORETHAMINE,CN(CCCl)CCCl +45,1947.0,CHEMBL29,Small molecule,BENZYLPENICILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O +46,1977.0,CHEMBL30,Small molecule,CIMETIDINE,CN/C(=N\CCSCc1nc[nH]c1C)NC#N +47,1999.0,CHEMBL31,Small molecule,GATIFLOXACIN,COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 +48,1984.0,CHEMBL429,Small molecule,LABETALOL,CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1 +49,1999.0,CHEMBL32,Small molecule,MOXIFLOXACIN,COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 +50,1996.0,CHEMBL33,Small molecule,LEVOFLOXACIN,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +51,2003.0,CHEMBL430,Small molecule,GEMIFLOXACIN,CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN +52,1994.0,CHEMBL431,Small molecule,SPIRAPRIL,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2 +53,1996.0,CHEMBL433,Small molecule,VALPROATE SODIUM,CCCC(CCC)C(=O)[O-].[Na+] +54,1956.0,CHEMBL434,Small molecule,ISOPROTERENOL,CC(C)NCC(O)c1ccc(O)c(O)c1 +55,1959.0,CHEMBL435,Small molecule,HYDROCHLOROTHIAZIDE,NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O +56,1966.0,CHEMBL35,Small molecule,FUROSEMIDE,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl +57,1953.0,CHEMBL36,Small molecule,PYRIMETHAMINE,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 +58,1945.0,CHEMBL437,Small molecule,SULFATHIAZOLE,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +59,1982.0,CHEMBL438,Small molecule,SULFAMERAZINE,Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1 +60,1941.0,CHEMBL439,Small molecule,SULFADIAZINE,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 +61,1982.0,CHEMBL440,Small molecule,THIAMYLAL,C=CCC1(C(C)CCC)C(=O)NC(=S)NC1=O +62,1982.0,CHEMBL441,Small molecule,THIOPENTAL,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O +63,1948.0,CHEMBL442,Small molecule,ERGOTAMINE,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21 +64,1971.0,CHEMBL38,Small molecule,TRETINOIN,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1 +65,1960.0,CHEMBL7413,Small molecule,METHOHEXITAL,C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O +66,1987.0,CHEMBL41,Small molecule,FLUOXETINE,CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1 +67,1973.0,CHEMBL443,Small molecule,SULFAMETHOXAZOLE,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1 +68,1989.0,CHEMBL42,Small molecule,CLOZAPINE,CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1 +69,1964.0,CHEMBL445,Small molecule,NORTRIPTYLINE,CNCCC=C1c2ccccc2CCc2ccccc21 +70,1949.0,CHEMBL446,Small molecule,SULFAMETHAZINE,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1 +71,1950.0,CHEMBL447,Small molecule,SECOBARBITAL,C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O +72,1973.0,CHEMBL448,Small molecule,PENTOBARBITAL,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O +73,1939.0,CHEMBL449,Small molecule,BUTABARBITAL,CCC(C)C1(CC)C(=O)NC(=O)NC1=O +74,1982.0,CHEMBL450,Small molecule,METHARBITAL,CCC1(CC)C(=O)NC(=O)N(C)C1=O +75,1960.0,CHEMBL451,Small molecule,CHLORDIAZEPOXIDE,CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1 +76,1975.0,CHEMBL452,Small molecule,CLONAZEPAM,O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1 +77,1971.0,CHEMBL453,Small molecule,SULFISOXAZOLE,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C +78,1983.0,CHEMBL454,Small molecule,BUTALBITAL,C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O +79,1945.0,CHEMBL455,Small molecule,SULFACETAMIDE,CC(=O)NS(=O)(=O)c1ccc(N)cc1 +80,1967.0,CHEMBL456,Small molecule,ETHACRYNIC ACID,C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl +81,1979.0,CHEMBL267744,Small molecule,TICRYNAFEN,O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl +82,1981.0,CHEMBL457,Small molecule,GEMFIBROZIL,Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1 +83,1991.0,CHEMBL46,Small molecule,ONDANSETRON,Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O +84,1986.0,CHEMBL49,Small molecule,BUSPIRONE,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1 +85,1962.0,CHEMBL459,Small molecule,METHYLDOPA,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O +86,1974.0,CHEMBL460,Small molecule,MOLINDONE,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2 +87,2004.0,CHEMBL53,Small molecule,APOMORPHINE,CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3 +88,1967.0,CHEMBL54,Small molecule,HALOPERIDOL,O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 +89,1984.0,CHEMBL55,Small molecule,PENTAMIDINE,N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1 +90,1986.0,CHEMBL464,Small molecule,ETRETINATE,CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C +91,1996.0,CHEMBL57,Small molecule,NEVIRAPINE,Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1 +92,1985.0,CHEMBL465,Small molecule,DRONABINOL,CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 +93,1987.0,CHEMBL58,Small molecule,MITOXANTRONE,O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21 +94,1967.0,CHEMBL467,Small molecule,HYDROXYUREA,NC(=O)NO +95,1990.0,CHEMBL61,Small molecule,PODOFILOX,COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC +96,1952.0,CHEMBL64,Small molecule,ISONIAZID,NNC(=O)c1ccncc1 +97,1998.0,CHEMBL468,Small molecule,THALIDOMIDE,O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1 +98,1989.0,CHEMBL469,Small molecule,KETOROLAC,O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O +99,1992.0,CHEMBL471,Small molecule,SOTALOL,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 +100,1984.0,CHEMBL472,Small molecule,GLYBURIDE,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1 +101,1999.0,CHEMBL473,Small molecule,DOFETILIDE,CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 +102,1975.0,CHEMBL476,Small molecule,DACARBAZINE,CN(C)/N=N/c1[nH]cnc1C(N)=O +103,1989.0,CHEMBL477,Small molecule,ADENOSINE,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O +104,1962.0,CHEMBL479,Small molecule,THIORIDAZINE,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2 +105,1995.0,CHEMBL480,Small molecule,LANSOPRAZOLE,Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1 +106,1996.0,CHEMBL481,Small molecule,IRINOTECAN,CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC +107,1984.0,CHEMBL70,Small molecule,MORPHINE,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5 +108,1952.0,CHEMBL485,Small molecule,CODEINE,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341 +109,1957.0,CHEMBL71,Small molecule,CHLORPROMAZINE,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 +110,1964.0,CHEMBL72,Small molecule,DESIPRAMINE,CNCCCN1c2ccccc2CCc2ccccc21 +111,1980.0,CHEMBL488,Small molecule,AMINOGLUTETHIMIDE,CCC1(c2ccc(N)cc2)CCC(=O)NC1=O +112,1982.0,CHEMBL74,Small molecule,CROMOLYN SODIUM,O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)[O-])cc(=O)c34)cccc2o1.[Na+].[Na+] +113,1949.0,CHEMBL76,Small molecule,CHLOROQUINE,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 +114,1992.0,CHEMBL490,Small molecule,PAROXETINE,Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1 +115,1948.0,CHEMBL79,Small molecule,LIDOCAINE,CCN(CC)CC(=O)Nc1c(C)cccc1C +116,1976.0,CHEMBL492,Small molecule,ETIDOCAINE,CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C +117,1971.0,CHEMBL80,Small molecule,NALOXONE,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5 +118,1997.0,CHEMBL81,Small molecule,RALOXIFENE,O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 +119,1977.0,CHEMBL83,Small molecule,TAMOXIFEN,CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 +120,1978.0,CHEMBL493,Small molecule,BROMOCRIPTINE,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 +121,2004.0,CHEMBL494,Small molecule,ILOPROST,CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O +122,1996.0,CHEMBL84,Small molecule,TOPOTECAN,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1 +123,1993.0,CHEMBL85,Small molecule,RISPERIDONE,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2 +124,1982.0,CHEMBL428880,Small molecule,CROMOLYN,O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1 +125,1979.0,CHEMBL86,Small molecule,METOCLOPRAMIDE,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC +126,1992.0,CHEMBL428647,Small molecule,PACLITAXEL,CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O +127,1981.0,CHEMBL495,Small molecule,ALPROSTADIL,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +128,1949.0,CHEMBL496,Small molecule,HEXACHLOROPHENE,Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl +129,1982.0,CHEMBL497,Small molecule,CLIOQUINOL,Oc1c(I)cc(Cl)c2cccnc12 +130,1959.0,CHEMBL88,Small molecule,CYCLOPHOSPHAMIDE,O=P1(N(CCCl)CCCl)NCCCO1 +131,1958.0,CHEMBL498,Small molecule,CHLORPROPAMIDE,CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1 +132,1978.0,CHEMBL499,Small molecule,TIMOLOL,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1 +133,1982.0,CHEMBL500,Small molecule,PINDOLOL,CC(C)NCC(O)COc1cccc2[nH]ccc12 +134,1953.0,CHEMBL276832,Small molecule,HYDRALAZINE,NNc1nncc2ccccc12 +135,1960.0,CHEMBL501,Small molecule,AMPHETAMINE SULFATE,CC(N)Cc1ccccc1.O=S(=O)(O)O +136,1964.0,CHEMBL267345,Small molecule,AMPHOTERICIN B,C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O +137,1939.0,CHEMBL90,Small molecule,HISTAMINE,NCCc1c[nH]cn1 +138,1974.0,CHEMBL91,Small molecule,MICONAZOLE,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 +139,1996.0,CHEMBL92,Small molecule,DOCETAXEL,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +140,1996.0,CHEMBL93,Small molecule,ZILEUTON,CC(c1cc2ccccc2s1)N(O)C(N)=O +141,1993.0,CHEMBL95,Small molecule,TACRINE,Nc1c2c(nc3ccccc13)CCCC2 +142,1996.0,CHEMBL502,Small molecule,DONEPEZIL,COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2 +143,1987.0,CHEMBL503,Small molecule,LOVASTATIN,CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 +144,1978.0,CHEMBL504,Small molecule,DIMETHYL SULFOXIDE,C[S+](C)[O-] +145,1950.0,CHEMBL505,Small molecule,CHLORPHENIRAMINE,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 +146,1952.0,CHEMBL506,Small molecule,PRIMAQUINE,COc1cc(NC(C)CCCN)c2ncccc2c1 +147,1980.0,CHEMBL509,Small molecule,MECLOFENAMIC ACID,Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl +148,1973.0,CHEMBL511,Small molecule,PYRILAMINE,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 +149,1977.0,CHEMBL513,Small molecule,CARMUSTINE,O=NN(CCCl)C(=O)NCCCl +150,1976.0,CHEMBL514,Small molecule,LOMUSTINE,O=NN(CCCl)C(=O)NC1CCCCC1 +151,1957.0,CHEMBL515,Small molecule,CHLORAMBUCIL,O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1 +152,1961.0,CHEMBL516,Small molecule,CYPROHEPTADINE,CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1 +153,1984.0,CHEMBL12856,Small molecule,INAMRINONE,Nc1cc(-c2ccncc2)c[nH]c1=O +154,1977.0,CHEMBL517,Small molecule,DISOPYRAMIDE,CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C +155,2006.0,CHEMBL98,Small molecule,VORINOSTAT,O=C(CCCCCCC(=O)Nc1ccccc1)NO +156,1974.0,CHEMBL521,Small molecule,IBUPROFEN,CC(C)Cc1ccc(C(C)C(=O)O)cc1 +157,1982.0,CHEMBL524,Small molecule,METHOXAMINE,COc1ccc(OC)c(C(O)C(C)N)c1 +158,1989.0,CHEMBL526,Small molecule,PROPOFOL,CC(C)c1cccc(C(C)C)c1O +159,1982.0,CHEMBL527,Small molecule,PIROXICAM,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O +160,1983.0,CHEMBL528,Small molecule,CEFTIZOXIME,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 +161,1980.0,CHEMBL101,Small molecule,PHENYLBUTAZONE,CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O +162,1991.0,CHEMBL529,Small molecule,AZITHROMYCIN,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O +163,1984.0,CHEMBL530,Small molecule,AMDINOCILLIN,CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O +164,1988.0,CHEMBL531,Small molecule,PERGOLIDE,CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +165,1964.0,CHEMBL532,Small molecule,ERYTHROMYCIN,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O +166,1995.0,CHEMBL533,Small molecule,IBUTILIDE,CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 +167,1976.0,CHEMBL103,Small molecule,PROGESTERONE,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C +168,1999.0,CHEMBL534,Small molecule,KETOTIFEN,CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1 +169,2006.0,CHEMBL535,Small molecule,SUNITINIB,CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C +170,2002.0,CHEMBL537,Small molecule,HYDROQUINONE,Oc1ccc(O)cc1 +171,1999.0,CHEMBL544,Small molecule,MEQUINOL,COc1ccc(O)cc1 +172,1975.0,CHEMBL104,Small molecule,CLOTRIMAZOLE,Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1 +173,1981.0,CHEMBL105,Small molecule,MITOMYCIN,CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 +174,1983.0,CHEMBL546,Small molecule,OXPRENOLOL,C=CCOc1ccccc1OCC(O)CNC(C)C +175,1990.0,CHEMBL106,Small molecule,FLUCONAZOLE,OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F +176,1982.0,CHEMBL547,Small molecule,ISOTRETINOIN,CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1 +177,2009.0,CHEMBL14376,Small molecule,ILOPERIDONE,COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 +178,1977.0,CHEMBL548,Small molecule,DINOPROSTONE,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O +179,2013.0,CHEMBL278020,Small molecule,NEOSTIGMINE,CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1 +180,1998.0,CHEMBL549,Small molecule,CITALOPRAM,CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 +181,1974.0,CHEMBL550,Small molecule,PILOCARPINE,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C +182,1961.0,CHEMBL107,Small molecule,COLCHICINE,COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 +183,2004.0,CHEMBL553,Small molecule,ERLOTINIB,C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1 +184,2007.0,CHEMBL554,Small molecule,LAPATINIB,CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1 +185,1968.0,CHEMBL108,Small molecule,CARBAMAZEPINE,NC(=O)N1c2ccccc2C=Cc2ccccc21 +186,1978.0,CHEMBL109,Small molecule,VALPROIC ACID,CCCC(CCC)C(=O)O +187,1992.0,CHEMBL277100,Small molecule,TEMAFLOXACIN,CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1 +188,2017.0,CHEMBL110,Small molecule,BENZNIDAZOLE,O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1 +189,1968.0,CHEMBL556,Small molecule,DEFEROXAMINE,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN +190,1985.0,CHEMBL558,Small molecule,MEXILETINE,Cc1cccc(C)c1OCC(C)N +191,1967.0,CHEMBL559,Small molecule,DEXTROTHYROXINE,N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O +192,2006.0,CHEMBL111,Small molecule,RIMONABANT,Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 +193,1984.0,CHEMBL273575,Small molecule,NOMIFENSINE,CN1Cc2c(N)cccc2C(c2ccccc2)C1 +194,1992.0,CHEMBL561,Small molecule,LOMEFLOXACIN,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21 +195,1962.0,CHEMBL562,Small molecule,GRISEOFULVIN,COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O +196,1986.0,CHEMBL563,Small molecule,FLURBIPROFEN,CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1 +197,1956.0,CHEMBL564,Small molecule,PROMAZINE,CN(C)CCCN1c2ccccc2Sc2ccccc21 +198,1967.0,CHEMBL565,Small molecule,CLOFIBRATE,CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1 +199,1968.0,CHEMBL112,Small molecule,ACETAMINOPHEN,CC(=O)Nc1ccc(O)cc1 +200,1948.0,CHEMBL113,Small molecule,CAFFEINE,Cn1c(=O)c2c(ncn2C)n(C)c1=O +201,1957.0,CHEMBL567,Small molecule,PERPHENAZINE,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 +202,1965.0,CHEMBL568,Small molecule,OXAZEPAM,O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O +203,1978.0,CHEMBL15770,Small molecule,SULINDAC,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1 +204,1978.0,CHEMBL15677,Small molecule,FENCLOFENAC,O=C(O)Cc1ccccc1Oc1ccc(Cl)cc1Cl +205,1954.0,CHEMBL569,Small molecule,PROCAINE,CCN(CC)CCOC(=O)c1ccc(N)cc1 +206,1957.0,CHEMBL570,Small molecule,TRIFLUPROMAZINE,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21 +207,1986.0,CHEMBL571,Small molecule,KETOPROFEN,CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1 +208,1953.0,CHEMBL572,Small molecule,NITROFURANTOIN,O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1 +209,1979.0,CHEMBL15870,Small molecule,INDOPROFEN,CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1 +210,1974.0,CHEMBL15891,Small molecule,LINDANE,Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl +211,1982.0,CHEMBL575,Small molecule,METHICILLIN,COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O +212,1985.0,CHEMBL578,Small molecule,ENALAPRIL,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O +213,1977.0,CHEMBL580,Small molecule,LORAZEPAM,O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O +214,2000.0,CHEMBL582,Small molecule,ISOPROPYL ALCOHOL,CC(C)O +215,1997.0,CHEMBL583,Small molecule,GREPAFLOXACIN,Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1 +216,1995.0,CHEMBL114,Small molecule,SAQUINAVIR,CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 +217,1996.0,CHEMBL115,Small molecule,INDINAVIR,CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O +218,1997.0,CHEMBL584,Small molecule,NELFINAVIR,Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C +219,1999.0,CHEMBL116,Small molecule,AMPRENAVIR,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 +220,1964.0,CHEMBL585,Small molecule,TRIAMTERENE,Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1 +221,1998.0,CHEMBL118,Small molecule,CELECOXIB,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 +222,1993.0,CHEMBL119,Small molecule,TRIMETREXATE,COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC +223,1997.0,CHEMBL588,Small molecule,FENOLDOPAM,Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1 +224,1997.0,CHEMBL589,Small molecule,ROPINIROLE,CCCN(CCC)CCc1cccc2c1CC(=O)N2 +225,1961.0,CHEMBL591,Small molecule,ETHCHLORVYNOL,C#CC(O)(/C=C/Cl)CC +226,1985.0,CHEMBL17157,Small molecule,TERFENADINE,CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 +227,1991.0,CHEMBL592,Small molecule,LEVORPHANOL,CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13 +228,1997.0,CHEMBL593,Small molecule,DELAVIRDINE,CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 +229,1997.0,CHEMBL594,Small molecule,EMEDASTINE,CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21 +230,1999.0,CHEMBL595,Small molecule,PIOGLITAZONE,CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1 +231,1968.0,CHEMBL596,Small molecule,FENTANYL,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1 +232,1999.0,CHEMBL121,Small molecule,ROSIGLITAZONE,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +233,2021.0,CHEMBL17879,Small molecule,MARALIXIBAT CHLORIDE,CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)[C@H]1O.[Cl-] +234,2018.0,CHEMBL17860,Small molecule,LOFEXIDINE,CC(Oc1c(Cl)cccc1Cl)C1=NCCN1 +235,1952.0,CHEMBL597,Small molecule,PHENTOLAMINE,Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1 +236,2008.0,CHEMBL18442,Small molecule,PLERIXAFOR,c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1 +237,2000.0,CHEMBL599,Small molecule,MELOXICAM,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 +238,1963.0,CHEMBL600,Small molecule,ACETYLCYSTEINE,CC(=O)N[C@@H](CS)C(=O)O +239,1994.0,CHEMBL602,Small molecule,CYSTEAMINE,NCCS +240,1984.0,CHEMBL19019,Small molecule,NALTREXONE,O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 +241,1996.0,CHEMBL603,Small molecule,ZAFIRLUKAST,COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12 +242,1999.0,CHEMBL122,Small molecule,ROFECOXIB,CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1 +243,1950.0,CHEMBL605,Small molecule,PROCAINAMIDE HYDROCHLORIDE,CCN(CC)CCNC(=O)c1ccc(N)cc1.Cl +244,1988.0,CHEMBL606,Small molecule,MISOPROSTOL,CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC +245,2017.0,CHEMBL278623,Small molecule,MACIMORELIN,CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O +246,1942.0,CHEMBL607,Small molecule,MEPERIDINE,CCOC(=O)C1(c2ccccc2)CCN(C)CC1 +247,1977.0,CHEMBL608,Small molecule,PROBUCOL,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 +248,1985.0,CHEMBL609,Small molecule,TRIENTINE,NCCNCCNCCN +249,1980.0,CHEMBL19490,Small molecule,ZOMEPIRAC,Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1 +250,1987.0,CHEMBL611,Small molecule,TERAZOSIN,COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC +251,1955.0,CHEMBL612,Small molecule,DEXTROAMPHETAMINE,C[C@H](N)Cc1ccccc1 +252,2006.0,CHEMBL282724,Small molecule,SITAXENTAN,Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2 +253,1971.0,CHEMBL614,Small molecule,PYRAZINAMIDE,NC(=O)c1cnccn1 +254,1995.0,CHEMBL282042,Small molecule,SAQUINAVIR MESYLATE,CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1.CS(=O)(=O)O +255,1958.0,CHEMBL615,Small molecule,PENICILLIN V,CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O +256,1974.0,CHEMBL617,Small molecule,CEPHALOTHIN,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1 +257,2014.0,CHEMBL125,Small molecule,MILTEFOSINE,CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C +258,2000.0,CHEMBL126,Small molecule,LINEZOLID,CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 +259,1982.0,CHEMBL620,Small molecule,CLIDINIUM,C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2 +260,1996.0,CHEMBL127,Small molecule,MEROPENEM,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 +261,1981.0,CHEMBL621,Small molecule,TRAZODONE,O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12 +262,1991.0,CHEMBL622,Small molecule,ETODOLAC,CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3 +263,1994.0,CHEMBL623,Small molecule,NEFAZODONE,CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1 +264,1967.0,CHEMBL625,Small molecule,THIABENDAZOLE,c1ccc2[nH]c(-c3cscn3)nc2c1 +265,1988.0,CHEMBL626,Small molecule,NAFTIFINE,CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12 +266,1984.0,CHEMBL628,Small molecule,PENTOXIFYLLINE,CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O +267,1961.0,CHEMBL629,Small molecule,AMITRIPTYLINE,CN(C)CCC=C1c2ccccc2CCc2ccccc21 +268,1992.0,CHEMBL128,Small molecule,SUMATRIPTAN,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 +269,1989.0,CHEMBL631,Small molecule,PROPAFENONE,CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1 +270,1961.0,CHEMBL632,Small molecule,BETAMETHASONE,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +271,1985.0,CHEMBL633,Small molecule,AMIODARONE,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1 +272,1986.0,CHEMBL634,Small molecule,ALFENTANIL,CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1 +273,1955.0,CHEMBL635,Small molecule,PREDNISONE,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +274,2000.0,CHEMBL636,Small molecule,RIVASTIGMINE,CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1 +275,1993.0,CHEMBL637,Small molecule,VENLAFAXINE,COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1 +276,1987.0,CHEMBL129,Small molecule,ZIDOVUDINE,Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O +277,2002.0,CHEMBL638,Small molecule,VORICONAZOLE,C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F +278,1996.0,CHEMBL639,Small molecule,AZELASTINE,CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1 +279,1950.0,CHEMBL130,Small molecule,CHLORAMPHENICOL,O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl +280,1950.0,CHEMBL640,Small molecule,PROCAINAMIDE,CCN(CC)CCNC(=O)c1ccc(N)cc1 +281,2002.0,CHEMBL641,Small molecule,ATOMOXETINE,CNCC[C@@H](Oc1ccccc1C)c1ccccc1 +282,1984.0,CHEMBL642,Small molecule,ACEBUTOLOL,CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1 +283,1951.0,CHEMBL643,Small molecule,PROMETHAZINE,CC(CN1c2ccccc2Sc2ccccc21)N(C)C +284,1955.0,CHEMBL131,Small molecule,PREDNISOLONE,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +285,1979.0,CHEMBL644,Small molecule,TRIMIPRAMINE,CC(CN(C)C)CN1c2ccccc2CCc2ccccc21 +286,1992.0,CHEMBL645,Small molecule,BISOPROLOL,CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1 +287,1978.0,CHEMBL646,Small molecule,TRIAZOLAM,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2 +288,1987.0,CHEMBL647,Small molecule,APRACLONIDINE,Nc1cc(Cl)c(N=C2NCCN2)c(Cl)c1 +289,1982.0,CHEMBL648,Small molecule,CYCLIZINE,CN1CCN(C(c2ccccc2)c2ccccc2)CC1 +290,2007.0,CHEMBL434394,Small molecule,NEBIVOLOL,OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1 +291,1979.0,CHEMBL649,Small molecule,NADOLOL,CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2 +292,1957.0,CHEMBL650,Small molecule,METHYLPREDNISOLONE,C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12 +293,1947.0,CHEMBL651,Small molecule,METHADONE,CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1 +294,1985.0,CHEMBL652,Small molecule,FLECAINIDE,O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F +295,1974.0,CHEMBL134,Small molecule,CLONIDINE,Clc1cccc(Cl)c1NC1=NCCN1 +296,1996.0,CHEMBL654,Small molecule,MIRTAZAPINE,CN1CCN2c3ncccc3Cc3ccccc3C2C1 +297,1985.0,CHEMBL655,Small molecule,MIDAZOLAM,Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2 +298,1990.0,CHEMBL22242,Small molecule,REMOXIPRIDE,CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC +299,1950.0,CHEMBL656,Small molecule,OXYCODONE,COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314 +300,1975.0,CHEMBL135,Small molecule,ESTRADIOL,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O +301,1946.0,CHEMBL657,Small molecule,DIPHENHYDRAMINE,CN(C)CCOC(c1ccccc1)c1ccccc1 +302,1984.0,CHEMBL658,Small molecule,SUFENTANIL,CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1 +303,2001.0,CHEMBL659,Small molecule,GALANTAMINE,COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2 +304,1968.0,CHEMBL660,Small molecule,AMANTADINE,NC12CC3CC(CC(C3)C1)C2 +305,1981.0,CHEMBL661,Small molecule,ALPRAZOLAM,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 +306,1980.0,CHEMBL21731,Small molecule,MAPROTILINE,CNCCCC12CCC(c3ccccc31)c1ccccc12 +307,1991.0,CHEMBL666,Small molecule,FOSCARNET,O=C(O)P(=O)(O)O +308,1973.0,CHEMBL667,Small molecule,ACETYLCHOLINE,CC(=O)OCC[N+](C)(C)C +309,1963.0,CHEMBL137,Small molecule,METRONIDAZOLE,Cc1ncc([N+](=O)[O-])n1CCO +310,1967.0,CHEMBL668,Small molecule,PROTRIPTYLINE,CNCCCC1c2ccccc2C=Cc2ccccc21 +311,1977.0,CHEMBL669,Small molecule,CYCLOBENZAPRINE,CN(C)CCC=C1c2ccccc2C=Cc2ccccc21 +312,1959.0,CHEMBL671,Small molecule,THIOTEPA,S=P(N1CC1)(N1CC1)N1CC1 +313,1993.0,CHEMBL672,Small molecule,FENOFIBRATE,CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1 +314,1982.0,CHEMBL673,Small molecule,PARGYLINE,C#CCN(C)Cc1ccccc1 +315,1995.0,CHEMBL675,Small molecule,ALENDRONATE SODIUM,NCCCC(O)(P(=O)([O-])O)P(=O)(O)O.[Na+] +316,1960.0,CHEMBL677,Small molecule,LEVONORDEFRIN,C[C@H](N)[C@H](O)c1ccc(O)c(O)c1 +317,1976.0,CHEMBL679,Small molecule,EPINEPHRINE,CNC[C@H](O)c1ccc(O)c(O)c1 +318,1979.0,CHEMBL680,Small molecule,CEFACLOR,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1 +319,1982.0,CHEMBL681,Small molecule,ETOMIDATE,CCOC(=O)c1cncn1[C@H](C)c1ccccc1 +320,1982.0,CHEMBL682,Small molecule,AMODIAQUINE,CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O +321,1950.0,CHEMBL684,Small molecule,DIETHYLCARBAMAZINE,CCN(CC)C(=O)N1CCN(C)CC1 +322,1974.0,CHEMBL685,Small molecule,MEBENDAZOLE,COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1 +323,1988.0,CHEMBL139,Small molecule,DICLOFENAC,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl +324,1967.0,CHEMBL686,Small molecule,MEFENAMIC ACID,Cc1cccc(Nc2ccccc2C(=O)O)c1C +325,1968.0,CHEMBL688,Small molecule,FENTANYL CITRATE,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O +326,1991.0,CHEMBL690,Small molecule,PRAVASTATIN SODIUM,CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.[Na+] +327,2001.0,CHEMBL691,Small molecule,ETHINYL ESTRADIOL,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C +328,2010.0,CHEMBL284348,Small molecule,DALFAMPRIDINE,Nc1ccncc1 +329,1982.0,CHEMBL692,Small molecule,GLYCERIN,OCC(O)CO +330,1946.0,CHEMBL695,Small molecule,TRIMETHADIONE,CN1C(=O)OC(C)(C)C1=O +331,1960.0,CHEMBL696,Small molecule,ETHOSUXIMIDE,CCC1(C)CC(=O)NC1=O +332,1957.0,CHEMBL697,Small molecule,METHSUXIMIDE,CN1C(=O)CC(C)(c2ccccc2)C1=O +333,2005.0,CHEMBL698,Small molecule,TETRACAINE,CCCCNc1ccc(C(=O)OCCN(C)C)cc1 +334,1939.0,CHEMBL700,Small molecule,SULFAPYRIDINE,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 +335,1977.0,CHEMBL701,Small molecule,BACLOFEN,NCC(CC(=O)O)c1ccc(Cl)cc1 +336,1981.0,CHEMBL702,Small molecule,PIPERACILLIN,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O +337,1952.0,CHEMBL703,Small molecule,SUXAMETHONIUM,C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C +338,1987.0,CHEMBL704,Small molecule,MESALAMINE,Nc1ccc(O)c(C(=O)O)c1 +339,1999.0,CHEMBL705,Small molecule,ALITRETINOIN,CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1 +340,1990.0,CHEMBL706,Small molecule,CETYL ALCOHOL,CCCCCCCCCCCCCCCCO +341,2008.0,CHEMBL24778,Small molecule,SILODOSIN,C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F +342,2012.0,CHEMBL282468,Small molecule,CHOLINE CHLORIDE,C[N+](C)(C)CCO.[Cl-] +343,1990.0,CHEMBL707,Small molecule,DOXAZOSIN,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC +344,2011.0,CHEMBL24828,Small molecule,VANDETANIB,COc1cc2/c(=N/c3ccc(Br)cc3F)nc[nH]c2cc1OCC1CCN(C)CC1 +345,2001.0,CHEMBL708,Small molecule,ZIPRASIDONE,O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1 +346,2003.0,CHEMBL709,Small molecule,ALFUZOSIN,COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC +347,1992.0,CHEMBL710,Small molecule,FINASTERIDE,CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C +348,1982.0,CHEMBL711,Small molecule,PHENINDIONE,O=C1c2ccccc2C(=O)C1c1ccccc1 +349,1957.0,CHEMBL712,Small molecule,ANISINDIONE,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1 +350,2005.0,CHEMBL713,Small molecule,ENTECAVIR,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21 +351,1995.0,CHEMBL141,Small molecule,LAMIVUDINE,Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1 +352,1981.0,CHEMBL714,Small molecule,ALBUTEROL,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1 +353,1996.0,CHEMBL715,Small molecule,OLANZAPINE,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 +354,1997.0,CHEMBL716,Small molecule,QUETIAPINE,OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1 +355,1959.0,CHEMBL717,Small molecule,MEDROXYPROGESTERONE ACETATE,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C +356,1987.0,CHEMBL719,Small molecule,MUPIROCIN,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O +357,2009.0,CHEMBL720,Small molecule,BENZYL ALCOHOL,OCc1ccccc1 +358,1995.0,CHEMBL723,Small molecule,CARVEDILOL,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12 +359,1966.0,CHEMBL727,Small molecule,THIOGUANINE,Nc1nc2[nH]cnc2c(=S)[nH]1 +360,1990.0,CHEMBL27193,Small molecule,DILEVALOL,C[C@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1 +361,1956.0,CHEMBL728,Small molecule,PROCHLORPERAZINE,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 +362,2000.0,CHEMBL729,Small molecule,LOPINAVIR,Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O +363,1981.0,CHEMBL730,Small molecule,NITROGLYCERIN,O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-] +364,1983.0,CHEMBL734,Small molecule,ACETOHYDROXAMIC ACID,CC(=O)NO +365,1982.0,CHEMBL738,Small molecule,THIOPENTAL SODIUM,CCCC(C)C1(CC)C(=O)[N-]C(=S)NC1=O.[Na+] +366,1960.0,CHEMBL30219,Small molecule,METHOHEXITAL SODIUM,C=CCC1(C(C)C#CCC)C(=O)N=C([O-])N(C)C1=O.[Na+] +367,1994.0,CHEMBL741,Small molecule,LAMOTRIGINE,Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1 +368,1970.0,CHEMBL742,Small molecule,KETAMINE,CNC1(c2ccccc2Cl)CCCCC1=O +369,1995.0,CHEMBL744,Small molecule,RILUZOLE,Nc1nc2ccc(OC(F)(F)F)cc2s1 +370,1992.0,CHEMBL746,Small molecule,NEDOCROMIL,CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12 +371,1964.0,CHEMBL748,Small molecule,PRALIDOXIME CHLORIDE,C[n+]1ccccc1/C=N/O.[Cl-] +372,2000.0,CHEMBL750,Small molecule,ZONISAMIDE,NS(=O)(=O)Cc1noc2ccccc12 +373,1997.0,CHEMBL751,Small molecule,BROMFENAC SODIUM,Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1.[Na+] +374,1953.0,CHEMBL753,Small molecule,PHENOXYBENZAMINE,CC(COc1ccccc1)N(CCCl)Cc1ccccc1 +375,1991.0,CHEMBL754,Small molecule,FOSCARNET SODIUM,O=C([O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+] +376,1997.0,CHEMBL760,Small molecule,ANAGRELIDE,O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1 +377,1971.0,CHEMBL761,Small molecule,NAPHAZOLINE,c1ccc2c(CC3=NCCN3)cccc2c1 +378,1986.0,CHEMBL762,Small molecule,OXYMETAZOLINE,Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1 +379,1960.0,CHEMBL765,Small molecule,GUANETHIDINE,N=C(N)NCCN1CCCCCCC1 +380,1985.0,CHEMBL766,Small molecule,CILASTATIN,CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O +381,1986.0,CHEMBL768,Small molecule,ESMOLOL,COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1 +382,1985.0,CHEMBL770,Small molecule,TOLAZOLINE,c1ccc(CC2=NCCN2)cc1 +383,1964.0,CHEMBL771,Small molecule,CYCLOSERINE,N[C@@H]1CONC1=O +384,1985.0,CHEMBL148,Small molecule,IMIPENEM,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 +385,1960.0,CHEMBL772,Small molecule,RESERPINE,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC +386,1973.0,CHEMBL776,Small molecule,METAPROTERENOL,CC(C)NCC(O)c1cc(O)cc(O)c1 +387,1984.0,CHEMBL777,Small molecule,CLAVULANIC ACID,O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21 +388,1999.0,CHEMBL778,Small molecule,DEXMEDETOMIDINE,Cc1cccc([C@H](C)c2c[nH]cn2)c1C +389,2003.0,CHEMBL779,Small molecule,TADALAFIL,CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O +390,1978.0,CHEMBL33986,Small molecule,BUTORPHANOL,Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3 +391,2004.0,CHEMBL780,Small molecule,PENTETIC ACID,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O +392,1973.0,CHEMBL781,Small molecule,MAZINDOL,OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21 +393,1961.0,CHEMBL782,Small molecule,TOLBUTAMIDE,CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1 +394,2000.0,CHEMBL783,Small molecule,NATEGLINIDE,CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1 +395,1977.0,CHEMBL786,Small molecule,TAMOXIFEN CITRATE,CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O +396,1998.0,CHEMBL787,Small molecule,MONTELUKAST,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 +397,1963.0,CHEMBL788,Small molecule,IDOXURIDINE,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I +398,1964.0,CHEMBL36506,Small molecule,NOVOBIOCIN,CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C +399,1996.0,CHEMBL152,Small molecule,CIDOFOVIR,Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1 +400,1976.0,CHEMBL790,Small molecule,CHLORHEXIDINE,N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1 +401,1955.0,CHEMBL796,Small molecule,METHYLPHENIDATE,COC(=O)C(c1ccccc1)C1CCCCN1 +402,1990.0,CHEMBL285674,Small molecule,ESTAZOLAM,Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2 +403,1982.0,CHEMBL797,Small molecule,PHENSUXIMIDE,CN1C(=O)CC(c2ccccc2)C1=O +404,1953.0,CHEMBL34259,Small molecule,METHOTREXATE,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 +405,1999.0,CHEMBL799,Small molecule,CILOSTAZOL,O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1 +406,1979.0,CHEMBL802,Small molecule,MINOXIDIL,Nc1cc(N2CCCCC2)nc(N)[n+]1[O-] +407,1976.0,CHEMBL154,Small molecule,NAPROXEN,COc1ccc2cc([C@H](C)C(=O)O)ccc2c1 +408,1989.0,CHEMBL416956,Small molecule,MEFLOQUINE,OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1 +409,1969.0,CHEMBL803,Small molecule,CYTARABINE,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +410,1989.0,CHEMBL806,Small molecule,FLUTAMIDE,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +411,2003.0,CHEMBL807,Small molecule,MEMANTINE,CC12CC3CC(C)(C1)CC(N)(C3)C2 +412,1982.0,CHEMBL808,Small molecule,ECONAZOLE,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 +413,1991.0,CHEMBL809,Small molecule,SERTRALINE,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 +414,1999.0,CHEMBL810,Small molecule,TEMOZOLOMIDE,Cn1nnc2c(C(N)=O)ncn2c1=O +415,1957.0,CHEMBL811,Small molecule,BROMPHENIRAMINE,CN(C)CCC(c1ccc(Br)cc1)c1ccccn1 +416,1955.0,CHEMBL812,Small molecule,PYRIDOSTIGMINE BROMIDE,CN(C)C(=O)Oc1ccc[n+](C)c1.[Br-] +417,1997.0,CHEMBL813,Small molecule,EPROSARTAN,CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1 +418,1993.0,CHEMBL289469,Small molecule,GRANISETRON,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2 +419,1994.0,CHEMBL814,Small molecule,FLUVOXAMINE,COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1 +420,1982.0,CHEMBL815,Small molecule,DINOPROST,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +421,2009.0,CHEMBL38827,Small molecule,LUMEFANTRINE,CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1 +422,1966.0,CHEMBL817,Small molecule,TOLAZAMIDE,Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1 +423,1994.0,CHEMBL818,Small molecule,IOBENGUANE,N=C(N)NCc1cccc(I)c1 +424,1971.0,CHEMBL819,Small molecule,OXACILLIN,Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O +425,2020.0,CHEMBL290960,Small molecule,NIFURTIMOX,CC1CS(=O)(=O)CCN1/N=C/c1ccc([N+](=O)[O-])o1 +426,1954.0,CHEMBL820,Small molecule,BUSULFAN,CS(=O)(=O)OCCCCOS(C)(=O)=O +427,1939.0,CHEMBL821,Small molecule,GUANIDINE,N=C(N)N +428,1992.0,CHEMBL822,Small molecule,TERBINAFINE,CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12 +429,1991.0,CHEMBL826,Small molecule,ENOXACIN,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21 +430,1982.0,CHEMBL829,Small molecule,METHYLPROMAZINE,CC(CN(C)C)CN1c2ccccc2Sc2ccccc21 +431,1952.0,CHEMBL43128,Small molecule,PRIMAQUINE PHOSPHATE,COc1cc(NC(C)CCCN)c2ncccc2c1.O=P(O)(O)O.O=P(O)(O)O +432,1990.0,CHEMBL830,Small molecule,EFLORNITHINE,NCCCC(N)(C(=O)O)C(F)F +433,1975.0,CHEMBL831,Small molecule,LOXAPINE,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1 +434,1959.0,CHEMBL832,Small molecule,SULFINPYRAZONE,O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1 +435,1991.0,CHEMBL833,Small molecule,TICLOPIDINE,Clc1ccccc1CN1CCc2sccc2C1 +436,2017.0,CHEMBL290916,Small molecule,EDARAVONE,CC1=NN(c2ccccc2)C(=O)C1 +437,1991.0,CHEMBL834,Small molecule,PAMIDRONIC ACID,NCCC(O)(P(=O)(O)O)P(=O)(O)O +438,1997.0,CHEMBL836,Small molecule,TAMSULOSIN,CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1 +439,1986.0,CHEMBL158,Small molecule,AZTREONAM,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O +440,1985.0,CHEMBL44354,Small molecule,CEFTAZIDIME,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O +441,1991.0,CHEMBL838,Small molecule,BENAZEPRIL,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O +442,2011.0,CHEMBL41355,Small molecule,EZOGABINE,CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N +443,2010.0,CHEMBL288441,Small molecule,BOSUTINIB,COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl +444,1988.0,CHEMBL839,Small molecule,CARTEOLOL,CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2 +445,1976.0,CHEMBL841,Small molecule,LOPERAMIDE,CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 +446,1958.0,CHEMBL842,Small molecule,CHLOROTHIAZIDE,NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O +447,1999.0,CHEMBL843,Small molecule,ROSIGLITAZONE MALEATE,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O +448,1996.0,CHEMBL844,Small molecule,BRIMONIDINE,Brc1c(NC2=NCCN2)ccc2nccnc12 +449,2013.0,CHEMBL43452,Small molecule,POMALIDOMIDE,Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O +450,1978.0,CHEMBL846,Small molecule,CALCITRIOL,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O +451,1980.0,CHEMBL847,Small molecule,OXAMNIQUINE,CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1 +452,2005.0,CHEMBL848,Small molecule,LENALIDOMIDE,Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O +453,1997.0,CHEMBL849,Small molecule,TRICLOSAN,Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl +454,1996.0,CHEMBL850,Small molecule,SPARFLOXACIN,C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1 +455,1964.0,CHEMBL852,Small molecule,MELPHALAN,N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O +456,1992.0,CHEMBL853,Small molecule,ZALCITABINE,Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1 +457,1983.0,CHEMBL855,Small molecule,TRIPROLIDINE,Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1 +458,1988.0,CHEMBL296419,Small molecule,ASTEMIZOLE,COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 +459,2009.0,CHEMBL46740,Small molecule,BAZEDOXIFENE,Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12 +460,1954.0,CHEMBL856,Small molecule,PRIMIDONE,CCC1(c2ccccc2)C(=O)NCNC1=O +461,1985.0,CHEMBL857,Small molecule,BIOTIN,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +462,1946.0,CHEMBL861,Small molecule,MEPHENYTOIN,CCC1(c2ccccc2)NC(=O)N(C)C1=O +463,1986.0,CHEMBL862,Small molecule,GUANFACINE,N=C(N)NC(=O)Cc1c(Cl)cccc1Cl +464,1986.0,CHEMBL863,Small molecule,CYSTEINE,N[C@@H](CS)C(=O)O +465,2003.0,CHEMBL864,Small molecule,CARBINOXAMINE,CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1 +466,2001.0,CHEMBL865,Small molecule,VALDECOXIB,Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1 +467,1967.0,CHEMBL44884,Small molecule,ETHAMBUTOL,CC[C@@H](CO)NCCN[C@@H](CC)CO +468,2004.0,CHEMBL866,Small molecule,MYCOPHENOLIC ACID,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2 +469,1983.0,CHEMBL44657,Small molecule,ETOPOSIDE,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O +470,1951.0,CHEMBL867,Small molecule,IOPANOIC ACID,CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O +471,2009.0,CHEMBL46286,Small molecule,OMACETAXINE MEPESUCCINATE,COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 +472,1964.0,CHEMBL262777,Small molecule,VANCOMYCIN,CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O +473,1945.0,CHEMBL869,Small molecule,NITROFURAZONE,NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1 +474,1995.0,CHEMBL870,Small molecule,ALENDRONIC ACID,NCCCC(O)(P(=O)(O)O)P(=O)(O)O +475,1977.0,CHEMBL871,Small molecule,ETIDRONIC ACID,CC(O)(P(=O)(O)O)P(=O)(O)O +476,1965.0,CHEMBL159,Small molecule,VINBLASTINE,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 +477,1997.0,CHEMBL45816,Small molecule,MIBEFRADIL,COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C +478,2021.0,CHEMBL295698,Small molecule,LEVOKETOCONAZOLE,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +479,2018.0,CHEMBL298470,Small molecule,TAFENOQUINE,COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1 +480,1986.0,CHEMBL877,Small molecule,TRANEXAMIC ACID,NC[C@H]1CC[C@H](C(=O)O)CC1 +481,1973.0,CHEMBL878,Small molecule,METOLAZONE,Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C +482,1994.0,CHEMBL880,Small molecule,FAMCICLOVIR,CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O +483,2003.0,CHEMBL885,Small molecule,EMTRICITABINE,Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F +484,2006.0,CHEMBL887,Small molecule,RASAGILINE,C#CCN[C@@H]1CCc2ccccc21 +485,1996.0,CHEMBL888,Small molecule,GEMCITABINE,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +486,1976.0,CHEMBL296306,Small molecule,LACTULOSE,OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O +487,2017.0,CHEMBL48582,Small molecule,SAFINAMIDE MESYLATE,CS(=O)(=O)O.C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O +488,1974.0,CHEMBL891,Small molecule,CLOXACILLIN,Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O +489,1978.0,CHEMBL299400,Small molecule,BUTORPHANOL TARTRATE,O=C(O)C(O)C(O)C(=O)O.Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3 +490,1968.0,CHEMBL893,Small molecule,DICLOXACILLIN,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O +491,1985.0,CHEMBL894,Small molecule,BUPROPION,CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1 +492,1982.0,CHEMBL52440,Small molecule,DEXTROMETHORPHAN,COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3 +493,1956.0,CHEMBL896,Small molecule,HYDROXYZINE,OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 +494,1951.0,CHEMBL897,Small molecule,PROBENECID,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1 +495,1982.0,CHEMBL898,Small molecule,DIFLUNISAL,O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O +496,1957.0,CHEMBL900,Small molecule,ORPHENADRINE,Cc1ccccc1C(OCCN(C)C)c1ccccc1 +497,1986.0,CHEMBL902,Small molecule,FAMOTIDINE,NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1 +498,2001.0,CHEMBL904,Small molecule,DEXMETHYLPHENIDATE HYDROCHLORIDE,COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1.Cl +499,1998.0,CHEMBL905,Small molecule,RIZATRIPTAN,CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12 +500,1967.0,CHEMBL908,Small molecule,CHLORPROTHIXENE,CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21 +501,1992.0,CHEMBL911,Small molecule,ZOLPIDEM,Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1 +502,1996.0,CHEMBL914,Small molecule,FEXOFENADINE,CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 +503,1992.0,CHEMBL915,Small molecule,NEDOCROMIL SODIUM,CCCc1c2oc(C(=O)[O-])cc(=O)c2cc2c(=O)cc(C(=O)[O-])n(CC)c12.[Na+].[Na+] +504,1998.0,CHEMBL916,Small molecule,TIROFIBAN,CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O +505,1970.0,CHEMBL917,Small molecule,FLOXURIDINE,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F +506,1951.0,CHEMBL918,Small molecule,PHENACEMIDE,NC(=O)NC(=O)Cc1ccccc1 +507,1996.0,CHEMBL919,Small molecule,FOSPHENYTOIN SODIUM,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)([O-])[O-].[Na+].[Na+] +508,2002.0,CHEMBL922,Small molecule,ADEFOVIR DIPIVOXIL,CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C +509,1984.0,CHEMBL161,Small molecule,CEFTRIAXONE,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(O)nn3C)CS[C@H]12)c1csc(N)n1 +510,1998.0,CHEMBL923,Small molecule,RISEDRONIC ACID,O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O +511,2001.0,CHEMBL924,Small molecule,ZOLEDRONIC ACID,O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O +512,2006.0,CHEMBL264241,Small molecule,ANIDULAFUNGIN,CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1 +513,1978.0,CHEMBL926,Small molecule,DOBUTAMINE,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 +514,1997.0,CHEMBL927,Small molecule,CEFDINIR,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1 +515,1974.0,CHEMBL928,Small molecule,DANTROLENE SODIUM,O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)[N-]1.[Na+] +516,2020.0,CHEMBL298734,Small molecule,LONAFARNIB,NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1 +517,1997.0,CHEMBL929,Small molecule,DELAVIRDINE MESYLATE,CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1.CS(=O)(=O)O +518,2004.0,CHEMBL930,Small molecule,GLUTAMINE,NC(=O)CC[C@H](N)C(=O)O +519,1958.0,CHEMBL931,Small molecule,HALOTHANE,FC(F)(F)C(Cl)Br +520,1961.0,CHEMBL932,Small molecule,DIPYRIDAMOLE,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 +521,1961.0,CHEMBL934,Small molecule,METYRAPONE,CC(C)(C(=O)c1cccnc1)c1cccnc1 +522,1967.0,CHEMBL936,Small molecule,DIPHENIDOL,OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1 +523,1950.0,CHEMBL937,Small molecule,DIETHYLCARBAMAZINE CITRATE,CCN(CC)C(=O)N1CCN(C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O +524,1996.0,CHEMBL163,Small molecule,RITONAVIR,CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1 +525,2003.0,CHEMBL939,Small molecule,GEFITINIB,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +526,1993.0,CHEMBL940,Small molecule,GABAPENTIN,NCC1(CC(=O)O)CCCCC1 +527,2008.0,CHEMBL58323,Small molecule,ERLOSAMIDE,COC[C@@H](NC(C)=O)C(=O)NCc1ccccc1 +528,2001.0,CHEMBL941,Small molecule,IMATINIB,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +529,1997.0,CHEMBL301265,Small molecule,PRAMIPEXOLE,CCCN[C@H]1CCc2nc(N)sc2C1 +530,2004.0,CHEMBL942,Small molecule,BISACODYL,CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1 +531,1955.0,CHEMBL944,Small molecule,CHLOROPROCAINE HYDROCHLORIDE,CCN(CC)CCOC(=O)c1ccc(N)cc1Cl.Cl +532,1981.0,CHEMBL945,Small molecule,AMILORIDE,N=C(N)NC(=O)c1nc(Cl)c(N)nc1N +533,1977.0,CHEMBL946,Small molecule,AZATADINE,CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1 +534,1949.0,CHEMBL58510,Small molecule,CHLOROQUINE PHOSPHATE,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=P(O)(O)O.O=P(O)(O)O +535,2009.0,CHEMBL294199,Small molecule,CAPSAICIN,COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O +536,1999.0,CHEMBL953,Small molecule,ENTACAPONE,CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1 +537,1982.0,CHEMBL61593,Small molecule,CYCLOTHIAZIDE,NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O +538,1985.0,CHEMBL956,Small molecule,SUPROFEN,CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1 +539,2001.0,CHEMBL957,Small molecule,BOSENTAN,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO +540,1993.0,CHEMBL959,Small molecule,RIMANTADINE,CC(N)C12CC3CC(CC(C3)C1)C2 +541,1998.0,CHEMBL960,Small molecule,LEFLUNOMIDE,Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1 +542,1958.0,CHEMBL61006,Small molecule,PHENYLPROPANOLAMINE,CC(N)C(O)c1ccccc1 +543,1995.0,CHEMBL962,Small molecule,EPOPROSTENOL SODIUM,CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)[O-])O[C@H]2C[C@H]1O.[Na+] +544,1959.0,CHEMBL963,Small molecule,OXYMORPHONE,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5 +545,1951.0,CHEMBL964,Small molecule,DISULFIRAM,CCN(CC)C(=S)SSC(=S)N(CC)CC +546,1972.0,CHEMBL965,Small molecule,CARBACHOL,C[N+](C)(C)CCOC(N)=O +547,1981.0,CHEMBL967,Small molecule,TEMAZEPAM,CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21 +548,1970.0,CHEMBL968,Small molecule,FLURAZEPAM,CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21 +549,1982.0,CHEMBL969,Small molecule,PRAZEPAM,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1 +550,1981.0,CHEMBL970,Small molecule,HALAZEPAM,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC(F)(F)F +551,1973.0,CHEMBL971,Small molecule,PENTOBARBITAL SODIUM,CCCC(C)C1(CC)C(=O)N=C([O-])NC1=O.[Na+] +552,1989.0,CHEMBL972,Small molecule,SELEGILINE,C#CCN(C)[C@H](C)Cc1ccccc1 +553,2012.0,CHEMBL973,Small molecule,TERIFLUNOMIDE,C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1 +554,1988.0,CHEMBL975,Small molecule,MESNA,O=S(=O)([O-])CCS.[Na+] +555,1992.0,CHEMBL64391,Small molecule,ITRACONAZOLE,CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O +556,1982.0,CHEMBL64894,Small molecule,GENTIAN VIOLET,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-] +557,1982.0,CHEMBL976,Small molecule,PRAZIQUANTEL,O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1 +558,1955.0,CHEMBL977,Small molecule,HYDROCORTISONE HEMISUCCINATE,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O +559,1986.0,CHEMBL978,Small molecule,METHACHOLINE,CC(=O)OC(C)C[N+](C)(C)C +560,1955.0,CHEMBL979,Small molecule,MEPROBAMATE,CCCC(C)(COC(N)=O)COC(N)=O +561,2002.0,CHEMBL980,Small molecule,GUAIFENESIN,COc1ccccc1OCC(O)CO +562,2008.0,CHEMBL981,Small molecule,FENOFIBRIC ACID,CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O +563,1995.0,CHEMBL982,Small molecule,NALMEFENE,C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 +564,1952.0,CHEMBL983,Small molecule,SUCCINYLCHOLINE CHLORIDE,C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-] +565,1992.0,CHEMBL984,Small molecule,MIVACURIUM CHLORIDE,COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2.[Cl-].[Cl-] +566,1996.0,CHEMBL985,Small molecule,UREA,NC(N)=O +567,2015.0,CHEMBL65375,Small molecule,TIPIRACIL HYDROCHLORIDE,Cl.N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl +568,1963.0,CHEMBL989,Small molecule,FLUOCINOLONE ACETONIDE,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 +569,1996.0,CHEMBL990,Small molecule,BUTENAFINE,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12 +570,1994.0,CHEMBL991,Small molecule,STAVUDINE,Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O +571,1995.0,CHEMBL995,Small molecule,LOSARTAN POTASSIUM,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1.[K+] +572,1978.0,CHEMBL996,Small molecule,CEFOXITIN,CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21 +573,2003.0,CHEMBL997,Small molecule,IBANDRONIC ACID,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O +574,1993.0,CHEMBL998,Small molecule,LORATADINE,CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 +575,1995.0,CHEMBL1000,Small molecule,CETIRIZINE,O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 +576,2005.0,CHEMBL70418,Small molecule,CLOBAZAM,CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21 +577,1999.0,CHEMBL1002,Small molecule,LEVOSALBUTAMOL,CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1 +578,1984.0,CHEMBL1003,Small molecule,CLAVULANATE POTASSIUM,O=C([O-])[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21.[K+] +579,1948.0,CHEMBL1004,Small molecule,DOXYLAMINE,CN(C)CCOC(C)(c1ccccc1)c1ccccn1 +580,1996.0,CHEMBL1005,Small molecule,REMIFENTANIL,CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1 +581,1999.0,CHEMBL70927,Small molecule,DEFERIPRONE,Cc1c(O)c(=O)ccn1C +582,1995.0,CHEMBL1006,Small molecule,AMIFOSTINE,NCCCNCCSP(=O)(O)O +583,1990.0,CHEMBL1008,Small molecule,BEPRIDIL,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1 +584,1970.0,CHEMBL1009,Small molecule,LEVODOPA,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O +585,1981.0,CHEMBL1010,Small molecule,CEFOTAXIME SODIUM,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1.[Na+] +586,2008.0,CHEMBL308954,Small molecule,ETRAVIRINE,Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br +587,2021.0,CHEMBL306700,Small molecule,VILOXAZINE,CCOc1ccccc1OCC1CNCCO1 +588,1991.0,CHEMBL1013,Small molecule,LORACARBEF,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1 +589,1982.0,CHEMBL74632,Small molecule,MOXALACTAM,CO[C@@]1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21 +590,1998.0,CHEMBL1014,Small molecule,CANDESARTAN CILEXETIL,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +591,1998.0,CHEMBL1017,Small molecule,TELMISARTAN,CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1 +592,1947.0,CHEMBL1018,Small molecule,DIENESTROL,C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1 +593,1976.0,CHEMBL1020,Small molecule,TOLMETIN,Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1 +594,2005.0,CHEMBL1021,Small molecule,NEPAFENAC,NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N +595,1974.0,CHEMBL75880,Small molecule,PERHEXILINE,C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1 +596,1999.0,CHEMBL1023,Small molecule,BEXAROTENE,C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C +597,1988.0,CHEMBL1024,Small molecule,IFOSFAMIDE,O=P1(NCCCl)OCCCN1CCCl +598,1957.0,CHEMBL1025,Small molecule,ISOFLUROPHATE,CC(C)OP(=O)(F)OC(C)C +599,1997.0,CHEMBL1026,Small molecule,FENOLDOPAM MESYLATE,CS(=O)(=O)O.Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1 +600,1997.0,CHEMBL1027,Small molecule,TIAGABINE,Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C +601,2002.0,CHEMBL76370,Small molecule,TEGASEROD,CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12 +602,2019.0,CHEMBL431770,Small molecule,ISTRADEFYLLINE,CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O +603,2003.0,CHEMBL1029,Small molecule,MIGLUSTAT,CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO +604,1988.0,CHEMBL1034,Small molecule,DICLOFENAC SODIUM,O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+] +605,1982.0,CHEMBL1037,Small molecule,GUANADREL,N=C(N)NCC1COC2(CCCCC2)O1 +606,1980.0,CHEMBL1040,Small molecule,CALCIFEDIOL,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12 +607,1999.0,CHEMBL1042,Small molecule,CHOLECALCIFEROL,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12 +608,1979.0,CHEMBL1043,Small molecule,DAPSONE,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 +609,1964.0,CHEMBL1046,Small molecule,AMINOCAPROIC ACID,NCCCCCC(=O)O +610,1977.0,CHEMBL311498,Small molecule,CIANIDANOL,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2 +611,1996.0,CHEMBL1051,Small molecule,LATANOPROST,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +612,1960.0,CHEMBL1054,Small molecule,TRICHLORMETHIAZIDE,NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O +613,1960.0,CHEMBL1055,Small molecule,CHLORTHALIDONE,NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl +614,2004.0,CHEMBL1059,Small molecule,PREGABALIN,CC(C)C[C@H](CN)CC(=O)O +615,1957.0,CHEMBL1060,Small molecule,SODIUM PHOSPHATE,O=P([O-])([O-])O.[Na+].[Na+] +616,1991.0,CHEMBL1064,Small molecule,SIMVASTATIN,CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 +617,1991.0,CHEMBL83063,Small molecule,RITODRINE,CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1 +618,2000.0,CHEMBL1068,Small molecule,OXCARBAZEPINE,NC(=O)N1c2ccccc2CC(=O)c2ccccc21 +619,1996.0,CHEMBL1069,Small molecule,VALSARTAN,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@H](C(=O)O)C(C)C +620,1986.0,CHEMBL315838,Small molecule,ENCAINIDE,COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1 +621,1991.0,CHEMBL1070,Small molecule,NABUMETONE,COc1ccc2cc(CCC(C)=O)ccc2c1 +622,1992.0,CHEMBL1071,Small molecule,OXAPROZIN,O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1 +623,1955.0,CHEMBL86715,Small molecule,PROCYCLIDINE,OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1 +624,1983.0,CHEMBL1072,Small molecule,BUMETANIDE,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 +625,1984.0,CHEMBL1073,Small molecule,GLIPIZIDE,Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1 +626,2020.0,CHEMBL87493,Small molecule,FENFLURAMINE,CCNC(C)Cc1cccc(C(F)(F)F)c1 +627,1990.0,CHEMBL1075,Small molecule,MORICIZINE,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2 +628,2009.0,CHEMBL87992,Small molecule,ESLICARBAZEPINE ACETATE,CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21 +629,1997.0,CHEMBL1077,Small molecule,BROMFENAC,Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1 +630,1996.0,CHEMBL1079,Small molecule,TIZANIDINE,Clc1ccc2nsnc2c1NC1=NCCN1 +631,2009.0,CHEMBL89598,Small molecule,VIGABATRIN,C=CC(N)CCC(=O)O +632,1963.0,CHEMBL90555,Small molecule,VINCRISTINE,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 +633,1974.0,CHEMBL1082,Small molecule,AMOXICILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O +634,1992.0,CHEMBL313972,Small molecule,MASOPROCOL,C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1 +635,2010.0,CHEMBL314854,Small molecule,FINGOLIMOD,CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1 +636,1961.0,CHEMBL1085,Small molecule,ACETOPHENAZINE,CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2 +637,1982.0,CHEMBL1086,Small molecule,DIBUCAINE,CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1 +638,1960.0,CHEMBL1087,Small molecule,MEPIVACAINE,Cc1cccc(C)c1NC(=O)C1CCCCN1C +639,1970.0,CHEMBL1088,Small molecule,MESORIDAZINE,CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21 +640,1961.0,CHEMBL1089,Small molecule,PHENELZINE,NNCCc1ccccc1 +641,1976.0,CHEMBL1090,Small molecule,VIDARABINE,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O +642,2016.0,CHEMBL90593,Small molecule,PRASTERONE,C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 +643,1951.0,CHEMBL1091,Small molecule,HYDROCORTISONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +644,1949.0,CHEMBL1092,Small molecule,TRIHEXYPHENIDYL HYDROCHLORIDE,Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1 +645,2000.0,CHEMBL1093,Small molecule,ARTICAINE,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC +646,1993.0,CHEMBL1094,Small molecule,FELBAMATE,NC(=O)OCC(COC(N)=O)c1ccccc1 +647,1957.0,CHEMBL1095,Small molecule,ETHOTOIN,CCN1C(=O)NC(c2ccccc2)C1=O +648,1996.0,CHEMBL1096,Small molecule,AMLEXANOX,CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1 +649,1972.0,CHEMBL1098,Small molecule,BUPIVACAINE,CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C +650,2011.0,CHEMBL93268,Small molecule,SODIUM NITRITE,O=N[O-].[Na+] +651,1949.0,CHEMBL1100,Small molecule,PARAMETHADIONE,CCC1(C)OC(=O)N(C)C1=O +652,1959.0,CHEMBL1101,Small molecule,BIPERIDEN,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 +653,1976.0,CHEMBL1102,Small molecule,GLUTETHIMIDE,CCC1(c2ccccc2)CCC(=O)NC1=O +654,1958.0,CHEMBL1103,Small molecule,FURAZOLIDONE,O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1 +655,1951.0,CHEMBL1104,Small molecule,EDROPHONIUM,CC[N+](C)(C)c1cccc(O)c1 +656,2003.0,CHEMBL1106,Small molecule,EPINASTINE,NC1=NCC2c3ccccc3Cc3ccccc3N12 +657,1992.0,CHEMBL1107,Small molecule,HALOFANTRINE,CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12 +658,1970.0,CHEMBL1108,Small molecule,DROPERIDOL,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1 +659,1982.0,CHEMBL1109,Small molecule,SULFAPHENAZOLE,Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1 +660,2000.0,CHEMBL1110,Small molecule,ALOSETRON,Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O +661,2007.0,CHEMBL1111,Small molecule,AMBRISENTAN,COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O +662,2002.0,CHEMBL1112,Small molecule,ARIPIPRAZOLE,O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1 +663,1980.0,CHEMBL1113,Small molecule,AMOXAPINE,Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2 +664,1955.0,CHEMBL1115,Small molecule,PYRIDOSTIGMINE,CN(C)C(=O)Oc1ccc[n+](C)c1 +665,1997.0,CHEMBL1116,Small molecule,RALOXIFENE HYDROCHLORIDE,Cl.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 +666,1990.0,CHEMBL1117,Small molecule,IDARUBICIN,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O +667,1996.0,CHEMBL95889,Small molecule,BETAINE,C[N+](C)(C)CC(=O)O +668,2008.0,CHEMBL1118,Small molecule,DESVENLAFAXINE,CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1 +669,2008.0,CHEMBL317052,Small molecule,REGADENOSON,CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1 +670,2013.0,CHEMBL99946,Small molecule,LEVOMILNACIPRAN,CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN +671,1967.0,CHEMBL100116,Small molecule,PENTAZOCINE,CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C +672,1950.0,CHEMBL1123,Small molecule,DICYCLOMINE,CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1 +673,1988.0,CHEMBL1126,Small molecule,PENICILLIN G SODIUM,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+] +674,1951.0,CHEMBL1128,Small molecule,EDROPHONIUM CHLORIDE,CC[N+](C)(C)c1cccc(O)c1.[Cl-] +675,1980.0,CHEMBL1129,Small molecule,TRIFLURIDINE,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F +676,1996.0,CHEMBL1131,Small molecule,ACITRETIN,COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C +677,1975.0,CHEMBL1133,Small molecule,OXYBUTYNIN CHLORIDE,CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl +678,1982.0,CHEMBL1134,Small molecule,DECAMETHONIUM BROMIDE,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C.[Br-].[Br-] +679,2004.0,CHEMBL1136,Small molecule,TELITHROMYCIN,CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C +680,2002.0,CHEMBL1138,Small molecule,EZETIMIBE,O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1 +681,1995.0,CHEMBL1139,Small molecule,EPOPROSTENOL,CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)O[C@H]2C[C@H]1O +682,2018.0,CHEMBL110458,Small molecule,MIGALASTAT,OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O +683,2008.0,CHEMBL108545,Small molecule,METHYL SALICYLATE,COC(=O)c1ccccc1O +684,1979.0,CHEMBL1141,Small molecule,POTASSIUM IODIDE,[I-].[K+] +685,1991.0,CHEMBL1144,Small molecule,PRAVASTATIN,CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21 +686,1993.0,CHEMBL1148,Small molecule,TORSEMIDE,Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1 +687,1985.0,CHEMBL1149,Small molecule,LEVOCARNITINE,C[N+](C)(C)C[C@H](O)CC(=O)[O-] +688,1955.0,CHEMBL1152,Small molecule,PREDNISOLONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +689,1973.0,CHEMBL113178,Small molecule,SELENOMETHIONINE,C[Se]CC[C@H](N)C(=O)O +690,2003.0,CHEMBL325041,Small molecule,BORTEZOMIB,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O +691,1989.0,CHEMBL1159,Small molecule,PINACIDIL,CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C +692,1987.0,CHEMBL1161,Small molecule,MOMETASONE FUROATE,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl +693,1962.0,CHEMBL1162,Small molecule,NORETHINDRONE,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C +694,2003.0,CHEMBL1163,Small molecule,ATAZANAVIR,COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C +695,1995.0,CHEMBL1165,Small molecule,MOEXIPRIL,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O +696,2000.0,CHEMBL1166,Small molecule,ARGATROBAN,CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1 +697,1971.0,CHEMBL1167,Small molecule,SPECTINOMYCIN,CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O +698,1991.0,CHEMBL1168,Small molecule,RAMIPRIL,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21 +699,1987.0,CHEMBL419213,Small molecule,LISINOPRIL,NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.O.O +700,1950.0,CHEMBL1169,Small molecule,AMINOSALICYLIC ACID,Nc1ccc(C(=O)O)c(O)c1 +701,1974.0,CHEMBL1170,Small molecule,TESTOSTERONE PROPIONATE,CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C +702,2018.0,CHEMBL117287,Small molecule,PRUCALOPRIDE,COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1 +703,2001.0,CHEMBL1172,Small molecule,DESLORATADINE,Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1 +704,2004.0,CHEMBL1175,Small molecule,DULOXETINE,CNCC[C@H](Oc1cccc2ccccc12)c1cccs1 +705,1975.0,CHEMBL1177,Small molecule,PEMOLINE,NC1=NC(=O)C(c2ccccc2)O1 +706,2008.0,CHEMBL117785,Small molecule,TETRABENAZINE,COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2 +707,2017.0,CHEMBL71595,Small molecule,HYDROGEN PEROXIDE,OO +708,1973.0,CHEMBL1184,Small molecule,ACETYLCHOLINE CHLORIDE,CC(=O)OCC[N+](C)(C)C.[Cl-] +709,1997.0,CHEMBL1185,Small molecule,ZOLMITRIPTAN,CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 +710,1982.0,CHEMBL1190,Small molecule,DECAMETHONIUM,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C +711,1945.0,CHEMBL339427,Small molecule,TUBOCURARINE,COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C +712,1953.0,CHEMBL1191,Small molecule,SULFAMETHIZOLE,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 +713,1994.0,CHEMBL1193,Small molecule,PHENIRAMINE,CN(C)CCC(c1ccccc1)c1ccccn1 +714,1965.0,CHEMBL1194,Small molecule,PRILOCAINE,CCCNC(C)C(=O)Nc1ccccc1C +715,1982.0,CHEMBL1195,Small molecule,PROPOXYCAINE,CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC +716,1953.0,CHEMBL1196,Small molecule,PROPARACAINE,CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N +717,1982.0,CHEMBL1197,Small molecule,HEXYLCAINE,CC(CNC1CCCCC1)OC(=O)c1ccccc1 +718,1976.0,CHEMBL1198,Small molecule,PRAMOXINE,CCCCOc1ccc(OCCCN2CCOCC2)cc1 +719,1982.0,CHEMBL1200,Small molecule,BENOXINATE,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N +720,1967.0,CHEMBL1201,Small molecule,THIOTHIXENE,CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1 +721,1987.0,CHEMBL1202,Small molecule,CIPROFLOXACIN HYDROCHLORIDE,Cl.O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O +722,1997.0,CHEMBL1205,Small molecule,NELFINAVIR MESYLATE,CS(=O)(=O)O.Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C +723,1982.0,CHEMBL1206,Small molecule,ETHOPROPAZINE,CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21 +724,1980.0,CHEMBL1208,Small molecule,CINOXACIN,CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 +725,2015.0,CHEMBL334966,Small molecule,CANGRELOR,CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O +726,1982.0,CHEMBL340978,Small molecule,BENOXAPROFEN,CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1 +727,1952.0,CHEMBL1215,Small molecule,PHENYLEPHRINE,CNC[C@H](O)c1cccc(O)c1 +728,2005.0,CHEMBL1218,Small molecule,RAMELTEON,CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3 +729,1999.0,CHEMBL1219,Small molecule,RABEPRAZOLE,COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C +730,2004.0,CHEMBL1220,Small molecule,TINIDAZOLE,CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C +731,1985.0,CHEMBL1221,Small molecule,SULCONAZOLE,Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 +732,1947.0,CHEMBL1223,Small molecule,PENICILLIN G POTASSIUM,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[K+] +733,1994.0,CHEMBL1224,Small molecule,ACRIVASTINE,Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1 +734,2009.0,CHEMBL344159,Small molecule,TOLVAPTAN,Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1 +735,1960.0,CHEMBL1228,Small molecule,OXYPHENBUTAZONE,CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O +736,1999.0,CHEMBL1229,Small molecule,OSELTAMIVIR,CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1 +737,2014.0,CHEMBL139367,Small molecule,PERAMIVIR,CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N +738,1975.0,CHEMBL1231,Small molecule,OXYBUTYNIN,CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 +739,2001.0,CHEMBL1232,Small molecule,ERTAPENEM SODIUM,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12.[Na+] +740,1959.0,CHEMBL1233,Small molecule,CARISOPRODOL,CCCC(C)(COC(N)=O)COC(=O)NC(C)C +741,1968.0,CHEMBL1234,Small molecule,DEFEROXAMINE MESYLATE,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN.CS(=O)(=O)O +742,1987.0,CHEMBL1237,Small molecule,LISINOPRIL,NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O +743,1995.0,CHEMBL1238,Small molecule,AZELAIC ACID,O=C(O)CCCCCCCC(=O)O +744,1976.0,CHEMBL1239,Small molecule,BENZYL BENZOATE,O=C(OCc1ccccc1)c1ccccc1 +745,1953.0,CHEMBL1240,Small molecule,PROPANTHELINE BROMIDE,CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C.[Br-] +746,1948.0,CHEMBL1241,Small molecule,TRIPELENNAMINE,CN(C)CCN(Cc1ccccc1)c1ccccn1 +747,1987.0,CHEMBL1242,Small molecule,PHENAZOPYRIDINE,Nc1ccc(/N=N/c2ccccc2)c(N)n1 +748,1945.0,CHEMBL1243,Small molecule,SULFABENZAMIDE,Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1 +749,1982.0,CHEMBL1245,Small molecule,TRIMETHAPHAN CAMSYLATE,CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1 +750,1979.0,CHEMBL1256,Small molecule,ISOFLURANE,FC(F)OC(Cl)C(F)(F)F +751,2015.0,CHEMBL142438,Small molecule,NITROGEN,N#N +752,1972.0,CHEMBL1257,Small molecule,ENFLURANE,FC(F)OC(F)(F)C(F)Cl +753,1982.0,CHEMBL1259,Small molecule,METOCURINE,COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3 +754,1982.0,CHEMBL1261,Small molecule,CITRIC ACID,O=C(O)CC(O)(CC(=O)O)C(=O)O +755,1988.0,CHEMBL1262,Small molecule,OXICONAZOLE,Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 +756,1994.0,CHEMBL1263,Small molecule,SALMETEROL,OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O +757,1996.0,CHEMBL1265,Small molecule,ADAPALENE,COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2 +758,1979.0,CHEMBL1266,Small molecule,TETRAHYDROZOLINE,c1ccc2c(c1)CCCC2C1=NCCN1 +759,1982.0,CHEMBL1271,Small molecule,PENTOLINIUM,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1 +760,1997.0,CHEMBL1272,Small molecule,REPAGLINIDE,CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O +761,1996.0,CHEMBL1274,Small molecule,NILUTAMIDE,CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O +762,1988.0,CHEMBL1275,Small molecule,PERGOLIDE MESYLATE,CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O +763,1998.0,CHEMBL1278,Small molecule,NARATRIPTAN,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1 +764,2001.0,CHEMBL1279,Small molecule,FROVATRIPTAN,CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1 +765,1981.0,CHEMBL1280,Small molecule,VERAPAMIL HYDROCHLORIDE,COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.Cl +766,1997.0,CHEMBL1282,Small molecule,IMIQUIMOD,CC(C)Cn1cnc2c(N)nc3ccccc3c21 +767,1999.0,CHEMBL1286,Small molecule,LEVETIRACETAM,CC[C@@H](C(N)=O)N1CCCC1=O +768,1982.0,CHEMBL1289,Small molecule,HALOPROGIN,Clc1cc(Cl)c(OCC#CI)cc1Cl +769,1987.0,CHEMBL1290,Small molecule,PENBUTOLOL,CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1 +770,1989.0,CHEMBL1291,Small molecule,METIPRANOLOL,CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C +771,1986.0,CHEMBL1292,Small molecule,CLOFAZIMINE,CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 +772,1950.0,CHEMBL1294,Small molecule,QUINIDINE,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 +773,1985.0,CHEMBL1295,Small molecule,BUTOCONAZOLE,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1 +774,1988.0,CHEMBL1296,Small molecule,CEFOTIAM,CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1 +775,1976.0,CHEMBL1297,Small molecule,FENOPROFEN,CC(C(=O)O)c1cccc(Oc2ccccc2)c1 +776,1981.0,CHEMBL157101,Small molecule,KETOCONAZOLE,CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +777,2005.0,CHEMBL170,Small molecule,QUININE,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 +778,1953.0,CHEMBL1301,Small molecule,HYDROXYSTILBAMIDINE,N=C(N)c1ccc(/C=C/c2ccc(C(=N)N)cc2O)cc1 +779,2007.0,CHEMBL1303,Small molecule,ROTIGOTINE,CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1 +780,1994.0,CHEMBL1305,Small molecule,ANTAZOLINE,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1 +781,1987.0,CHEMBL1306,Small molecule,TERCONAZOLE,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +782,1997.0,CHEMBL1308,Small molecule,FOMEPIZOLE,Cc1cn[nH]c1 +783,1991.0,CHEMBL1311,Small molecule,ISOSORBIDE MONONITRATE,O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O +784,1988.0,CHEMBL1314,Small molecule,TIOPRONIN,CC(S)C(=O)NCC(=O)O +785,1987.0,CHEMBL1316,Small molecule,CARPROFEN,CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 +786,1969.0,CHEMBL1321,Small molecule,PROCARBAZINE,CNNCc1ccc(C(=O)NC(C)C)cc1 +787,2006.0,CHEMBL1323,Small molecule,DARUNAVIR,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +788,1998.0,CHEMBL1324,Small molecule,TOLCAPONE,Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1 +789,1974.0,CHEMBL1328,Small molecule,PENTAGASTRIN,CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O +790,2005.0,CHEMBL1336,Small molecule,SORAFENIB,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1 +791,2000.0,CHEMBL168815,Small molecule,CEVIMELINE,CC1OC2(CS1)CN1CCC2CC1 +792,2002.0,CHEMBL1337,Small molecule,NITISINONE,O=C1CCCC(=O)C1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] +793,2018.0,CHEMBL354077,Small molecule,AMIFAMPRIDINE,Nc1ccncc1N +794,2012.0,CHEMBL354541,Small molecule,LOMITAPIDE,O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1 +795,2003.0,CHEMBL1339,Small molecule,VARDENAFIL HYDROCHLORIDE,CCCc1nc(C)c2c(O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn12.Cl +796,2002.0,CHEMBL1342,Small molecule,OXYBATE,O=C(O)CCCO +797,1960.0,CHEMBL1345,Small molecule,GUANETHIDINE MONOSULFATE,N=C(N)NCCN1CCCCCCC1.O=S(=O)(O)O +798,2004.0,CHEMBL1346,Small molecule,DARIFENACIN,NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1 +799,1999.0,CHEMBL175247,Small molecule,ORLISTAT,CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O +800,2011.0,CHEMBL175691,Small molecule,RILPIVIRINE,Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1 +801,1995.0,CHEMBL1349,Small molecule,VALACYCLOVIR,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21 +802,2017.0,CHEMBL180022,Small molecule,NERATINIB,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C +803,1997.0,CHEMBL1350,Small molecule,TILUDRONIC ACID,O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O +804,2012.0,CHEMBL360328,Small molecule,LORCASERIN,C[C@H]1CNCCc2ccc(Cl)cc21 +805,1985.0,CHEMBL1353,Small molecule,SODIUM BICARBONATE,O=C([O-])O.[Na+] +806,1983.0,CHEMBL1354,Small molecule,SODIUM ACETATE,CC(=O)[O-].[Na+] +807,1983.0,CHEMBL1355,Small molecule,SODIUM CITRATE,O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+] +808,1987.0,CHEMBL1356,Small molecule,SODIUM BENZOATE,O=C([O-])c1ccccc1.[Na+] +809,2002.0,CHEMBL1358,Small molecule,FULVESTRANT,C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O +810,2001.0,CHEMBL1359,Small molecule,ERTAPENEM,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12 +811,1965.0,CHEMBL174,Small molecule,AMPICILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O +812,1982.0,CHEMBL360055,Small molecule,GALLAMINE,CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC +813,1983.0,CHEMBL1360,Small molecule,ATRACURIUM,COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC +814,1972.0,CHEMBL185073,Small molecule,PANCURONIUM,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1 +815,2006.0,CHEMBL1363,Small molecule,ARFORMOTEROL,COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1 +816,1985.0,CHEMBL1364,Small molecule,PYRIDOXINE,Cc1ncc(CO)c(CO)c1O +817,2009.0,CHEMBL184412,Small molecule,DRONEDARONE,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +818,1986.0,CHEMBL363295,Small molecule,TERODILINE,CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C +819,1983.0,CHEMBL1368,Small molecule,"SODIUM PHOSPHATE, MONOBASIC",O=P([O-])(O)O.[Na+] +820,1982.0,CHEMBL186314,Small molecule,SODIUM CARBONATE,O=C([O-])[O-].[Na+].[Na+] +821,2011.0,CHEMBL439849,Small molecule,VILAZODONE,N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1 +822,1994.0,CHEMBL1370,Small molecule,BUDESONIDE,CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 +823,1984.0,CHEMBL361506,Small molecule,PENTAMIDINE ISETHIONATE,N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO +824,1987.0,CHEMBL188952,Small molecule,PIRPROFEN,CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1 +825,1958.0,CHEMBL1371,Small molecule,CHLORZOXAZONE,O=c1[nH]c2cc(Cl)ccc2o1 +826,2020.0,CHEMBL361497,Small molecule,ARTESUNATE,C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 +827,2016.0,CHEMBL191083,Small molecule,METHYLENE BLUE,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 +828,2008.0,CHEMBL1372,Small molecule,OXIGLUTATIONE,N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O +829,1998.0,CHEMBL1373,Small molecule,MODAFINIL,NC(=O)C[S+]([O-])C(c1ccccc1)c1ccccc1 +830,2018.0,CHEMBL190461,Small molecule,CANNABIDIOL,C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O +831,2015.0,CHEMBL189963,Small molecule,PALBOCICLIB,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O +832,2000.0,CHEMBL1377,Small molecule,CHLOROGUANIDE,CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1 +833,1961.0,CHEMBL1378,Small molecule,THIETHYLPERAZINE,CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2 +834,2011.0,CHEMBL193240,Small molecule,ROFLUMILAST,O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 +835,1998.0,CHEMBL1380,Small molecule,ABACAVIR,Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1 +836,1998.0,CHEMBL1382,Small molecule,TOLTERODINE,Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1 +837,2021.0,CHEMBL426084,Small molecule,SAMIDORPHAN,NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C3 +838,1969.0,CHEMBL370143,Small molecule,PAROMOMYCIN,NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O +839,1973.0,CHEMBL1384,Small molecule,KANAMYCIN,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O +840,1961.0,CHEMBL1387,Small molecule,NORETHYNODREL,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C +841,1952.0,CHEMBL1388,Small molecule,MONOBENZONE,Oc1ccc(OCc2ccccc2)cc1 +842,1982.0,CHEMBL1389,Small molecule,LEVONORGESTREL,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC +843,1960.0,CHEMBL1393,Small molecule,SPIRONOLACTONE,CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12 +844,2021.0,CHEMBL363392,Small molecule,MARALIXIBAT,CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)[C@H]1O +845,1973.0,CHEMBL1395,Small molecule,METHYLTESTOSTERONE,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O +846,2011.0,CHEMBL198362,Small molecule,RIVAROXABAN,O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1 +847,2006.0,CHEMBL1396,Small molecule,VARENICLINE,c1cnc2cc3c(cc2n1)C1CNCC3C1 +848,1981.0,CHEMBL177,Small molecule,AMIKACIN,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O +849,2017.0,CHEMBL370805,Small molecule,COCAINE,COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C +850,2006.0,CHEMBL1397,Small molecule,POSACONAZOLE,CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O +851,1946.0,CHEMBL372795,Small molecule,STREPTOMYCIN,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O +852,1979.0,CHEMBL178,Small molecule,DAUNORUBICIN,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 +853,1995.0,CHEMBL1399,Small molecule,ANASTROZOLE,CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1 +854,2002.0,CHEMBL1401,Small molecule,NITAZOXANIDE,CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1 +855,2012.0,CHEMBL204656,Small molecule,ELVITEGRAVIR,COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C +856,2021.0,CHEMBL203321,Small molecule,BRINCIDOFOVIR,CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O +857,2006.0,CHEMBL1404,Small molecule,RANOLAZINE,COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1 +858,2014.0,CHEMBL206253,Small molecule,NETUPITANT,Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +859,1979.0,CHEMBL1405,Small molecule,ESTRONE,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O +860,2015.0,CHEMBL205596,Small molecule,CHOLIC ACID,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C +861,1994.0,CHEMBL1409,Small molecule,FLUVOXAMINE MALEATE,COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1.O=C(O)/C=C\C(=O)O +862,2019.0,CHEMBL207538,Small molecule,BREXANOLONE,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C +863,2016.0,CHEMBL211456,Small molecule,EPHEDRINE,CN[C@@H](C)[C@H](O)c1ccccc1 +864,1982.0,CHEMBL1413,Small molecule,CICLOPIROX,Cc1cc(C2CCCCC2)n(O)c(=O)c1 +865,2014.0,CHEMBL443052,Small molecule,TAVABOROLE,OB1OCc2cc(F)ccc21 +866,2013.0,CHEMBL211471,Small molecule,NEOSTIGMINE METHYLSULFATE,CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.COS(=O)(=O)[O-] +867,2000.0,CHEMBL215645,Small molecule,RIVASTIGMINE TARTRATE,CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1.O=C(O)C(O)C(O)C(=O)O +868,1965.0,CHEMBL378544,Small molecule,VINBLASTINE SULFATE,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O +869,1997.0,CHEMBL1419,Small molecule,SIBUTRAMINE,CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1 +870,1964.0,CHEMBL1420,Small molecule,PRALIDOXIME,C[n+]1ccccc1C=NO +871,2011.0,CHEMBL218394,Small molecule,BOCEPREVIR,CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C +872,2009.0,CHEMBL385517,Small molecule,SAXAGLIPTIN,N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2 +873,2006.0,CHEMBL1421,Small molecule,DASATINIB,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +874,2006.0,CHEMBL1422,Small molecule,SITAGLIPTIN,N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F +875,1984.0,CHEMBL1423,Small molecule,PIMOZIDE,O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 +876,1972.0,CHEMBL386630,Small molecule,TESTOSTERONE,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O +877,1953.0,CHEMBL1425,Small molecule,MERCAPTOPURINE,Sc1ncnc2nc[nH]c12 +878,1973.0,CHEMBL181,Small molecule,DIAZOXIDE,CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1 +879,1971.0,CHEMBL374478,Small molecule,RIFAMPIN,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C +880,1988.0,CHEMBL1428,Small molecule,NIMODIPINE,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1 +881,1958.0,CHEMBL384467,Small molecule,DEXAMETHASONE,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +882,1989.0,CHEMBL182,Small molecule,GANCICLOVIR,Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1 +883,1982.0,CHEMBL184,Small molecule,ACYCLOVIR,Nc1nc2c(ncn2COCCO)c(=O)[nH]1 +884,2006.0,CHEMBL374731,Small molecule,TELBIVUDINE,Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O +885,1994.0,CHEMBL218490,Small molecule,DORZOLAMIDE,CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 +886,1998.0,CHEMBL220491,Small molecule,BRINZOLAMIDE,CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 +887,1996.0,CHEMBL220492,Small molecule,TOPIRAMATE,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 +888,2012.0,CHEMBL221959,Small molecule,TOFACITINIB,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 +889,1962.0,CHEMBL185,Small molecule,FLUOROURACIL,O=c1[nH]cc(F)c(=O)[nH]1 +890,1970.0,CHEMBL1430,Small molecule,PENICILLAMINE,CC(C)(S)[C@@H](N)C(=O)O +891,1995.0,CHEMBL1431,Small molecule,METFORMIN,CN(C)C(=N)NC(=N)N +892,1953.0,CHEMBL376897,Small molecule,METHSCOPOLAMINE,C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12 +893,1967.0,CHEMBL1433,Small molecule,DOXYCYCLINE ANHYDROUS,C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21 +894,1971.0,CHEMBL1434,Small molecule,MINOCYCLINE,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O +895,1973.0,CHEMBL1435,Small molecule,CEFAZOLIN,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1 +896,1996.0,CHEMBL186,Small molecule,CEFEPIME,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1 +897,2005.0,CHEMBL222559,Small molecule,TIPRANAVIR,CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1 +898,1999.0,CHEMBL222813,Small molecule,ZANAMIVIR,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N +899,1993.0,CHEMBL1439,Small molecule,TAZOBACTAM SODIUM,C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+] +900,2005.0,CHEMBL376140,Small molecule,TIGECYCLINE,CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O +901,2012.0,CHEMBL376488,Small molecule,BEDAQUILINE,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 +902,2006.0,CHEMBL1440,Small molecule,TETRACYCLINE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12 +903,1965.0,CHEMBL1441,Small molecule,ETHIONAMIDE,CCc1cc(C(N)=S)ccn1 +904,2004.0,CHEMBL225072,Small molecule,PEMETREXED,Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1 +905,1952.0,CHEMBL389621,Small molecule,HYDROCORTISONE,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +906,1965.0,CHEMBL1443,Small molecule,NAFCILLIN,CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O +907,1997.0,CHEMBL1444,Small molecule,LETROZOLE,N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1 +908,1998.0,CHEMBL223228,Small molecule,EFAVIRENZ,O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1 +909,2013.0,CHEMBL227529,Small molecule,ALOGLIPTIN BENZOATE,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O.O=C(O)c1ccccc1 +910,1956.0,CHEMBL1445,Small molecule,FLUOXYMESTERONE,C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +911,2013.0,CHEMBL376359,Small molecule,ALOGLIPTIN,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O +912,1973.0,CHEMBL1446,Small molecule,KANAMYCIN SULFATE,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O.O=S(=O)(O)O +913,1964.0,CHEMBL1447,Small molecule,LINCOMYCIN,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1 +914,2019.0,CHEMBL227875,Small molecule,PRETOMANID,O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2 +915,1982.0,CHEMBL1448,Small molecule,NICLOSAMIDE,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O +916,1976.0,CHEMBL1449,Small molecule,TICARCILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O +917,1992.0,CHEMBL1450,Small molecule,ATOVAQUONE,O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21 +918,1987.0,CHEMBL189,Small molecule,MILRINONE,Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1 +919,1957.0,CHEMBL1451,Small molecule,TRIAMCINOLONE,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +920,1940.0,CHEMBL190,Small molecule,THEOPHYLLINE,Cn1c(=O)c2[nH]cnc2n(C)c1=O +921,1990.0,CHEMBL1454,Small molecule,LEVAMISOLE,c1ccc([C@H]2CN3CCSC3=N2)cc1 +922,1990.0,CHEMBL1455,Small molecule,ALTRETAMINE,CN(C)c1nc(N(C)C)nc(N(C)C)n1 +923,1995.0,CHEMBL1456,Small molecule,MYCOPHENOLATE MOFETIL,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2 +924,2017.0,CHEMBL396778,Small molecule,SAFINAMIDE,C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O +925,2015.0,CHEMBL231068,Small molecule,FLIBANSERIN,O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1 +926,2020.0,CHEMBL243712,Small molecule,AMISULPRIDE,CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC +927,2019.0,CHEMBL395091,Small molecule,ESKETAMINE,CN[C@]1(c2ccccc2Cl)CCCCC1=O +928,1991.0,CHEMBL1460,Small molecule,DIDANOSINE,O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1 +929,1971.0,CHEMBL1463,Small molecule,FLUCYTOSINE,Nc1nc(=O)[nH]cc1F +930,1954.0,CHEMBL1464,Small molecule,WARFARIN,CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O +931,1957.0,CHEMBL1465,Small molecule,PHENPROCOUMON,CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O +932,1944.0,CHEMBL1466,Small molecule,DICUMAROL,O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O +933,1984.0,CHEMBL233406,Small molecule,SODIUM SULFATE,O=S(=O)([O-])[O-].[Na+].[Na+] +934,1966.0,CHEMBL1467,Small molecule,ALLOPURINOL,Oc1ncnc2[nH]ncc12 +935,1992.0,CHEMBL444633,Small molecule,RIFABUTIN,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O +936,2012.0,CHEMBL231779,Small molecule,APIXABAN,COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1 +937,1996.0,CHEMBL1469,Small molecule,PHENYLBUTANOIC ACID,O=C(O)CCCc1ccccc1 +938,2018.0,CHEMBL437765,Small molecule,RIFAMYCIN,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C +939,2015.0,CHEMBL235668,Small molecule,TIPIRACIL,N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl +940,2003.0,CHEMBL1471,Small molecule,APREPITANT,C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +941,2011.0,CHEMBL237500,Small molecule,LINAGLIPTIN,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C +942,1990.0,CHEMBL1473,Small molecule,FLUTICASONE PROPIONATE,CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +943,1964.0,CHEMBL1475,Small molecule,TRIOXSALEN,Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1 +944,1997.0,CHEMBL1477,Small molecule,CERIVASTATIN,COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1 +945,1983.0,CHEMBL240597,Small molecule,CHENODIOL,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C +946,1976.0,CHEMBL1479,Small molecule,DANAZOL,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C +947,1991.0,CHEMBL1480,Small molecule,FELODIPINE,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl +948,1995.0,CHEMBL1481,Small molecule,GLIMEPIRIDE,CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O +949,2015.0,CHEMBL238804,Small molecule,SELEXIPAG,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 +950,1948.0,CHEMBL1482,Small molecule,BETHANECHOL,CC(C[N+](C)(C)C)OC(N)=O +951,1996.0,CHEMBL1483,Small molecule,ALBENDAZOLE,CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1 +952,1996.0,CHEMBL393220,Small molecule,ATORVASTATIN CALCIUM,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2] +953,1988.0,CHEMBL1484,Small molecule,NICARDIPINE,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1 +954,1995.0,CHEMBL191,Small molecule,LOSARTAN,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 +955,1998.0,CHEMBL192,Small molecule,SILDENAFIL,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12 +956,2011.0,CHEMBL398435,Small molecule,TICAGRELOR,CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1 +957,2001.0,CHEMBL1486,Small molecule,TENOFOVIR DISOPROXIL FUMARATE,CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C.O=C(O)/C=C/C(=O)O +958,1996.0,CHEMBL1487,Small molecule,ATORVASTATIN,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +959,1962.0,CHEMBL1488,Small molecule,URACIL MUSTARD,Oc1ncc(N(CCCl)CCCl)c(O)n1 +960,2004.0,CHEMBL1489,Small molecule,AZACITIDINE,Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 +961,1949.0,CHEMBL1490,Small molecule,TRIHEXYPHENIDYL,OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1 +962,1992.0,CHEMBL1491,Small molecule,AMLODIPINE,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl +963,1974.0,CHEMBL400599,Small molecule,BENFLUOREX,CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1 +964,1982.0,CHEMBL1492,Small molecule,DIPHENYLPYRALINE,CN1CCC(OC(c2ccccc2)c2ccccc2)CC1 +965,1970.0,CHEMBL1493,Small molecule,FLAVOXATE,Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O +966,1982.0,CHEMBL1495,Small molecule,OXYPHENCYCLIMINE,CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1 +967,1979.0,CHEMBL404849,Small molecule,SULOCTIDIL,CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1 +968,2003.0,CHEMBL1496,Small molecule,ROSUVASTATIN,CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O +969,1967.0,CHEMBL1497,Small molecule,BETAMETHASONE VALERATE,CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +970,1982.0,CHEMBL254219,Small molecule,DIGITOXIN,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O +971,1971.0,CHEMBL1501,Small molecule,FLUOCINONIDE,CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C +972,1984.0,CHEMBL398707,Small molecule,HYDROMORPHONE,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5 +973,1981.0,CHEMBL193,Small molecule,NIFEDIPINE,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-] +974,2000.0,CHEMBL1502,Small molecule,PANTOPRAZOLE,COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC +975,1989.0,CHEMBL1503,Small molecule,OMEPRAZOLE,COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1 +976,1960.0,CHEMBL1504,Small molecule,TRIAMCINOLONE ACETONIDE,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 +977,2001.0,CHEMBL1505,Small molecule,ALMOTRIPTAN,CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12 +978,1982.0,CHEMBL1506,Small molecule,CHLORAMPHENICOL PALMITATE,CCCCCCCCCCCCCCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1 +979,2002.0,CHEMBL1508,Small molecule,ESCITALOPRAM,CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 +980,2001.0,CHEMBL1509,Small molecule,DROSPIRENONE,C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12 +981,2002.0,CHEMBL1510,Small molecule,ELETRIPTAN,CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12 +982,2010.0,CHEMBL1511,Small molecule,ESTRADIOL VALERATE,CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C +983,1981.0,CHEMBL1512,Small molecule,FLUNISOLIDE,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 +984,1997.0,CHEMBL1513,Small molecule,IRBESARTAN,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 +985,1993.0,CHEMBL1514,Small molecule,LEVOMETHADYL ACETATE,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1 +986,1982.0,CHEMBL249837,Small molecule,METHACYCLINE,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12 +987,1950.0,CHEMBL1515,Small molecule,METHIMAZOLE,Cn1ccnc1S +988,1964.0,CHEMBL1517,Small molecule,OXYTETRACYCLINE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12 +989,1947.0,CHEMBL1518,Small molecule,PROPYLTHIOURACIL,CCCc1cc(=O)[nH]c(=S)[nH]1 +990,1996.0,CHEMBL1519,Small molecule,TRANDOLAPRIL,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21 +991,2003.0,CHEMBL1520,Small molecule,VARDENAFIL,CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12 +992,1999.0,CHEMBL1521,Small molecule,ZALEPLON,CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1 +993,2004.0,CHEMBL1522,Small molecule,ESZOPICLONE,CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1 +994,1986.0,CHEMBL1525,Small molecule,PERMETHRIN,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1 +995,2007.0,CHEMBL254316,Small molecule,RALTEGRAVIR,Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1 +996,2016.0,CHEMBL254468,Small molecule,FLUCICLOVINE F18,N[C@]1(C(=O)O)C[C@@H]([18F])C1 +997,2008.0,CHEMBL256087,Small molecule,MENTHOL,CC1CCC(C(C)C)C(O)C1 +998,1972.0,CHEMBL1528,Small molecule,SODIUM FLUORIDE,[F-].[Na+] +999,1967.0,CHEMBL1529,Small molecule,DIPHENIDOL HYDROCHLORIDE,Cl.OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1 +1000,2007.0,CHEMBL255863,Small molecule,NILOTINIB,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +1001,1973.0,CHEMBL403664,Small molecule,BLEOMYCIN,Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1)[C@@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1 +1002,2009.0,CHEMBL259209,Small molecule,MILNACIPRAN,CCN(CC)C(=O)C1(c2ccccc2)CC1CN +1003,2022.0,CHEMBL259571,Small molecule,TAPINAROF,CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O +1004,2001.0,CHEMBL1531,Small molecule,ETONOGESTREL,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC +1005,1963.0,CHEMBL1532,Small molecule,QUINETHAZONE,CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1 +1006,1992.0,CHEMBL1533,Small molecule,DESOGESTREL,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3C(=C)C[C@@]21CC +1007,1993.0,CHEMBL1534,Small molecule,RIBOFLAVIN,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C +1008,1955.0,CHEMBL1535,Small molecule,HYDROXYCHLOROQUINE,CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12 +1009,1941.0,CHEMBL1536,Small molecule,ERGOCALCIFEROL,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12 +1010,1982.0,CHEMBL261772,Small molecule,MECLOCYCLINE SULFOSALICYLATE,C=C1c2c(Cl)ccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.O=C(O)c1cc(S(=O)(=O)O)ccc1O +1011,1982.0,CHEMBL1537,Small molecule,AZLOCILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O +1012,2001.0,CHEMBL1538,Small molecule,TENOFOVIR DISOPROXIL,CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C +1013,1981.0,CHEMBL1539,Small molecule,SULFADOXINE,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC +1014,1996.0,CHEMBL1540,Small molecule,PENCICLOVIR,Nc1nc(O)c2ncn(CCC(CO)CO)c2n1 +1015,1989.0,CHEMBL1541,Small molecule,CEFIXIME,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1 +1016,1968.0,CHEMBL1542,Small molecule,AZATHIOPRINE,Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12 +1017,2010.0,CHEMBL260538,Small molecule,ULIPRISTAL ACETATE,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C +1018,1956.0,CHEMBL1544,Small molecule,LIOTHYRONINE,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +1019,2014.0,CHEMBL408513,Small molecule,BELINOSTAT,O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO +1020,2008.0,CHEMBL270190,Small molecule,ALVIMOPAN,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1 +1021,1969.0,CHEMBL1546,Small molecule,HYDROXYAMPHETAMINE,CC(N)Cc1ccc(O)cc1 +1022,1985.0,CHEMBL1547,Small molecule,THIAMINE,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1 +1023,2011.0,CHEMBL271227,Small molecule,ABIRATERONE ACETATE,CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1 +1024,1950.0,CHEMBL404520,Small molecule,CHLORTETRACYCLINE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12 +1025,1955.0,CHEMBL1549,Small molecule,HYDROCORTISONE CYPIONATE,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 +1026,2014.0,CHEMBL429910,Small molecule,DAPAGLIFLOZIN,CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 +1027,1987.0,CHEMBL1551,Small molecule,URSODIOL,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C +1028,2015.0,CHEMBL406393,Small molecule,DEOXYCHOLIC ACID,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C +1029,2022.0,CHEMBL272427,Small molecule,TAURURSODIOL,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C +1030,2001.0,CHEMBL1555,Small molecule,GALANTAMINE HYDROBROMIDE,Br.COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2 +1031,1985.0,CHEMBL196,Small molecule,ASCORBIC ACID,O=C1O[C@H]([C@@H](O)CO)C(O)=C1O +1032,1974.0,CHEMBL1557,Small molecule,DOPAMINE HYDROCHLORIDE,Cl.NCCc1ccc(O)c(O)c1 +1033,1976.0,CHEMBL1558,Small molecule,PRAZOSIN HYDROCHLORIDE,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC.Cl +1034,1974.0,CHEMBL1559,Small molecule,MICONAZOLE NITRATE,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O +1035,1964.0,CHEMBL450895,Small molecule,NYSTATIN,C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O +1036,1981.0,CHEMBL1560,Small molecule,CAPTOPRIL,C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O +1037,1960.0,CHEMBL517712,Small molecule,ATROPINE,CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2 +1038,1996.0,CHEMBL1561,Small molecule,MIGLITOL,OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO +1039,1979.0,CHEMBL1563,Small molecule,DAUNORUBICIN HYDROCHLORIDE,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl +1040,1981.0,CHEMBL511142,Small molecule,BUPRENORPHINE,CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 +1041,1982.0,CHEMBL1564,Small molecule,DIPHENYLPYRALINE HYDROCHLORIDE,CN1CCC(OC(c2ccccc2)c2ccccc2)CC1.Cl +1042,2017.0,CHEMBL529437,Small molecule,COCAINE HYDROCHLORIDE,COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C.Cl +1043,2015.0,CHEMBL471737,Small molecule,IVABRADINE,COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2 +1044,2006.0,CHEMBL1567,Small molecule,SUNITINIB MALATE,CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.O=C(O)C[C@H](O)C(=O)O +1045,2013.0,CHEMBL501849,Small molecule,SIMEPREVIR,COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C +1046,1968.0,CHEMBL1569,Small molecule,AMANTADINE HYDROCHLORIDE,Cl.NC12CC3CC(CC(C3)C1)C2 +1047,1982.0,CHEMBL1570,Small molecule,SULFOXONE,O=S(O)CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)O)cc2)cc1 +1048,1992.0,CHEMBL452231,Small molecule,TENIPOSIDE,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O +1049,1969.0,CHEMBL1571,Small molecule,TESTOLACTONE,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)OC(=O)CC[C@@H]12 +1050,1978.0,CHEMBL462394,Small molecule,METRIZAMIDE,CC(=O)Nc1c(I)c(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c(I)c(N(C)C(C)=O)c1I +1051,1983.0,CHEMBL1572,Small molecule,NETILMICIN,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O +1052,1959.0,CHEMBL1574,Small molecule,PHENTERMINE,CC(C)(N)Cc1ccccc1 +1053,1982.0,CHEMBL1576,Small molecule,ETHINAMATE,C#CC1(OC(N)=O)CCCCC1 +1054,1960.0,CHEMBL1577,Small molecule,METHYCLOTHIAZIDE,CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O +1055,1962.0,CHEMBL1578,Small molecule,ANISOTROPINE METHYLBROMIDE,CCCC(CCC)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C.[Br-] +1056,1991.0,CHEMBL1580,Small molecule,PENTOSTATIN,OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)C[C@@H]1O +1057,1993.0,CHEMBL1581,Small molecule,PERINDOPRIL,CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC +1058,1980.0,CHEMBL1583,Small molecule,BACAMPICILLIN,CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C +1059,1969.0,CHEMBL1584,Small molecule,PIPERACETAZINE,CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2 +1060,1966.0,CHEMBL1585,Small molecule,PIPOBROMAN,O=C(CCBr)N1CCN(C(=O)CCBr)CC1 +1061,1961.0,CHEMBL1587,Small molecule,POLYTHIAZIDE,CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O +1062,2008.0,CHEMBL487253,Small molecule,BENDAMUSTINE,Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21 +1063,1985.0,CHEMBL1588,Small molecule,THIAMINE,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.[Cl-] +1064,1964.0,CHEMBL1589,Small molecule,ACETOHEXAMIDE,CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1 +1065,1963.0,CHEMBL1590,Small molecule,PSEUDOEPHEDRINE,CN[C@@H](C)[C@@H](O)c1ccccc1 +1066,1960.0,CHEMBL1591,Small molecule,DEMECLOCYCLINE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12 +1067,1991.0,CHEMBL1592,Small molecule,QUINAPRIL,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O +1068,1993.0,CHEMBL1594,Small molecule,PANTOTHENIC ACID,CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O +1069,1983.0,CHEMBL1595,Small molecule,DIHYDROCODEINE,COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341 +1070,2019.0,CHEMBL462605,Small molecule,PITOLISANT,Clc1ccc(CCCOCCCN2CCCCC2)cc1 +1071,1972.0,CHEMBL1596,Small molecule,CARBENICILLIN INDANYL,CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)O +1072,1946.0,CHEMBL1597,Small molecule,DIMERCAPROL,OCC(S)CS +1073,1974.0,CHEMBL1599,Small molecule,CEPHAPIRIN,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1 +1074,1984.0,CHEMBL1601,Small molecule,CEFONICID,O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12 +1075,1974.0,CHEMBL1604,Small molecule,CEPHRADINE,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1 +1076,1995.0,CHEMBL1605,Small molecule,CEFTIBUTEN,Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1 +1077,1953.0,CHEMBL454950,Small molecule,TETRACYCLINE HYDROCHLORIDE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.Cl +1078,1996.0,CHEMBL1607,Small molecule,TOPOTECAN HYDROCHLORIDE,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1.Cl +1079,2008.0,CHEMBL461101,Small molecule,ELTROMBOPAG,CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O +1080,1985.0,CHEMBL474579,Small molecule,CEFOTETAN,CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 +1081,2014.0,CHEMBL514800,Small molecule,APREMILAST,CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC +1082,1956.0,CHEMBL1611,Small molecule,PHENYTOIN SODIUM,O=C1N=C([O-])NC1(c1ccccc1)c1ccccc1.[Na+] +1083,2017.0,CHEMBL512351,Small molecule,BETRIXABAN,COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1 +1084,2012.0,CHEMBL473417,Small molecule,VISMODEGIB,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1 +1085,2007.0,CHEMBL491571,Small molecule,DORIPENEM,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12 +1086,1974.0,CHEMBL359744,Small molecule,DOXORUBICIN HYDROCHLORIDE,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl +1087,1982.0,CHEMBL1614,Small molecule,DESLANOSIDE,C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1 +1088,2004.0,CHEMBL1616,Small molecule,APOMORPHINE HYDROCHLORIDE,CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl +1089,2004.0,CHEMBL1617,Small molecule,RIFAXIMIN,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C +1090,1978.0,CHEMBL1618,Small molecule,CEFAMANDOLE NAFATE,Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](OC=O)c3ccccc3)[C@H]2SC1.[Na+] +1091,1993.0,CHEMBL1619,Small molecule,CLADRIBINE,Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +1092,1946.0,CHEMBL1620,Small molecule,DIPHENHYDRAMINE HYDROCHLORIDE,CN(C)CCOC(c1ccccc1)c1ccccc1.Cl +1093,2006.0,CHEMBL1621,Small molecule,PALIPERIDONE,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O +1094,1956.0,CHEMBL524004,Small molecule,MEPENZOLATE,C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1 +1095,1957.0,CHEMBL1623,Small molecule,MECLIZINE,Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1 +1096,2000.0,CHEMBL1624,Small molecule,LEVOTHYROXINE,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O +1097,1992.0,CHEMBL1625,Small molecule,OXYBENZONE,COc1ccc(C(=O)c2ccccc2)c(O)c1 +1098,1977.0,CHEMBL1626,Small molecule,CLEMASTINE,CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1 +1099,2014.0,CHEMBL521686,Small molecule,OLAPARIB,O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1 +1100,2007.0,CHEMBL518520,Small molecule,RALTEGRAVIR POTASSIUM,Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n2C)o1.[K+] +1101,1974.0,CHEMBL1632,Small molecule,CEPHALOTHIN SODIUM,CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1.[Na+] +1102,1999.0,CHEMBL1633,Small molecule,KETOTIFEN FUMARATE,CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.O=C(O)/C=C/C(=O)O +1103,1996.0,CHEMBL1637,Small molecule,GEMCITABINE HYDROCHLORIDE,Cl.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +1104,2007.0,CHEMBL1639,Small molecule,ALISKIREN,COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC +1105,2004.0,CHEMBL1640,Small molecule,TRYPAN BLUE,Cc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(N)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(N)c2c1O.[Na+].[Na+].[Na+].[Na+] +1106,1960.0,CHEMBL1641,Small molecule,HYDROCORTISONE PHOSPHORIC ACID,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)(O)O +1107,1962.0,CHEMBL485253,Small molecule,METHYSERGIDE,CCC(CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1 +1108,2001.0,CHEMBL1642,Small molecule,IMATINIB MESYLATE,CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +1109,1985.0,CHEMBL1643,Small molecule,RIBAVIRIN,NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1 +1110,1978.0,CHEMBL1644,Small molecule,CEFADROXIL,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1 +1111,1977.0,CHEMBL494753,Small molecule,ESTRONE SULFURIC ACID,C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O +1112,1959.0,CHEMBL1646,Small molecule,INDOCYANINE GREEN,CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.[Na+] +1113,1990.0,CHEMBL1648,Small molecule,ISRADIPINE,COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12 +1114,2014.0,CHEMBL493982,Small molecule,VORAPAXAR,CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1 +1115,1950.0,CHEMBL1650,Small molecule,CORTISONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C +1116,2009.0,CHEMBL477772,Small molecule,PAZOPANIB,Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O +1117,1956.0,CHEMBL1652,Small molecule,AMBENONIUM,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl +1118,1963.0,CHEMBL501867,Small molecule,VINCRISTINE SULFATE,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O +1119,1994.0,CHEMBL1653,Small molecule,PHENIRAMINE MALEATE,CN(C)CCC(c1ccccc1)c1ccccn1.O=C(O)/C=C\C(=O)O +1120,2015.0,CHEMBL450449,Small molecule,TRABECTEDIN,COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4 +1121,1998.0,CHEMBL1654,Small molecule,RISEDRONATE SODIUM,O=P([O-])(O)C(O)(Cc1cccnc1)P(=O)(O)O.[Na+] +1122,1997.0,CHEMBL1655,Small molecule,TOREMIFENE,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1 +1123,1997.0,CHEMBL1657,Small molecule,TAZAROTENE,CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1 +1124,2007.0,CHEMBL1658,Small molecule,RETAPAMULIN,C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O +1125,1950.0,CHEMBL1659,Small molecule,CHLORPHENIRAMINE MALEATE,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O +1126,2009.0,CHEMBL507870,Small molecule,TELAVANCIN,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)c(CNCP(=O)(O)O)c(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O +1127,2001.0,CHEMBL499808,Small molecule,CASPOFUNGIN,CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O +1128,2010.0,CHEMBL501122,Small molecule,CEFTAROLINE FOSAMIL,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(NP(=O)(O)O)n1 +1129,1998.0,CHEMBL1660,Small molecule,RIFAPENTINE,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C +1130,2020.0,CHEMBL1661,Small molecule,LACTITOL,OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO +1131,2017.0,CHEMBL498847,Small molecule,SECNIDAZOLE,Cc1ncc([N+](=O)[O-])n1CC(C)O +1132,2001.0,CHEMBL1663,Small molecule,PERFLUTREN,FC(F)(F)C(F)(F)C(F)(F)F +1133,2013.0,CHEMBL523299,Small molecule,UMECLIDINIUM BROMIDE,OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2.[Br-] +1134,2015.0,CHEMBL483254,Small molecule,PANOBINOSTAT,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1 +1135,2003.0,CHEMBL1664,Small molecule,FOSAMPRENAVIR,CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 +1136,2005.0,CHEMBL457547,Small molecule,MICAFUNGIN,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1 +1137,1956.0,CHEMBL1668,Small molecule,RESCINNAMINE,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC +1138,1982.0,CHEMBL459265,Small molecule,HEXAMETHYL PARAROSANILINE,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 +1139,1970.0,CHEMBL1670,Small molecule,MITOTANE,Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1 +1140,1967.0,CHEMBL1671,Small molecule,PROPRANOLOL HYDROCHLORIDE,CC(C)NCC(O)COc1cccc2ccccc12.Cl +1141,2001.0,CHEMBL454446,Small molecule,CEFDITOREN PIVOXIL,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 +1142,2007.0,CHEMBL1676,Small molecule,FLUTICASONE FUROATE,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF +1143,1993.0,CHEMBL1677,Small molecule,TACRINE HYDROCHLORIDE,Cl.Nc1c2c(nc3ccccc13)CCCC2 +1144,1996.0,CHEMBL1678,Small molecule,DONEPEZIL HYDROCHLORIDE,COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl +1145,1982.0,CHEMBL507674,Small molecule,CEFOPERAZONE,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O +1146,1952.0,CHEMBL1679,Small molecule,LEUCOVORIN,Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O +1147,1984.0,CHEMBL1681,Small molecule,IODOHIPPURATE,O=C(O)CNC(=O)c1ccccc1I +1148,1982.0,CHEMBL1683,Small molecule,HYDROCORTISONE BUTYRATE,CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +1149,2018.0,CHEMBL502182,Small molecule,ELAGOLIX SODIUM,COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)[O-])c3ccccc3)c2=O)c1F.[Na+] +1150,1959.0,CHEMBL1684,Small molecule,BENDROFLUMETHIAZIDE,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O +1151,1989.0,CHEMBL1685,Small molecule,DEZOCINE,C[C@@]12CCCCC[C@@H](Cc3ccc(O)cc31)[C@@H]2N +1152,2021.0,CHEMBL515408,Small molecule,MARIBAVIR,CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O +1153,2016.0,CHEMBL484785,Small molecule,CRISABOROLE,N#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1 +1154,2014.0,CHEMBL502835,Small molecule,NINTEDANIB,COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1 +1155,1985.0,CHEMBL1689,Small molecule,TOLAZOLINE HYDROCHLORIDE,Cl.c1ccc(CC2=NCCN2)cc1 +1156,1955.0,CHEMBL1690,Small molecule,HYDROXYCHLOROQUINE SULFATE,CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=S(=O)(O)O +1157,1989.0,CHEMBL535650,Small molecule,MEFLOQUINE HYDROCHLORIDE,Cl.OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1 +1158,1985.0,CHEMBL1691,Small molecule,BETAXOLOL HYDROCHLORIDE,CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1.Cl +1159,1953.0,CHEMBL542541,Small molecule,HYDRALAZINE HYDROCHLORIDE,Cl.NNc1nncc2ccccc12 +1160,2010.0,CHEMBL544665,Small molecule,FINGOLIMOD HYDROCHLORIDE,CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1.Cl +1161,1959.0,CHEMBL1692,Small molecule,IMIPRAMINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2CCc2ccccc21.Cl +1162,1959.0,CHEMBL1693,Small molecule,DIETHYLPROPION HYDROCHLORIDE,CCN(CC)C(C)C(=O)c1ccccc1.Cl +1163,1991.0,CHEMBL1694,Small molecule,BENAZEPRIL HYDROCHLORIDE,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O.Cl +1164,1997.0,CHEMBL1695,Small molecule,TIAGABINE HYDROCHLORIDE,Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C.Cl +1165,1964.0,CHEMBL1696,Small molecule,DESIPRAMINE HYDROCHLORIDE,CNCCCN1c2ccccc2CCc2ccccc21.Cl +1166,1982.0,CHEMBL1697,Small molecule,DILTIAZEM HYDROCHLORIDE,COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.Cl +1167,1985.0,CHEMBL1698,Small molecule,BUPROPION HYDROCHLORIDE,CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.Cl +1168,2003.0,CHEMBL1699,Small molecule,MEMANTINE HYDROCHLORIDE,CC12CC3CC(C)(C1)CC(N)(C3)C2.Cl +1169,1992.0,CHEMBL1700,Small molecule,SOTALOL HYDROCHLORIDE,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1.Cl +1170,1942.0,CHEMBL1701,Small molecule,MEPERIDINE HYDROCHLORIDE,CCOC(=O)C1(c2ccccc2)CCN(C)CC1.Cl +1171,2002.0,CHEMBL1702,Small molecule,ATOMOXETINE HYDROCHLORIDE,CNCC[C@@H](Oc1ccccc1C)c1ccccc1.Cl +1172,1995.0,CHEMBL1703,Small molecule,METFORMIN HYDROCHLORIDE,CN(C)C(=N)NC(=N)N.Cl +1173,1974.0,CHEMBL1705,Small molecule,CLONIDINE HYDROCHLORIDE,Cl.Clc1cccc(Cl)c1NC1=NCCN1 +1174,1971.0,CHEMBL1706,Small molecule,NAPHAZOLINE HYDROCHLORIDE,Cl.c1ccc2c(CC3=NCCN3)cccc2c1 +1175,1976.0,CHEMBL1707,Small molecule,LOPERAMIDE HYDROCHLORIDE,CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1.Cl +1176,1992.0,CHEMBL1708,Small molecule,PAROXETINE HYDROCHLORIDE,Cl.Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1 +1177,1991.0,CHEMBL1709,Small molecule,SERTRALINE HYDROCHLORIDE,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl +1178,1993.0,CHEMBL535396,Small molecule,RIMANTADINE HYDROCHLORIDE,CC(N)C12CC3CC(CC(C3)C1)C2.Cl +1179,1956.0,CHEMBL1711,Small molecule,ISOPROTERENOL HYDROCHLORIDE,CC(C)NCC(O)c1ccc(O)c(O)c1.Cl +1180,1957.0,CHEMBL1713,Small molecule,CHLORPROMAZINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.Cl +1181,1970.0,CHEMBL1714,Small molecule,KETAMINE HYDROCHLORIDE,CNC1(c2ccccc2Cl)CCCCC1=O.Cl +1182,1999.0,CHEMBL1715,Small molecule,PIOGLITAZONE HYDROCHLORIDE,CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.Cl +1183,1961.0,CHEMBL1716,Small molecule,CYPROHEPTADINE HYDROCHLORIDE,CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1.Cl +1184,1991.0,CHEMBL1717,Small molecule,TICLOPIDINE HYDROCHLORIDE,Cl.Clc1ccccc1CN1CCc2sccc2C1 +1185,1971.0,CHEMBL1718,Small molecule,NALOXONE HYDROCHLORIDE,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.Cl +1186,1986.0,CHEMBL539770,Small molecule,TERODILINE HYDROCHLORIDE,CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C.Cl +1187,1996.0,CHEMBL1719,Small molecule,OLOPATADINE HYDROCHLORIDE,CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21.Cl +1188,2003.0,CHEMBL1720,Small molecule,PALONOSETRON HYDROCHLORIDE,Cl.O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2 +1189,1955.0,CHEMBL1722,Small molecule,METHYLPHENIDATE HYDROCHLORIDE,COC(=O)C(c1ccccc1)C1CCCCN1.Cl +1190,2003.0,CHEMBL1723,Small molecule,ALFUZOSIN HYDROCHLORIDE,COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC.Cl +1191,1956.0,CHEMBL1724,Small molecule,MEPENZOLATE BROMIDE,C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-] +1192,1995.0,CHEMBL1725,Small molecule,IOPROMIDE,COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I +1193,1995.0,CHEMBL1726,Small molecule,NISOLDIPINE,COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-] +1194,1971.0,CHEMBL1727,Small molecule,CEPHALEXIN,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1 +1195,1992.0,CHEMBL1728,Small molecule,LOMEFLOXACIN HYDROCHLORIDE,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21.Cl +1196,1993.0,CHEMBL1729,Small molecule,CISAPRIDE,COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC +1197,1981.0,CHEMBL1730,Small molecule,CEFOTAXIME,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 +1198,1981.0,CHEMBL1731,Small molecule,MEZLOCILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O +1199,1946.0,CHEMBL1732,Small molecule,DIHYDROERGOTAMINE,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +1200,1969.0,CHEMBL564085,Small molecule,TROLEANDOMYCIN,CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O +1201,1994.0,CHEMBL553025,Small molecule,VINORELBINE,CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2 +1202,2010.0,CHEMBL539697,Small molecule,DABIGATRAN ETEXILATE,CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +1203,2004.0,CHEMBL1734,Small molecule,SOLIFENACIN,O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1 +1204,2012.0,CHEMBL551466,Small molecule,ACLIDINIUM BROMIDE,O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-] +1205,1996.0,CHEMBL1735,Small molecule,INDINAVIR SULFATE,CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O=S(=O)(O)O +1206,2016.0,CHEMBL550495,Small molecule,METHYLENE BLUE,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.O.O.O.[Cl-] +1207,1994.0,CHEMBL538943,Small molecule,VINORELBINE TARTRATE,CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O +1208,1998.0,CHEMBL1737,Small molecule,SILDENAFIL CITRATE,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.O=C(O)CC(O)(CC(=O)O)C(=O)O +1209,2005.0,CHEMBL550348,Small molecule,DEFERASIROX,O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1 +1210,1995.0,CHEMBL1738,Small molecule,DEXRAZOXANE,C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1 +1211,1982.0,CHEMBL1739,Small molecule,METOCURINE IODIDE,COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3.[I-].[I-] +1212,1991.0,CHEMBL1741,Small molecule,CLARITHROMYCIN,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O +1213,2009.0,CHEMBL566534,Small molecule,ARTEMETHER,CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3 +1214,2016.0,CHEMBL566315,Small molecule,OBETICHOLIC ACID,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12 +1215,2014.0,CHEMBL566752,Small molecule,FLORBETABEN F18,CNc1ccc(/C=C/c2ccc(OCCOCCOCC[18F])cc2)cc1 +1216,1996.0,CHEMBL1746,Small molecule,SODIUM PHENYLBUTYRATE,O=C([O-])CCCc1ccccc1.[Na+] +1217,2013.0,CHEMBL579205,Small molecule,FLUTEMETAMOL,CNc1ccc(-c2nc3ccc(O)cc3s2)cc1F +1218,1975.0,CHEMBL1747,Small molecule,TOBRAMYCIN,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O +1219,1979.0,CHEMBL569713,Small molecule,SCOPOLAMINE,CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12 +1220,2020.0,CHEMBL571546,Small molecule,TIRBANIBULIN,O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1 +1221,1982.0,CHEMBL1749,Small molecule,EDETATE DISODIUM,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O.[Na+].[Na+] +1222,2004.0,CHEMBL1750,Small molecule,CLOFARABINE,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F +1223,1975.0,CHEMBL1751,Small molecule,DIGOXIN,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O +1224,1951.0,CHEMBL1752,Small molecule,DYPHYLLINE,Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O +1225,1970.0,CHEMBL1753,Small molecule,CLINDAMYCIN,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1 +1226,1965.0,CHEMBL1754,Small molecule,DOXAPRAM,CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O +1227,2005.0,CHEMBL1755,Small molecule,CONIVAPTAN,Cc1nc2c([nH]1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)CC2 +1228,1981.0,CHEMBL1756,Small molecule,ESTRAMUSTINE PHOSPHATE,C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O +1229,1996.0,CHEMBL1757,Small molecule,FOSFOMYCIN,C[C@@H]1O[C@@H]1P(=O)(O)O +1230,1974.0,CHEMBL1760,Small molecule,TERBUTALINE,CC(C)(C)NCC(O)c1cc(O)cc(O)c1 +1231,1955.0,CHEMBL1761,Small molecule,PROCYCLIDINE HYDROCHLORIDE,Cl.OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1 +1232,1984.0,CHEMBL1762,Small molecule,TOCAINIDE,Cc1cccc(C)c1NC(=O)C(C)N +1233,1959.0,CHEMBL1763,Small molecule,HYDROFLUMETHIAZIDE,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O +1234,1982.0,CHEMBL1764,Small molecule,LEVOMEPROMAZINE,COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2 +1235,1977.0,CHEMBL1766,Small molecule,DESOXIMETASONE,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO +1236,1948.0,CHEMBL1768,Small molecule,BETHANECHOL CHLORIDE,CC(C[N+](C)(C)C)OC(N)=O.[Cl-] +1237,1982.0,CHEMBL1769,Small molecule,PROPOXYCAINE HYDROCHLORIDE,CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC.Cl +1238,1990.0,CHEMBL1770,Small molecule,LEVAMISOLE HYDROCHLORIDE,Cl.c1ccc([C@H]2CN3CCSC3=N2)cc1 +1239,2006.0,CHEMBL591665,Small molecule,SODIUM ASCORBATE,O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O.[Na+] +1240,1997.0,CHEMBL1771,Small molecule,CLOPIDOGREL,COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1 +1241,1998.0,CHEMBL1773,Small molecule,CAPECITABINE,CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F +1242,2020.0,CHEMBL589586,Small molecule,MONOMETHYL FUMARATE,COC(=O)/C=C/C(=O)O +1243,2011.0,CHEMBL601719,Small molecule,CRIZOTINIB,C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl +1244,2014.0,CHEMBL605846,Small molecule,OLODATEROL,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +1245,1965.0,CHEMBL607710,Small molecule,CHLORPHENESIN CARBAMATE,NC(=O)OCC(O)COc1ccc(Cl)cc1 +1246,1982.0,CHEMBL606260,Small molecule,CARBENICILLIN DISODIUM,CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+].[Na+] +1247,2017.0,CHEMBL608533,Small molecule,MIDOSTAURIN,CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 +1248,2016.0,CHEMBL607400,Small molecule,BRIVARACETAM,CCC[C@@H]1CC(=O)N([C@@H](CC)C(N)=O)C1 +1249,1985.0,CHEMBL43708,Small molecule,IMIPENEM,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12.O +1250,2004.0,CHEMBL1079742,Small molecule,ERLOTINIB HYDROCHLORIDE,C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.Cl +1251,1962.0,CHEMBL1079604,Small molecule,METAXALONE,Cc1cc(C)cc(OCC2CNC(=O)O2)c1 +1252,1994.0,CHEMBL1086863,Small molecule,FLUDEOXYGLUCOSE,OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@@H]1O +1253,1996.0,CHEMBL1077896,Small molecule,ROPIVACAINE,CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C +1254,1984.0,CHEMBL1089221,Small molecule,BENDAZAC,O=C(O)COc1nn(Cc2ccccc2)c2ccccc12 +1255,2020.0,CHEMBL1089318,Small molecule,OPICAPONE,Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1 +1256,2004.0,CHEMBL1089641,Small molecule,TRYPAN BLUE,Cc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O +1257,1994.0,CHEMBL1092067,Small molecule,FLUDEOXYGLUCOSE F 18,OC[C@H]1O[C@H](O)[C@H]([18F])[C@@H](O)[C@@H]1O +1258,2022.0,CHEMBL1091250,Small molecule,INDIGOTINDISULFONATE,O=C1/C(=C2\Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21 +1259,2004.0,CHEMBL1096562,Small molecule,METHYL AMINOLEVULINATE,COC(=O)CCC(=O)CN +1260,1991.0,CHEMBL1096882,Small molecule,FLUDARABINE PHOSPHATE,Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O +1261,1986.0,CHEMBL1094966,Small molecule,PIRBUTEROL,CC(C)(C)NCC(O)c1ccc(O)c(CO)n1 +1262,1998.0,CHEMBL1096885,Small molecule,VALRUBICIN,CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O +1263,2017.0,CHEMBL1094636,Small molecule,NIRAPARIB,NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12 +1264,1986.0,CHEMBL1095292,Small molecule,BRETYLIUM TOSYLATE,CC[N+](C)(C)Cc1ccccc1Br.Cc1ccc(S(=O)(=O)[O-])cc1 +1265,1987.0,CHEMBL1095930,Small molecule,CEFUROXIME AXETIL,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)c1ccco1 +1266,1988.0,CHEMBL1098319,Small molecule,MESNA,O=S(=O)(O)CCS +1267,2011.0,CHEMBL1095777,Small molecule,INDACATEROL,CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2 +1268,2015.0,CHEMBL1097279,Small molecule,CANGRELOR TETRASODIUM,CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+] +1269,2002.0,CHEMBL1095097,Small molecule,EPLERENONE,COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13 +1270,2011.0,CHEMBL1098659,Small molecule,WATER,O +1271,2021.0,CHEMBL1096146,Small molecule,PONESIMOD,CCC/N=C1\S/C(=C\c2ccc(OC[C@H](O)CO)c(Cl)c2)C(=O)N1c1ccccc1C +1272,2014.0,CHEMBL1083659,Small molecule,SUVOREXANT,Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1 +1273,1997.0,CHEMBL1083385,Small molecule,CLOPIDOGREL BISULFATE,COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1.O=S(=O)(O)O +1274,1985.0,CHEMBL1083993,Small molecule,AMIODARONE HYDROCHLORIDE,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl +1275,2019.0,CHEMBL1086440,Small molecule,TRICLABENDAZOLE,CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1 +1276,2012.0,CHEMBL1082407,Small molecule,ENZALUTAMIDE,CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F +1277,1994.0,CHEMBL1082607,Small molecule,SALMETEROL XINAFOATE,O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O +1278,2013.0,CHEMBL1084172,Small molecule,VILANTEROL TRIFENATATE,O=C(O)C(c1ccccc1)(c1ccccc1)c1ccccc1.OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O +1279,1985.0,CHEMBL1159650,Small molecule,CLOBETASOL PROPIONATE,CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +1280,2007.0,CHEMBL1160819,Small molecule,"AMMONIA SOLUTION, STRONG",N +1281,2011.0,CHEMBL1161681,Small molecule,NITROUS ACID,O=NO +1282,2009.0,CHEMBL1164729,Small molecule,FEBUXOSTAT,Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O +1283,2012.0,CHEMBL1171837,Small molecule,PONATINIB,Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12 +1284,2013.0,CHEMBL1173655,Small molecule,AFATINIB,CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 +1285,2016.0,CHEMBL1173055,Small molecule,RUCAPARIB,CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1 +1286,1955.0,CHEMBL1179047,Small molecule,CHLOROPROCAINE,CCN(CC)CCOC(=O)c1ccc(N)cc1Cl +1287,1953.0,CHEMBL1180725,Small molecule,PROPANTHELINE,CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C +1288,1992.0,CHEMBL1182833,Small molecule,MIVACURIUM,COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2 +1289,2015.0,CHEMBL1183349,Small molecule,ISAVUCONAZONIUM,CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1 +1290,2008.0,CHEMBL1186579,Small molecule,METHYLNALTREXONE,C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5 +1291,1962.0,CHEMBL1186610,Small molecule,ANISOTROPINE,CCCC(CCC)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C +1292,2013.0,CHEMBL1187833,Small molecule,UMECLIDINIUM,OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2 +1293,1996.0,CHEMBL1189432,Small molecule,OLOPATADINE,CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21 +1294,2003.0,CHEMBL1189679,Small molecule,PALONOSETRON,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2 +1295,2012.0,CHEMBL1194325,Small molecule,ACLIDINIUM,O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1 +1296,1959.0,CHEMBL1194666,Small molecule,DIETHYLPROPION,CCN(CC)C(C)C(=O)c1ccccc1 +1297,2013.0,CHEMBL1198857,Small molecule,VILANTEROL,OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O +1298,1986.0,CHEMBL1199080,Small molecule,BRETYLIUM,CC[N+](C)(C)Cc1ccccc1Br +1299,2008.0,CHEMBL1199324,Small molecule,FOSAPREPITANT,C[C@@H](O[C@H]1OCCN(Cc2nn(P(=O)(O)O)c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +1300,1982.0,CHEMBL1200321,Small molecule,SULFISOXAZOLE DIOLAMINE,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C.OCCNCCO +1301,2002.0,CHEMBL1200322,Small molecule,ESCITALOPRAM OXALATE,CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.O=C(O)C(=O)O +1302,1984.0,CHEMBL1200323,Small molecule,LABETALOL HYDROCHLORIDE,CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1.Cl +1303,1988.0,CHEMBL1200326,Small molecule,NICARDIPINE HYDROCHLORIDE,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1.Cl +1304,2004.0,CHEMBL1200328,Small molecule,DULOXETINE HYDROCHLORIDE,CNCC[C@H](Oc1cccc2ccccc12)c1cccs1.Cl +1305,1996.0,CHEMBL1200329,Small molecule,TIZANIDINE HYDROCHLORIDE,Cl.Clc1ccc2nsnc2c1NC1=NCCN1 +1306,1984.0,CHEMBL1200330,Small molecule,PILOCARPINE HYDROCHLORIDE,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.Cl +1307,1996.0,CHEMBL1200331,Small molecule,FOSFOMYCIN TROMETHAMINE,C[C@@H]1O[C@@H]1P(=O)(O)O.NC(CO)(CO)CO +1308,1967.0,CHEMBL1200332,Small molecule,PROTRIPTYLINE HYDROCHLORIDE,CNCCCC1c2ccccc2C=Cc2ccccc21.Cl +1309,1990.0,CHEMBL1200334,Small molecule,MORICIZINE HYDROCHLORIDE,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2.Cl +1310,1953.0,CHEMBL1200335,Small molecule,TESTOSTERONE ENANTHATE,CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C +1311,1989.0,CHEMBL1200338,Small molecule,PINACIDIL,CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C.O +1312,1952.0,CHEMBL1200339,Small molecule,PHENYLEPHRINE HYDROCHLORIDE,CNC[C@H](O)c1cccc(O)c1.Cl +1313,1999.0,CHEMBL1200340,Small molecule,OSELTAMIVIR PHOSPHATE,CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1.O=P(O)(O)O +1314,1989.0,CHEMBL1200341,Small molecule,INDECAINIDE HYDROCHLORIDE,CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21.Cl +1315,1982.0,CHEMBL1200342,Small molecule,PARAMETHASONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +1316,1993.0,CHEMBL1200343,Small molecule,PERINDOPRIL ERBUMINE,CC(C)(C)N.CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC +1317,1957.0,CHEMBL1200347,Small molecule,ISOPROPAMIDE IODIDE,CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C.[I-] +1318,1985.0,CHEMBL1200348,Small molecule,SULCONAZOLE NITRATE,Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O +1319,1941.0,CHEMBL1200351,Small molecule,SULFADIAZINE SODIUM,Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1.[Na+] +1320,1946.0,CHEMBL1200354,Small molecule,SODIUM TETRADECYL SULFATE,CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-].[Na+] +1321,1979.0,CHEMBL1200356,Small molecule,CYCLACILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(=O)O +1322,1982.0,CHEMBL1200357,Small molecule,MOXALACTAM DISODIUM,CO[C@@]1(NC(=O)C(C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21.[Na+].[Na+] +1323,1987.0,CHEMBL1200358,Small molecule,SODIUM PHENYLACETATE,O=C([O-])Cc1ccccc1.[Na+] +1324,1966.0,CHEMBL1200359,Small molecule,SULFAMETER,COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1 +1325,1987.0,CHEMBL1200360,Small molecule,IOFETAMINE HYDROCHLORIDE I 123,CC(C)NC(C)Cc1ccc([123I])cc1.Cl +1326,1987.0,CHEMBL1200366,Small molecule,CEPHALEXIN HYDROCHLORIDE,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1.Cl.O +1327,1960.0,CHEMBL1200367,Small molecule,ECHOTHIOPHATE IODIDE,CCOP(=O)(OCC)SCC[N+](C)(C)C.[I-] +1328,1983.0,CHEMBL1200368,Small molecule,BENTIROMIDE,O=C(O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1 +1329,1984.0,CHEMBL1200370,Small molecule,BENZOYL PEROXIDE,O=C(OOC(=O)c1ccccc1)c1ccccc1 +1330,1999.0,CHEMBL1200374,Small molecule,EXEMESTANE,C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12 +1331,1953.0,CHEMBL1200375,Small molecule,EDETATE CALCIUM DISODIUM,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+].[Na+] +1332,1982.0,CHEMBL1200376,Small molecule,BETAMETHASONE BENZOATE,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccccc1)C(=O)CO +1333,1996.0,CHEMBL1200377,Small molecule,AMPHETAMINE ASPARTATE,CC(N)Cc1ccccc1.NC(CC(=O)O)C(=O)O +1334,1987.0,CHEMBL1200379,Small molecule,APRACLONIDINE HYDROCHLORIDE,Cl.Nc1cc(Cl)c(N=C2NCCN2)c(Cl)c1 +1335,1982.0,CHEMBL1200380,Small molecule,ACYCLOVIR SODIUM,Nc1nc([O-])c2ncn(COCCO)c2n1.[Na+] +1336,1990.0,CHEMBL1200382,Small molecule,BEPRIDIL HYDROCHLORIDE,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1.Cl.O +1337,1954.0,CHEMBL1200383,Small molecule,BENZTROPINE MESYLATE,CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2.CS(=O)(=O)O +1338,1975.0,CHEMBL1200384,Small molecule,BETAMETHASONE DIPROPIONATE,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +1339,1997.0,CHEMBL1200385,Small molecule,ARBUTAMINE HYDROCHLORIDE,Cl.Oc1ccc(CCCCNC[C@H](O)c2ccc(O)c(O)c2)cc1 +1340,1991.0,CHEMBL1200386,Small molecule,PREDNICARBATE,CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +1341,1975.0,CHEMBL1200387,Small molecule,AMPHETAMINE ADIPATE,CC(N)Cc1ccccc1.O=C(O)CCCCC(=O)O +1342,1974.0,CHEMBL1200388,Small molecule,CLOXACILLIN SODIUM,Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+] +1343,1965.0,CHEMBL1200391,Small molecule,TROMETHAMINE,NC(CO)(CO)CO +1344,1948.0,CHEMBL1200392,Small molecule,DOXYLAMINE SUCCINATE,CN(C)CCOC(C)(c1ccccc1)c1ccccn1.O=C(O)CCC(=O)O +1345,1997.0,CHEMBL1200393,Small molecule,GREPAFLOXACIN HYDROCHLORIDE,Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1.Cl +1346,1959.0,CHEMBL1200395,Small molecule,ORPHENADRINE CITRATE,Cc1ccccc1C(OCCN(C)C)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O +1347,1972.0,CHEMBL1200396,Small molecule,BUPIVACAINE HYDROCHLORIDE,CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C.Cl +1348,1996.0,CHEMBL1200397,Small molecule,BUTENAFINE HYDROCHLORIDE,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12.Cl +1349,1985.0,CHEMBL1200398,Small molecule,BUTOCONAZOLE NITRATE,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1.O=[N+]([O-])O +1350,1986.0,CHEMBL1200399,Small molecule,BUSPIRONE HYDROCHLORIDE,Cl.O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1 +1351,1974.0,CHEMBL1200400,Small molecule,AZATHIOPRINE SODIUM,Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[n-]c12.[Na+] +1352,1992.0,CHEMBL1200402,Small molecule,AMLODIPINE BESYLATE,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=S(=O)(O)c1ccccc1 +1353,1984.0,CHEMBL1200405,Small molecule,BITOLTEROL MESYLATE,CS(=O)(=O)O.Cc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1 +1354,1972.0,CHEMBL1200406,Small molecule,DIMENHYDRINATE,CN(C)CCOC(c1ccccc1)c1ccccc1.Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O +1355,1948.0,CHEMBL1200409,Small molecule,LIDOCAINE HYDROCHLORIDE,CCN(CC)CC(=O)Nc1c(C)cccc1C.Cl.O +1356,1969.0,CHEMBL1200410,Small molecule,PROCARBAZINE HYDROCHLORIDE,CNNCc1ccc(C(=O)NC(C)C)cc1.Cl +1357,1997.0,CHEMBL1200411,Small molecule,ROPINIROLE HYDROCHLORIDE,CCCN(CCC)CCc1cccc2c1CC(=O)N2.Cl +1358,1959.0,CHEMBL1200412,Small molecule,NANDROLONE PHENPROPIONATE,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1 +1359,1979.0,CHEMBL1200413,Small molecule,TETRAHYDROZOLINE HYDROCHLORIDE,Cl.c1ccc2c(c1)CCCC2C1=NCCN1 +1360,1978.0,CHEMBL1200418,Small molecule,DOBUTAMINE HYDROCHLORIDE,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1.Cl +1361,1974.0,CHEMBL1200419,Small molecule,MOLINDONE HYDROCHLORIDE,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2.Cl +1362,1985.0,CHEMBL1200420,Small molecule,MIDAZOLAM HYDROCHLORIDE,Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.Cl +1363,2004.0,CHEMBL1200424,Small molecule,PENTETATE ZINC TRISODIUM,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Zn+2] +1364,1982.0,CHEMBL1200425,Small molecule,PARGYLINE HYDROCHLORIDE,C#CCN(C)Cc1ccccc1.Cl +1365,1982.0,CHEMBL1200426,Small molecule,METHIXENE HYDROCHLORIDE,CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1.Cl.O +1366,2003.0,CHEMBL1200430,Small molecule,ESTRADIOL ACETATE,CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 +1367,1962.0,CHEMBL1200432,Small molecule,METHYLDOPATE HYDROCHLORIDE,CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1.Cl +1368,1981.0,CHEMBL1200434,Small molecule,OXTRIPHYLLINE,C[N+](C)(C)CCO.Cn1c(=O)c2[n-]cnc2n(C)c1=O +1369,1964.0,CHEMBL1200436,Small molecule,OXANDROLONE,C[C@]12COC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O +1370,1950.0,CHEMBL1200437,Small molecule,QUINIDINE GLUCONATE,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO +1371,1983.0,CHEMBL1200438,Small molecule,TIOCONAZOLE,Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1 +1372,1984.0,CHEMBL1200439,Small molecule,IODOHIPPURATE SODIUM I 123,O=C([O-])CNC(=O)c1ccccc1[123I].[Na+] +1373,1960.0,CHEMBL1200440,Small molecule,MEPIVACAINE HYDROCHLORIDE,Cc1cccc(C)c1NC(=O)C1CCCCN1C.Cl +1374,1986.0,CHEMBL1200444,Small molecule,PIRBUTEROL ACETATE,CC(=O)O.CC(C)(C)NCC(O)c1ccc(O)c(CO)n1 +1375,1948.0,CHEMBL1200446,Small molecule,TRIPELENNAMINE HYDROCHLORIDE,CN(C)CCN(Cc1ccccc1)c1ccccn1.Cl +1376,1997.0,CHEMBL1200448,Small molecule,TILUDRONATE DISODIUM,O=P([O-])(O)C(Sc1ccc(Cl)cc1)P(=O)([O-])O.[Na+].[Na+] +1377,1959.0,CHEMBL1200449,Small molecule,TRIAMCINOLONE DIACETATE,CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +1378,2000.0,CHEMBL1200453,Small molecule,DOCOSANOL,CCCCCCCCCCCCCCCCCCCCCCO +1379,2001.0,CHEMBL1200454,Small molecule,VALGANCICLOVIR HYDROCHLORIDE,CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)nc(N)[nH]c21.Cl +1380,1985.0,CHEMBL1200455,Small molecule,IOHEXOL,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +1381,1985.0,CHEMBL1200458,Small molecule,POTASSIUM CITRATE,O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[K+].[K+].[K+] +1382,1996.0,CHEMBL1200461,Small molecule,MIDODRINE HYDROCHLORIDE,COc1ccc(OC)c(C(O)CNC(=O)CN)c1.Cl +1383,2002.0,CHEMBL1200463,Small molecule,OXAPROZIN POTASSIUM,O=C([O-])CCc1nc(-c2ccccc2)c(-c2ccccc2)o1.[K+] +1384,1953.0,CHEMBL1200464,Small molecule,PROPARACAINE HYDROCHLORIDE,CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N.Cl +1385,1959.0,CHEMBL1200467,Small molecule,HYDROXYZINE PAMOATE,O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 +1386,1982.0,CHEMBL1200468,Small molecule,MALATHION,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC +1387,1956.0,CHEMBL1200469,Small molecule,PROMAZINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2Sc2ccccc21.Cl +1388,2005.0,CHEMBL1200470,Small molecule,ESOMEPRAZOLE SODIUM,COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.[Na+] +1389,1985.0,CHEMBL1200472,Small molecule,QUAZEPAM,Fc1ccccc1C1=NCC(=S)N(CC(F)(F)F)c2ccc(Cl)cc21 +1390,1974.0,CHEMBL1200473,Small molecule,CYCLOPENTOLATE HYDROCHLORIDE,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1.Cl +1391,1960.0,CHEMBL1200474,Small molecule,DEMECLOCYCLINE HYDROCHLORIDE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12.Cl +1392,1996.0,CHEMBL1200475,Small molecule,DAUNORUBICIN CITRATE,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.O=C(O)CC(O)(CC(=O)O)C(=O)O +1393,1996.0,CHEMBL1200477,Small molecule,ALLOPURINOL SODIUM,O=c1[n-]cnc2[nH]ncc12.[Na+] +1394,1982.0,CHEMBL1200478,Small molecule,DYCLONINE HYDROCHLORIDE,CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1.Cl +1395,1950.0,CHEMBL1200479,Small molecule,DICYCLOMINE HYDROCHLORIDE,CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1.Cl +1396,1982.0,CHEMBL1200482,Small molecule,CEFOPERAZONE SODIUM,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O.[Na+] +1397,1982.0,CHEMBL1200483,Small molecule,PHENMETRAZINE HYDROCHLORIDE,CC1NCCOC1c1ccccc1.Cl +1398,2005.0,CHEMBL1200485,Small molecule,SORAFENIB TOSYLATE,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.Cc1ccc(S(=O)(=O)O)cc1 +1399,1967.0,CHEMBL1200487,Small molecule,ETHACRYNATE SODIUM,C=C(CC)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl.[Na+] +1400,2003.0,CHEMBL1200491,Small molecule,EPINASTINE HYDROCHLORIDE,Cl.NC1=NCC2c3ccccc3Cc3ccccc3N12 +1401,1994.0,CHEMBL1200492,Small molecule,NEFAZODONE HYDROCHLORIDE,CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1.Cl +1402,1988.0,CHEMBL1200493,Small molecule,NAFTIFINE HYDROCHLORIDE,CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12.Cl +1403,1986.0,CHEMBL1200494,Small molecule,GUANFACINE HYDROCHLORIDE,Cl.N=C(N)NC(=O)Cc1c(Cl)cccc1Cl +1404,1955.0,CHEMBL1200495,Small molecule,HYDROCORTISONE SODIUM SUCCINATE,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-].[Na+] +1405,1982.0,CHEMBL1200497,Small molecule,CYCLIZINE LACTATE,CC(O)C(=O)O.CN1CCN(C(c2ccccc2)c2ccccc2)CC1 +1406,1997.0,CHEMBL1200498,Small molecule,ALATROFLOXACIN MESYLATE,CS(=O)(=O)O.C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H]1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]21 +1407,1976.0,CHEMBL1200500,Small molecule,BECLOMETHASONE DIPROPIONATE,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C +1408,1978.0,CHEMBL1200503,Small molecule,BROMOCRIPTINE MESYLATE,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)O +1409,1964.0,CHEMBL1200506,Small molecule,ERYTHROMYCIN LACTOBIONATE,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.O=C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO +1410,1985.0,CHEMBL1200508,Small molecule,IOXAGLATE MEGLUMINE,CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO +1411,1964.0,CHEMBL1200510,Small molecule,ERYTHROMYCIN STEARATE,CCCCCCCCCCCCCCCCCC(=O)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O +1412,1959.0,CHEMBL1200514,Small molecule,DEMECARIUM BROMIDE,CN(CCCCCCCCCCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1)C(=O)Oc1cccc([N+](C)(C)C)c1.[Br-].[Br-] +1413,1957.0,CHEMBL1200515,Small molecule,DESERPIDINE,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC +1414,1946.0,CHEMBL1200517,Small molecule,DIHYDROERGOTAMINE MESYLATE,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O +1415,2001.0,CHEMBL1200521,Small molecule,ALMOTRIPTAN MALATE,CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12.O=C(O)CC(O)C(=O)O +1416,1992.0,CHEMBL1200522,Small molecule,AVOBENZONE,COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 +1417,1973.0,CHEMBL1200523,Small molecule,CEFAZOLIN SODIUM,Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1.[Na+] +1418,1983.0,CHEMBL1200527,Small molecule,ATRACURIUM BESYLATE,COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1 +1419,1978.0,CHEMBL1200530,Small molecule,CEFOXITIN SODIUM,CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]21.[Na+] +1420,1986.0,CHEMBL1200531,Small molecule,ALFENTANIL HYDROCHLORIDE,CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1.Cl +1421,1982.0,CHEMBL1200532,Small molecule,METHDILAZINE HYDROCHLORIDE,CN1CCC(CN2c3ccccc3Sc3ccccc32)C1.Cl +1422,1995.0,CHEMBL1200534,Small molecule,MOEXIPRIL HYDROCHLORIDE,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O.Cl +1423,1965.0,CHEMBL1200538,Small molecule,BETAMETHASONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +1424,2000.0,CHEMBL1200539,Small molecule,CALCIUM CARBONATE,O=C([O-])[O-].[Ca+2] +1425,1956.0,CHEMBL1200541,Small molecule,AMBENONIUM CHLORIDE,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl.[Cl-].[Cl-] +1426,1939.0,CHEMBL1200542,Small molecule,DESOXYCORTICOSTERONE ACETATE,CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C +1427,1982.0,CHEMBL1200543,Small molecule,ANILERIDINE PHOSPHATE,CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1.O=P(O)(O)O +1428,1971.0,CHEMBL1200544,Small molecule,CEPHALEXIN,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1.O +1429,1977.0,CHEMBL1200545,Small molecule,DIFLORASONE DIACETATE,CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +1430,1999.0,CHEMBL1200549,Small molecule,RAPACURONIUM BROMIDE,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1.[Br-] +1431,1994.0,CHEMBL1200550,Small molecule,ANTAZOLINE PHOSPHATE,O=P(O)(O)O.c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1 +1432,2006.0,CHEMBL1200559,Small molecule,LACTIC ACID,CC(O)C(=O)O +1433,1982.0,CHEMBL1200560,Small molecule,GUANABENZ ACETATE,CC(=O)O.N=C(N)N/N=C/c1c(Cl)cccc1Cl +1434,1990.0,CHEMBL1200561,Small molecule,DOXAZOSIN MESYLATE,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC.CS(=O)(=O)O +1435,1978.0,CHEMBL1200562,Small molecule,HYDROCORTISONE VALERATE,CCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +1436,1997.0,CHEMBL1200563,Small molecule,CERIVASTATIN SODIUM,COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1.[Na+] +1437,1999.0,CHEMBL1200569,Small molecule,"CAFFEINE, CITRATED",Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=C(O)CC(O)(CC(=O)O)C(=O)O +1438,1982.0,CHEMBL1200572,Small molecule,MAGNESIUM OXIDE,O=[Mg] +1439,1982.0,CHEMBL1200578,Small molecule,THEOPHYLLINE SODIUM GLYCINATE,Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCC(=O)[O-].[Na+] +1440,1982.0,CHEMBL1200580,Small molecule,SULFOXONE SODIUM,O=S([O-])CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)[O-])cc2)cc1.[Na+].[Na+] +1441,1954.0,CHEMBL1200581,Small molecule,DIATRIZOATE SODIUM,CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I.[Na+] +1442,1999.0,CHEMBL1200582,Small molecule,AMINOLEVULINIC ACID HYDROCHLORIDE,Cl.NCC(=O)CCC(=O)O +1443,1955.0,CHEMBL1200584,Small molecule,AMINOSALICYLATE POTASSIUM,Nc1ccc(C(=O)[O-])c(O)c1.[K+] +1444,1972.0,CHEMBL1200585,Small molecule,OXYMETHOLONE,C[C@]12C/C(=C/O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O +1445,1965.0,CHEMBL1200586,Small molecule,PRILOCAINE HYDROCHLORIDE,CCCNC(C)C(=O)Nc1ccccc1C.Cl +1446,1970.0,CHEMBL1200588,Small molecule,CLINDAMYCIN HYDROCHLORIDE,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1.Cl +1447,1988.0,CHEMBL1200589,Small molecule,CEFOTIAM HYDROCHLORIDE,CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1.Cl +1448,1982.0,CHEMBL1200592,Small molecule,DESOXYCORTICOSTERONE PIVALATE,CC(C)(C)C(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C +1449,1982.0,CHEMBL1200595,Small molecule,CHLORPHENTERMINE HYDROCHLORIDE,CC(C)(N)Cc1ccc(Cl)cc1.Cl +1450,1976.0,CHEMBL1200596,Small molecule,CHLOROXINE,Oc1c(Cl)cc(Cl)c2cccnc12 +1451,1976.0,CHEMBL1200597,Small molecule,ETIDOCAINE HYDROCHLORIDE,CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C.Cl +1452,1982.0,CHEMBL1200598,Small molecule,DIETHYLSTILBESTROL DIPHOSPHATE,CC/C(=C(/CC)c1ccc(OP(=O)(O)O)cc1)c1ccc(OP(=O)(O)O)cc1 +1453,1978.0,CHEMBL1200599,Small molecule,DIFENOXIN HYDROCHLORIDE,Cl.N#CC(CCN1CCC(C(=O)O)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1 +1454,1972.0,CHEMBL1200600,Small molecule,FLUOROMETHOLONE,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +1455,1998.0,CHEMBL1200601,Small molecule,NARATRIPTAN HYDROCHLORIDE,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1.Cl +1456,1960.0,CHEMBL1200604,Small molecule,TROPICAMIDE,CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1 +1457,1985.0,CHEMBL1200606,Small molecule,MEXILETINE HYDROCHLORIDE,Cc1cccc(C)c1OCC(C)N.Cl +1458,2002.0,CHEMBL1200607,Small molecule,PERFLEXANE,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F +1459,2003.0,CHEMBL1200609,Small molecule,PAROXETINE MESYLATE,CS(=O)(=O)O.Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1 +1460,1991.0,CHEMBL1200610,Small molecule,LORACARBEF,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1.O +1461,1982.0,CHEMBL1200612,Small molecule,DIBUCAINE HYDROCHLORIDE,CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1.Cl +1462,1976.0,CHEMBL1200613,Small molecule,TOLMETIN SODIUM,Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1.[Na+] +1463,1988.0,CHEMBL1200614,Small molecule,IOVERSOL,O=C(NCC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(CCO)C(=O)CO)c1I +1464,1958.0,CHEMBL1200616,Small molecule,CHLOROTHIAZIDE SODIUM,NS(=O)(=O)c1cc2c(cc1Cl)N=C[N-]S2(=O)=O.[Na+] +1465,1994.0,CHEMBL1200617,Small molecule,RIMEXOLONE,CCC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +1466,1996.0,CHEMBL1200618,Small molecule,FEXOFENADINE HYDROCHLORIDE,CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.Cl +1467,2003.0,CHEMBL1200621,Small molecule,GEMIFLOXACIN MESYLATE,CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN.CS(=O)(=O)O +1468,1998.0,CHEMBL1200622,Small molecule,PARICALCITOL,C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C +1469,1964.0,CHEMBL1200623,Small molecule,ETHYLESTRENOL,CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C +1470,1966.0,CHEMBL1200624,Small molecule,ETHYNODIOL DIACETATE,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21C +1471,1993.0,CHEMBL1200625,Small molecule,STRONTIUM CHLORIDE SR 89,[89Sr+2].[Cl-].[Cl-] +1472,1964.0,CHEMBL1200628,Small molecule,VANCOMYCIN HYDROCHLORIDE,CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.Cl +1473,1984.0,CHEMBL1200629,Small molecule,VECURONIUM BROMIDE,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1.[Br-] +1474,1986.0,CHEMBL1200630,Small molecule,CYSTEINE HYDROCHLORIDE,Cl.N[C@@H](CS)C(=O)O +1475,1986.0,CHEMBL1200632,Small molecule,CLINDAMYCIN PALMITATE HYDROCHLORIDE,CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC.Cl +1476,1956.0,CHEMBL1200635,Small molecule,HYDROCORTAMATE HYDROCHLORIDE,CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.Cl +1477,1977.0,CHEMBL1200636,Small molecule,CYCLOBENZAPRINE HYDROCHLORIDE,CN(C)CCC=C1c2ccccc2C=Cc2ccccc21.Cl +1478,1963.0,CHEMBL1200638,Small molecule,DEXBROMPHENIRAMINE MALEATE,CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O +1479,1995.0,CHEMBL1200641,Small molecule,CISATRACURIUM BESYLATE,COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1 +1480,1996.0,CHEMBL1200645,Small molecule,ETOPOSIDE PHOSPHATE,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OP(=O)(O)O +1481,1982.0,CHEMBL1200647,Small molecule,CANDICIDIN,CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC(O)C(C(=O)O)C(O)CC(=O)CC(O)CC(O)CC(O)CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(O)CC(=O)c1ccc(N)cc1 +1482,1994.0,CHEMBL1200648,Small molecule,ROCURONIUM BROMIDE,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1.[Br-] +1483,1999.0,CHEMBL1200649,Small molecule,QUINUPRISTIN,CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)[C@H](CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O +1484,1982.0,CHEMBL1200654,Small molecule,BENOXINATE HYDROCHLORIDE,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N.Cl +1485,1978.0,CHEMBL1200656,Small molecule,NATAMYCIN,C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@H]3O[C@@H]3/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)O +1486,1985.0,CHEMBL1200659,Small molecule,ENALAPRIL MALEATE,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O.O=C(O)/C=C\C(=O)O +1487,1974.0,CHEMBL1200660,Small molecule,ISOSORBIDE,O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O +1488,2000.0,CHEMBL1200661,Small molecule,UNOPROSTONE ISOPROPYL,CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](O)C[C@H]1O +1489,1986.0,CHEMBL1200664,Small molecule,POTASSIUM LACTATE,CC(O)C(=O)[O-].[K+] +1490,1960.0,CHEMBL1200665,Small molecule,DIPHENOXYLATE HYDROCHLORIDE,CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1.Cl +1491,1993.0,CHEMBL1200666,Small molecule,CALCIPOTRIENE,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C4CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O +1492,1989.0,CHEMBL1200672,Small molecule,CEFPIRAMIDE SODIUM,Cc1cc(O)c(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)cn1.[Na+] +1493,1982.0,CHEMBL1200673,Small molecule,XENON XE 127,[127Xe] +1494,1997.0,CHEMBL1200675,Small molecule,TOREMIFENE CITRATE,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O +1495,2003.0,CHEMBL1200678,Small molecule,ATAZANAVIR SULFATE,COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C.O=S(=O)(O)O +1496,1986.0,CHEMBL1200679,Small molecule,ZINC CHLORIDE,[Cl-].[Cl-].[Zn+2] +1497,1951.0,CHEMBL1200680,Small molecule,SELENIUM SULFIDE,S=[Se]=S +1498,1998.0,CHEMBL1200681,Small molecule,MONTELUKAST SODIUM,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+] +1499,2002.0,CHEMBL1200682,Small molecule,SODIUM OXYBATE,O=C([O-])CCCO.[Na+] +1500,2001.0,CHEMBL1200686,Small molecule,PIMECROLIMUS,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +1501,1965.0,CHEMBL1200688,Small molecule,ERYTHROMYCIN ETHYLSUCCINATE,CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C +1502,1999.0,CHEMBL1200689,Small molecule,NITRIC OXIDE,[N]=O +1503,2002.0,CHEMBL1200692,Small molecule,OLMESARTAN MEDOXOMIL,CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 +1504,1995.0,CHEMBL1200694,Small molecule,SEVOFLURANE,FCOC(C(F)(F)F)C(F)(F)F +1505,1958.0,CHEMBL1200695,Small molecule,PHENYLPROPANOLAMINE HYDROCHLORIDE,CC(N)C(O)c1ccccc1.Cl +1506,1974.0,CHEMBL1200696,Small molecule,POTASSIUM PERCHLORATE,[K+].[O-][Cl+3]([O-])([O-])[O-] +1507,1967.0,CHEMBL1200699,Small molecule,DOXYCYCLINE,C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.O +1508,1968.0,CHEMBL1200701,Small molecule,DICLOXACILLIN SODIUM,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+] +1509,1960.0,CHEMBL1200703,Small molecule,CHLORDIAZEPOXIDE HYDROCHLORIDE,CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1.Cl +1510,1969.0,CHEMBL1200705,Small molecule,HYDROXYAMPHETAMINE HYDROBROMIDE,Br.CC(N)Cc1ccc(O)cc1 +1511,1983.0,CHEMBL1200706,Small molecule,ALUMINUM HYDROXIDE,O[Al](O)O +1512,1974.0,CHEMBL1200707,Small molecule,BENZQUINAMIDE HYDROCHLORIDE,CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O.Cl +1513,1949.0,CHEMBL1200709,Small molecule,CROTAMITON,C/C=C/C(=O)N(CC)c1ccccc1C +1514,1989.0,CHEMBL1200710,Small molecule,CLOMIPRAMINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21.Cl +1515,2004.0,CHEMBL1200711,Small molecule,OMEGA-3-ACID ETHYL ESTERS,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC +1516,1960.0,CHEMBL1200714,Small molecule,CHLORMEZANONE,CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1 +1517,1982.0,CHEMBL1200715,Small molecule,HEXYLCAINE HYDROCHLORIDE,CC(CNC1CCCCC1)OC(=O)c1ccccc1.Cl +1518,2000.0,CHEMBL1200718,Small molecule,"MAGNESIA, [MILK OF]",[Mg+2].[OH-].[OH-] +1519,1981.0,CHEMBL1200721,Small molecule,ESTRAMUSTINE PHOSPHATE SODIUM,C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)([O-])[O-].[Na+].[Na+] +1520,1990.0,CHEMBL1200722,Small molecule,PIPECURONIUM BROMIDE,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H](N3CC[N+](C)(C)CC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1.[Br-].[Br-] +1521,1975.0,CHEMBL1200724,Small molecule,PSEUDOEPHEDRINE HYDROCHLORIDE,CN[C@@H](C)[C@@H](O)c1ccccc1.Cl +1522,2003.0,CHEMBL1200725,Small molecule,SERTACONAZOLE NITRATE,Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1.O=[N+]([O-])O +1523,1989.0,CHEMBL1200727,Small molecule,RUBIDIUM CHLORIDE RB 82,[82Rb+].[Cl-] +1524,1939.0,CHEMBL1200728,Small molecule,GUANIDINE HYDROCHLORIDE,Cl.N=C(N)N +1525,1959.0,CHEMBL1200729,Small molecule,CHLORAMPHENICOL SODIUM SUCCINATE,O=C([O-])CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1.[Na+] +1526,1979.0,CHEMBL1200732,Small molecule,AMCINONIDE,CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C +1527,1992.0,CHEMBL1200733,Small molecule,DESFLURANE,FC(F)OC(F)C(F)(F)F +1528,2003.0,CHEMBL1200734,Small molecule,FOSAMPRENAVIR CALCIUM,CC(C)CN(C[C@@H](OP(=O)([O-])[O-])[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1.[Ca+2] +1529,1999.0,CHEMBL1200735,Small molecule,MOXIFLOXACIN HYDROCHLORIDE,COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl +1530,1990.0,CHEMBL1200736,Small molecule,MAGNESIUM CARBONATE,O=C([O-])[O-].[Mg+2] +1531,1990.0,CHEMBL1200737,Small molecule,COLFOSCERIL PALMITATE,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC +1532,1985.0,CHEMBL1200743,Small molecule,IOXAGLATE SODIUM,CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)[O-])c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I.[Na+] +1533,1972.0,CHEMBL1200744,Small molecule,SODIUM FLUORIDE F 18,[18F-].[Na+] +1534,1983.0,CHEMBL1200745,Small molecule,OXPRENOLOL HYDROCHLORIDE,C=CCOc1ccccc1OCC(O)CNC(C)C.Cl +1535,1985.0,CHEMBL1200747,Small molecule,AMMONIUM LACTATE,CC(O)C(=O)O.N +1536,1975.0,CHEMBL1200748,Small molecule,CARBIDOPA,C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O.O +1537,1999.0,CHEMBL1200749,Small molecule,LEVOBUPIVACAINE HYDROCHLORIDE,CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C.Cl +1538,1951.0,CHEMBL1200750,Small molecule,PROMETHAZINE HYDROCHLORIDE,CC(CN1c2ccccc2Sc2ccccc21)N(C)C.Cl +1539,1953.0,CHEMBL1200751,Small molecule,MERCAPTOPURINE,O.S=c1[nH]cnc2nc[nH]c12 +1540,1972.0,CHEMBL1200757,Small molecule,PANCURONIUM BROMIDE,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1.[Br-].[Br-] +1541,1971.0,CHEMBL1200758,Small molecule,AMPICILLIN SODIUM,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+] +1542,1997.0,CHEMBL1200759,Small molecule,ANAGRELIDE HYDROCHLORIDE,Cl.O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1 +1543,2000.0,CHEMBL1200760,Small molecule,BALSALAZIDE DISODIUM,O=C([O-])CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)[O-])c2)cc1.[Na+].[Na+] +1544,1982.0,CHEMBL1200761,Small molecule,CHLOROTRIANISENE,COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 +1545,1965.0,CHEMBL1200762,Small molecule,BETAMETHASONE SODIUM PHOSPHATE,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+] +1546,1986.0,CHEMBL1200764,Small molecule,METHACHOLINE CHLORIDE,CC(=O)OC(C)C[N+](C)(C)C.[Cl-] +1547,1989.0,CHEMBL1200768,Small molecule,CEFTAZIDIME SODIUM,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)[O-].[Na+] +1548,1948.0,CHEMBL1200769,Small molecule,TRIPELENNAMINE CITRATE,CN(C)CCN(Cc1ccccc1)c1ccccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O +1549,1954.0,CHEMBL1200771,Small molecule,TRIDIHEXETHYL CHLORIDE,CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1.[Cl-] +1550,1982.0,CHEMBL1200772,Small molecule,WARFARIN POTASSIUM,CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O.[K+] +1551,1984.0,CHEMBL1200773,Small molecule,TOCAINIDE HYDROCHLORIDE,Cc1cccc(C)c1NC(=O)C(C)N.Cl +1552,1982.0,CHEMBL1200774,Small molecule,FLUPREDNISOLONE,C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +1553,2004.0,CHEMBL1200776,Small molecule,CINACALCET HYDROCHLORIDE,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12.Cl +1554,1995.0,CHEMBL1200778,Small molecule,DEXRAZOXANE HYDROCHLORIDE,C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1.Cl +1555,1997.0,CHEMBL1200779,Small molecule,TROVAFLOXACIN MESYLATE,CS(=O)(=O)O.N[C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12 +1556,1998.0,CHEMBL1200781,Small molecule,CITALOPRAM HYDROBROMIDE,Br.CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 +1557,1975.0,CHEMBL1200782,Small molecule,DEXTROAMPHETAMINE ADIPATE,C[C@H](N)Cc1ccccc1.O=C(O)CCCCC(=O)O +1558,1953.0,CHEMBL1200787,Small molecule,PHENOXYBENZAMINE HYDROCHLORIDE,CC(COc1ccccc1)N(CCCl)Cc1ccccc1.Cl +1559,1982.0,CHEMBL1200789,Small molecule,TRICLOFOS SODIUM,O=P([O-])(O)OCC(Cl)(Cl)Cl.[Na+] +1560,1982.0,CHEMBL1200790,Small molecule,METHYPRYLON,CCC1(CC)C(=O)NCC(C)C1=O +1561,1986.0,CHEMBL1200791,Small molecule,OXYMETAZOLINE HYDROCHLORIDE,Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1.Cl +1562,1959.0,CHEMBL1200794,Small molecule,OXYMORPHONE HYDROCHLORIDE,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.Cl +1563,1977.0,CHEMBL1200795,Small molecule,CLEMASTINE FUMARATE,CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1.O=C(O)/C=C/C(=O)O +1564,1959.0,CHEMBL1200796,Small molecule,CYCLOPHOSPHAMIDE,O.O=P1(N(CCCl)CCCl)NCCCO1 +1565,1981.0,CHEMBL1200798,Small molecule,TRAZODONE HYDROCHLORIDE,Cl.O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12 +1566,2001.0,CHEMBL1200799,Small molecule,TRAVOPROST,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O +1567,1982.0,CHEMBL1200800,Small molecule,CALCIUM ACETATE,CC(=O)[O-].CC(=O)[O-].[Ca+2] +1568,1982.0,CHEMBL1200802,Small molecule,TALBUTAL,C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O +1569,2004.0,CHEMBL1200803,Small molecule,SOLIFENACIN SUCCINATE,O=C(O)CCC(=O)O.O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1 +1570,1993.0,CHEMBL1200804,Small molecule,DICLOFENAC POTASSIUM,O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[K+] +1571,1996.0,CHEMBL1200805,Small molecule,DILTIAZEM MALATE,COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.O=C(O)CC(O)C(=O)O +1572,1980.0,CHEMBL1200806,Small molecule,NAPROXEN SODIUM,COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1.[Na+] +1573,2001.0,CHEMBL1200807,Small molecule,NORELGESTROMIN,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC +1574,1996.0,CHEMBL1200809,Small molecule,AZELASTINE HYDROCHLORIDE,CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1.Cl +1575,1999.0,CHEMBL1200810,Small molecule,DOXERCALCIFEROL,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O +1576,1984.0,CHEMBL1200813,Small molecule,ACEBUTOLOL HYDROCHLORIDE,CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1.Cl +1577,1990.0,CHEMBL1200814,Small molecule,ACETAZOLAMIDE SODIUM,CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+] +1578,1993.0,CHEMBL1200817,Small molecule,LEVOMETHADYL ACETATE HYDROCHLORIDE,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1.Cl +1579,2000.0,CHEMBL1200819,Small molecule,ARTICAINE HYDROCHLORIDE,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC.Cl +1580,1981.0,CHEMBL1200820,Small molecule,PIPERACILLIN SODIUM,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])c2ccccc2)C(=O)C1=O.[Na+] +1581,1985.0,CHEMBL1200822,Small molecule,FLECAINIDE ACETATE,CC(=O)O.O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F +1582,1947.0,CHEMBL1200825,Small molecule,METHADONE HYDROCHLORIDE,CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1.Cl +1583,1970.0,CHEMBL1200826,Small molecule,LITHIUM CARBONATE,O=C([O-])[O-].[Li+].[Li+] +1584,1982.0,CHEMBL1200828,Small molecule,CYCRIMINE HYDROCHLORIDE,Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CCCC1 +1585,1990.0,CHEMBL1200829,Small molecule,GLUCONOLACTONE,O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +1586,1994.0,CHEMBL1200831,Small molecule,SPIRAPRIL HYDROCHLORIDE,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2.Cl +1587,1992.0,CHEMBL1200832,Small molecule,TERBINAFINE HYDROCHLORIDE,CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12.Cl +1588,1980.0,CHEMBL1200833,Small molecule,DIPIVEFRIN HYDROCHLORIDE,CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1.Cl +1589,1988.0,CHEMBL1200836,Small molecule,OXICONAZOLE NITRATE,Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O +1590,2000.0,CHEMBL1200837,Small molecule,LEVOBETAXOLOL HYDROCHLORIDE,CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1.Cl +1591,1954.0,CHEMBL1200841,Small molecule,PROCAINE HYDROCHLORIDE,CCN(CC)CCOC(=O)c1ccc(N)cc1.Cl +1592,1946.0,CHEMBL1200843,Small molecule,METHYLERGONOVINE MALEATE,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O +1593,1974.0,CHEMBL1200845,Small molecule,HALCINONIDE,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1 +1594,1975.0,CHEMBL1200848,Small molecule,HYDROXYPROGESTERONE CAPROATE,CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C +1595,1989.0,CHEMBL1200850,Small molecule,GANCICLOVIR SODIUM,Nc1nc([O-])c2ncn(COC(CO)CO)c2n1.[Na+] +1596,1943.0,CHEMBL1200851,Small molecule,HOMATROPINE METHYLBROMIDE,C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2.[Br-] +1597,1958.0,CHEMBL1200852,Small molecule,PENICILLIN V POTASSIUM,CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[K+] +1598,1982.0,CHEMBL1200853,Small molecule,DYDROGESTERONE,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C +1599,1972.0,CHEMBL1200854,Small molecule,FLUPHENAZINE DECANOATE,CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 +1600,1976.0,CHEMBL1200855,Small molecule,TICARCILLIN DISODIUM,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccsc3)C(=O)N2[C@H]1C(=O)[O-].[Na+].[Na+] +1601,1981.0,CHEMBL1200859,Small molecule,ISOSULFAN BLUE,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])cc1.[Na+] +1602,1985.0,CHEMBL1200861,Small molecule,TARTARIC ACID,O=C(O)[C@@H](O)[C@H](O)C(=O)O +1603,1979.0,CHEMBL1200862,Small molecule,METYROSINE,C[C@](N)(Cc1ccc(O)cc1)C(=O)O +1604,1992.0,CHEMBL1200863,Small molecule,MELPHALAN HYDROCHLORIDE,Cl.N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O +1605,1998.0,CHEMBL1200865,Small molecule,LOTEPREDNOL ETABONATE,CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +1606,1993.0,CHEMBL1200866,Small molecule,PERFLUBRON,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br +1607,1982.0,CHEMBL1200868,Small molecule,PHENYL AMINOSALICYLATE,Nc1ccc(C(=O)Oc2ccccc2)c(O)c1 +1608,1980.0,CHEMBL1200869,Small molecule,METRONIDAZOLE HYDROCHLORIDE,Cc1ncc([N+](=O)[O-])n1CCO.Cl +1609,1978.0,CHEMBL1200870,Small molecule,TIMOLOL MALEATE,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1.O=C(O)/C=C\C(=O)O +1610,1952.0,CHEMBL1200873,Small molecule,PHENTOLAMINE MESYLATE,CS(=O)(=O)O.Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1 +1611,1961.0,CHEMBL1200874,Small molecule,"TOLBUTAMIDE SODIUM, STERILE",CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C)cc1.[Na+] +1612,1970.0,CHEMBL1200875,Small molecule,FLAVOXATE HYDROCHLORIDE,Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O.Cl +1613,1982.0,CHEMBL1200877,Small molecule,FLUMETHASONE PIVALATE,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C +1614,1969.0,CHEMBL1200878,Small molecule,TRIAMCINOLONE HEXACETONIDE,CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C +1615,1954.0,CHEMBL1200879,Small molecule,WARFARIN SODIUM,CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O.[Na+] +1616,1982.0,CHEMBL1200880,Small molecule,DIPHEMANIL METHYLSULFATE,COS(=O)(=O)[O-].C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1 +1617,1971.0,CHEMBL1200881,Small molecule,MINOCYCLINE HYDROCHLORIDE,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O.Cl +1618,2000.0,CHEMBL1200885,Small molecule,ALOSETRON HYDROCHLORIDE,Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O.Cl +1619,1974.0,CHEMBL1200887,Small molecule,TRIMETHOBENZAMIDE HYDROCHLORIDE,COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC.Cl +1620,1950.0,CHEMBL1200890,Small molecule,OXYCODONE HYDROCHLORIDE,COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.Cl +1621,1982.0,CHEMBL1200891,Small molecule,OXYPHENCYCLIMINE HYDROCHLORIDE,CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl +1622,1982.0,CHEMBL1200893,Small molecule,PROTOKYLOL HYDROCHLORIDE,CC(Cc1ccc2c(c1)OCO2)NCC(O)c1ccc(O)c(O)c1.Cl +1623,1961.0,CHEMBL1200895,Small molecule,PHENELZINE SULFATE,NNCCc1ccccc1.O=S(=O)(O)O +1624,1982.0,CHEMBL1200896,Small molecule,DINOPROST TROMETHAMINE,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O.NC(CO)(CO)CO +1625,1969.0,CHEMBL1200899,Small molecule,TYROPANOATE SODIUM,CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)[O-])c1I.[Na+] +1626,1992.0,CHEMBL1200901,Small molecule,HALOFANTRINE HYDROCHLORIDE,CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12.Cl +1627,1950.0,CHEMBL1200903,Small molecule,SECOBARBITAL SODIUM,C=CCC1(C(C)CCC)C(=O)[N-]C(=O)NC1=O.[Na+] +1628,1989.0,CHEMBL1200904,Small molecule,SELEGILINE HYDROCHLORIDE,C#CCN(C)[C@H](C)Cc1ccccc1.Cl +1629,1982.0,CHEMBL1200906,Small molecule,OXYPHENONIUM BROMIDE,CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.[Br-] +1630,1984.0,CHEMBL1200907,Small molecule,TRILOSTANE,C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O +1631,1990.0,CHEMBL1200908,Small molecule,HALOBETASOL PROPIONATE,CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +1632,1956.0,CHEMBL1200909,Small molecule,PREDNISOLONE TEBUTATE,CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +1633,1953.0,CHEMBL1200910,Small molecule,SULFISOXAZOLE ACETYL,CC(=O)N(c1onc(C)c1C)S(=O)(=O)c1ccc(N)cc1 +1634,1973.0,CHEMBL1200912,Small molecule,PHENTERMINE HYDROCHLORIDE,CC(C)(N)Cc1ccccc1.Cl +1635,1997.0,CHEMBL1200914,Small molecule,TAMSULOSIN HYDROCHLORIDE,CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1.Cl +1636,1962.0,CHEMBL1200916,Small molecule,THIORIDAZINE HYDROCHLORIDE,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2.Cl +1637,1979.0,CHEMBL1200920,Small molecule,ISOETHARINE HYDROCHLORIDE,CCC(NC(C)C)C(O)c1ccc(O)c(O)c1.Cl +1638,1982.0,CHEMBL1200922,Small molecule,MEBUTAMATE,CCC(C)C(C)(COC(N)=O)COC(N)=O +1639,1981.0,CHEMBL1200927,Small molecule,DEXCHLORPHENIRAMINE MALEATE,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O +1640,1987.0,CHEMBL1200929,Small molecule,ZINC SULFATE,O=S(=O)([O-])[O-].[Zn+2] +1641,1999.0,CHEMBL1200930,Small molecule,RABEPRAZOLE SODIUM,COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[n-]2)c1C.[Na+] +1642,1985.0,CHEMBL1200932,Small molecule,IOPAMIDOL,C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I +1643,1982.0,CHEMBL1200933,Small molecule,HEXAFLUORENIUM BROMIDE,C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21.[Br-].[Br-] +1644,1989.0,CHEMBL1200934,Small molecule,NORGESTIMATE,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC +1645,2004.0,CHEMBL1200935,Small molecule,DARIFENACIN HYDROBROMIDE,Br.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1 +1646,1948.0,CHEMBL1200936,Small molecule,PENICILLIN G PROCAINE,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CCN(CC)CCOC(=O)c1ccc(N)cc1.O +1647,1999.0,CHEMBL1200937,Small molecule,DALFOPRISTIN,CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)c3coc(n3)CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)[C@@H]12 +1648,1979.0,CHEMBL1200940,Small molecule,METOCLOPRAMIDE HYDROCHLORIDE,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC.Cl.O +1649,1986.0,CHEMBL1200944,Small molecule,SULBACTAM SODIUM,CC1(C)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+] +1650,2004.0,CHEMBL1200945,Small molecule,PENTETATE CALCIUM TRISODIUM,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+].[Na+].[Na+] +1651,1983.0,CHEMBL1200946,Small molecule,NANDROLONE DECANOATE,CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C +1652,1989.0,CHEMBL1200947,Small molecule,METIPRANOLOL HYDROCHLORIDE,CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C.Cl +1653,1979.0,CHEMBL1200948,Small molecule,TRIMIPRAMINE MALEATE,CC(CN(C)C)CN1c2ccccc2CCc2ccccc21.O=C(O)/C=C\C(=O)O +1654,1982.0,CHEMBL1200949,Small molecule,BETAZOLE HYDROCHLORIDE,Cl.NCCc1cc[nH]n1 +1655,1982.0,CHEMBL1200950,Small molecule,CLIDINIUM BROMIDE,C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2.[Br-] +1656,1967.0,CHEMBL1200951,Small molecule,FLUPHENAZINE ENANTHATE,CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 +1657,1943.0,CHEMBL1200952,Small molecule,METHAMPHETAMINE HYDROCHLORIDE,CN[C@@H](C)Cc1ccccc1.Cl +1658,1997.0,CHEMBL1200953,Small molecule,HYDROCORTISONE PROBUTATE,CCCC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +1659,1998.0,CHEMBL1200955,Small molecule,MYCOPHENOLATE MOFETIL HYDROCHLORIDE,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2.Cl +1660,1982.0,CHEMBL1200959,Small molecule,METHDILAZINE,CN1CCC(CN2c3ccccc3Sc3ccccc32)C1 +1661,1957.0,CHEMBL1200961,Small molecule,BROMPHENIRAMINE MALEATE,CN(C)CCC(c1ccc(Br)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O +1662,1996.0,CHEMBL1200962,Small molecule,CEFEPIME HYDROCHLORIDE,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1.Cl.O.[Cl-] +1663,2001.0,CHEMBL1200963,Small molecule,BIMATOPROST,CCNC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +1664,1961.0,CHEMBL1200964,Small molecule,AMITRIPTYLINE HYDROCHLORIDE,CN(C)CCC=C1c2ccccc2CCc2ccccc21.Cl +1665,1980.0,CHEMBL1200965,Small molecule,BACAMPICILLIN HYDROCHLORIDE,CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C.Cl +1666,1954.0,CHEMBL1200967,Small molecule,BROMODIPHENHYDRAMINE HYDROCHLORIDE,CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1.Cl +1667,1960.0,CHEMBL1200968,Small molecule,HYDROCORTISONE SODIUM PHOSPHATE,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+] +1668,2001.0,CHEMBL1200969,Small molecule,DUTASTERIDE,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12 +1669,1982.0,CHEMBL1200970,Small molecule,ETHOPROPAZINE HYDROCHLORIDE,CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21.Cl +1670,1970.0,CHEMBL1200971,Small molecule,CEPHALOGLYCIN,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1 +1671,1982.0,CHEMBL1200972,Small molecule,CHLOPHEDIANOL HYDROCHLORIDE,CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl.Cl +1672,1979.0,CHEMBL1200973,Small molecule,ESTRADIOL CYPIONATE,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1 +1673,2003.0,CHEMBL1200974,Small molecule,CARBINOXAMINE MALEATE,CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O +1674,1977.0,CHEMBL1200975,Small molecule,CLOCORTOLONE PIVALATE,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C +1675,1990.0,CHEMBL1200976,Small molecule,IDARUBICIN HYDROCHLORIDE,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O.Cl +1676,1987.0,CHEMBL1200977,Small molecule,MILRINONE LACTATE,CC(O)C(=O)O.Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1 +1677,1985.0,CHEMBL1200979,Small molecule,DEXPANTHENOL,CC(C)(CO)[C@@H](O)C(=O)NCCCO +1678,1977.0,CHEMBL1200980,Small molecule,ESTROPIPATE,C1CNCCN1.C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O +1679,1999.0,CHEMBL1200981,Small molecule,EPIRUBICIN HYDROCHLORIDE,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1.Cl +1680,1939.0,CHEMBL1200982,Small molecule,BUTABARBITAL SODIUM,CCC(C)C1(CC)C(=O)[N-]C(=O)NC1=O.[Na+] +1681,2003.0,CHEMBL1200984,Small molecule,AMLODIPINE MALEATE,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=C(O)/C=C\C(=O)O +1682,1986.0,CHEMBL1200986,Small molecule,HALOPERIDOL DECANOATE,CCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1 +1683,1997.0,CHEMBL1200987,Small molecule,EPROSARTAN MESYLATE,CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1.CS(=O)(=O)O +1684,1951.0,CHEMBL1200988,Small molecule,METHANTHELINE BROMIDE,CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21.[Br-] +1685,1982.0,CHEMBL1200989,Small molecule,ALCLOMETASONE DIPROPIONATE,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl +1686,1972.0,CHEMBL1200991,Small molecule,CARBENICILLIN INDANYL SODIUM,CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+] +1687,1982.0,CHEMBL1200993,Small molecule,GALLAMINE TRIETHIODIDE,CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC.[I-].[I-].[I-] +1688,1960.0,CHEMBL1201000,Small molecule,NITROFURANTOIN SODIUM,O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)[N-]1.[Na+] +1689,1949.0,CHEMBL1201001,Small molecule,MECHLORETHAMINE HYDROCHLORIDE,CN(CCCl)CCCl.Cl +1690,1988.0,CHEMBL1201002,Small molecule,CARTEOLOL HYDROCHLORIDE,CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2.Cl +1691,2002.0,CHEMBL1201003,Small molecule,ELETRIPTAN HYDROBROMIDE,Br.CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12 +1692,1984.0,CHEMBL1201005,Small molecule,CEFONICID SODIUM,O=C([O-])C1=C(CSc2nnnn2CS(=O)(=O)[O-])CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12.[Na+].[Na+] +1693,1973.0,CHEMBL1201006,Small molecule,PYRILAMINE MALEATE,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1.O=C(O)/C=C\C(=O)O +1694,1955.0,CHEMBL1201010,Small molecule,FLUDROCORTISONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +1695,1991.0,CHEMBL1201011,Small molecule,QUINAPRIL HYDROCHLORIDE,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.Cl +1696,1965.0,CHEMBL1201012,Small molecule,FLURANDRENOLIDE,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 +1697,1990.0,CHEMBL1201013,Small molecule,OLSALAZINE SODIUM,O=C([O-])c1cc(/N=N/c2ccc(O)c(C(=O)[O-])c2)ccc1O.[Na+].[Na+] +1698,1973.0,CHEMBL1201014,Small molecule,PREDNISOLONE SODIUM PHOSPHATE,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+] +1699,1976.0,CHEMBL1201015,Small molecule,ALUMINUM ACETATE,CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Al+3] +1700,1992.0,CHEMBL1201016,Small molecule,CEFPODOXIME PROXETIL,COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1 +1701,1979.0,CHEMBL1201018,Small molecule,CEFACLOR,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1.O +1702,1983.0,CHEMBL1201019,Small molecule,CEFTIZOXIME SODIUM,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=CCS[C@H]12)c1csc(N)n1.[Na+] +1703,1977.0,CHEMBL1201020,Small molecule,DISOPYRAMIDE PHOSPHATE,CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C.O=P(O)(O)O +1704,1987.0,CHEMBL1201022,Small molecule,PHENAZOPYRIDINE HYDROCHLORIDE,Cl.Nc1ccc(/N=N/c2ccccc2)c(N)n1 +1705,1957.0,CHEMBL1201023,Small molecule,ORPHENADRINE HYDROCHLORIDE,Cc1ccccc1C(OCCN(C)C)c1ccccc1.Cl +1706,1961.0,CHEMBL1201027,Small molecule,GLYCOPYRROLATE,C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.[Br-] +1707,1998.0,CHEMBL1201032,Small molecule,RIZATRIPTAN BENZOATE,CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12.O=C(O)c1ccccc1 +1708,1962.0,CHEMBL1201033,Small molecule,IPODATE SODIUM,CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)[O-])c1I.[Na+] +1709,1959.0,CHEMBL1201035,Small molecule,BIPERIDEN HYDROCHLORIDE,Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 +1710,1990.0,CHEMBL1201037,Small molecule,EFLORNITHINE HYDROCHLORIDE,Cl.NCCCC(N)(C(=O)O)C(F)F.O +1711,1982.0,CHEMBL1201038,Small molecule,ACRISORCIN,CCCCCCc1ccc(O)cc1O.Nc1c2ccccc2nc2ccccc12 +1712,1960.0,CHEMBL1201039,Small molecule,BENZTHIAZIDE,NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O +1713,1982.0,CHEMBL1201041,Small molecule,AZLOCILLIN SODIUM,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+] +1714,1977.0,CHEMBL1201042,Small molecule,ETIDRONATE DISODIUM,CC(O)(P(=O)([O-])O)P(=O)([O-])O.[Na+].[Na+] +1715,1974.0,CHEMBL1201043,Small molecule,CEPHAPIRIN SODIUM,CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1.[Na+] +1716,1990.0,CHEMBL1201044,Small molecule,DAPIPRAZOLE HYDROCHLORIDE,Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1.Cl +1717,1984.0,CHEMBL1201046,Small molecule,CEFORANIDE,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12 +1718,1982.0,CHEMBL1201047,Small molecule,ANILERIDINE HYDROCHLORIDE,CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1.Cl +1719,1982.0,CHEMBL1201048,Small molecule,DROMOSTANOLONE PROPIONATE,CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@H](C)C[C@]4(C)[C@H]3CC[C@]12C +1720,1982.0,CHEMBL1201049,Small molecule,ECONAZOLE NITRATE,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O +1721,1999.0,CHEMBL1201050,Small molecule,PEMIROLAST POTASSIUM,Cc1cccn2c(=O)c(-c3nnn[n-]3)cnc12.[K+] +1722,1977.0,CHEMBL1201051,Small molecule,CIMETIDINE HYDROCHLORIDE,CN/C(=N\CCSCc1nc[nH]c1C)NC#N.Cl +1723,1970.0,CHEMBL1201052,Small molecule,MESORIDAZINE BESYLATE,CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21.O=S(=O)(O)c1ccccc1 +1724,1973.0,CHEMBL1201054,Small molecule,SELENOMETHIONINE SE 75,C[75Se]CC[C@H](N)C(=O)O +1725,1975.0,CHEMBL1201056,Small molecule,SULFACYTINE,CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O +1726,1985.0,CHEMBL1201057,Small molecule,CILASTATIN SODIUM,CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)[O-].[Na+] +1727,2000.0,CHEMBL1201059,Small molecule,CHLOROGUANIDE HYDROCHLORIDE,CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1.Cl +1728,1976.0,CHEMBL1201060,Small molecule,LOXAPINE HYDROCHLORIDE,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1.Cl +1729,1999.0,CHEMBL1201061,Small molecule,LEVALBUTEROL HYDROCHLORIDE,CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1.Cl +1730,1989.0,CHEMBL1201063,Small molecule,PROPAFENONE HYDROCHLORIDE,CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1.Cl +1731,1986.0,CHEMBL1201064,Small molecule,FLUOROMETHOLONE ACETATE,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +1732,1982.0,CHEMBL1201065,Small molecule,THIAMYLAL SODIUM,C=CCC1(C(C)CCC)C(=O)[N-]C(=S)NC1=O.[Na+] +1733,1993.0,CHEMBL1201066,Small molecule,VENLAFAXINE HYDROCHLORIDE,COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.Cl +1734,1961.0,CHEMBL1201067,Small molecule,BIPERIDEN LACTATE,CC(O)C(=O)O.OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 +1735,1960.0,CHEMBL1201068,Small molecule,PROPIOMAZINE HYDROCHLORIDE,CCC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2.Cl +1736,1957.0,CHEMBL1201071,Small molecule,TETRACYCLINE PHOSPHATE COMPLEX,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.O=P(O)(O)O +1737,1991.0,CHEMBL1201073,Small molecule,SUCCIMER,O=C(O)[C@@H](S)[C@@H](S)C(=O)O +1738,1995.0,CHEMBL1201075,Small molecule,IOXILAN,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I +1739,1995.0,CHEMBL1201080,Small molecule,TRIMETHOPRIM HYDROCHLORIDE,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.Cl +1740,1959.0,CHEMBL1201081,Small molecule,METHYLPREDNISOLONE SODIUM SUCCINATE,C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCC(=O)[O-])[C@@]2(C)C=CC(=O)C=C12.[Na+] +1741,1987.0,CHEMBL1201082,Small molecule,FLUOXETINE HYDROCHLORIDE,CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.Cl +1742,1976.0,CHEMBL1201083,Small molecule,SODIUM IODIDE I 123,[123I-].[Na+] +1743,1996.0,CHEMBL1201087,Small molecule,CABERGOLINE,C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +1744,2005.0,CHEMBL1201089,Small molecule,DIPHENHYDRAMINE CITRATE,CN(C)CCOC(c1ccccc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O +1745,2004.0,CHEMBL1201093,Small molecule,METHYL AMINOLEVULINATE HYDROCHLORIDE,COC(=O)CCC(=O)CN.Cl +1746,1985.0,CHEMBL1201098,Small molecule,CEFOTETAN DISODIUM,CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)[O-])S2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21.[Na+].[Na+] +1747,1952.0,CHEMBL1201099,Small molecule,CODEINE PHOSPHATE,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.O.O=P(O)(O)O +1748,1978.0,CHEMBL1201101,Small molecule,TESTOSTERONE CYPIONATE,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1 +1749,1957.0,CHEMBL1201102,Small molecule,TRIFLUPROMAZINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21.Cl +1750,1982.0,CHEMBL1201103,Small molecule,METHOXAMINE HYDROCHLORIDE,COc1ccc(OC)c(C(O)C(C)N)c1.Cl +1751,1967.0,CHEMBL1201104,Small molecule,METHENAMINE HIPPURATE,C1N2CN3CN1CN(C2)C3.O=C(O)CNC(=O)c1ccccc1 +1752,2005.0,CHEMBL1201108,Small molecule,CONIVAPTAN HYDROCHLORIDE,Cc1nc2c([nH]1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)CC2.Cl +1753,1972.0,CHEMBL1201109,Small molecule,DESONIDE,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 +1754,1995.0,CHEMBL1201110,Small molecule,VALACYCLOVIR HYDROCHLORIDE,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21.Cl +1755,2005.0,CHEMBL1201112,Small molecule,NELARABINE,COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O +1756,1986.0,CHEMBL1201115,Small molecule,ESMOLOL HYDROCHLORIDE,COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1.Cl +1757,1982.0,CHEMBL1201116,Small molecule,HETACILLIN,CC1(C)S[C@@H]2[C@H](N3C(=O)[C@@H](c4ccccc4)NC3(C)C)C(=O)N2[C@H]1C(=O)O +1758,1957.0,CHEMBL1201117,Small molecule,METHOCARBAMOL,COc1ccccc1OCC(O)COC(N)=O +1759,1989.0,CHEMBL1201118,Small molecule,CEFMETAZOLE SODIUM,CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21.[Na+] +1760,1956.0,CHEMBL1201119,Small molecule,LIOTHYRONINE SODIUM,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-].[Na+] +1761,1996.0,CHEMBL1201120,Small molecule,REMIFENTANIL HYDROCHLORIDE,CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1.Cl +1762,1982.0,CHEMBL1201121,Small molecule,HETACILLIN POTASSIUM,CC1(C)S[C@@H]2[C@H](N3C(=O)[C@@H](c4ccccc4)NC3(C)C)C(=O)N2[C@H]1C(=O)[O-].[K+] +1763,1989.0,CHEMBL1201124,Small molecule,KETOROLAC TROMETHAMINE,NC(CO)(CO)CO.O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O +1764,1962.0,CHEMBL1201125,Small molecule,IOTHALAMATE MEGLUMINE,CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO +1765,2006.0,CHEMBL1201127,Small molecule,DARUNAVIR ETHANOLATE,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1.CCO +1766,2006.0,CHEMBL1201129,Small molecule,DECITABINE,Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 +1767,2000.0,CHEMBL1201131,Small molecule,PIPERONYL BUTOXIDE,CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2 +1768,1979.0,CHEMBL1201132,Small molecule,NALBUPHINE HYDROCHLORIDE,Cl.Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314 +1769,2006.0,CHEMBL1201134,Small molecule,LUBIPROSTONE,CCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O1 +1770,1952.0,CHEMBL1201138,Small molecule,LEUCOVORIN CALCIUM,Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O.[Ca+2] +1771,1971.0,CHEMBL1201139,Small molecule,MEGESTROL ACETATE,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C +1772,2006.0,CHEMBL1201141,Small molecule,IBUPROFEN LYSINE,CC(C)Cc1ccc(C(C)C(=O)O)cc1.NCCCC[C@H](N)C(=O)O +1773,2006.0,CHEMBL1201142,Small molecule,RASAGILINE MESYLATE,C#CCN[C@@H]1CCc2ccccc21.CS(=O)(=O)O +1774,1973.0,CHEMBL1201146,Small molecule,NORETHINDRONE ACETATE,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C +1775,2006.0,CHEMBL1201147,Small molecule,OCTOCRYLENE,CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1 +1776,1982.0,CHEMBL1201148,Small molecule,MEPREDNISONE,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO +1777,1984.0,CHEMBL1201149,Small molecule,NALTREXONE HYDROCHLORIDE,Cl.O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 +1778,1992.0,CHEMBL1201150,Small molecule,SUMATRIPTAN SUCCINATE,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1.O=C(O)CCC(=O)O +1779,1961.0,CHEMBL1201151,Small molecule,MESTRANOL,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C +1780,1995.0,CHEMBL1201152,Small molecule,NALMEFENE HYDROCHLORIDE,C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl +1781,1984.0,CHEMBL1201153,Small molecule,ISOETHARINE MESYLATE,CCC(NC(C)C)C(O)c1ccc(O)c(O)c1.CS(=O)(=O)O +1782,1957.0,CHEMBL1201154,Small molecule,PROCHLORPERAZINE EDISYLATE,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.O=S(=O)(O)CCS(=O)(=O)O +1783,1975.0,CHEMBL1201155,Small molecule,LOXAPINE SUCCINATE,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1.O=C(O)CCC(=O)O +1784,1964.0,CHEMBL1201156,Small molecule,NORTRIPTYLINE HYDROCHLORIDE,CNCCC=C1c2ccccc2CCc2ccccc21.Cl +1785,2006.0,CHEMBL1201159,Small molecule,FENTANYL HYDROCHLORIDE,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.Cl +1786,1969.0,CHEMBL1201161,Small molecule,MAFENIDE ACETATE,CC(=O)O.NCc1ccc(S(N)(=O)=O)cc1 +1787,1994.0,CHEMBL1201162,Small molecule,DORZOLAMIDE HYDROCHLORIDE,CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl +1788,1984.0,CHEMBL1201163,Small molecule,SUFENTANIL CITRATE,CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O +1789,1982.0,CHEMBL1201165,Small molecule,QUINESTROL,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C +1790,2006.0,CHEMBL1201167,Small molecule,CARVEDILOL PHOSPHATE,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12.O=P(O)(O)O +1791,1959.0,CHEMBL1201168,Small molecule,ISOCARBOXAZID,Cc1cc(C(=O)NNCc2ccccc2)no1 +1792,1980.0,CHEMBL1201170,Small molecule,LITHIUM CITRATE,O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Li+].[Li+].[Li+] +1793,1976.0,CHEMBL1201171,Small molecule,PRAMOXINE HYDROCHLORIDE,CCCCOc1ccc(OCCCN2CCOCC2)cc1.Cl +1794,1969.0,CHEMBL1201173,Small molecule,MEDRYSONE,CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C +1795,2006.0,CHEMBL1201174,Small molecule,SITAGLIPTIN PHOSPHATE,N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.O.O=P(O)(O)O +1796,1985.0,CHEMBL1201177,Small molecule,LEVOBUNOLOL HYDROCHLORIDE,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O.Cl +1797,2007.0,CHEMBL1201178,Small molecule,LISDEXAMFETAMINE DIMESYLATE,CS(=O)(=O)O.CS(=O)(=O)O.C[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN +1798,2007.0,CHEMBL1201179,Small molecule,LAPATINIB DITOSYLATE,CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.O +1799,2007.0,CHEMBL1201180,Small molecule,DICLOFENAC EPOLAMINE,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl.OCCN1CCCC1 +1800,2007.0,CHEMBL1201182,Small molecule,TEMSIROLIMUS,CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)C(C)(CO)CO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C +1801,2007.0,CHEMBL1201187,Small molecule,MARAVIROC,Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 +1802,2007.0,CHEMBL1201189,Small molecule,AMMONIA N 13,[13NH3] +1803,2007.0,CHEMBL1201190,Small molecule,LEVOCETIRIZINE DIHYDROCHLORIDE,Cl.Cl.O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 +1804,2007.0,CHEMBL1201191,Small molecule,LEVOCETIRIZINE,O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 +1805,2007.0,CHEMBL1201192,Small molecule,ARMODAFINIL,NC(=O)C[S@@+]([O-])C(c1ccccc1)c1ccccc1 +1806,1999.0,CHEMBL1201193,Small molecule,LEVOBUPIVACAINE,CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C +1807,1989.0,CHEMBL1201195,Small molecule,CEFMETAZOLE,CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 +1808,2003.0,CHEMBL1201196,Small molecule,SERTACONAZOLE,Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1 +1809,1997.0,CHEMBL1201197,Small molecule,ALATROFLOXACIN,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H]1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]21 +1810,1999.0,CHEMBL1201198,Small molecule,PEMIROLAST,Cc1cccn2c(=O)c(-c3nnn[nH]3)cnc12 +1811,1943.0,CHEMBL1201201,Small molecule,METHAMPHETAMINE,CN[C@@H](C)Cc1ccccc1 +1812,1954.0,CHEMBL1201203,Small molecule,BENZTROPINE,CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2 +1813,1989.0,CHEMBL1201204,Small molecule,CEFPIRAMIDE,Cc1cc(O)c(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)cn1 +1814,1990.0,CHEMBL1201206,Small molecule,PIPECURONIUM,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H](N3CC[N+](C)(C)CC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1 +1815,1965.0,CHEMBL1201207,Small molecule,BETAMETHASONE PHOSPHORIC ACID,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +1816,1982.0,CHEMBL1201208,Small molecule,PHENMETRAZINE,CC1NCCOC1c1ccccc1 +1817,1960.0,CHEMBL1201210,Small molecule,PROPIOMAZINE,CCC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2 +1818,1996.0,CHEMBL1201212,Small molecule,MIDODRINE,COc1ccc(OC)c(C(O)CNC(=O)CN)c1 +1819,1979.0,CHEMBL1201213,Small molecule,ISOETHARINE,CCC(NC(C)C)C(O)c1ccc(O)c(O)c1 +1820,1990.0,CHEMBL1201216,Small molecule,DAPIPRAZOLE,Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1 +1821,1982.0,CHEMBL1201217,Small molecule,DYCLONINE,CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1 +1822,1978.0,CHEMBL1201218,Small molecule,CEFAMANDOLE NAFATE,Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](OC=O)c3ccccc3)[C@H]2SC1 +1823,1984.0,CHEMBL1201219,Small molecule,VECURONIUM,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1 +1824,1954.0,CHEMBL1201220,Small molecule,DIATRIZOIC ACID,CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I +1825,2007.0,CHEMBL1201222,Small molecule,LISDEXAMFETAMINE,C[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN +1826,1987.0,CHEMBL1201224,Small molecule,CEFMENOXIME,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 +1827,1982.0,CHEMBL1201227,Small molecule,CYCRIMINE,OC(CCN1CCCCC1)(c1ccccc1)C1CCCC1 +1828,1959.0,CHEMBL1201229,Small molecule,DEMECARIUM,CN(CCCCCCCCCCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1)C(=O)Oc1cccc([N+](C)(C)C)c1 +1829,1973.0,CHEMBL1201231,Small molecule,PREDNISOLONE PHOSPHORIC ACID,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)(O)O +1830,1957.0,CHEMBL1201232,Small molecule,ISOPROPAMIDE,CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C +1831,1962.0,CHEMBL1201233,Small molecule,METHYLDOPATE,CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1 +1832,1951.0,CHEMBL1201234,Small molecule,MEPHENTERMINE,CNC(C)(C)Cc1ccccc1 +1833,1943.0,CHEMBL1201235,Small molecule,METHYLHOMATROPINE,C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2 +1834,1975.0,CHEMBL1201236,Small molecule,CARBIDOPA,C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O +1835,1985.0,CHEMBL1201237,Small molecule,LEVOBUNOLOL,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O +1836,1989.0,CHEMBL1201242,Small molecule,INDECAINIDE,CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21 +1837,1962.0,CHEMBL1201243,Small molecule,IPODATE,CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)O)c1I +1838,1994.0,CHEMBL1201244,Small molecule,ROCURONIUM,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1 +1839,1954.0,CHEMBL1201245,Small molecule,BROMODIPHENHYDRAMINE,CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1 +1840,1995.0,CHEMBL1201248,Small molecule,CISATRACURIUM,COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC +1841,1974.0,CHEMBL1201250,Small molecule,BENZQUINAMIDE,CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O +1842,1997.0,CHEMBL1201251,Small molecule,ARBUTAMINE,Oc1ccc(CCCCNC[C@H](O)c2ccc(O)c(O)c2)cc1 +1843,1974.0,CHEMBL1201256,Small molecule,TRIMETHOBENZAMIDE,COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC +1844,1982.0,CHEMBL1201260,Small molecule,BETHANIDINE,C/N=C(\NC)NCc1ccccc1 +1845,1969.0,CHEMBL1201261,Small molecule,TYROPANOIC ACID,CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I +1846,1980.0,CHEMBL1201262,Small molecule,DIPIVEFRIN,CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1 +1847,1956.0,CHEMBL1201263,Small molecule,HYDROCORTAMATE,CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +1848,1951.0,CHEMBL1201264,Small molecule,METHANTHELINE,CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21 +1849,1959.0,CHEMBL1201265,Small molecule,METHYLPREDNISOLONE HEMISUCCINATE,C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCC(=O)O)[C@@]2(C)C=CC(=O)C=C12 +1850,1993.0,CHEMBL1201266,Small molecule,LODOXAMIDE,N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1 +1851,1982.0,CHEMBL1201269,Small molecule,CHLORPHENTERMINE,CC(C)(N)Cc1ccc(Cl)cc1 +1852,1967.0,CHEMBL1201270,Small molecule,METHENAMINE,C1N2CN3CN1CN(C2)C3 +1853,1982.0,CHEMBL1201271,Small molecule,BUCLIZINE,CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 +1854,1982.0,CHEMBL1201273,Small molecule,PROTOKYLOL,CC(Cc1ccc2c(c1)OCO2)NCC(O)c1ccc(O)c(O)c1 +1855,2000.0,CHEMBL1201274,Small molecule,LEVOBETAXOLOL,CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1 +1856,1981.0,CHEMBL1201275,Small molecule,ISOSULFAN BLUE,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)O)cc1 +1857,1959.0,CHEMBL1201281,Small molecule,CHLORAMPHENICOL SUCCINIC ACID,O=C(O)CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1 +1858,2004.0,CHEMBL1201284,Small molecule,CINACALCET,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 +1859,1982.0,CHEMBL1201286,Small molecule,OXYPHENONIUM,CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 +1860,1963.0,CHEMBL1201287,Small molecule,DEXBROMPHENIRAMINE,CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1 +1861,1974.0,CHEMBL1201288,Small molecule,DANTROLENE,O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1 +1862,1986.0,CHEMBL1201289,Small molecule,CLINDAMYCIN PALMITATE,CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC +1863,1985.0,CHEMBL1201291,Small molecule,IOXAGLIC ACID,CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I +1864,2004.0,CHEMBL1201293,Small molecule,ACAMPROSATE,CC(=O)NCCCS(=O)(=O)O +1865,1960.0,CHEMBL1201294,Small molecule,DIPHENOXYLATE,CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1 +1866,1984.0,CHEMBL1201295,Small molecule,BITOLTEROL,Cc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1 +1867,1962.0,CHEMBL1201300,Small molecule,IOTHALAMIC ACID,CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I +1868,1959.0,CHEMBL1201302,Small molecule,DEXAMETHASONE PHOSPHORIC ACID,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +1869,1982.0,CHEMBL1201303,Small molecule,PYRVINIUM,Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1 +1870,1959.0,CHEMBL1201304,Small molecule,INDOCYANINE GREEN,CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21 +1871,1987.0,CHEMBL1201308,Small molecule,IOFETAMINE,CC(C)NC(C)Cc1ccc(I)cc1 +1872,1982.0,CHEMBL1201313,Small molecule,CHLOPHEDIANOL,CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl +1873,2001.0,CHEMBL1201314,Small molecule,VALGANCICLOVIR,CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21 +1874,1982.0,CHEMBL1201317,Small molecule,TRICLOFOS,O=P(O)(O)OCC(Cl)(Cl)Cl +1875,1954.0,CHEMBL1201319,Small molecule,METARAMINOL,C[C@H](N)[C@H](O)c1cccc(O)c1 +1876,2001.0,CHEMBL1201320,Small molecule,ESOMEPRAZOLE,COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1 +1877,1978.0,CHEMBL1201321,Small molecule,DIFENOXIN,N#CC(CCN1CCC(C(=O)O)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1 +1878,1982.0,CHEMBL1201323,Small molecule,BETAZOLE,NCCc1cc[nH]n1 +1879,1982.0,CHEMBL1201325,Small molecule,HEXOCYCLIUM,C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1 +1880,1982.0,CHEMBL1201328,Small molecule,CARPHENAZINE,CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2 +1881,1982.0,CHEMBL1201329,Small molecule,TRIMETHAPHAN,O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1 +1882,1961.0,CHEMBL1201335,Small molecule,GLYCOPYRRONIUM,C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1 +1883,1996.0,CHEMBL1201336,Small molecule,FOSPHENYTOIN,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O +1884,1974.0,CHEMBL1201338,Small molecule,CYCLOPENTOLATE,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 +1885,1982.0,CHEMBL1201340,Small molecule,DIPHEMANIL,C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1 +1886,1960.0,CHEMBL1201341,Small molecule,ECHOTHIOPHATE,CCOP(=O)(OCC)SCC[N+](C)(C)C +1887,1982.0,CHEMBL1201342,Small molecule,METHIXENE,CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1 +1888,1946.0,CHEMBL1201345,Small molecule,TETRADECYL SULFURIC ACID,CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)O +1889,2000.0,CHEMBL1201346,Small molecule,BALSALAZIDE,O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1 +1890,1982.0,CHEMBL1201347,Small molecule,ANILERIDINE,CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1 +1891,1982.0,CHEMBL1201349,Small molecule,HEXAFLUORENIUM,C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21 +1892,1999.0,CHEMBL1201352,Small molecule,RAPACURONIUM,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1 +1893,1981.0,CHEMBL1201353,Small molecule,DEXCHLORPHENIRAMINE,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 +1894,1954.0,CHEMBL1201354,Small molecule,TRIDIHEXETHYL,CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1 +1895,1946.0,CHEMBL1201356,Small molecule,METHYLERGONOVINE,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 +1896,2008.0,CHEMBL1201728,Small molecule,DESVENLAFAXINE SUCCINATE,CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.O=C(O)CCC(=O)O +1897,2009.0,CHEMBL1201729,Small molecule,DRONEDARONE HYDROCHLORIDE,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1.Cl +1898,2007.0,CHEMBL1201731,Small molecule,NEBIVOLOL HYDROCHLORIDE,Cl.OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1 +1899,2009.0,CHEMBL1201733,Small molecule,PAZOPANIB HYDROCHLORIDE,Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O.Cl +1900,2008.0,CHEMBL1201734,Small molecule,BENDAMUSTINE HYDROCHLORIDE,Cl.Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21 +1901,2008.0,CHEMBL1201735,Small molecule,BUPROPION HYDROBROMIDE,Br.CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1 +1902,2007.0,CHEMBL1201740,Small molecule,NILOTINIB HYDROCHLORIDE MONOHYDRATE,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.Cl.O +1903,2009.0,CHEMBL1201743,Small molecule,SAXAGLIPTIN HYDROCHLORIDE,Cl.N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2 +1904,2008.0,CHEMBL1201745,Small molecule,CHOLINE FENOFIBRATE,CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)[O-].C[N+](C)(C)CCO +1905,2009.0,CHEMBL1201746,Small molecule,PRALATREXATE,C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 +1906,2010.0,CHEMBL1201747,Small molecule,ALCAFTADINE,CN1CCC(=C2c3ccccc3CCn3c(C=O)cnc32)CC1 +1907,2010.0,CHEMBL1201748,Small molecule,CABAZITAXEL,CO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C +1908,2008.0,CHEMBL1201749,Small molecule,DIFLUPREDNATE,CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +1909,2007.0,CHEMBL1201752,Small molecule,IXABEPILONE,C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1 +1910,2009.0,CHEMBL1201753,Small molecule,PITAVASTATIN,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 +1911,2008.0,CHEMBL1201754,Small molecule,RUFINAMIDE,NC(=O)c1cn(Cc2c(F)cccc2F)nn1 +1912,2009.0,CHEMBL1201758,Small molecule,BEPOTASTINE,O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1 +1913,2009.0,CHEMBL1201759,Small molecule,BEPOTASTINE BESYLATE,O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1.O=S(=O)(O)c1ccccc1 +1914,2009.0,CHEMBL1201760,Small molecule,BESIFLOXACIN,N[C@@H]1CCCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 +1915,2009.0,CHEMBL1201761,Small molecule,BESIFLOXACIN HYDROCHLORIDE,Cl.N[C@@H]1CCCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 +1916,2008.0,CHEMBL1201764,Small molecule,FESOTERODINE,CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1 +1917,2008.0,CHEMBL1201765,Small molecule,FESOTERODINE FUMARATE,CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1.O=C(O)/C=C/C(=O)O +1918,2008.0,CHEMBL1201766,Small molecule,FOSPROPOFOL,CC(C)c1cccc(C(C)C)c1OCOP(=O)(O)O +1919,2008.0,CHEMBL1201770,Small molecule,METHYLNALTREXONE BROMIDE,C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.[Br-] +1920,2009.0,CHEMBL1201772,Small molecule,PRASUGREL,CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2 +1921,2009.0,CHEMBL1201773,Small molecule,PRASUGREL HYDROCHLORIDE,CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2.Cl +1922,2007.0,CHEMBL1201774,Small molecule,SAPROPTERIN,C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1 +1923,2007.0,CHEMBL1201775,Small molecule,SAPROPTERIN DIHYDROCHLORIDE,C[C@H](O)[C@H](O)[C@H]1CNc2[nH]c(N)nc(=O)c2N1.Cl.Cl +1924,2008.0,CHEMBL1201776,Small molecule,TAPENTADOL,CC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C +1925,2008.0,CHEMBL1201777,Small molecule,TAPENTADOL HYDROCHLORIDE,CC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C.Cl +1926,2010.0,CHEMBL1201780,Small molecule,CARGLUMIC ACID,NC(=O)N[C@@H](CCC(=O)O)C(=O)O +1927,2008.0,CHEMBL1201782,Small molecule,FOSAPREPITANT DIMEGLUMINE,CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.C[C@@H](O[C@H]1OCCN(Cc2nn(P(=O)(O)O)c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +1928,2010.0,CHEMBL1201784,Small molecule,HEXAMINOLEVULINATE,CCCCCCOC(=O)CCC(=O)CN +1929,2010.0,CHEMBL1201785,Small molecule,HEXAMINOLEVULINATE HYDROCHLORIDE,CCCCCCOC(=O)CCC(=O)CN.Cl +1930,1982.0,CHEMBL1201786,Small molecule,LAPYRIUM,CCCCCCCCCCCC(=O)OCCNC(=O)C[n+]1ccccc1 +1931,1982.0,CHEMBL1201787,Small molecule,LAPYRIUM CHLORIDE,CCCCCCCCCCCC(=O)OCCNC(=O)C[n+]1ccccc1.[Cl-] +1932,1985.0,CHEMBL1201794,Small molecule,RIBOFLAVIN 5'-PHOSPHATE,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C +1933,2007.0,CHEMBL1201798,Small molecule,SEVELAMER,C=CCN.ClCC1CO1 +1934,2007.0,CHEMBL1201799,Small molecule,SEVELAMER CARBONATE,C=CCN.ClCC1CO1.O=C(O)O +1935,2009.0,CHEMBL1201863,Small molecule,DEXLANSOPRAZOLE,Cc1c(OCC(F)(F)F)ccnc1C[S@@+]([O-])c1nc2ccccc2[nH]1 +1936,2010.0,CHEMBL1201864,Small molecule,DIENOGEST,C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N +1937,2017.0,CHEMBL1201891,Small molecule,DEFLAZACORT,CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C +1938,1990.0,CHEMBL1204165,Small molecule,DILEVALOL HYDROCHLORIDE,C[C@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1.Cl +1939,2018.0,CHEMBL1208155,Small molecule,ELAGOLIX,COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F +1940,1971.0,CHEMBL1208422,Small molecule,ROSE BENGAL FREE ACID,O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12 +1941,1992.0,CHEMBL1208642,Small molecule,THIOSULFURIC ACID,O=S(O)(O)=S +1942,1982.0,CHEMBL1208646,Small molecule,THEOPHYLLINE GLYCINATE,Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCC(=O)O +1943,2013.0,CHEMBL1213165,Small molecule,DOLUTEGRAVIR SODIUM,C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N12.[Na+] +1944,2014.0,CHEMBL1213250,Small molecule,CEFTOLOZANE SULFATE,Cn1c(N)c(NC(=O)NCCN)c[n+]1CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3nsc(N)n3)[C@H]2SC1.O=S(=O)(O)O +1945,1972.0,CHEMBL1213252,Small molecule,CLORAZEPIC ACID,O=C(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O +1946,1957.0,CHEMBL1213351,Small molecule,PROPOXYPHENE,CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C +1947,2012.0,CHEMBL1214124,Small molecule,PERAMPANEL,N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O +1948,2013.0,CHEMBL1229211,Small molecule,DOLUTEGRAVIR,C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12 +1949,2011.0,CHEMBL1229517,Small molecule,VEMURAFENIB,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F +1950,2021.0,CHEMBL1230314,Small molecule,ESTETROL,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2O +1951,2010.0,CHEMBL1231574,Small molecule,LEVOMEFOLIC ACID,CN1c2c([nH]c(N)nc2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 +1952,2010.0,CHEMBL1231723,Small molecule,POLIDOCANOL,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO +1953,2015.0,CHEMBL1234886,Small molecule,OXYGEN,O=O +1954,1982.0,CHEMBL1236802,Small molecule,XENON,[Xe] +1955,2010.0,CHEMBL1237021,Small molecule,LURASIDONE,O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1 +1956,1995.0,CHEMBL1237044,Small molecule,TRAMADOL,COc1cccc(C2(O)CCCCC2CN(C)C)c1 +1957,1970.0,CHEMBL1237054,Small molecule,PLICAMYCIN,CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@@H]2C[C@@H](O)[C@@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@H](O)[C@@H](C)O1 +1958,1984.0,CHEMBL1237055,Small molecule,HYDROMORPHONE HYDROCHLORIDE,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5.Cl +1959,2009.0,CHEMBL1237061,Small molecule,PITAVASTATIN CALCIUM,O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Ca+2] +1960,1995.0,CHEMBL1237065,Small molecule,TRAMADOL HYDROCHLORIDE,COc1cccc(C2(O)CCCCC2CN(C)C)c1.Cl +1961,2005.0,CHEMBL1237070,Small molecule,MICAFUNGIN SODIUM,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)[O-])c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1.[Na+] +1962,1995.0,CHEMBL1237072,Small molecule,DIRITHROMYCIN,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O +1963,1993.0,CHEMBL1237080,Small molecule,GRANISETRON HYDROCHLORIDE,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2.Cl +1964,1956.0,CHEMBL1237082,Small molecule,MECAMYLAMINE HYDROCHLORIDE,CNC1(C)C2CCC(C2)C1(C)C.Cl +1965,1991.0,CHEMBL1237099,Small molecule,DOXACURIUM CHLORIDE,COc1cc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.[Cl-].[Cl-] +1966,1993.0,CHEMBL1237102,Small molecule,LEVOCABASTINE HYDROCHLORIDE,C[C@@H]1CN([C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1.Cl +1967,1957.0,CHEMBL1237104,Small molecule,PROPOXYPHENE HYDROCHLORIDE,CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C.Cl +1968,1979.0,CHEMBL1237105,Small molecule,CARBOPROST TROMETHAMINE,CCCCC[C@](C)(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O.NC(CO)(CO)CO +1969,2002.0,CHEMBL1237119,Small molecule,TREPROSTINIL,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +1970,1979.0,CHEMBL1237122,Small molecule,CARBOPROST,CCCCC[C@](C)(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +1971,1991.0,CHEMBL1237123,Small molecule,DOXACURIUM,COc1cc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC +1972,2008.0,CHEMBL1237132,Small molecule,CLEVIDIPINE,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl +1973,1980.0,CHEMBL1237135,Small molecule,MAPROTILINE HYDROCHLORIDE,CNCCCC12CCC(c3ccccc31)c1ccccc12.Cl +1974,2017.0,CHEMBL1241951,Small molecule,LETERMOVIR,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 +1975,1982.0,CHEMBL1254682,Small molecule,LEVALLORPHAN,C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13 +1976,2016.0,CHEMBL1255654,Small molecule,TETRACAINE HYDROCHLORIDE,CCCCNc1ccc(C(=O)OCCN(C)C)cc1.Cl +1977,2011.0,CHEMBL1255800,Small molecule,FIDAXOMICIN,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C +1978,2012.0,CHEMBL1256137,Small molecule,CYSTEAMINE HYDROCHLORIDE,Cl.NCCS +1979,2011.0,CHEMBL1256391,Small molecule,PIRFENIDONE,Cc1ccc(=O)n(-c2ccccc2)c1 +1980,2001.0,CHEMBL1256786,Small molecule,FORMOTEROL,COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1 +1981,1984.0,CHEMBL1256818,Small molecule,DEXTROMETHORPHAN HYDROBROMIDE,Br.COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3.O +1982,1984.0,CHEMBL1256842,Small molecule,NOMIFENSINE MALEATE,CN1Cc2c(N)cccc2C(c2ccccc2)C1.O=C(O)/C=C\C(=O)O +1983,1965.0,CHEMBL1256958,Small molecule,EPINEPHRINE BITARTRATE,CNC[C@H](O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O +1984,1959.0,CHEMBL1257040,Small molecule,TRIFLUOPERAZINE HYDROCHLORIDE,CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl.Cl +1985,2018.0,CHEMBL1257073,Small molecule,TECOVIRIMAT,O=C(NN1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]2C1=O)c1ccc(C(F)(F)F)cc1 +1986,2013.0,CHEMBL1259059,Small molecule,SOFOSBUVIR,CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1 +1987,2015.0,CHEMBL1269025,Small molecule,EDOXABAN,CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1 +1988,2000.0,CHEMBL1276308,Small molecule,MIFEPRISTONE,CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C +1989,2019.0,CHEMBL1287853,Small molecule,FEDRATINIB,Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1 +1990,2021.0,CHEMBL1289494,Small molecule,TIVOZANIB,COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC +1991,2015.0,CHEMBL1289601,Small molecule,LENVATINIB,COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O +1992,2012.0,CHEMBL1289926,Small molecule,AXITINIB,CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1 +1993,1956.0,CHEMBL1314751,Small molecule,PROCHLORPERAZINE MALEATE,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O +1994,1974.0,CHEMBL1315867,Small molecule,TERBUTALINE SULFATE,CC(C)(C)NCC(O)c1cc(O)cc(O)c1.CC(C)(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(O)O +1995,1982.0,CHEMBL1318287,Small molecule,PENTOLINIUM TARTRATE,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1.O=C([O-])[C@H](O)[C@@H](O)C(=O)O.O=C([O-])[C@H](O)[C@@H](O)C(=O)O +1996,1974.0,CHEMBL1334033,Small molecule,PERHEXILINE MALEATE,C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1.O=C(O)/C=C\C(=O)O +1997,1953.0,CHEMBL1354199,Small molecule,METHSCOPOLAMINE BROMIDE,C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-] +1998,1982.0,CHEMBL1357648,Small molecule,AMODIAQUINE HYDROCHLORIDE,CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O.Cl.Cl.O.O +1999,1959.0,CHEMBL1364144,Small molecule,METHYLPREDNISOLONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +2000,1991.0,CHEMBL1367605,Small molecule,RITODRINE HYDROCHLORIDE,CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1.Cl +2001,1940.0,CHEMBL1370561,Small molecule,AMINOPHYLLINE,Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCCN +2002,1958.0,CHEMBL1374379,Small molecule,BENZONATATE,CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1 +2003,2001.0,CHEMBL1375743,Small molecule,ZIPRASIDONE HYDROCHLORIDE,Cl.O.O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1 +2004,1973.0,CHEMBL1382627,Small molecule,"SULFADIAZINE, SILVER",Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1.[Ag+] +2005,1981.0,CHEMBL1398126,Small molecule,AMILORIDE HYDROCHLORIDE,Cl.N=C(N)NC(=O)c1nc(Cl)c(N)nc1N.O.O +2006,1987.0,CHEMBL1417019,Small molecule,MITOXANTRONE HYDROCHLORIDE,Cl.Cl.O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21 +2007,1950.0,CHEMBL1434513,Small molecule,NOREPINEPHRINE BITARTRATE,NC[C@H](O)c1ccc(O)c(O)c1.O.O=C(O)C(O)C(O)C(=O)O +2008,1982.0,CHEMBL1441059,Small molecule,ALBUTEROL SULFATE,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.O=S(=O)(O)O +2009,1959.0,CHEMBL1448187,Small molecule,FLUPHENAZINE HYDROCHLORIDE,Cl.Cl.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 +2010,1997.0,CHEMBL1452696,Small molecule,FEPRAZONE,CC(C)=CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O +2011,1992.0,CHEMBL1472989,Small molecule,BISOPROLOL FUMARATE,CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.O=C(O)/C=C/C(=O)O +2012,1961.0,CHEMBL1474889,Small molecule,CLOBUTINOL,CC(CN(C)C)C(C)(O)Cc1ccc(Cl)cc1 +2013,2002.0,CHEMBL1516474,Small molecule,TEGASEROD MALEATE,CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12.O=C(O)/C=C\C(=O)O +2014,2016.0,CHEMBL1523964,Small molecule,EPHEDRINE SULFATE,CN[C@@H](C)[C@H](O)c1ccccc1.CN[C@@H](C)[C@H](O)c1ccccc1.O=S(=O)(O)O +2015,1973.0,CHEMBL1530428,Small molecule,DEXAMETHASONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +2016,1997.0,CHEMBL1534525,Small molecule,MIBEFRADIL DIHYDROCHLORIDE,COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C.Cl.Cl +2017,1980.0,CHEMBL1562610,Small molecule,MECLOFENAMATE SODIUM,Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl.O.[Na+] +2018,2003.0,CHEMBL1567328,Small molecule,OMEPRAZOLE MAGNESIUM,COc1ccc2[n-]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[n-]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.[Mg+2] +2019,1973.0,CHEMBL1568057,Small molecule,METAPROTERENOL SULFATE,CC(C)NCC(O)c1cc(O)cc(O)c1.CC(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(O)O +2020,1965.0,CHEMBL1568276,Small molecule,NAFCILLIN SODIUM,CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+] +2021,2022.0,CHEMBL1568698,Small molecule,GANAXOLONE,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C +2022,1962.0,CHEMBL1593906,Small molecule,LEVOPROPOXYPHENE NAPSYLATE,CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C.O=S(=O)(O)c1ccc2ccccc2c1 +2023,1995.0,CHEMBL1607273,Small molecule,CETIRIZINE HYDROCHLORIDE,Cl.Cl.O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 +2024,1964.0,CHEMBL1607480,Small molecule,OXYTETRACYCLINE HYDROCHLORIDE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.Cl +2025,2020.0,CHEMBL1614701,Small molecule,SELUMETINIB,Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21 +2026,2010.0,CHEMBL1615369,Small molecule,DABIGATRAN ETEXILATE MESYLATE,CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.CS(=O)(=O)O +2027,2010.0,CHEMBL1615371,Small molecule,LEVOMEFOLATE CALCIUM,CN1c2c([nH]c(N)nc2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1.[Ca+2] +2028,2010.0,CHEMBL1615372,Small molecule,LURASIDONE HYDROCHLORIDE,Cl.O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1 +2029,2011.0,CHEMBL1615374,Small molecule,VILAZODONE HYDROCHLORIDE,Cl.N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1 +2030,1993.0,CHEMBL1615438,Small molecule,LEVOCABASTINE,C[C@@H]1CN([C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1 +2031,1976.0,CHEMBL1615439,Small molecule,PHENDIMETRAZINE,C[C@H]1[C@H](c2ccccc2)OCCN1C +2032,2018.0,CHEMBL1615779,Small molecule,IOBENGUANE I 131,N=C(N)NCc1cccc([131I])c1 +2033,1986.0,CHEMBL1621597,Small molecule,IPRATROPIUM,CC(C)[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2 +2034,1982.0,CHEMBL1626570,Small molecule,HEXOCYCLIUM METHYLSULFATE,COS(=O)(=O)[O-].C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1 +2035,2020.0,CHEMBL1627367,Small molecule,FLUOROESTRADIOL,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](F)[C@@H]2O +2036,1969.0,CHEMBL1628227,Small molecule,DOXEPIN,CN(C)CCC=C1c2ccccc2COc2ccccc21 +2037,1976.0,CHEMBL1628233,Small molecule,FLUORESCEIN SODIUM,O=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc([O-])ccc12.[Na+].[Na+] +2038,1969.0,CHEMBL1628234,Small molecule,DOXEPIN HYDROCHLORIDE,CN(C)CCC=C1c2ccccc2COc2ccccc21.Cl +2039,1948.0,CHEMBL1628385,Small molecule,PROCAINE BENZYLPENICILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CCN(CC)CCOC(=O)c1ccc(N)cc1 +2040,2011.0,CHEMBL1628502,Small molecule,GABAPENTIN ENACARBIL,CC(OC(=O)NCC1(CC(=O)O)CCCCC1)OC(=O)C(C)C +2041,2011.0,CHEMBL1628504,Small molecule,RILPIVIRINE HYDROCHLORIDE,Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.Cl +2042,2021.0,CHEMBL1631694,Small molecule,FEXINIDAZOLE,CSc1ccc(OCc2ncc([N+](=O)[O-])n2C)cc1 +2043,1976.0,CHEMBL1644695,Small molecule,SODIUM IODIDE,[I-].[Na+] +2044,2018.0,CHEMBL1650559,Small molecule,PLAZOMICIN,CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNCCO)=CC[C@H]3N)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN)OC[C@]1(C)O +2045,1986.0,CHEMBL1650619,Small molecule,PYRITHIONE,On1ccccc1=S +2046,1982.0,CHEMBL1651906,Small molecule,STREPTOZOCIN,CN(N=O)C(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O +2047,2010.0,CHEMBL1683544,Small molecule,ERIBULIN MESYLATE,C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C.CS(=O)(=O)O +2048,2010.0,CHEMBL1683590,Small molecule,ERIBULIN,C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C +2049,2015.0,CHEMBL1689063,Small molecule,AVIBACTAM,NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O +2050,2018.0,CHEMBL1689772,Small molecule,OMADACYCLINE,CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O +2051,1981.0,CHEMBL1697708,Small molecule,MEZLOCILLIN SODIUM,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+] +2052,2012.0,CHEMBL1697768,Small molecule,SODIUM PICOSULFATE,O=S(=O)([O-])Oc1ccc(C(c2ccc(OS(=O)(=O)[O-])cc2)c2ccccn2)cc1.[Na+].[Na+] +2053,1998.0,CHEMBL1722209,Small molecule,TOLTERODINE TARTRATE,Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1.O=C(O)C(O)C(O)C(=O)O +2054,1961.0,CHEMBL1723241,Small molecule,SULFACETAMIDE SODIUM,CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1.O.[Na+] +2055,2015.0,CHEMBL1738797,Small molecule,ALECTINIB,CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O +2056,1962.0,CHEMBL1738990,Small molecule,LEVOPROPOXYPHENE,CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C +2057,2012.0,CHEMBL1741134,Small molecule,PICOSULFURIC ACID,O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1 +2058,2003.0,CHEMBL1744447,Small molecule,ROSUVASTATIN CALCIUM,CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2] +2059,2017.0,CHEMBL1770248,Small molecule,ERTUGLIFLOZIN,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +2060,2012.0,CHEMBL1774461,Small molecule,FLORBETAPIR F 18,CNc1ccc(/C=C/c2ccc(OCCOCCOCC[18F])nc2)cc1 +2061,2018.0,CHEMBL1788132,Small molecule,LOFEXIDINE HYDROCHLORIDE,CC(Oc1c(Cl)cccc1Cl)C1=NCCN1.Cl +2062,2011.0,CHEMBL1789842,Small molecule,INDACATEROL MALEATE,CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2.O=C(O)/C=C\C(=O)O +2063,2011.0,CHEMBL1789941,Small molecule,RUXOLITINIB,N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1 +2064,1983.0,CHEMBL1790041,Small molecule,RANITIDINE,CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1 +2065,2011.0,CHEMBL1795071,Small molecule,RUXOLITINIB PHOSPHATE,N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O +2066,2015.0,CHEMBL1796997,Small molecule,HELIUM,[He] +2067,2020.0,CHEMBL1800159,Small molecule,RELUGOLIX,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +2068,2021.0,CHEMBL1834657,Small molecule,INFIGRATINIB PHOSPHATE,CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1.O=P(O)(O)O +2069,2021.0,CHEMBL1852688,Small molecule,INFIGRATINIB,CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1 +2070,2010.0,CHEMBL1863513,Small molecule,INGENOL MEBUTATE,C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +2071,2013.0,CHEMBL1873475,Small molecule,IBRUTINIB,C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 +2072,1980.0,CHEMBL1874750,Small molecule,CINEPAZIDE,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC +2073,2004.0,CHEMBL1888176,Small molecule,TROSPIUM,O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 +2074,1996.0,CHEMBL1889140,Small molecule,ROPIVACAINE HYDROCHLORIDE,CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C.Cl +2075,2004.0,CHEMBL1900528,Small molecule,TIOTROPIUM,C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12 +2076,1992.0,CHEMBL1908307,Small molecule,FLOSEQUINAN,Cn1cc([S+](C)[O-])c(=O)c2ccc(F)cc21 +2077,1986.0,CHEMBL1908359,Small molecule,SODIUM MONOFLUOROPHOSPHATE,O=P([O-])([O-])F.[Na+].[Na+] +2078,2009.0,CHEMBL1908360,Small molecule,EVEROLIMUS,CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C +2079,2008.0,CHEMBL1908361,Small molecule,LEVOLEUCOVORIN CALCIUM,Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O.[Ca+2] +2080,2014.0,CHEMBL1908370,Small molecule,FINAFLOXACIN,N#Cc1c(N2C[C@@H]3NCCO[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 +2081,1982.0,CHEMBL1908377,Small molecule,PYRVINIUM PAMOATE,Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.O=C([O-])c1cc2ccccc2c(Cc2c(O)c(C(=O)[O-])cc3ccccc23)c1O +2082,2008.0,CHEMBL1908841,Small molecule,LEVOLEUCOVORIN,Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O +2083,2014.0,CHEMBL1908906,Small molecule,FLORBETABEN,CNc1ccc(/C=C/c2ccc(OCCOCCOCCF)cc2)cc1 +2084,2016.0,CHEMBL1908917,Small molecule,FLUCICLOVINE,N[C@]1(C(=O)O)C[C@@H](F)C1 +2085,2012.0,CHEMBL1908919,Small molecule,FLORBETAPIR,CNc1ccc(/C=C/c2ccc(OCCOCCOCCF)nc2)cc1 +2086,2011.0,CHEMBL1945778,Small molecule,IOFLUPANE,COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2CCCF +2087,2012.0,CHEMBL1946170,Small molecule,REGORAFENIB,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +2088,2006.0,CHEMBL1951071,Small molecule,ARFORMOTEROL TARTRATE,COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1.O=C(O)C(O)C(O)C(=O)O +2089,2018.0,CHEMBL1951095,Small molecule,ERAVACYCLINE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)CN5CCCC5)cc(F)c4C[C@H]3C[C@@H]12 +2090,2011.0,CHEMBL1963681,Small molecule,AVANAFIL,COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl +2091,2012.0,CHEMBL1963683,Small molecule,TAFLUPROST,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(F)(F)COc2ccccc2)[C@H](O)C[C@@H]1O +2092,2019.0,CHEMBL1983268,Small molecule,ENTRECTINIB,CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1 +2093,2018.0,CHEMBL1983350,Small molecule,STIRIPENTOL,CC(C)(C)C(O)/C=C/c1ccc2c(c1)OCO2 +2094,2021.0,CHEMBL2005186,Small molecule,BELUMOSUDIL,CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1 +2095,2019.0,CHEMBL2009089,Small molecule,SELENIOUS ACID,O=[Se](O)O +2096,2012.0,CHEMBL2010601,Small molecule,IVACAFTOR,CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O +2097,2008.0,CHEMBL2021422,Small molecule,FOSPROPOFOL DISODIUM,CC(C)c1cccc(C(C)C)c1OCOP(=O)([O-])[O-].[Na+].[Na+] +2098,1981.0,CHEMBL2021423,Small molecule,MAGNESIUM SULFATE ANHYDROUS,O=S(=O)([O-])[O-].[Mg+2] +2099,2010.0,CHEMBL2021424,Small molecule,POTASSIUM SULFATE,O=S(=O)([O-])[O-].[K+].[K+] +2100,1959.0,CHEMBL2021430,Small molecule,DEXAMETHASONE SODIUM PHOSPHATE,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+] +2101,1953.0,CHEMBL2023895,Small molecule,HYDROXYSTILBAMIDINE ISETHIONATE,N=C(N)c1ccc(/C=C/c2ccc(C(=N)N)cc2O)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO +2102,2015.0,CHEMBL2023898,Small molecule,DACLATASVIR,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C +2103,2015.0,CHEMBL2024517,Small molecule,CARIPRAZINE HYDROCHLORIDE,CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1.Cl +2104,2015.0,CHEMBL2028019,Small molecule,CARIPRAZINE,CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1 +2105,2011.0,CHEMBL2028661,Small molecule,AZILSARTAN MEDOXOMIL,CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 +2106,2013.0,CHEMBL2028663,Small molecule,DABRAFENIB,CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1 +2107,2022.0,CHEMBL2035187,Small molecule,PACRITINIB,C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2 +2108,2006.0,CHEMBL2040682,Small molecule,CICLESONIDE,CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C +2109,2013.0,CHEMBL2042122,Small molecule,FLUTEMETAMOL F 18,CNc1ccc(-c2nc3ccc(O)cc3s2)cc1[18F] +2110,2018.0,CHEMBL2043437,Small molecule,GLASDEGIB,CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1 +2111,2016.0,CHEMBL2048028,Small molecule,LIFITEGRAST,CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1 +2112,2011.0,CHEMBL2048484,Small molecule,CANAGLIFLOZIN,Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1 +2113,1976.0,CHEMBL2062163,Small molecule,PHENDIMETRAZINE TARTRATE,C[C@H]1[C@H](c2ccccc2)OCCN1C.O=C(O)C(O)C(O)C(=O)O +2114,1996.0,CHEMBL2062257,Small molecule,BRIMONIDINE TARTRATE,Brc1c(NC2=NCCN2)ccc2nccnc12.O=C(O)C(O)C(O)C(=O)O +2115,2006.0,CHEMBL2062259,Small molecule,VARENICLINE TARTRATE,O=C(O)C(O)C(O)C(=O)O.c1cnc2cc3c(cc2n1)C1CNCC3C1 +2116,1954.0,CHEMBL2062262,Small molecule,METARAMINOL BITARTRATE,C[C@H](N)[C@H](O)c1cccc(O)c1.O=C(O)C(O)C(O)C(=O)O +2117,1994.0,CHEMBL2062263,Small molecule,CYSTEAMINE BITARTRATE,NCCS.O=C(O)C(O)C(O)C(=O)O +2118,1973.0,CHEMBL2062264,Small molecule,PHENYLEPHRINE BITARTRATE,CNC[C@H](O)c1cccc(O)c1.O=C(O)C(O)C(O)C(=O)O +2119,1983.0,CHEMBL2062266,Small molecule,DIHYDROCODEINE BITARTRATE,COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341.O=C(O)C(O)C(O)C(=O)O +2120,1982.0,CHEMBL2062276,Small molecule,LEVALLORPHAN TARTRATE,C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.O=C(O)C(O)C(O)C(=O)O +2121,1978.0,CHEMBL2062335,Small molecule,METOPROLOL TARTRATE,COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)C(O)C(O)C(=O)O +2122,2016.0,CHEMBL2063090,Small molecule,GRAZOPREVIR,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1 +2123,2022.0,CHEMBL2064032,Small molecule,VONOPRAZAN FUMARATE,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1.O=C(O)/C=C/C(=O)O +2124,2004.0,CHEMBL2068724,Small molecule,ACAMPROSATE CALCIUM,CC(=O)NCCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)[O-].[Ca+2] +2125,2022.0,CHEMBL2079130,Small molecule,VONOPRAZAN,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1 +2126,1962.0,CHEMBL2079587,Small molecule,STANOZOLOL,C[C@]12Cc3c[nH]nc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O +2127,2012.0,CHEMBL2095207,Small molecule,CHOLINE C-11,C[N+](C)([11CH3])CCO.[Cl-] +2128,2012.0,CHEMBL2095208,Small molecule,COBICISTAT,CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 +2129,2012.0,CHEMBL2095209,Small molecule,ICOSAPENT ETHYL,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC +2130,2012.0,CHEMBL2095211,Small molecule,LORCASERIN HYDROCHLORIDE,C[C@H]1CNCCc2ccc(Cl)cc21.Cl +2131,2012.0,CHEMBL2095212,Small molecule,MIRABEGRON,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1 +2132,1972.0,CHEMBL2096631,Small molecule,CLORAZEPATE DIPOTASSIUM,O=C([O-])C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O.[K+].[K+].[OH-] +2133,1983.0,CHEMBL2096633,Small molecule,MAGNESIUM TRISILICATE,O=[Si]([O-])O[Si]([O-])([O-])O[Si](=O)[O-].[Mg+2].[Mg+2] +2134,1997.0,CHEMBL2096635,Small molecule,UREA C 14,N[14C](N)=O +2135,2000.0,CHEMBL2096637,Small molecule,PYRETHRINS,C=C/C=C\CC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](/C=C(\C)C(=O)OC)C2(C)C)CC1=O.C=C/C=C\CC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O +2136,1984.0,CHEMBL2096642,Small molecule,INAMRINONE LACTATE,CC(O)C(=O)O.Nc1cc(-c2ccncc2)c[nH]c1=O +2137,1950.0,CHEMBL2096646,Small molecule,AMINOSALICYLATE SODIUM,Nc1ccc(C(=O)[O-])c(O)c1.O.O.[Na+] +2138,1996.0,CHEMBL2096648,Small molecule,UREA C 13,N[13C](N)=O +2139,1992.0,CHEMBL2096650,Small molecule,SODIUM THIOSULFATE,O.O.O.O.O.O=S([O-])([O-])=S.[Na+].[Na+] +2140,1976.0,CHEMBL2103736,Small molecule,FENOPROFEN CALCIUM,CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1.CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1.O.O.[Ca+2] +2141,1980.0,CHEMBL2103738,Small molecule,LITHIUM CITRATE,O.O.O.O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Li+].[Li+].[Li+] +2142,1997.0,CHEMBL2103739,Small molecule,EMEDASTINE DIFUMARATE,CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O +2143,2000.0,CHEMBL2103741,Small molecule,LEVOTHYROXINE SODIUM,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-].O.[Na+] +2144,2012.0,CHEMBL2103743,Small molecule,TOFACITINIB CITRATE,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O +2145,1984.0,CHEMBL2103744,Small molecule,MORPHINE SULFATE,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.O.O.O.O.O.O=S(=O)(O)O +2146,2011.0,CHEMBL2103795,Small molecule,AZILSARTAN KAMEDOXOMIL,CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[n-]2)cc1.[K+] +2147,2014.0,CHEMBL2103802,Small molecule,DAPAGLIFLOZIN PROPYLENE GLYCOL,CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.C[C@H](O)CO.O +2148,2014.0,CHEMBL2103822,Small molecule,TASIMELTEON,CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1CCO2 +2149,2014.0,CHEMBL2103827,Small molecule,DROXIDOPA,N[C@H](C(=O)O)[C@H](O)c1ccc(O)c(O)c1 +2150,2018.0,CHEMBL2103830,Small molecule,FOSTAMATINIB,COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC +2151,2019.0,CHEMBL2103837,Small molecule,TAFAMIDIS,O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 +2152,2018.0,CHEMBL2103854,Small molecule,OMADACYCLINE TOSYLATE,CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O.Cc1ccc(S(=O)(=O)O)cc1 +2153,2012.0,CHEMBL2103868,Small molecule,CABOZANTINIB S-MALATE,COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC.O=C(O)C[C@H](O)C(=O)O +2154,2015.0,CHEMBL2103870,Small molecule,LUMACAFTOR,Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1 +2155,2014.0,CHEMBL2103872,Small molecule,CEFTOLOZANE,Cn1c(N)c(NC(=O)NCCN)c[n+]1CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3nsc(N)n3)[C@H]2SC1 +2156,2010.0,CHEMBL2103873,Small molecule,MACITENTAN,CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 +2157,2014.0,CHEMBL2103877,Small molecule,EFINACONAZOLE,C=C1CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 +2158,2018.0,CHEMBL2103883,Small molecule,AVATROMBOPAG,O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1 +2159,2018.0,CHEMBL2104415,Small molecule,MOXIDECTIN,CO/N=C1\C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C +2160,2013.0,CHEMBL2104993,Small molecule,VORTIOXETINE,Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1 +2161,2022.0,CHEMBL2105023,Small molecule,INDIGOTINDISULFONATE SODIUM,O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+] +2162,2020.0,CHEMBL2105248,Small molecule,POTASSIUM BITARTRATE,O=C([O-])[C@H](O)[C@@H](O)C(=O)O.[K+] +2163,2013.0,CHEMBL2105395,Small molecule,OSPEMIFENE,OCCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1 +2164,1979.0,CHEMBL2105581,Small molecule,VERALIPRIDE,C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC +2165,1983.0,CHEMBL2105613,Small molecule,DIVALPROEX SODIUM,CCCC(CCC)C(=O)O.CCCC(CCC)C(=O)[O-].[Na+] +2166,2017.0,CHEMBL2105637,Small molecule,DELAFLOXACIN,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F +2167,2017.0,CHEMBL2105638,Small molecule,DELAFLOXACIN MEGLUMINE,CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F +2168,2012.0,CHEMBL2105662,Small molecule,LOMITAPIDE MESYLATE,CS(=O)(=O)O.O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1 +2169,2014.0,CHEMBL2105669,Small molecule,TEDIZOLID PHOSPHATE,Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](COP(=O)(O)O)OC4=O)cc3F)cn2)n1 +2170,2019.0,CHEMBL2105675,Small molecule,TAFAMIDIS MEGLUMINE,CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 +2171,2018.0,CHEMBL2105680,Small molecule,RIFAMYCIN SODIUM,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C.[Na+] +2172,2015.0,CHEMBL2105682,Small molecule,EDOXABAN TOSYLATE,CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1.Cc1ccc(S(=O)(=O)O)cc1 +2173,2020.0,CHEMBL2105684,Small molecule,SELUMETINIB SULFATE,Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21.O=S(=O)(O)O +2174,2013.0,CHEMBL2105689,Small molecule,LULICONAZOLE,N#C/C(=C1/SC[C@@H](c2ccc(Cl)cc2Cl)S1)n1ccnc1 +2175,2017.0,CHEMBL2105695,Small molecule,TELOTRISTAT ETHYL,CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1 +2176,2012.0,CHEMBL2105700,Small molecule,BEDAQUILINE FUMARATE,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12.O=C(O)/C=C/C(=O)O +2177,2015.0,CHEMBL2105704,Small molecule,LENVATINIB MESYLATE,COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O.CS(=O)(=O)O +2178,2012.0,CHEMBL2105708,Small molecule,PONATINIB HYDROCHLORIDE,Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cl +2179,2013.0,CHEMBL2105712,Small molecule,AFATINIB DIMALEATE,CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O +2180,2012.0,CHEMBL2105717,Small molecule,CABOZANTINIB,COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC +2181,2018.0,CHEMBL2105719,Small molecule,DACOMITINIB,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1.O +2182,2015.0,CHEMBL2105720,Small molecule,LESINURAD,O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12 +2183,2013.0,CHEMBL2105729,Small molecule,DABRAFENIB MESYLATE,CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1.CS(=O)(=O)O +2184,2013.0,CHEMBL2105732,Small molecule,LEVOMILNACIPRAN HYDROCHLORIDE,CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN.Cl +2185,2015.0,CHEMBL2105737,Small molecule,SONIDEGIB,Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1 +2186,2006.0,CHEMBL2105740,Small molecule,SITAXENTAN SODIUM,Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)[N-]c1onc(C)c1Cl)OCO2.[Na+] +2187,2013.0,CHEMBL2105741,Small molecule,TRAMETINIB DIMETHYL SULFOXIDE,CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1.C[S+](C)[O-] +2188,2014.0,CHEMBL2105743,Small molecule,OLODATEROL HYDROCHLORIDE,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1.Cl +2189,2013.0,CHEMBL2105745,Small molecule,GLYCEROL PHENYLBUTYRATE,O=C(CCCc1ccccc1)OCC(COC(=O)CCCc1ccccc1)OC(=O)CCCc1ccccc1 +2190,2018.0,CHEMBL2105748,Small molecule,PRUCALOPRIDE SUCCINATE,COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1.O=C(O)CCC(=O)O +2191,2021.0,CHEMBL2105749,Small molecule,SAMIDORPHAN L-MALATE,NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C3.O=C(O)C[C@H](O)C(=O)O +2192,2017.0,CHEMBL2105755,Small molecule,NALDEMEDINE,CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)c1nc(-c2ccccc2)no1 +2193,2021.0,CHEMBL2105756,Small molecule,TIVOZANIB HYDROCHLORIDE,COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC.Cl.O +2194,2018.0,CHEMBL2105758,Small molecule,AVATROMBOPAG MALEATE,O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1.O=C(O)/C=C\C(=O)O +2195,2018.0,CHEMBL2105759,Small molecule,BARICITINIB,CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1 +2196,2015.0,CHEMBL2105760,Small molecule,BREXPIPRAZOLE,O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1 +2197,2016.0,CHEMBL2105897,Small molecule,BARIUM SULFATE,O=S(=O)([O-])[O-].[Ba+2] +2198,2017.0,CHEMBL2106119,Small molecule,CALCIUM GLUCONATE,O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ca+2] +2199,1986.0,CHEMBL2106155,Small molecule,ENCAINIDE HYDROCHLORIDE,COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1.Cl +2200,1999.0,CHEMBL2106195,Small molecule,DEXMEDETOMIDINE HYDROCHLORIDE,Cc1cccc([C@H](C)c2c[nH]cn2)c1C.Cl +2201,2020.0,CHEMBL2106217,Small molecule,FENFLURAMINE HYDROCHLORIDE,CCNC(C)Cc1cccc(C(F)(F)F)c1.Cl +2202,2021.0,CHEMBL2106483,Small molecule,VILOXAZINE HYDROCHLORIDE,CCOc1ccccc1OCC1CNCCO1.Cl +2203,2009.0,CHEMBL2106615,Small molecule,BAZEDOXIFENE ACETATE,CC(=O)O.Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12 +2204,2004.0,CHEMBL2106643,Small molecule,MYCOPHENOLATE SODIUM,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)[O-])C(=O)OC2.[Na+] +2205,2014.0,CHEMBL2107067,Small molecule,TESTOSTERONE UNDECANOATE,CCCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C +2206,2013.0,CHEMBL2107333,Small molecule,DIMETHYL FUMARATE,COC(=O)/C=C/C(=O)OC +2207,2018.0,CHEMBL2107355,Small molecule,MIGALASTAT HYDROCHLORIDE,Cl.OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O +2208,2009.0,CHEMBL2107360,Small molecule,PALIPERIDONE PALMITATE,CCCCCCCCCCCCCCCC(=O)OC1CCCn2c1nc(C)c(CCN1CCC(c3noc4cc(F)ccc34)CC1)c2=O +2209,2015.0,CHEMBL2107381,Small molecule,URIDINE TRIACETATE,CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O +2210,2014.0,CHEMBL2107386,Small molecule,VORAPAXAR SULFATE,CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1.O=S(=O)(O)O +2211,2013.0,CHEMBL2107387,Small molecule,VORTIOXETINE HYDROBROMIDE,Br.Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1 +2212,1992.0,CHEMBL2107495,Small molecule,TEMAFLOXACIN HYDROCHLORIDE,CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1.Cl +2213,1957.0,CHEMBL2107525,Small molecule,SODIUM PHOSPHATE P 32,O=[32P]([O-])([O-])O.[Na+].[Na+] +2214,1983.0,CHEMBL2107560,Small molecule,"SODIUM PHOSPHATE, DIBASIC",O.O.O=P([O-])([O-])O.[Na+].[Na+] +2215,1968.0,CHEMBL2107797,Small molecule,NORGESTREL,C#CC1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC +2216,2013.0,CHEMBL2107815,Small molecule,TREPROSTINIL DIOLAMINE,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O.OCCNCCO +2217,2013.0,CHEMBL2107816,Small molecule,RADIUM RA 223 DICHLORIDE,Cl[223Ra]Cl +2218,2015.0,CHEMBL2107817,Small molecule,AVIBACTAM SODIUM,NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+] +2219,2015.0,CHEMBL2107825,Small molecule,TENOFOVIR ALAFENAMIDE,CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1 +2220,2020.0,CHEMBL2107826,Small molecule,VIBEGRON,O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)[C@@H]1CCc2nccc(=O)n21 +2221,2014.0,CHEMBL2107830,Small molecule,EMPAGLIFLOZIN,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +2222,2018.0,CHEMBL2107831,Small molecule,LUSUTROMBOPAG,CCCCCCO[C@@H](C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC +2223,2013.0,CHEMBL2107834,Small molecule,RIOCIGUAT,COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N +2224,1983.0,CHEMBL2109882,Small molecule,TRISILICATE,O=[Si](O)O[Si](O)(O)O[Si](=O)O +2225,1988.0,CHEMBL2110367,Small molecule,TRIMETHOPRIM SULFATE,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.O=S(=O)(O)O +2226,1982.0,CHEMBL2110368,Small molecule,BETHANIDINE SULFATE,C/N=C(\NC)NCc1ccccc1.C/N=C(\NC)NCc1ccccc1.O=S(=O)(O)O +2227,1983.0,CHEMBL2110372,Small molecule,RANITIDINE HYDROCHLORIDE,CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1.Cl +2228,1989.0,CHEMBL2110557,Small molecule,RUBIDIUM CHLORIDE,[Cl-].[Rb+] +2229,2014.0,CHEMBL2110588,Small molecule,ELIGLUSTAT,CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2 +2230,2018.0,CHEMBL2110732,Small molecule,DACOMITINIB,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1 +2231,2019.0,CHEMBL2111097,Small molecule,LEVAMLODIPINE,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl +2232,2016.0,CHEMBL2111101,Small molecule,PIMAVANSERIN,CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1 +2233,2013.0,CHEMBL2111187,Small molecule,RADIUM DICHLORIDE,Cl[Ra]Cl +2234,1996.0,CHEMBL2111286,Small molecule,RANITIDINE BISMUTH CITRATE,CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Bi+3] +2235,1986.0,CHEMBL2134724,Small molecule,IPRATROPIUM BROMIDE,CC(C)[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.O.[Br-] +2236,2001.0,CHEMBL2138684,Small molecule,FROVATRIPTAN SUCCINATE,CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1.O.O=C(O)CCC(=O)O +2237,2015.0,CHEMBL2145077,Small molecule,IVABRADINE HYDROCHLORIDE,COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2.Cl +2238,1950.0,CHEMBL2146063,Small molecule,CHLORTETRACYCLINE HYDROCHLORIDE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12.Cl +2239,2021.0,CHEMBL2146102,Small molecule,EPHEDRINE HYDROCHLORIDE,CN[C@@H](C)[C@H](O)c1ccccc1.Cl +2240,1982.0,CHEMBL2146123,Small molecule,METHACYCLINE HYDROCHLORIDE,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.Cl +2241,1983.0,CHEMBL2146124,Small molecule,CEFUROXIME SODIUM,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@H]12)c1ccco1.[Na+] +2242,2001.0,CHEMBL2146133,Small molecule,ESOMEPRAZOLE MAGNESIUM,COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.[Mg+2] +2243,2013.0,CHEMBL2146140,Small molecule,ESOMEPRAZOLE STRONTIUM,COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.O.O.O.O.[Sr+2] +2244,1960.0,CHEMBL2146146,Small molecule,ATROPINE SULFATE,CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.O=S(=O)(O)O +2245,2015.0,CHEMBL2146883,Small molecule,COBIMETINIB,O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1 +2246,2015.0,CHEMBL2159122,Small molecule,ELUXADOLINE,COc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@@H](C)c2ncc(-c3ccccc3)[nH]2)cc1C(=O)O +2247,2020.0,CHEMBL2178422,Small molecule,RIMEGEPANT,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F +2248,2021.0,CHEMBL2181927,Small molecule,FINERENONE,CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2 +2249,2020.0,CHEMBL2205807,Small molecule,ABAMETAPIR,Cc1ccc(-c2ccc(C)cn2)nc1 +2250,1969.0,CHEMBL2206196,Small molecule,PAROMOMYCIN SULFATE,NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O.O=S(=O)(O)O +2251,2014.0,CHEMBL2216870,Small molecule,IDELALISIB,CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1 +2252,1967.0,CHEMBL2218877,Small molecule,ERYTHROMYCIN ESTOLATE,CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O +2253,1993.0,CHEMBL2218878,Small molecule,TRIMETREXATE GLUCURONATE,COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O +2254,2000.0,CHEMBL2218885,Small molecule,VERTEPORFIN,C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)c(CCC(=O)OC)c4C)C1(C)C3=CC=C(C(=O)OC)C1C(=O)OC.C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)OC)c(CCC(=O)O)c4C)C1(C)C3=CC=C(C(=O)OC)C1C(=O)OC +2255,1993.0,CHEMBL2218894,Small molecule,FLUVASTATIN SODIUM,CC(C)n1c(/C=C/C(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.[Na+] +2256,1985.0,CHEMBL2218896,Small molecule,NABILONE,CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)CC21 +2257,2000.0,CHEMBL2218917,Small molecule,CEVIMELINE HYDROCHLORIDE,CC1OC2(CS1)CN1CCC2CC1.Cl.O +2258,2018.0,CHEMBL2219414,Small molecule,ERAVACYCLINE DIHYDROCHLORIDE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)CN5CCCC5)cc(F)c4C[C@H]3C[C@@H]12.Cl.Cl +2259,2014.0,CHEMBL2219416,Small molecule,NALOXEGOL OXALATE,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5.O=C(O)C(=O)O +2260,2014.0,CHEMBL2219418,Small molecule,NALOXEGOL,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5 +2261,2015.0,CHEMBL2219425,Small molecule,ARIPIPRAZOLE LAUROXIL,CCCCCCCCCCCC(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21 +2262,1993.0,CHEMBL2219640,Small molecule,STRONTIUM CHLORIDE,[Cl-].[Cl-].[Sr+2] +2263,1967.0,CHEMBL2220427,Small molecule,ERYTHROMYCIN PROPIONATE,CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C +2264,1993.0,CHEMBL2220442,Small molecule,FLUVASTATIN,CC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 +2265,2015.0,CHEMBL2303621,Small molecule,DACLATASVIR DIHYDROCHLORIDE,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.Cl.Cl +2266,1953.0,CHEMBL2311030,Small molecule,ERGOLOID MESYLATES,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O.CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CCC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O +2267,2019.0,CHEMBL2336071,Small molecule,SIPONIMOD,CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1 +2268,2021.0,CHEMBL2338675,Small molecule,FOSDENOPTERIN,Nc1nc(=O)c2c([nH]1)N[C@@H]1O[C@@H]3COP(=O)(O)O[C@@H]3C(O)(O)[C@@H]1N2 +2269,1967.0,CHEMBL2355051,Small molecule,CLOMIPHENE,CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1 +2270,1995.0,CHEMBL2355456,Small molecule,IBUTILIDE FUMARATE,CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.O=C(O)/C=C/C(=O)O +2271,1992.0,CHEMBL2356097,Small molecule,METOPROLOL SUCCINATE,COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)CCC(=O)O +2272,1982.0,CHEMBL2358147,Small molecule,CARPHENAZINE MALEATE,CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O +2273,1961.0,CHEMBL2359670,Small molecule,THIETHYLPERAZINE MALATE,CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.O=C(O)CC(O)C(=O)O.O=C(O)CC(O)C(=O)O +2274,2005.0,CHEMBL2359966,Small molecule,QUININE SULFATE,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.O.O.O=S(=O)(O)O +2275,1961.0,CHEMBL2360079,Small molecule,ACETOPHENAZINE MALEATE,CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O +2276,2004.0,CHEMBL2360464,Small molecule,PEMETREXED DISODIUM,Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c2c(=O)[nH]1.[Na+].[Na+] +2277,1982.0,CHEMBL2360580,Small molecule,BUCLIZINE HYDROCHLORIDE,CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1.Cl.Cl +2278,1987.0,CHEMBL2361370,Small molecule,PENBUTOLOL SULFATE,CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1.CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1.O=S(=O)(O)O +2279,2000.0,CHEMBL2362016,Small molecule,ARSENIC TRIOXIDE,O1[As]2O[As]3O[As]1O[As](O2)O3 +2280,1974.0,CHEMBL2364574,Small molecule,DOXYCYCLINE CALCIUM,C[C@H]1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.C[C@H]1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.[Ca+2] +2281,2015.0,CHEMBL2364607,Small molecule,COBIMETINIB FUMARATE,O=C(O)/C=C/C(=O)O.O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1.O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1 +2282,2018.0,CHEMBL2364608,Small molecule,DORAVIRINE,Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O +2283,2019.0,CHEMBL2364609,Small molecule,ESKETAMINE HYDROCHLORIDE,CN[C@]1(c2ccccc2Cl)CCCCC1=O.Cl +2284,2017.0,CHEMBL2364612,Small molecule,LATANOPROSTENE BUNOD,O=C(CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)OCCCCO[N+](=O)[O-] +2285,2017.0,CHEMBL2364617,Small molecule,MACIMORELIN ACETATE,CC(=O)O.CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O +2286,2018.0,CHEMBL2364623,Small molecule,PLAZOMICIN SULFATE,CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNCCO)=CC[C@H]3N)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN)OC[C@]1(C)O.O=S(=O)(O)O +2287,2020.0,CHEMBL2364629,Small molecule,RIMEGEPANT SULFATE,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F.N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F.O.O.O.O=S(=O)(O)O +2288,2018.0,CHEMBL2364632,Small molecule,SARECYCLINE,CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O +2289,2018.0,CHEMBL2364633,Small molecule,SARECYCLINE HYDROCHLORIDE,CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O.Cl +2290,2018.0,CHEMBL2364635,Small molecule,TAFENOQUINE SUCCINATE,COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1.O=C(O)CCC(=O)O +2291,2015.0,CHEMBL2364637,Small molecule,TENOFOVIR ALAFENAMIDE FUMARATE,CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1.CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1.O=C(O)/C=C/C(=O)O +2292,2019.0,CHEMBL2364638,Small molecule,UBROGEPANT,C[C@@H]1[C@H](c2ccccc2)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F +2293,2017.0,CHEMBL2364639,Small molecule,VALBENAZINE,COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2 +2294,1953.0,CHEMBL2364968,Small molecule,ERGOLOID,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O.CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CCC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 +2295,1981.0,CHEMBL2368861,Small molecule,BUPRENORPHINE HYDROCHLORIDE,CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.Cl +2296,1997.0,CHEMBL2368924,Small molecule,DOLASETRON MESYLATE,CS(=O)(=O)O.O.O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12 +2297,1997.0,CHEMBL2368925,Small molecule,DOLASETRON,O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12 +2298,2014.0,CHEMBL2374220,Small molecule,LEDIPASVIR,COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1nc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5[nH]c([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)ccc2-3)c[nH]1)C(C)C +2299,2019.0,CHEMBL2396661,Small molecule,ALPELISIB,Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1 +2300,2014.0,CHEMBL2403108,Small molecule,CERITINIB,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 +2301,2021.0,CHEMBL2403238,Small molecule,CABOTEGRAVIR,C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12 +2302,2020.0,CHEMBL2443262,Small molecule,OLICERIDINE,COc1ccsc1CNCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1 +2303,1948.0,CHEMBL2448612,Small molecule,ERGOTAMINE TARTRATE,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21.CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)C(O)C(O)C(=O)O +2304,2016.0,CHEMBL2448613,Small molecule,PIMAVANSERIN TARTRATE,CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1.CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1.O=C(O)C(O)C(O)C(=O)O +2305,2018.0,CHEMBL3039502,Small molecule,DUVELISIB,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +2306,2014.0,CHEMBL3039504,Small molecule,NINTEDANIB ESYLATE,CCS(=O)(=O)O.COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1 +2307,2017.0,CHEMBL3039508,Small molecule,NALDEMEDINE TOSYLATE,CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)c1nc(-c2ccccc2)no1.Cc1ccc(S(=O)(=O)O)cc1 +2308,2016.0,CHEMBL3039514,Small molecule,ELBASVIR,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4c[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)n4)ccc32)c[nH]1)C(C)C +2309,2020.0,CHEMBL3039520,Small molecule,LASMIDITAN,CN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1 +2310,2020.0,CHEMBL3039526,Small molecule,LASMIDITAN SUCCINATE,CN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1.CN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1.O=C(O)CCC(=O)O +2311,2014.0,CHEMBL3039567,Small molecule,SODIUM GLYCEROPHOSPHATE,O.O=P(O)(O)OCC([O-])C[O-].[Na+].[Na+] +2312,1970.0,CHEMBL3039594,Small molecule,GENTAMICIN SULFATE,CNC(C)[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H](N)C[C@@H]2N)O1.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C(C)N)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.O=S(=O)(O)O +2313,1991.0,CHEMBL3039596,Small molecule,FOSINOPRIL SODIUM,CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)[O-])C(C)C.[Na+] +2314,1970.0,CHEMBL3039597,Small molecule,GENTAMICIN,CNC(C)[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H](N)C[C@@H]2N)O1.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C(C)N)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O +2315,1991.0,CHEMBL3039598,Small molecule,FOSINOPRIL,CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C +2316,2014.0,CHEMBL3040581,Small molecule,SODIUM GLYCEROPHOSPHATE,O=P(O)(O)OCC([O-])C[O-].[Na+].[Na+] +2317,2004.0,CHEMBL3084748,Small molecule,TROSPIUM CHLORIDE,O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1.[Cl-] +2318,1973.0,CHEMBL3085504,Small molecule,BLEOMYCIN SULFATE,Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1)[C@@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1.O=S(=O)(O)O +2319,2020.0,CHEMBL3099695,Small molecule,OSILODROSTAT,N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1 +2320,2019.0,CHEMBL3112741,Small molecule,RELEBACTAM,O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O +2321,2014.0,CHEMBL3127326,Small molecule,OMBITASVIR,COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C +2322,2015.0,CHEMBL3137301,Small molecule,SACUBITRIL,CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O +2323,2016.0,CHEMBL3137309,Small molecule,VENETOCLAX,CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 +2324,2018.0,CHEMBL3137310,Small molecule,BENZHYDROCODONE HYDROCHLORIDE,COc1ccc2c3c1O[C@H]1C(OC(=O)c4ccccc4)=CC[C@@H]4[C@@H](C2)N(C)CC[C@@]341.Cl +2325,2014.0,CHEMBL3137312,Small molecule,DASABUVIR,COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C +2326,2015.0,CHEMBL3137317,Small molecule,SONIDEGIB PHOSPHATE,Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1.O=P(O)(O)O.O=P(O)(O)O +2327,2018.0,CHEMBL3137318,Small molecule,TALAZOPARIB TOSYLATE,Cc1ccc(S(=O)(=O)O)cc1.Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1 +2328,2018.0,CHEMBL3137320,Small molecule,TALAZOPARIB,Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1 +2329,2018.0,CHEMBL3137321,Small molecule,BENZHYDROCODONE,COc1ccc2c3c1O[C@H]1C(OC(=O)c4ccccc4)=CC[C@@H]4[C@@H](C2)N(C)CC[C@@]341 +2330,2017.0,CHEMBL3137326,Small molecule,DUTETRABENAZINE,[2H]C([2H])([2H])Oc1cc2c(cc1OC([2H])([2H])[2H])C1CC(=O)C(CC(C)C)CN1CC2 +2331,2014.0,CHEMBL3137327,Small molecule,OMEGA-3-CARBOXYLIC ACIDS,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O.CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O.CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O +2332,2021.0,CHEMBL3137330,Small molecule,CABOTEGRAVIR SODIUM,C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N12.[Na+] +2333,2015.0,CHEMBL3137333,Small molecule,ISAVUCONAZONIUM SULFATE,CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1.O=S(=O)([O-])O +2334,2013.0,CHEMBL3137358,Small molecule,SIMEPREVIR SODIUM,COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)[N-]S(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.[Na+] +2335,1967.0,CHEMBL3140361,Small molecule,ETHAMBUTOL HYDROCHLORIDE,CC[C@@H](CO)NCCN[C@@H](CC)CO.Cl.Cl +2336,1982.0,CHEMBL3181832,Small molecule,METHICILLIN SODIUM,COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+] +2337,1997.0,CHEMBL3182733,Small molecule,PRAMIPEXOLE DIHYDROCHLORIDE,CCCN[C@H]1CCc2nc(N)sc2C1.Cl.Cl.O +2338,1988.0,CHEMBL3183075,Small molecule,NIZATIDINE,CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1 +2339,1992.0,CHEMBL3183184,Small molecule,OCTINOXATE,CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 +2340,1987.0,CHEMBL3183193,Small molecule,CEFMENOXIME HYDROCHLORIDE,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1.CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1.Cl +2341,2018.0,CHEMBL3183409,Small molecule,APALUTAMIDE,CNC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F +2342,1964.0,CHEMBL3183453,Small molecule,NOVOBIOCIN SODIUM,CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C.[Na+] +2343,1984.0,CHEMBL3183968,Small molecule,CEFTRIAXONE SODIUM,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1.O.O.O.[Na+].[Na+] +2344,1982.0,CHEMBL3184143,Small molecule,GUANADREL SULFATE,N=C(N)NCC1COC2(CCCCC2)O1.N=C(N)NCC1COC2(CCCCC2)O1.O=S(=O)(O)O +2345,1972.0,CHEMBL3184512,Small molecule,CLINDAMYCIN PHOSPHATE,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1 +2346,1946.0,CHEMBL3184791,Small molecule,STREPTOMYCIN SULFATE,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O.CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O +2347,1951.0,CHEMBL3184799,Small molecule,MEPHENTERMINE SULFATE,CNC(C)(C)Cc1ccccc1.CNC(C)(C)Cc1ccccc1.O=S(=O)(O)O +2348,1991.0,CHEMBL3184906,Small molecule,CEFPROZIL,CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1.O +2349,1967.0,CHEMBL3185958,Small molecule,CLOMIPHENE CITRATE,CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O +2350,1991.0,CHEMBL3186492,Small molecule,ONDANSETRON HYDROCHLORIDE,Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O.Cl.O.O +2351,1956.0,CHEMBL3186993,Small molecule,HYDROXYZINE HYDROCHLORIDE,Cl.Cl.OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 +2352,2009.0,CHEMBL3187365,Small molecule,ASENAPINE,CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1 +2353,2018.0,CHEMBL3187723,Small molecule,BINIMETINIB,Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)NOCCO)cc21 +2354,1983.0,CHEMBL3188034,Small molecule,TRIPROLIDINE HYDROCHLORIDE,Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1.Cl.O +2355,2020.0,CHEMBL3188267,Small molecule,CAPMATINIB,CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F +2356,1997.0,CHEMBL3188993,Small molecule,QUETIAPINE FUMARATE,O=C(O)/C=C/C(=O)O.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1 +2357,1998.0,CHEMBL3189072,Small molecule,TIROFIBAN HYDROCHLORIDE,CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O.Cl.O +2358,2017.0,CHEMBL3218576,Small molecule,COPANLISIB,COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21 +2359,2019.0,CHEMBL3233142,Small molecule,LUMATEPERONE TOSYLATE,CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12.Cc1ccc(S(=O)(=O)O)cc1 +2360,2020.0,CHEMBL3237547,Small molecule,CEDAZURIDINE,O=C1N[C@H](O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F +2361,1953.0,CHEMBL3244648,Small molecule,METHOTREXATE SODIUM,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1.[Na+].[Na+] +2362,2018.0,CHEMBL3286830,Small molecule,LORLATINIB,C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21 +2363,2019.0,CHEMBL3291398,Small molecule,LEFAMULIN,C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O +2364,2020.0,CHEMBL3301594,Small molecule,FOSTEMSAVIR,COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O +2365,2020.0,CHEMBL3301598,Small molecule,FOSTEMSAVIR TROMETHAMINE,COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O.NC(CO)(CO)CO +2366,2018.0,CHEMBL3301603,Small molecule,GILTERITINIB FUMARATE,CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1.CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1.O=C(O)/C=C/C(=O)O +2367,2019.0,CHEMBL3301605,Small molecule,RELEBACTAM,O.O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O +2368,2017.0,CHEMBL3301610,Small molecule,ABEMACICLIB,CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1 +2369,2018.0,CHEMBL3301611,Small molecule,AMIFAMPRIDINE PHOSPHATE,Nc1ccncc1N.O=P(O)(O)O +2370,2018.0,CHEMBL3301612,Small molecule,ENCORAFENIB,COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1 +2371,2018.0,CHEMBL3301622,Small molecule,GILTERITINIB,CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1 +2372,2019.0,CHEMBL3301627,Small molecule,TENAPANOR HYDROCHLORIDE,CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1.Cl.Cl +2373,1985.0,CHEMBL3301678,Small molecule,MONOCTANOIN,CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC.CCCCCCCC(=O)OCC(O)CO.CCCCCCCCCC(=O)OCC(O)CO.OCC(O)CO +2374,2009.0,CHEMBL3301680,Small molecule,TELAVANCIN HYDROCHLORIDE,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)c(CNCP(=O)(O)O)c(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O.Cl +2375,1991.0,CHEMBL3301800,Small molecule,CEFPROZIL,CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1 +2376,1985.0,CHEMBL3304484,Small molecule,MONOCTANOIN,CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC.CCCCCCCC(=O)OCC(O)CO.CCCCCCCCCC(=O)OCC(O)CO +2377,2019.0,CHEMBL3304485,Small molecule,TENAPANOR,CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1 +2378,2019.0,CHEMBL3306803,Small molecule,LUMATEPERONE,CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12 +2379,2022.0,CHEMBL3311228,Small molecule,OTESECONAZOLE,O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1 +2380,2017.0,CHEMBL3317857,Small molecule,VABORBACTAM,O=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cccs2)B(O)O1 +2381,2017.0,CHEMBL3348963,Small molecule,TELOTRISTAT ETIPRATE,CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1.O=C(O)CNC(=O)c1ccccc1 +2382,2015.0,CHEMBL3353410,Small molecule,OSIMERTINIB,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +2383,2014.0,CHEMBL3391662,Small molecule,PARITAPREVIR,Cc1cnc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1 +2384,1986.0,CHEMBL3392049,Small molecule,PYRITHIONE ZINC,[O-]n1ccccc1=S.[O-]n1ccccc1=S.[Zn+2] +2385,2019.0,CHEMBL3400972,Small molecule,FLUORODOPA F 18,N[C@@H](Cc1cc(O)c(O)cc1[18F])C(=O)O +2386,2021.0,CHEMBL3402762,Small molecule,TEPOTINIB,CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1 +2387,2020.0,CHEMBL3414621,Small molecule,TAZEMETOSTAT,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +2388,1960.0,CHEMBL3544906,Small molecule,BENZPHETAMINE HYDROCHLORIDE,C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1.Cl +2389,1977.0,CHEMBL3544908,Small molecule,AZATADINE MALEATE,CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O +2390,1980.0,CHEMBL3544909,Small molecule,CALCIFEDIOL,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12.O +2391,2018.0,CHEMBL3544914,Small molecule,TEZACAFTOR,CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO +2392,1960.0,CHEMBL3544971,Small molecule,DEXTROAMPHETAMINE SULFATE,C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.O=S(=O)(O)O +2393,2010.0,CHEMBL3544973,Small molecule,CEFTAROLINE FOSAMIL ACETATE,CC(=O)O.CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(NP(=O)(O)O)n1.O +2394,2009.0,CHEMBL3544974,Small molecule,ASENAPINE MALEATE,CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1.O=C(O)/C=C\C(=O)O +2395,2014.0,CHEMBL3544985,Small molecule,DASABUVIR SODIUM,COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[n-]c2=O)cc1C(C)(C)C.O.[Na+] +2396,2015.0,CHEMBL3544986,Small molecule,PERINDOPRIL ARGININE,CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC.N=C(N)NCCC[C@H](N)C(=O)O +2397,1982.0,CHEMBL3545057,Small molecule,ACETYLDIGITOXIN,CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O +2398,1967.0,CHEMBL3545058,Small molecule,DEXTROTHYROXINE SODIUM,N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-].O.[Na+] +2399,2007.0,CHEMBL3545059,Small molecule,ALISKIREN FUMARATE,COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.O=C(O)/C=C/C(=O)O +2400,1982.0,CHEMBL3545060,Small molecule,ERYTHROMYCIN GLUCEPTATE,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO +2401,2016.0,CHEMBL3545062,Small molecule,VELPATASVIR,COC[C@H]1C[C@@H](c2nc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c65)cc3-4)c[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1 +2402,2015.0,CHEMBL3545063,Small molecule,OSIMERTINIB MESYLATE,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.CS(=O)(=O)O +2403,2017.0,CHEMBL3545068,Small molecule,COPANLISIB HYDROCHLORIDE,COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21.Cl.Cl +2404,2017.0,CHEMBL3545110,Small molecule,RIBOCICLIB,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +2405,2017.0,CHEMBL3545123,Small molecule,PIBRENTASVIR,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc([C@H]3CC[C@H](c4cc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]c5cc4F)N3c3cc(F)c(N4CCC(c5ccc(F)cc5)CC4)c(F)c3)c(F)cc2[nH]1)[C@@H](C)OC +2406,2004.0,CHEMBL3545181,Small molecule,TIOTROPIUM BROMIDE,C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12.O.[Br-] +2407,2019.0,CHEMBL3545185,Small molecule,SELINEXOR,O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1cnccn1 +2408,1996.0,CHEMBL3545252,Small molecule,DOCETAXEL,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.O.O.O +2409,2020.0,CHEMBL3545253,Small molecule,FLORTAUCIPIR F 18,[18F]c1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1 +2410,2019.0,CHEMBL3545309,Small molecule,LEFAMULIN ACETATE,C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.CC(=O)O +2411,2017.0,CHEMBL3545311,Small molecule,BRIGATINIB,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1 +2412,2020.0,CHEMBL3545313,Small molecule,BEMPEDOIC ACID,CC(C)(CCCCCC(O)CCCCCC(C)(C)C(=O)O)C(=O)O +2413,2017.0,CHEMBL3545363,Small molecule,GLECAPREVIR,CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O +2414,2020.0,CHEMBL3545367,Small molecule,LEMBOREXANT,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 +2415,2015.0,CHEMBL3545368,Small molecule,PANOBINOSTAT LACTATE,CC(O)C(=O)O.Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1 +2416,2019.0,CHEMBL3545376,Small molecule,ERDAFITINIB,COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 +2417,2015.0,CHEMBL3545432,Small molecule,IXAZOMIB CITRATE,CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)C(CC(=O)O)(CC(=O)O)O1 +2418,1960.0,CHEMBL3545985,Small molecule,BENZPHETAMINE,C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1 +2419,2020.0,CHEMBL3546271,Small molecule,FLORTAUCIPIR,Fc1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1 +2420,2019.0,CHEMBL3547132,Small molecule,FLUORODOPA,N[C@@H](Cc1cc(O)c(O)cc1F)C(=O)O +2421,2020.0,CHEMBL3590187,Small molecule,CLASCOTERONE,CCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C +2422,2019.0,CHEMBL3622821,Small molecule,UPADACITINIB,CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12 +2423,2022.0,CHEMBL3655081,Small molecule,ABROCITINIB,CCCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1 +2424,2022.0,CHEMBL3701238,Small molecule,FUTIBATINIB,C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1 +2425,1962.0,CHEMBL3707183,Small molecule,QUINIDINE SULFATE,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.O.O.O=S(=O)(O)O +2426,2018.0,CHEMBL3707243,Small molecule,GLYCOPYRRONIUM TOSYLATE,C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.Cc1ccc(S(=O)(=O)[O-])cc1.O +2427,2020.0,CHEMBL3707246,Small molecule,OZANIMOD HYDROCHLORIDE,CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N.Cl +2428,2020.0,CHEMBL3707247,Small molecule,OZANIMOD,CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N +2429,2017.0,CHEMBL3707248,Small molecule,VALBENAZINE TOSYLATE,COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1 +2430,2017.0,CHEMBL3707266,Small molecule,RIBOCICLIB SUCCINATE,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1.O=C(O)CCC(=O)O +2431,2020.0,CHEMBL3707290,Small molecule,SOMAPACITAN,C=C(CCCCCCCCCCCCCCCc1nnn[nH]1)NS(=O)(=O)CCCC(=O)NCCOCCOCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)CSC[C@H](N)C(=O)O)C(N)=O)C(=O)O)C(=O)O +2432,2019.0,CHEMBL3707313,Small molecule,TRIFAROTENE,CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)ccc1N1CCCC1 +2433,2015.0,CHEMBL3707320,Small molecule,ALECTINIB HYDROCHLORIDE,CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.Cl +2434,2015.0,CHEMBL3707330,Small molecule,ROLAPITANT HYDROCHLORIDE,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.O +2435,2015.0,CHEMBL3707331,Small molecule,ROLAPITANT,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +2436,2017.0,CHEMBL3707348,Small molecule,ACALABRUTINIB,CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12 +2437,2017.0,CHEMBL3707372,Small molecule,VOXILAPREVIR,CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(C)C +2438,2018.0,CHEMBL3707377,Small molecule,SEGESTERONE ACETATE,C=C1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O +2439,2020.0,CHEMBL3707393,Small molecule,OSILODROSTAT PHOSPHATE,N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1.O=P(O)(O)O +2440,2019.0,CHEMBL3813873,Small molecule,PEXIDARTINIB,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +2441,2018.0,CHEMBL3833319,Small molecule,REVEFENACIN,CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(N)=O)CC2)cc1 +2442,2016.0,CHEMBL3833368,Small molecule,RUCAPARIB CAMSYLATE,CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)C2.CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1 +2443,2018.0,CHEMBL3889654,Small molecule,LAROTRECTINIB,O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1 +2444,2021.0,CHEMBL3894860,Small molecule,TRILACICLIB,CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1 +2445,2019.0,CHEMBL3936761,Small molecule,ZANUBRUTINIB,C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1 +2446,2021.0,CHEMBL3948730,Small molecule,UMBRALISIB,CC(C)Oc1ccc(-c2nn([C@@H](C)c3oc4ccc(F)cc4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1F +2447,2006.0,CHEMBL3988900,Small molecule,ZINC OXIDE,[O-2].[Zn+2] +2448,1991.0,CHEMBL3989401,Small molecule,PAMIDRONATE DISODIUM,NCCC(O)(P(=O)([O-])O)P(=O)([O-])O.O.O.O.O.O.[Na+].[Na+] +2449,2014.0,CHEMBL3989402,Small molecule,PERAMIVIR,CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N.O.O.O +2450,1980.0,CHEMBL3989403,Small molecule,ZOMEPIRAC SODIUM,Cc1cc(CC(=O)[O-])n(C)c1C(=O)c1ccc(Cl)cc1.O.O.[Na+] +2451,1988.0,CHEMBL3989406,Small molecule,ENALAPRILAT,C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.O.O +2452,2012.0,CHEMBL3989408,Small molecule,IBUPROFEN SODIUM,CC(C)Cc1ccc(C(C)C(=O)[O-])cc1.O.O.[Na+] +2453,1985.0,CHEMBL3989410,Small molecule,INDOMETHACIN SODIUM,COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1.O.O.O.[Na+] +2454,1971.0,CHEMBL3989461,Small molecule,ROSE BENGAL SODIUM I 131,O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc([131I])c(=O)c(I)c-2oc2c(I)c([O-])c([131I])cc12.[Na+].[Na+] +2455,1961.0,CHEMBL3989478,Small molecule,THIETHYLPERAZINE MALEATE,CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O +2456,1982.0,CHEMBL3989507,Small molecule,EDETATE DISODIUM,O.O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O.[Na+].[Na+] +2457,1967.0,CHEMBL3989509,Small molecule,PENTAZOCINE LACTATE,CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C.CC(O)C(=O)O +2458,1969.0,CHEMBL3989510,Small molecule,PENTAZOCINE HYDROCHLORIDE,CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C.Cl +2459,1994.0,CHEMBL3989511,Small molecule,IOBENGUANE SULFATE I 131,N=C(N)NCc1cccc([131I])c1.N=C(N)NCc1cccc([131I])c1.O=S(=O)(O)O +2460,1996.0,CHEMBL3989514,Small molecule,IRINOTECAN HYDROCHLORIDE,CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.Cl.O.O.O +2461,1952.0,CHEMBL3989515,Small molecule,PENICILLIN G BENZATHINE,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.O.O.O.O.c1ccc(CNCCNCc2ccccc2)cc1 +2462,2018.0,CHEMBL3989516,Small molecule,FOSTAMATINIB DISODIUM,COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)([O-])[O-])C(=O)C(C)(C)O4)n2)cc(OC)c1OC.O.O.O.O.O.O.[Na+].[Na+] +2463,2011.0,CHEMBL3989517,Small molecule,IOFLUPANE I 123,COC(=O)[C@H]1[C@@H](c2ccc([123I])cc2)C[C@@H]2CC[C@H]1N2CCCF +2464,1965.0,CHEMBL3989519,Small molecule,DOXAPRAM HYDROCHLORIDE,CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O.Cl.O +2465,1939.0,CHEMBL3989520,Small molecule,HISTAMINE PHOSPHATE,NCCc1c[nH]cn1.O=P(O)(O)O.O=P(O)(O)O +2466,1956.0,CHEMBL3989521,Small molecule,ISOPROTERENOL SULFATE,CC(C)NCC(O)c1ccc(O)c(O)c1.CC(C)NCC(O)c1ccc(O)c(O)c1.O.O.O=S(=O)(O)O +2467,1953.0,CHEMBL3989522,Small molecule,EDETATE CALCIUM DISODIUM,O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+].[Na+] +2468,2008.0,CHEMBL3989523,Small molecule,IOBENGUANE SULFATE I 123,N=C(N)NCc1cccc([123I])c1.N=C(N)NCc1cccc([123I])c1.O=S(=O)(O)O +2469,1988.0,CHEMBL3989529,Small molecule,ETHANOLAMINE OLEATE,CCCCCCCC/C=C\CCCCCCCC(=O)O.NCCO +2470,1964.0,CHEMBL3989551,Small molecule,LINCOMYCIN HYDROCHLORIDE,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1.Cl.O +2471,1957.0,CHEMBL3989555,Small molecule,MECLIZINE HYDROCHLORIDE,Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1.Cl.Cl.O +2472,1990.0,CHEMBL3989556,Small molecule,REMOXIPRIDE HYDROCHLORIDE,CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC.Cl.O +2473,1962.0,CHEMBL3989558,Small molecule,METHYSERGIDE MALEATE,CCC(CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O +2474,2000.0,CHEMBL3989559,Small molecule,PANTOPRAZOLE SODIUM,COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[n-]2)c1OC.O.[Na+] +2475,1987.0,CHEMBL3989562,Small molecule,TERAZOSIN HYDROCHLORIDE,COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC.Cl.O.O +2476,1975.0,CHEMBL3989564,Small molecule,TOBRAMYCIN SULFATE,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O.NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O +2477,1989.0,CHEMBL3989566,Small molecule,METOPROLOL FUMARATE,COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)/C=C/C(=O)O +2478,1971.0,CHEMBL3989567,Small molecule,OXACILLIN SODIUM,Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+] +2479,1982.0,CHEMBL3989568,Small molecule,OXYTETRACYCLINE CALCIUM,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.[Ca+2] +2480,2003.0,CHEMBL3989569,Small molecule,IBANDRONATE SODIUM,CCCCCN(C)CCC(O)(P(=O)([O-])O)P(=O)(O)O.O.[Na+] +2481,1971.0,CHEMBL3989571,Small molecule,SPECTINOMYCIN HYDROCHLORIDE,CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O.Cl.Cl.O.O.O.O.O +2482,1960.0,CHEMBL3989676,Small molecule,OXYPHENBUTAZONE,CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O.O +2483,1943.0,CHEMBL3989677,Small molecule,HYDROCODONE BITARTRATE,COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314.O.O.O=C(O)C(O)C(O)C(=O)O +2484,1954.0,CHEMBL3989678,Small molecule,PIPERAZINE CITRATE,C1CNCCN1.C1CNCCN1.C1CNCCN1.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O +2485,2008.0,CHEMBL3989691,Small molecule,ELTROMBOPAG OLAMINE,CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O.NCCO.NCCO +2486,2005.0,CHEMBL3989693,Small molecule,LEVALBUTEROL TARTRATE,CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1.CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1.O=C(O)C(O)C(O)C(=O)O +2487,2009.0,CHEMBL3989694,Small molecule,OLANZAPINE PAMOATE,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1.O.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O +2488,2008.0,CHEMBL3989695,Small molecule,REGADENOSON,CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1.O +2489,1985.0,CHEMBL3989697,Small molecule,RIBOFLAVIN 5'-PHOSPHATE SODIUM,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O)c2cc1C.O.O.[Na+] +2490,1961.0,CHEMBL3989698,Small molecule,TRANYLCYPROMINE SULFATE,N[C@@H]1C[C@H]1c1ccccc1.N[C@H]1C[C@@H]1c1ccccc1.O=S(=O)(O)O +2491,1995.0,CHEMBL3989715,Small molecule,MUPIROCIN CALCIUM,C/C(=C\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.C/C(=C\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.O.O.[Ca+2] +2492,1971.0,CHEMBL3989716,Small molecule,PROPOXYPHENE NAPSYLATE,CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C.O.O=S(=O)(O)c1ccc2ccccc2c1 +2493,1970.0,CHEMBL3989724,Small molecule,FLURAZEPAM HYDROCHLORIDE,CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21.Cl.Cl +2494,1993.0,CHEMBL3989725,Small molecule,LODOXAMIDE TROMETHAMINE,N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1.NC(CO)(CO)CO.NC(CO)(CO)CO +2495,1967.0,CHEMBL3989740,Small molecule,DOXYCYCLINE HYCLATE,CCO.C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.Cl.Cl.O +2496,1986.0,CHEMBL3989754,Small molecule,FLURBIPROFEN SODIUM,CC(C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1.O.O.[Na+] +2497,1997.0,CHEMBL3989756,Small molecule,TALC,O.O=[Mg].O=[Mg].O=[Mg].O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O +2498,1991.0,CHEMBL3989768,Small molecule,LEVORPHANOL TARTRATE,CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.O.O.O=C(O)C(O)C(O)C(=O)O +2499,1985.0,CHEMBL3989777,Small molecule,TRIENTINE HYDROCHLORIDE,Cl.Cl.NCCNCCNCCN +2500,2001.0,CHEMBL3989798,Small molecule,FORMOTEROL FUMARATE,COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1.COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1.O.O.O=C(O)/C=C/C(=O)O +2501,1992.0,CHEMBL3989820,Small molecule,ZOLPIDEM TARTRATE,Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.O=C(O)C(O)C(O)C(=O)O +2502,1945.0,CHEMBL3989821,Small molecule,TUBOCURARINE CHLORIDE,COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C.Cl.O.O.O.O.O.[Cl-] +2503,1985.0,CHEMBL3989822,Small molecule,POTASSIUM CITRATE,O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[K+].[K+].[K+] +2504,1970.0,CHEMBL3989824,Small molecule,THIOTHIXENE HYDROCHLORIDE,CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1.Cl.Cl.O.O +2505,1950.0,CHEMBL3989826,Small molecule,OXYCODONE TEREPHTHALATE,COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.O=C(O)c1ccc(C(=O)O)cc1 +2506,1983.0,CHEMBL3989829,Small molecule,NETILMICIN SULFATE,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O.CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O +2507,1997.0,CHEMBL3989830,Small molecule,SIBUTRAMINE HYDROCHLORIDE,CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1.Cl.O +2508,2002.0,CHEMBL3989833,Small molecule,ZIPRASIDONE MESYLATE,CS(=O)(=O)O.O.O.O.O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1 +2509,1961.0,CHEMBL3989843,Small molecule,TRANYLCYPROMINE,N[C@@H]1C[C@H]1c1ccccc1.N[C@H]1C[C@@H]1c1ccccc1 +2510,1996.0,CHEMBL3989844,Small molecule,DEXTROAMPHETAMINE SACCHARATE,C[C@H](N)Cc1ccccc1.O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O +2511,1973.0,CHEMBL3989845,Small molecule,IMIPRAMINE PAMOATE,CN(C)CCCN1c2ccccc2CCc2ccccc21.CN(C)CCCN1c2ccccc2CCc2ccccc21.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O +2512,2006.0,CHEMBL3989850,Small molecule,ECAMSULE,CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2=Cc1ccc(C=C2C(=O)C3(CS(=O)(=O)O)CCC2C3(C)C)cc1 +2513,1963.0,CHEMBL3989855,Small molecule,PSEUDOEPHEDRINE SULFATE,CN[C@@H](C)[C@@H](O)c1ccccc1.CN[C@@H](C)[C@@H](O)c1ccccc1.O=S(=O)(O)O +2514,1984.0,CHEMBL3989856,Small molecule,SODIUM SULFATE,O.O.O.O.O.O.O.O.O.O.O=S(=O)([O-])[O-].[Na+].[Na+] +2515,1981.0,CHEMBL3989857,Small molecule,MAGNESIUM SULFATE,O.O.O.O.O.O.O.O=S(=O)([O-])[O-].[Mg+2] +2516,2001.0,CHEMBL3989859,Small molecule,TOCOPHEROL ACETATE,CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2 +2517,2013.0,CHEMBL3989861,Small molecule,DESVENLAFAXINE FUMARATE,CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.O.O=C(O)/C=C/C(=O)O +2518,2018.0,CHEMBL3989866,Small molecule,BICTEGRAVIR,O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2 +2519,2018.0,CHEMBL3989867,Small molecule,BICTEGRAVIR SODIUM,O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c([O-])c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2.[Na+] +2520,2020.0,CHEMBL3989868,Small molecule,TUCATINIB,Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1 +2521,2021.0,CHEMBL3989869,Small molecule,UMBRALISIB TOSYLATE,CC(C)Oc1ccc(-c2nn([C@@H](C)c3oc4ccc(F)cc4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1F.Cc1ccc(S(=O)(=O)O)cc1 +2522,2021.0,CHEMBL3989871,Small molecule,AVACOPAN,Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F +2523,1982.0,CHEMBL3989885,Small molecule,TRIMEPRAZINE TARTRATE,CC(CN(C)C)CN1c2ccccc2Sc2ccccc21.CC(CN(C)C)CN1c2ccccc2Sc2ccccc21.O=C(O)C(O)C(O)C(=O)O +2524,1994.0,CHEMBL3989887,Small molecule,TACROLIMUS,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC.O +2525,2017.0,CHEMBL3989908,Small molecule,ENASIDENIB,CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1 +2526,2018.0,CHEMBL3989917,Small molecule,FOSNETUPITANT,Cc1ccccc1-c1cc(N2CC[N+](C)(COP(=O)([O-])O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +2527,2018.0,CHEMBL3989919,Small molecule,FOSNETUPITANT CHLORIDE HYDROCHLORIDE,Cc1ccccc1-c1cc(N2CC[N+](C)(COP(=O)(O)O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.[Cl-] +2528,2017.0,CHEMBL3989920,Small molecule,PITAVASTATIN SODIUM,O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Na+] +2529,2017.0,CHEMBL3989921,Small molecule,NERATINIB MALEATE,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C.O=C(O)/C=C\C(=O)O +2530,2017.0,CHEMBL3989922,Small molecule,NIRAPARIB TOSYLATE,Cc1ccc(S(=O)(=O)O)cc1.NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12.O +2531,2017.0,CHEMBL3989923,Small molecule,PITAVASTATIN MAGNESIUM,O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Mg+2] +2532,2017.0,CHEMBL3989931,Small molecule,ENASIDENIB MESYLATE,CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1.CS(=O)(=O)O +2533,2020.0,CHEMBL3989937,Small molecule,CAPMATINIB HYDROCHLORIDE,CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F.Cl.Cl.O +2534,2018.0,CHEMBL3989939,Small molecule,LAROTRECTINIB SULFATE,O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1.O=S(=O)(O)O +2535,2019.0,CHEMBL3989944,Small molecule,DIROXIMEL FUMARATE,COC(=O)/C=C/C(=O)OCCN1C(=O)CCC1=O +2536,2020.0,CHEMBL3989949,Small molecule,CENOBAMATE,NC(=O)O[C@@H](Cn1ncnn1)c1ccccc1Cl +2537,2018.0,CHEMBL3989958,Small molecule,IVOSIDENIB,N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1 +2538,2022.0,CHEMBL3989962,Small molecule,PEMETREXED TROMETHAMINE,NC(CO)(CO)CO.NC(CO)(CO)CO.Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1.O.O +2539,2019.0,CHEMBL3989973,Small molecule,PEXIDARTINIB HYDROCHLORIDE,Cl.FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +2540,2019.0,CHEMBL3989974,Small molecule,CEFIDEROCOL,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O +2541,2017.0,CHEMBL3990047,Small molecule,OZENOXACIN,CNc1ncc(-c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C)cc1C +2542,1997.0,CHEMBL3990276,Small molecule,TALC,O=[Mg].O=[Mg].O=[Mg].O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O +2543,1954.0,CHEMBL3990694,Small molecule,PIPERAZINE CITRATE,C1CNCCN1.C1CNCCN1.C1CNCCN1.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O +2544,2021.0,CHEMBL3991065,Small molecule,ATOGEPANT,C[C@@H]1[C@H](c2c(F)ccc(F)c2F)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F +2545,2020.0,CHEMBL4065616,Small molecule,REMDESIVIR,CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1 +2546,2021.0,CHEMBL4066936,Small molecule,VERICIGUAT,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N +2547,2019.0,CHEMBL4101807,Small molecule,VOXELOTOR,CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O +2548,2019.0,CHEMBL4164059,Small molecule,PITOLISANT HYDROCHLORIDE,Cl.Clc1ccc(CCCOCCCN2CCCCC2)cc1 +2549,2019.0,CHEMBL4173394,Small molecule,BRILLIANT BLUE G,CCOc1ccc(Nc2ccc(/C(=C3/C=C/C(=[N+](/CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)[O-])c4)cc3C)cc2)cc1.[Na+] +2550,2020.0,CHEMBL4204794,Small molecule,AVAPRITINIB,Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1 +2551,2021.0,CHEMBL4208229,Small molecule,ASCIMINIB,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cc[nH]n2)c1 +2552,1981.0,CHEMBL4208954,Small molecule,AMIKACIN SULFATE,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O.O=S(=O)(O)O.O=S(=O)(O)O +2553,2020.0,CHEMBL4216467,Small molecule,RIPRETINIB,CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(NC)cc21 +2554,2009.0,CHEMBL4297064,Small molecule,MILNACIPRAN HYDROCHLORIDE,CCN(CC)C(=O)C1(c2ccccc2)CC1CN.Cl +2555,2011.0,CHEMBL4297065,Small molecule,SPINOSAD,CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C(C)[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1.CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@H]4C=C[C@H]3C2CC(=O)O1 +2556,2014.0,CHEMBL4297066,Small molecule,ELIGLUSTAT TARTRATE,CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2.CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2.O=C(O)C(O)C(O)C(=O)O +2557,1976.0,CHEMBL4297067,Small molecule,FLUORESCEIN,O=C1C=CC2C(=C1)Oc1cc(O)ccc1C21OC(=O)c2ccccc21 +2558,1976.0,CHEMBL4297088,Small molecule,CHLORHEXIDINE GLUCONATE,N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO +2559,2009.0,CHEMBL4297091,Small molecule,CODEINE SULFATE,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.O.O.O.O=S(=O)(O)O +2560,2001.0,CHEMBL4297142,Small molecule,CASPOFUNGIN ACETATE,CC(=O)O.CC(=O)O.CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O +2561,1967.0,CHEMBL4297147,Small molecule,HALOPERIDOL LACTATE,CC(O)C(=O)O.O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 +2562,1949.0,CHEMBL4297165,Small molecule,CHLOROQUINE HYDROCHLORIDE,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.Cl.Cl +2563,2019.0,CHEMBL4297185,Small molecule,DAROLUTAMIDE,CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1 +2564,2019.0,CHEMBL4297211,Small molecule,CEFIDEROCOL SULFATE TOSYLATE,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O.CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O.CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O.O=S(=O)([O-])[O-] +2565,2019.0,CHEMBL4297212,Small molecule,SOLRIAMFETOL HYDROCHLORIDE,Cl.NC(=O)OC[C@H](N)Cc1ccccc1 +2566,2019.0,CHEMBL4297216,Small molecule,FEDRATINIB HYDROCHLORIDE,Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cl.Cl.O +2567,2021.0,CHEMBL4297220,Small molecule,ASCIMINIB HYDROCHLORIDE,Cl.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cc[nH]n2)c1 +2568,2022.0,CHEMBL4297223,Small molecule,MITAPIVAT SULFATE,O.O.O.O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1.O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1.O=S(=O)(O)O +2569,2021.0,CHEMBL4297334,Small molecule,PIFLUFOLASTAT F18,O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc([18F])nc1)C(=O)O)C(=O)O +2570,2021.0,CHEMBL4297403,Small molecule,MELPHALAN FLUFENAMIDE HYDROCHLORIDE,CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1.Cl +2571,2021.0,CHEMBL4297412,Small molecule,PAFOLACIANINE,CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)[O-])cc3)/C(=C/C=C3\N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.[H+].[H+].[H+].[H+] +2572,2018.0,CHEMBL4297503,Small molecule,BALOXAVIR MARBOXIL,COC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O +2573,2021.0,CHEMBL4297513,Small molecule,IBREXAFUNGERP,CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)(C)C)[C@H](n4ncnc4-c4ccncc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O +2574,2020.0,CHEMBL4297516,Small molecule,LURBINECTEDIN,COc1ccc2[nH]c3c(c2c1)CCN[C@]31CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4 +2575,2022.0,CHEMBL4297517,Small molecule,MAVACAMTEN,CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O +2576,2020.0,CHEMBL4297522,Small molecule,PEMIGATINIB,CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21 +2577,2020.0,CHEMBL4297526,Small molecule,REMIMAZOLAM,COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21 +2578,2020.0,CHEMBL4297528,Small molecule,RISDIPLAM,Cc1cn2nc(-c3cc(=O)n4cc(N5CCNC6(CC6)C5)ccc4n3)cc(C)c2n1 +2579,2018.0,CHEMBL4297534,Small molecule,GLASDEGIB MALEATE,CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1.O=C(O)/C=C\C(=O)O +2580,2020.0,CHEMBL4297585,Small molecule,TRIHEPTANOIN,CCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCC +2581,2021.0,CHEMBL4297588,Small molecule,ODEVIXIBAT,CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](CC)C(=O)O)c3ccc(O)cc3)cc2S(=O)(=O)N1 +2582,2022.0,CHEMBL4297590,Small molecule,DARIDOREXANT,COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1 +2583,2019.0,CHEMBL4297620,Small molecule,SOLRIAMFETOL,NC(=O)OC[C@H](N)Cc1ccccc1 +2584,2022.0,CHEMBL4297666,Small molecule,OMIDENEPAG ISOPROPYL,CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1 +2585,2019.0,CHEMBL4298128,Small molecule,ELEXACAFTOR,Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1N1C[C@@H](C)CC1(C)C +2586,2021.0,CHEMBL4298139,Small molecule,SERDEXMETHYLPHENIDATE CHLORIDE,COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1C(=O)OC[n+]1cccc(C(=O)N[C@@H](CO)C(=O)O)c1.[Cl-] +2587,2019.0,CHEMBL4298150,Small molecule,SIPONIMOD FUMARATE,CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1.CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1.O=C(O)/C=C/C(=O)O +2588,2021.0,CHEMBL4298168,Small molecule,IBREXAFUNGERP CITRATE,CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)(C)C)[C@H](n4ncnc4-c4ccncc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O +2589,2021.0,CHEMBL4299851,Small molecule,PIFLUFOLASTAT,O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(F)nc1)C(=O)O)C(=O)O +2590,2022.0,CHEMBL4299940,Small molecule,MITAPIVAT,O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1 +2591,2021.0,CHEMBL4301162,Small molecule,SERDEXMETHYLPHENIDATE,COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1C(=O)OC[n+]1cccc(C(=O)N[C@@H](CO)C(=O)O)c1 +2592,2019.0,CHEMBL4301898,Small molecule,E133,CCOc1ccc(Nc2ccc(/C(=C3/C=C/C(=[N+](/CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)O)c4)cc3C)cc2)cc1 +2593,2021.0,CHEMBL4303060,Small molecule,MELPHALAN FLUFENAMIDE,CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1 +2594,1998.0,CHEMBL4303288,Small molecule,ABACAVIR SULFATE,Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1.Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1.O=S(=O)(O)O +2595,2022.0,CHEMBL4435170,Small molecule,DEUCRAVACITINIB,[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC +2596,2021.0,CHEMBL4535757,Small molecule,SOTORASIB,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +2597,2020.0,CHEMBL4559134,Small molecule,SELPERCATINIB,COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1 +2598,2020.0,CHEMBL4582651,Small molecule,PRALSETINIB,CO[C@]1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CC[C@H](c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1 +2599,2021.0,CHEMBL4585668,Small molecule,BELZUTIFAN,CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@H](F)[C@@H]2F +2600,2011.0,CHEMBL4594217,Small molecule,CANAGLIFLOZIN,Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1.O +2601,2017.0,CHEMBL4594250,Small molecule,NETARSUDIL,Cc1ccc(C(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1 +2602,2017.0,CHEMBL4594251,Small molecule,NETARSUDIL DIMESYLATE,CS(=O)(=O)O.CS(=O)(=O)O.Cc1ccc(C(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1 +2603,2020.0,CHEMBL4594260,Small molecule,TAZEMETOSTAT HYDROBROMIDE,Br.CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +2604,2020.0,CHEMBL4594261,Small molecule,FLUOROESTRADIOL F-18,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H]([18F])[C@@H]2O +2605,2019.0,CHEMBL4594262,Small molecule,AMLODIPINE BENZOATE,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=C(O)c1ccccc1 +2606,2020.0,CHEMBL4594271,Small molecule,BEROTRALSTAT,N#Cc1cccc(C(NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1 +2607,2020.0,CHEMBL4594272,Small molecule,BEROTRALSTAT HYDROCHLORIDE,Cl.Cl.N#Cc1cccc(C(NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1 +2608,2019.0,CHEMBL4594288,Small molecule,LEVAMLODIPINE MALEATE,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl.O=C(O)/C=C\C(=O)O +2609,2021.0,CHEMBL4594292,Small molecule,TEPOTINIB HYDROCHLORIDE,CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1.Cl.O +2610,2022.0,CHEMBL4594293,Small molecule,ACALABRUTINIB MALEATE,CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\C(=O)O +2611,2021.0,CHEMBL4594300,Small molecule,FOSDENOPTERIN HYDROBROMIDE,Br.Nc1nc(=O)c2c([nH]1)N[C@@H]1O[C@@H]3COP(=O)(O)O[C@@H]3C(O)(O)[C@@H]1N2.O.O +2612,2020.0,CHEMBL4594301,Small molecule,REMIMAZOLAM BESYLATE,COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21.O=S(=O)(O)c1ccccc1 +2613,2021.0,CHEMBL4594383,Small molecule,PAFOLACIANINE SODIUM,CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)[O-])cc3)/C(=C/C=C3\N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+].[Na+].[Na+] +2614,2020.0,CHEMBL4594393,Small molecule,CALCIUM OXYBATE,O=C([O-])CCCO.O=C([O-])CCCO.[Ca+2] +2615,2020.0,CHEMBL4594394,Small molecule,MAGNESIUM OXYBATE,O=C([O-])CCCO.O=C([O-])CCCO.[Mg+2] +2616,2020.0,CHEMBL4594395,Small molecule,POTASSIUM OXYBATE,O=C([O-])CCCO.[K+] +2617,2022.0,CHEMBL4596392,Small molecule,DEUCRAVACITINIB,CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC +2618,2022.0,CHEMBL4650216,Small molecule,DARIDOREXANT HYDROCHLORIDE,COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl +2619,2021.0,CHEMBL4650272,Small molecule,TRILACICLIB DIHYDROCHLORIDE,CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1.Cl.Cl +2620,2021.0,CHEMBL4650319,Small molecule,MOBOCERTINIB,C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +2621,2021.0,CHEMBL4802130,Small molecule,BELUMOSUDIL MESYLATE,CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1.CS(=O)(=O)O +2622,2021.0,CHEMBL4802239,Small molecule,MOBOCERTINIB SUCCINATE,C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.O=C(O)CCC(=O)O +2623,2015.0,CHEMBL5095048,Small molecule,AMPHETAMINE ASPARTATE/DEXTROAMPHETAMINE SULFATE,CC(N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.NC(CC(=O)O)C(=O)O.O=S(=O)(O)O +2624,2022.0,CHEMBL5095049,Small molecule,PACRITINIB CITRATE,C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O +2625,2021.0,CHEMBL5095050,Small molecule,FINGOLIMOD LAURYL SULFATE,CCCCCCCCCCCCOS(=O)(=O)O.CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1 +2626,2022.0,CHEMBL5095051,Small molecule,VENLAFAXINE BESYLATE,COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1ccccc1 +2627,2015.0,CHEMBL5095505,Small molecule,AMPHETAMINE/DEXTROAMPHETAMINE,CC(N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1ccccc1 From c67d017c813d0c0ec1b3bbe90b5c00d9bde673b3 Mon Sep 17 00:00:00 2001 From: Shawn Whitfield <80531166+stwhitfield@users.noreply.github.com> Date: Mon, 16 Oct 2023 14:56:02 -0400 Subject: [PATCH 06/15] add notebooks folder and get_chembl_approved_drugs --- notebooks/Get_ChEMBL_Approved_Drugs.ipynb | 435 ++++++++++++++++++++++ 1 file changed, 435 insertions(+) create mode 100644 notebooks/Get_ChEMBL_Approved_Drugs.ipynb diff --git a/notebooks/Get_ChEMBL_Approved_Drugs.ipynb b/notebooks/Get_ChEMBL_Approved_Drugs.ipynb new file mode 100644 index 00000000..bd7851f8 --- /dev/null +++ b/notebooks/Get_ChEMBL_Approved_Drugs.ipynb @@ -0,0 +1,435 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "28c39f67", + "metadata": {}, + "source": [ + "Retrieve all the approved drugs from ChEMBL as well as the date of approval and the SMILES.\n" + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "id": "2dd3e4ab-5921-4422-b6c6-adf2b6801254", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "import pandas as pd\n", + "import datamol as dm\n", + "\n", + "from chembl_webresource_client.new_client import new_client as client\n" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "id": "cc2c16ee", + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "4192" + ] + }, + "execution_count": 2, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "# First, we retrieve the ChEMBL IDs for all the approved drugs (max_phase=4)\n", + "mol_ids = client.molecule.filter(max_phase=4).only([\"molecule_chembl_id\"])\n", + "mol_ids = pd.DataFrame(mol_ids)\n", + "\n", + "len(mol_ids)\n" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "id": "2744b624", + "metadata": {}, + "outputs": [ + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "f7b1a87a59644f278e7c90344e56adc8", + "version_major": 2, + 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first_approvalmolecule_chembl_idmolecule_typepref_namesmiles
01976.0CHEMBL2Small moleculePRAZOSINCOc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
11984.0CHEMBL3Small moleculeNICOTINECN1CCC[C@H]1c1cccnc1
21990.0CHEMBL4Small moleculeOFLOXACINCC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
31964.0CHEMBL5Small moleculeNALIDIXIC ACIDCCn1cc(C(=O)O)c(=O)c2ccc(C)nc21
41965.0CHEMBL6Small moleculeINDOMETHACINCOc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
\n", + "" + ], + "text/plain": [ + " first_approval molecule_chembl_id molecule_type pref_name \\\n", + "0 1976.0 CHEMBL2 Small molecule PRAZOSIN \n", + "1 1984.0 CHEMBL3 Small molecule NICOTINE \n", + "2 1990.0 CHEMBL4 Small molecule OFLOXACIN \n", + "3 1964.0 CHEMBL5 Small molecule NALIDIXIC ACID \n", + "4 1965.0 CHEMBL6 Small molecule INDOMETHACIN \n", + "\n", + " smiles \n", + "0 COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC \n", + "1 CN1CCC[C@H]1c1cccnc1 \n", + "2 CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 \n", + "3 CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21 \n", + "4 COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 " + ] + }, + "execution_count": 3, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "# Now retrieve other columns of interest\n", + "\n", + "columns = [\"molecule_chembl_id\", \"pref_name\", \"first_approval\", \"molecule_structures\", \"molecule_type\"]\n", + "\n", + "\n", + "def _get_mol(molecule_chembl_id):\n", + " mols = client.molecule.filter(molecule_chembl_id=molecule_chembl_id).only(columns)\n", + " assert len(mols) == 1\n", + " mol = mols[0]\n", + "\n", + " if mol.get(\"molecule_structures\") is not None and \"canonical_smiles\" in mol.get(\n", + " \"molecule_structures\", []\n", + " ):\n", + " mol[\"smiles\"] = mol[\"molecule_structures\"][\"canonical_smiles\"]\n", + "\n", + " if \"molecule_structures\" in mol:\n", + " del mol[\"molecule_structures\"]\n", + "\n", + " return pd.Series(mol)\n", + "\n", + "\n", + "mols = dm.parallelized(\n", + " _get_mol,\n", + " mol_ids[\"molecule_chembl_id\"],\n", + " n_jobs=256,\n", + " scheduler=\"threads\",\n", + " progress=True,\n", + ")\n", + "mols = pd.DataFrame(mols)\n", + "\n", + "mols.head()\n" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "id": "240561e0", + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
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first_approvalmolecule_chembl_idmolecule_typepref_namesmiles
01976.0CHEMBL2Small moleculePRAZOSINCOc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
11984.0CHEMBL3Small moleculeNICOTINECN1CCC[C@H]1c1cccnc1
21990.0CHEMBL4Small moleculeOFLOXACINCC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
31964.0CHEMBL5Small moleculeNALIDIXIC ACIDCCn1cc(C(=O)O)c(=O)c2ccc(C)nc21
41965.0CHEMBL6Small moleculeINDOMETHACINCOc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
..................
26232015.0CHEMBL5095048Small moleculeAMPHETAMINE ASPARTATE/DEXTROAMPHETAMINE SULFATECC(N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1...
26242022.0CHEMBL5095049Small moleculePACRITINIB CITRATEC1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc...
26252021.0CHEMBL5095050Small moleculeFINGOLIMOD LAURYL SULFATECCCCCCCCCCCCOS(=O)(=O)O.CCCCCCCCc1ccc(CCC(N)(C...
26262022.0CHEMBL5095051Small moleculeVENLAFAXINE BESYLATECOc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1c...
26272015.0CHEMBL5095505Small moleculeAMPHETAMINE/DEXTROAMPHETAMINECC(N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1...
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2628 rows × 5 columns

\n", + "
" + ], + "text/plain": [ + " first_approval molecule_chembl_id molecule_type \\\n", + "0 1976.0 CHEMBL2 Small molecule \n", + "1 1984.0 CHEMBL3 Small molecule \n", + "2 1990.0 CHEMBL4 Small molecule \n", + "3 1964.0 CHEMBL5 Small molecule \n", + "4 1965.0 CHEMBL6 Small molecule \n", + "... ... ... ... \n", + "2623 2015.0 CHEMBL5095048 Small molecule \n", + "2624 2022.0 CHEMBL5095049 Small molecule \n", + "2625 2021.0 CHEMBL5095050 Small molecule \n", + "2626 2022.0 CHEMBL5095051 Small molecule \n", + "2627 2015.0 CHEMBL5095505 Small molecule \n", + "\n", + " pref_name \\\n", + "0 PRAZOSIN \n", + "1 NICOTINE \n", + "2 OFLOXACIN \n", + "3 NALIDIXIC ACID \n", + "4 INDOMETHACIN \n", + "... ... \n", + "2623 AMPHETAMINE ASPARTATE/DEXTROAMPHETAMINE SULFATE \n", + "2624 PACRITINIB CITRATE \n", + "2625 FINGOLIMOD LAURYL SULFATE \n", + "2626 VENLAFAXINE BESYLATE \n", + "2627 AMPHETAMINE/DEXTROAMPHETAMINE \n", + "\n", + " smiles \n", + "0 COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC \n", + "1 CN1CCC[C@H]1c1cccnc1 \n", + "2 CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 \n", + "3 CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21 \n", + "4 COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 \n", + "... ... \n", + "2623 CC(N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1... \n", + "2624 C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc... \n", + "2625 CCCCCCCCCCCCOS(=O)(=O)O.CCCCCCCCc1ccc(CCC(N)(C... \n", + "2626 COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1c... \n", + "2627 CC(N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1... \n", + "\n", + "[2628 rows x 5 columns]" + ] + }, + "execution_count": 5, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "# Let's focus on small molecules with a valid SMILES and a first approval date\n", + "mols = mols.query(\"molecule_type == 'Small molecule' & smiles.notna() & first_approval.notna()\")\n", + "mols = mols.reset_index(drop=True)\n", + "\n", + "mols" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "id": "9e2a65f0", + "metadata": {}, + "outputs": [], + "source": [ + "# Save as Parquet\n", + "mols.to_parquet(\"../docs/tutorials/data/chembl_approved_drugs.parquet\", index=False)" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "medchem", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.11.4" + }, + "widgets": { + "application/vnd.jupyter.widget-state+json": { + "state": {}, + "version_major": 2, + "version_minor": 0 + } + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} From 4c3411166102f8ac131c3d426d1e48384c97db3b Mon Sep 17 00:00:00 2001 From: Shawn Whitfield <80531166+stwhitfield@users.noreply.github.com> Date: Mon, 16 Oct 2023 15:45:14 -0400 Subject: [PATCH 07/15] Update __init__.py Update chembl_drugs to use chembl approved drugs. --- datamol/data/__init__.py | 10 +++++++--- 1 file changed, 7 insertions(+), 3 deletions(-) diff --git a/datamol/data/__init__.py b/datamol/data/__init__.py index a13718e3..30336675 100644 --- a/datamol/data/__init__.py +++ b/datamol/data/__init__.py @@ -194,12 +194,16 @@ def chembl_drugs(as_df: Literal[False] = False) -> List[Mol]: def chembl_drugs(as_df: bool = True) -> Union[List[Mol], pd.DataFrame]: - """A list of ~2k molecules from ChEMBL (all drugs). + """A list of ~2.5k molecules from ChEMBL (all approved drugs) in SMILES format. + Includes metadata indicating year of first approval, molecule chembl id, molecule type and pref_name. - Originally, proposed by Patrick Walters at . + List was generated with Get_ChEMBL_Approved_Drugs.ipynb, originally from medchem repo https://github.com/datamol-io/medchem/tree/e03ab8087592754645ffe12986a98b344f594547 + This notebook works with the chembl_webresource_client api to collect chembl IDs and metadata, then focuses on small molecules with valid SMILES and first approval date. + Notebook can be found in datamol ./notebooks/ + Resulting file converted from parquet to csv using pandas (read_parquet -> to_csv). """ - with open_datamol_data_file("chembl_drugs.csv") as f: + with open_datamol_data_file("chembl_approved_drugs.csv") as f: data = pd.read_csv(f) if not as_df: From 1d1cb9e577f87d949b78515edce2dad996aa4547 Mon Sep 17 00:00:00 2001 From: Shawn Whitfield <80531166+stwhitfield@users.noreply.github.com> Date: Mon, 16 Oct 2023 16:01:52 -0400 Subject: [PATCH 08/15] fix chembl_approved_drugs.csv fix Unnamed:0 column header --- datamol/data/chembl_approved_drugs.csv | 5258 ++++++++++++------------ 1 file changed, 2629 insertions(+), 2629 deletions(-) diff --git a/datamol/data/chembl_approved_drugs.csv b/datamol/data/chembl_approved_drugs.csv index 9659fc8e..dc5c1e3f 100644 --- a/datamol/data/chembl_approved_drugs.csv +++ b/datamol/data/chembl_approved_drugs.csv @@ -1,2629 +1,2629 @@ -,first_approval,molecule_chembl_id,molecule_type,pref_name,smiles -0,1976.0,CHEMBL2,Small molecule,PRAZOSIN,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC -1,1984.0,CHEMBL3,Small molecule,NICOTINE,CN1CCC[C@H]1c1cccnc1 -2,1990.0,CHEMBL4,Small molecule,OFLOXACIN,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 -3,1964.0,CHEMBL5,Small molecule,NALIDIXIC ACID,CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21 -4,1965.0,CHEMBL6,Small molecule,INDOMETHACIN,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 -5,1986.0,CHEMBL403,Small molecule,SULBACTAM,CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O -6,1993.0,CHEMBL404,Small molecule,TAZOBACTAM,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O -7,1987.0,CHEMBL8,Small molecule,CIPROFLOXACIN,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O -8,1986.0,CHEMBL9,Small molecule,NORFLOXACIN,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 -9,1955.0,CHEMBL405,Small molecule,AMPHETAMINE,CC(N)Cc1ccccc1 -10,1986.0,CHEMBL6622,Small molecule,ISOSORBIDE DINITRATE,O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-] -11,1959.0,CHEMBL11,Small molecule,IMIPRAMINE,CN(C)CCCN1c2ccccc2CCc2ccccc21 -12,1983.0,CHEMBL406,Small molecule,INDAPAMIDE,CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 -13,1991.0,CHEMBL407,Small molecule,FLUMAZENIL,CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2 -14,1997.0,CHEMBL408,Small molecule,TROGLITAZONE,Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2 -15,1995.0,CHEMBL409,Small molecule,BICALUTAMIDE,CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 -16,1963.0,CHEMBL12,Small molecule,DIAZEPAM,CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21 -17,1978.0,CHEMBL13,Small molecule,METOPROLOL,COCCc1ccc(OCC(O)CNC(C)C)cc1 -18,1973.0,CHEMBL411,Small molecule,DIETHYLSTILBESTROL,CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1 -19,1956.0,CHEMBL267936,Small molecule,MECAMYLAMINE,CNC1(C)C2CCC(C2)C1(C)C -20,1972.0,CHEMBL14,Small molecule,CARBACHOL,C[N+](C)(C)CCOC(N)=O.[Cl-] -21,1953.0,CHEMBL16,Small molecule,PHENYTOIN,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1 -22,1999.0,CHEMBL413,Small molecule,SIROLIMUS,CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C -23,1994.0,CHEMBL269732,Small molecule,TACROLIMUS,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC -24,1989.0,CHEMBL415,Small molecule,CLOMIPRAMINE,CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21 -25,1954.0,CHEMBL416,Small molecule,METHOXSALEN,COc1c2occc2cc2ccc(=O)oc12 -26,1958.0,CHEMBL17,Small molecule,DICHLORPHENAMIDE,NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 -27,1982.0,CHEMBL18,Small molecule,ETHOXZOLAMIDE,CCOc1ccc2nc(S(N)(=O)=O)sc2c1 -28,1999.0,CHEMBL417,Small molecule,EPIRUBICIN,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 -29,1959.0,CHEMBL19,Small molecule,METHAZOLAMIDE,CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C -30,1953.0,CHEMBL20,Small molecule,ACETAZOLAMIDE,CC(=O)Nc1nnc(S(N)(=O)=O)s1 -31,1969.0,CHEMBL419,Small molecule,MAFENIDE,NCc1ccc(S(N)(=O)=O)cc1 -32,1985.0,CHEMBL21,Small molecule,SULFANILAMIDE,Nc1ccc(S(N)(=O)=O)cc1 -33,1982.0,CHEMBL420,Small molecule,GUANABENZ,N=C(N)N/N=C/c1c(Cl)cccc1Cl -34,1973.0,CHEMBL22,Small molecule,TRIMETHOPRIM,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC -35,1981.0,CHEMBL6966,Small molecule,VERAPAMIL,COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC -36,1950.0,CHEMBL421,Small molecule,SULFASALAZINE,O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O -37,1982.0,CHEMBL23,Small molecule,DILTIAZEM,COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 -38,1981.0,CHEMBL24,Small molecule,ATENOLOL,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 -39,1950.0,CHEMBL25,Small molecule,ASPIRIN,CC(=O)Oc1ccccc1C(=O)O -40,1959.0,CHEMBL422,Small molecule,TRIFLUOPERAZINE,CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 -41,1985.0,CHEMBL423,Small molecule,BETAXOLOL,CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1 -42,1990.0,CHEMBL425,Small molecule,OLSALAZINE,O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1O -43,1967.0,CHEMBL27,Small molecule,PROPRANOLOL,CC(C)NCC(O)COc1cccc2ccccc12 -44,1949.0,CHEMBL427,Small molecule,MECHLORETHAMINE,CN(CCCl)CCCl -45,1947.0,CHEMBL29,Small molecule,BENZYLPENICILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O -46,1977.0,CHEMBL30,Small molecule,CIMETIDINE,CN/C(=N\CCSCc1nc[nH]c1C)NC#N -47,1999.0,CHEMBL31,Small molecule,GATIFLOXACIN,COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 -48,1984.0,CHEMBL429,Small molecule,LABETALOL,CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1 -49,1999.0,CHEMBL32,Small molecule,MOXIFLOXACIN,COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 -50,1996.0,CHEMBL33,Small molecule,LEVOFLOXACIN,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 -51,2003.0,CHEMBL430,Small molecule,GEMIFLOXACIN,CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN -52,1994.0,CHEMBL431,Small molecule,SPIRAPRIL,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2 -53,1996.0,CHEMBL433,Small molecule,VALPROATE SODIUM,CCCC(CCC)C(=O)[O-].[Na+] -54,1956.0,CHEMBL434,Small molecule,ISOPROTERENOL,CC(C)NCC(O)c1ccc(O)c(O)c1 -55,1959.0,CHEMBL435,Small molecule,HYDROCHLOROTHIAZIDE,NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O -56,1966.0,CHEMBL35,Small molecule,FUROSEMIDE,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl -57,1953.0,CHEMBL36,Small molecule,PYRIMETHAMINE,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 -58,1945.0,CHEMBL437,Small molecule,SULFATHIAZOLE,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 -59,1982.0,CHEMBL438,Small molecule,SULFAMERAZINE,Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1 -60,1941.0,CHEMBL439,Small molecule,SULFADIAZINE,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 -61,1982.0,CHEMBL440,Small molecule,THIAMYLAL,C=CCC1(C(C)CCC)C(=O)NC(=S)NC1=O -62,1982.0,CHEMBL441,Small molecule,THIOPENTAL,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O -63,1948.0,CHEMBL442,Small molecule,ERGOTAMINE,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21 -64,1971.0,CHEMBL38,Small molecule,TRETINOIN,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1 -65,1960.0,CHEMBL7413,Small molecule,METHOHEXITAL,C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O -66,1987.0,CHEMBL41,Small molecule,FLUOXETINE,CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1 -67,1973.0,CHEMBL443,Small molecule,SULFAMETHOXAZOLE,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1 -68,1989.0,CHEMBL42,Small molecule,CLOZAPINE,CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1 -69,1964.0,CHEMBL445,Small molecule,NORTRIPTYLINE,CNCCC=C1c2ccccc2CCc2ccccc21 -70,1949.0,CHEMBL446,Small molecule,SULFAMETHAZINE,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1 -71,1950.0,CHEMBL447,Small molecule,SECOBARBITAL,C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O -72,1973.0,CHEMBL448,Small molecule,PENTOBARBITAL,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O -73,1939.0,CHEMBL449,Small molecule,BUTABARBITAL,CCC(C)C1(CC)C(=O)NC(=O)NC1=O -74,1982.0,CHEMBL450,Small molecule,METHARBITAL,CCC1(CC)C(=O)NC(=O)N(C)C1=O -75,1960.0,CHEMBL451,Small molecule,CHLORDIAZEPOXIDE,CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1 -76,1975.0,CHEMBL452,Small molecule,CLONAZEPAM,O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1 -77,1971.0,CHEMBL453,Small molecule,SULFISOXAZOLE,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C -78,1983.0,CHEMBL454,Small molecule,BUTALBITAL,C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O -79,1945.0,CHEMBL455,Small molecule,SULFACETAMIDE,CC(=O)NS(=O)(=O)c1ccc(N)cc1 -80,1967.0,CHEMBL456,Small molecule,ETHACRYNIC ACID,C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl -81,1979.0,CHEMBL267744,Small molecule,TICRYNAFEN,O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl -82,1981.0,CHEMBL457,Small molecule,GEMFIBROZIL,Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1 -83,1991.0,CHEMBL46,Small molecule,ONDANSETRON,Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O -84,1986.0,CHEMBL49,Small molecule,BUSPIRONE,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1 -85,1962.0,CHEMBL459,Small molecule,METHYLDOPA,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O -86,1974.0,CHEMBL460,Small molecule,MOLINDONE,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2 -87,2004.0,CHEMBL53,Small molecule,APOMORPHINE,CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3 -88,1967.0,CHEMBL54,Small molecule,HALOPERIDOL,O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 -89,1984.0,CHEMBL55,Small molecule,PENTAMIDINE,N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1 -90,1986.0,CHEMBL464,Small molecule,ETRETINATE,CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C -91,1996.0,CHEMBL57,Small molecule,NEVIRAPINE,Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1 -92,1985.0,CHEMBL465,Small molecule,DRONABINOL,CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 -93,1987.0,CHEMBL58,Small molecule,MITOXANTRONE,O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21 -94,1967.0,CHEMBL467,Small molecule,HYDROXYUREA,NC(=O)NO -95,1990.0,CHEMBL61,Small molecule,PODOFILOX,COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC -96,1952.0,CHEMBL64,Small molecule,ISONIAZID,NNC(=O)c1ccncc1 -97,1998.0,CHEMBL468,Small molecule,THALIDOMIDE,O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1 -98,1989.0,CHEMBL469,Small molecule,KETOROLAC,O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O -99,1992.0,CHEMBL471,Small molecule,SOTALOL,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 -100,1984.0,CHEMBL472,Small molecule,GLYBURIDE,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1 -101,1999.0,CHEMBL473,Small molecule,DOFETILIDE,CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 -102,1975.0,CHEMBL476,Small molecule,DACARBAZINE,CN(C)/N=N/c1[nH]cnc1C(N)=O -103,1989.0,CHEMBL477,Small molecule,ADENOSINE,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O -104,1962.0,CHEMBL479,Small molecule,THIORIDAZINE,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2 -105,1995.0,CHEMBL480,Small molecule,LANSOPRAZOLE,Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1 -106,1996.0,CHEMBL481,Small molecule,IRINOTECAN,CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC -107,1984.0,CHEMBL70,Small molecule,MORPHINE,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5 -108,1952.0,CHEMBL485,Small molecule,CODEINE,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341 -109,1957.0,CHEMBL71,Small molecule,CHLORPROMAZINE,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 -110,1964.0,CHEMBL72,Small molecule,DESIPRAMINE,CNCCCN1c2ccccc2CCc2ccccc21 -111,1980.0,CHEMBL488,Small molecule,AMINOGLUTETHIMIDE,CCC1(c2ccc(N)cc2)CCC(=O)NC1=O -112,1982.0,CHEMBL74,Small molecule,CROMOLYN SODIUM,O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)[O-])cc(=O)c34)cccc2o1.[Na+].[Na+] -113,1949.0,CHEMBL76,Small molecule,CHLOROQUINE,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 -114,1992.0,CHEMBL490,Small molecule,PAROXETINE,Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1 -115,1948.0,CHEMBL79,Small molecule,LIDOCAINE,CCN(CC)CC(=O)Nc1c(C)cccc1C -116,1976.0,CHEMBL492,Small molecule,ETIDOCAINE,CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C -117,1971.0,CHEMBL80,Small molecule,NALOXONE,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5 -118,1997.0,CHEMBL81,Small molecule,RALOXIFENE,O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 -119,1977.0,CHEMBL83,Small molecule,TAMOXIFEN,CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 -120,1978.0,CHEMBL493,Small molecule,BROMOCRIPTINE,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 -121,2004.0,CHEMBL494,Small molecule,ILOPROST,CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O -122,1996.0,CHEMBL84,Small molecule,TOPOTECAN,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1 -123,1993.0,CHEMBL85,Small molecule,RISPERIDONE,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2 -124,1982.0,CHEMBL428880,Small molecule,CROMOLYN,O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1 -125,1979.0,CHEMBL86,Small molecule,METOCLOPRAMIDE,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC -126,1992.0,CHEMBL428647,Small molecule,PACLITAXEL,CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O -127,1981.0,CHEMBL495,Small molecule,ALPROSTADIL,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O -128,1949.0,CHEMBL496,Small molecule,HEXACHLOROPHENE,Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl -129,1982.0,CHEMBL497,Small molecule,CLIOQUINOL,Oc1c(I)cc(Cl)c2cccnc12 -130,1959.0,CHEMBL88,Small molecule,CYCLOPHOSPHAMIDE,O=P1(N(CCCl)CCCl)NCCCO1 -131,1958.0,CHEMBL498,Small molecule,CHLORPROPAMIDE,CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1 -132,1978.0,CHEMBL499,Small molecule,TIMOLOL,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1 -133,1982.0,CHEMBL500,Small molecule,PINDOLOL,CC(C)NCC(O)COc1cccc2[nH]ccc12 -134,1953.0,CHEMBL276832,Small molecule,HYDRALAZINE,NNc1nncc2ccccc12 -135,1960.0,CHEMBL501,Small molecule,AMPHETAMINE SULFATE,CC(N)Cc1ccccc1.O=S(=O)(O)O -136,1964.0,CHEMBL267345,Small molecule,AMPHOTERICIN B,C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O -137,1939.0,CHEMBL90,Small molecule,HISTAMINE,NCCc1c[nH]cn1 -138,1974.0,CHEMBL91,Small molecule,MICONAZOLE,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 -139,1996.0,CHEMBL92,Small molecule,DOCETAXEL,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C -140,1996.0,CHEMBL93,Small molecule,ZILEUTON,CC(c1cc2ccccc2s1)N(O)C(N)=O -141,1993.0,CHEMBL95,Small molecule,TACRINE,Nc1c2c(nc3ccccc13)CCCC2 -142,1996.0,CHEMBL502,Small molecule,DONEPEZIL,COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2 -143,1987.0,CHEMBL503,Small molecule,LOVASTATIN,CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 -144,1978.0,CHEMBL504,Small molecule,DIMETHYL SULFOXIDE,C[S+](C)[O-] -145,1950.0,CHEMBL505,Small molecule,CHLORPHENIRAMINE,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 -146,1952.0,CHEMBL506,Small molecule,PRIMAQUINE,COc1cc(NC(C)CCCN)c2ncccc2c1 -147,1980.0,CHEMBL509,Small molecule,MECLOFENAMIC ACID,Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl -148,1973.0,CHEMBL511,Small molecule,PYRILAMINE,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 -149,1977.0,CHEMBL513,Small molecule,CARMUSTINE,O=NN(CCCl)C(=O)NCCCl -150,1976.0,CHEMBL514,Small molecule,LOMUSTINE,O=NN(CCCl)C(=O)NC1CCCCC1 -151,1957.0,CHEMBL515,Small molecule,CHLORAMBUCIL,O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1 -152,1961.0,CHEMBL516,Small molecule,CYPROHEPTADINE,CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1 -153,1984.0,CHEMBL12856,Small molecule,INAMRINONE,Nc1cc(-c2ccncc2)c[nH]c1=O -154,1977.0,CHEMBL517,Small molecule,DISOPYRAMIDE,CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C -155,2006.0,CHEMBL98,Small molecule,VORINOSTAT,O=C(CCCCCCC(=O)Nc1ccccc1)NO -156,1974.0,CHEMBL521,Small molecule,IBUPROFEN,CC(C)Cc1ccc(C(C)C(=O)O)cc1 -157,1982.0,CHEMBL524,Small molecule,METHOXAMINE,COc1ccc(OC)c(C(O)C(C)N)c1 -158,1989.0,CHEMBL526,Small molecule,PROPOFOL,CC(C)c1cccc(C(C)C)c1O -159,1982.0,CHEMBL527,Small molecule,PIROXICAM,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O -160,1983.0,CHEMBL528,Small molecule,CEFTIZOXIME,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 -161,1980.0,CHEMBL101,Small molecule,PHENYLBUTAZONE,CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O -162,1991.0,CHEMBL529,Small molecule,AZITHROMYCIN,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O -163,1984.0,CHEMBL530,Small molecule,AMDINOCILLIN,CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O -164,1988.0,CHEMBL531,Small molecule,PERGOLIDE,CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 -165,1964.0,CHEMBL532,Small molecule,ERYTHROMYCIN,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O -166,1995.0,CHEMBL533,Small molecule,IBUTILIDE,CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 -167,1976.0,CHEMBL103,Small molecule,PROGESTERONE,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C -168,1999.0,CHEMBL534,Small molecule,KETOTIFEN,CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1 -169,2006.0,CHEMBL535,Small molecule,SUNITINIB,CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C -170,2002.0,CHEMBL537,Small molecule,HYDROQUINONE,Oc1ccc(O)cc1 -171,1999.0,CHEMBL544,Small molecule,MEQUINOL,COc1ccc(O)cc1 -172,1975.0,CHEMBL104,Small molecule,CLOTRIMAZOLE,Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1 -173,1981.0,CHEMBL105,Small molecule,MITOMYCIN,CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 -174,1983.0,CHEMBL546,Small molecule,OXPRENOLOL,C=CCOc1ccccc1OCC(O)CNC(C)C -175,1990.0,CHEMBL106,Small molecule,FLUCONAZOLE,OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F -176,1982.0,CHEMBL547,Small molecule,ISOTRETINOIN,CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1 -177,2009.0,CHEMBL14376,Small molecule,ILOPERIDONE,COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 -178,1977.0,CHEMBL548,Small molecule,DINOPROSTONE,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O -179,2013.0,CHEMBL278020,Small molecule,NEOSTIGMINE,CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1 -180,1998.0,CHEMBL549,Small molecule,CITALOPRAM,CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 -181,1974.0,CHEMBL550,Small molecule,PILOCARPINE,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C -182,1961.0,CHEMBL107,Small molecule,COLCHICINE,COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 -183,2004.0,CHEMBL553,Small molecule,ERLOTINIB,C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1 -184,2007.0,CHEMBL554,Small molecule,LAPATINIB,CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1 -185,1968.0,CHEMBL108,Small molecule,CARBAMAZEPINE,NC(=O)N1c2ccccc2C=Cc2ccccc21 -186,1978.0,CHEMBL109,Small molecule,VALPROIC ACID,CCCC(CCC)C(=O)O -187,1992.0,CHEMBL277100,Small molecule,TEMAFLOXACIN,CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1 -188,2017.0,CHEMBL110,Small molecule,BENZNIDAZOLE,O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1 -189,1968.0,CHEMBL556,Small molecule,DEFEROXAMINE,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN -190,1985.0,CHEMBL558,Small molecule,MEXILETINE,Cc1cccc(C)c1OCC(C)N -191,1967.0,CHEMBL559,Small molecule,DEXTROTHYROXINE,N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O -192,2006.0,CHEMBL111,Small molecule,RIMONABANT,Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 -193,1984.0,CHEMBL273575,Small molecule,NOMIFENSINE,CN1Cc2c(N)cccc2C(c2ccccc2)C1 -194,1992.0,CHEMBL561,Small molecule,LOMEFLOXACIN,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21 -195,1962.0,CHEMBL562,Small molecule,GRISEOFULVIN,COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O -196,1986.0,CHEMBL563,Small molecule,FLURBIPROFEN,CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1 -197,1956.0,CHEMBL564,Small molecule,PROMAZINE,CN(C)CCCN1c2ccccc2Sc2ccccc21 -198,1967.0,CHEMBL565,Small molecule,CLOFIBRATE,CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1 -199,1968.0,CHEMBL112,Small molecule,ACETAMINOPHEN,CC(=O)Nc1ccc(O)cc1 -200,1948.0,CHEMBL113,Small molecule,CAFFEINE,Cn1c(=O)c2c(ncn2C)n(C)c1=O -201,1957.0,CHEMBL567,Small molecule,PERPHENAZINE,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 -202,1965.0,CHEMBL568,Small molecule,OXAZEPAM,O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O -203,1978.0,CHEMBL15770,Small molecule,SULINDAC,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1 -204,1978.0,CHEMBL15677,Small molecule,FENCLOFENAC,O=C(O)Cc1ccccc1Oc1ccc(Cl)cc1Cl -205,1954.0,CHEMBL569,Small molecule,PROCAINE,CCN(CC)CCOC(=O)c1ccc(N)cc1 -206,1957.0,CHEMBL570,Small molecule,TRIFLUPROMAZINE,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21 -207,1986.0,CHEMBL571,Small molecule,KETOPROFEN,CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1 -208,1953.0,CHEMBL572,Small molecule,NITROFURANTOIN,O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1 -209,1979.0,CHEMBL15870,Small molecule,INDOPROFEN,CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1 -210,1974.0,CHEMBL15891,Small molecule,LINDANE,Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl -211,1982.0,CHEMBL575,Small molecule,METHICILLIN,COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O -212,1985.0,CHEMBL578,Small molecule,ENALAPRIL,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O -213,1977.0,CHEMBL580,Small molecule,LORAZEPAM,O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O -214,2000.0,CHEMBL582,Small molecule,ISOPROPYL ALCOHOL,CC(C)O -215,1997.0,CHEMBL583,Small molecule,GREPAFLOXACIN,Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1 -216,1995.0,CHEMBL114,Small molecule,SAQUINAVIR,CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 -217,1996.0,CHEMBL115,Small molecule,INDINAVIR,CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O -218,1997.0,CHEMBL584,Small molecule,NELFINAVIR,Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C -219,1999.0,CHEMBL116,Small molecule,AMPRENAVIR,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 -220,1964.0,CHEMBL585,Small molecule,TRIAMTERENE,Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1 -221,1998.0,CHEMBL118,Small molecule,CELECOXIB,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 -222,1993.0,CHEMBL119,Small molecule,TRIMETREXATE,COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC -223,1997.0,CHEMBL588,Small molecule,FENOLDOPAM,Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1 -224,1997.0,CHEMBL589,Small molecule,ROPINIROLE,CCCN(CCC)CCc1cccc2c1CC(=O)N2 -225,1961.0,CHEMBL591,Small molecule,ETHCHLORVYNOL,C#CC(O)(/C=C/Cl)CC -226,1985.0,CHEMBL17157,Small molecule,TERFENADINE,CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 -227,1991.0,CHEMBL592,Small molecule,LEVORPHANOL,CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13 -228,1997.0,CHEMBL593,Small molecule,DELAVIRDINE,CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 -229,1997.0,CHEMBL594,Small molecule,EMEDASTINE,CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21 -230,1999.0,CHEMBL595,Small molecule,PIOGLITAZONE,CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1 -231,1968.0,CHEMBL596,Small molecule,FENTANYL,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1 -232,1999.0,CHEMBL121,Small molecule,ROSIGLITAZONE,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 -233,2021.0,CHEMBL17879,Small molecule,MARALIXIBAT CHLORIDE,CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)[C@H]1O.[Cl-] -234,2018.0,CHEMBL17860,Small molecule,LOFEXIDINE,CC(Oc1c(Cl)cccc1Cl)C1=NCCN1 -235,1952.0,CHEMBL597,Small molecule,PHENTOLAMINE,Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1 -236,2008.0,CHEMBL18442,Small molecule,PLERIXAFOR,c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1 -237,2000.0,CHEMBL599,Small molecule,MELOXICAM,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 -238,1963.0,CHEMBL600,Small molecule,ACETYLCYSTEINE,CC(=O)N[C@@H](CS)C(=O)O -239,1994.0,CHEMBL602,Small molecule,CYSTEAMINE,NCCS -240,1984.0,CHEMBL19019,Small molecule,NALTREXONE,O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 -241,1996.0,CHEMBL603,Small molecule,ZAFIRLUKAST,COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12 -242,1999.0,CHEMBL122,Small molecule,ROFECOXIB,CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1 -243,1950.0,CHEMBL605,Small molecule,PROCAINAMIDE HYDROCHLORIDE,CCN(CC)CCNC(=O)c1ccc(N)cc1.Cl -244,1988.0,CHEMBL606,Small molecule,MISOPROSTOL,CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC -245,2017.0,CHEMBL278623,Small molecule,MACIMORELIN,CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O -246,1942.0,CHEMBL607,Small molecule,MEPERIDINE,CCOC(=O)C1(c2ccccc2)CCN(C)CC1 -247,1977.0,CHEMBL608,Small molecule,PROBUCOL,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 -248,1985.0,CHEMBL609,Small molecule,TRIENTINE,NCCNCCNCCN -249,1980.0,CHEMBL19490,Small molecule,ZOMEPIRAC,Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1 -250,1987.0,CHEMBL611,Small molecule,TERAZOSIN,COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC -251,1955.0,CHEMBL612,Small molecule,DEXTROAMPHETAMINE,C[C@H](N)Cc1ccccc1 -252,2006.0,CHEMBL282724,Small molecule,SITAXENTAN,Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2 -253,1971.0,CHEMBL614,Small molecule,PYRAZINAMIDE,NC(=O)c1cnccn1 -254,1995.0,CHEMBL282042,Small molecule,SAQUINAVIR MESYLATE,CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1.CS(=O)(=O)O -255,1958.0,CHEMBL615,Small molecule,PENICILLIN V,CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O -256,1974.0,CHEMBL617,Small molecule,CEPHALOTHIN,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1 -257,2014.0,CHEMBL125,Small molecule,MILTEFOSINE,CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C -258,2000.0,CHEMBL126,Small molecule,LINEZOLID,CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 -259,1982.0,CHEMBL620,Small molecule,CLIDINIUM,C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2 -260,1996.0,CHEMBL127,Small molecule,MEROPENEM,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 -261,1981.0,CHEMBL621,Small molecule,TRAZODONE,O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12 -262,1991.0,CHEMBL622,Small molecule,ETODOLAC,CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3 -263,1994.0,CHEMBL623,Small molecule,NEFAZODONE,CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1 -264,1967.0,CHEMBL625,Small molecule,THIABENDAZOLE,c1ccc2[nH]c(-c3cscn3)nc2c1 -265,1988.0,CHEMBL626,Small molecule,NAFTIFINE,CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12 -266,1984.0,CHEMBL628,Small molecule,PENTOXIFYLLINE,CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O -267,1961.0,CHEMBL629,Small molecule,AMITRIPTYLINE,CN(C)CCC=C1c2ccccc2CCc2ccccc21 -268,1992.0,CHEMBL128,Small molecule,SUMATRIPTAN,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 -269,1989.0,CHEMBL631,Small molecule,PROPAFENONE,CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1 -270,1961.0,CHEMBL632,Small molecule,BETAMETHASONE,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO -271,1985.0,CHEMBL633,Small molecule,AMIODARONE,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1 -272,1986.0,CHEMBL634,Small molecule,ALFENTANIL,CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1 -273,1955.0,CHEMBL635,Small molecule,PREDNISONE,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO -274,2000.0,CHEMBL636,Small molecule,RIVASTIGMINE,CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1 -275,1993.0,CHEMBL637,Small molecule,VENLAFAXINE,COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1 -276,1987.0,CHEMBL129,Small molecule,ZIDOVUDINE,Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O -277,2002.0,CHEMBL638,Small molecule,VORICONAZOLE,C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F -278,1996.0,CHEMBL639,Small molecule,AZELASTINE,CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1 -279,1950.0,CHEMBL130,Small molecule,CHLORAMPHENICOL,O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl -280,1950.0,CHEMBL640,Small molecule,PROCAINAMIDE,CCN(CC)CCNC(=O)c1ccc(N)cc1 -281,2002.0,CHEMBL641,Small molecule,ATOMOXETINE,CNCC[C@@H](Oc1ccccc1C)c1ccccc1 -282,1984.0,CHEMBL642,Small molecule,ACEBUTOLOL,CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1 -283,1951.0,CHEMBL643,Small molecule,PROMETHAZINE,CC(CN1c2ccccc2Sc2ccccc21)N(C)C -284,1955.0,CHEMBL131,Small molecule,PREDNISOLONE,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO -285,1979.0,CHEMBL644,Small molecule,TRIMIPRAMINE,CC(CN(C)C)CN1c2ccccc2CCc2ccccc21 -286,1992.0,CHEMBL645,Small molecule,BISOPROLOL,CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1 -287,1978.0,CHEMBL646,Small molecule,TRIAZOLAM,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2 -288,1987.0,CHEMBL647,Small molecule,APRACLONIDINE,Nc1cc(Cl)c(N=C2NCCN2)c(Cl)c1 -289,1982.0,CHEMBL648,Small molecule,CYCLIZINE,CN1CCN(C(c2ccccc2)c2ccccc2)CC1 -290,2007.0,CHEMBL434394,Small molecule,NEBIVOLOL,OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1 -291,1979.0,CHEMBL649,Small molecule,NADOLOL,CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2 -292,1957.0,CHEMBL650,Small molecule,METHYLPREDNISOLONE,C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12 -293,1947.0,CHEMBL651,Small molecule,METHADONE,CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1 -294,1985.0,CHEMBL652,Small molecule,FLECAINIDE,O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F -295,1974.0,CHEMBL134,Small molecule,CLONIDINE,Clc1cccc(Cl)c1NC1=NCCN1 -296,1996.0,CHEMBL654,Small molecule,MIRTAZAPINE,CN1CCN2c3ncccc3Cc3ccccc3C2C1 -297,1985.0,CHEMBL655,Small molecule,MIDAZOLAM,Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2 -298,1990.0,CHEMBL22242,Small molecule,REMOXIPRIDE,CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC -299,1950.0,CHEMBL656,Small molecule,OXYCODONE,COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314 -300,1975.0,CHEMBL135,Small molecule,ESTRADIOL,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O -301,1946.0,CHEMBL657,Small molecule,DIPHENHYDRAMINE,CN(C)CCOC(c1ccccc1)c1ccccc1 -302,1984.0,CHEMBL658,Small molecule,SUFENTANIL,CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1 -303,2001.0,CHEMBL659,Small molecule,GALANTAMINE,COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2 -304,1968.0,CHEMBL660,Small molecule,AMANTADINE,NC12CC3CC(CC(C3)C1)C2 -305,1981.0,CHEMBL661,Small molecule,ALPRAZOLAM,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 -306,1980.0,CHEMBL21731,Small molecule,MAPROTILINE,CNCCCC12CCC(c3ccccc31)c1ccccc12 -307,1991.0,CHEMBL666,Small molecule,FOSCARNET,O=C(O)P(=O)(O)O -308,1973.0,CHEMBL667,Small molecule,ACETYLCHOLINE,CC(=O)OCC[N+](C)(C)C -309,1963.0,CHEMBL137,Small molecule,METRONIDAZOLE,Cc1ncc([N+](=O)[O-])n1CCO -310,1967.0,CHEMBL668,Small molecule,PROTRIPTYLINE,CNCCCC1c2ccccc2C=Cc2ccccc21 -311,1977.0,CHEMBL669,Small molecule,CYCLOBENZAPRINE,CN(C)CCC=C1c2ccccc2C=Cc2ccccc21 -312,1959.0,CHEMBL671,Small molecule,THIOTEPA,S=P(N1CC1)(N1CC1)N1CC1 -313,1993.0,CHEMBL672,Small molecule,FENOFIBRATE,CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1 -314,1982.0,CHEMBL673,Small molecule,PARGYLINE,C#CCN(C)Cc1ccccc1 -315,1995.0,CHEMBL675,Small molecule,ALENDRONATE SODIUM,NCCCC(O)(P(=O)([O-])O)P(=O)(O)O.[Na+] -316,1960.0,CHEMBL677,Small molecule,LEVONORDEFRIN,C[C@H](N)[C@H](O)c1ccc(O)c(O)c1 -317,1976.0,CHEMBL679,Small molecule,EPINEPHRINE,CNC[C@H](O)c1ccc(O)c(O)c1 -318,1979.0,CHEMBL680,Small molecule,CEFACLOR,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1 -319,1982.0,CHEMBL681,Small molecule,ETOMIDATE,CCOC(=O)c1cncn1[C@H](C)c1ccccc1 -320,1982.0,CHEMBL682,Small molecule,AMODIAQUINE,CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O -321,1950.0,CHEMBL684,Small molecule,DIETHYLCARBAMAZINE,CCN(CC)C(=O)N1CCN(C)CC1 -322,1974.0,CHEMBL685,Small molecule,MEBENDAZOLE,COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1 -323,1988.0,CHEMBL139,Small molecule,DICLOFENAC,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl -324,1967.0,CHEMBL686,Small molecule,MEFENAMIC ACID,Cc1cccc(Nc2ccccc2C(=O)O)c1C -325,1968.0,CHEMBL688,Small molecule,FENTANYL CITRATE,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O -326,1991.0,CHEMBL690,Small molecule,PRAVASTATIN SODIUM,CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.[Na+] -327,2001.0,CHEMBL691,Small molecule,ETHINYL ESTRADIOL,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C -328,2010.0,CHEMBL284348,Small molecule,DALFAMPRIDINE,Nc1ccncc1 -329,1982.0,CHEMBL692,Small molecule,GLYCERIN,OCC(O)CO -330,1946.0,CHEMBL695,Small molecule,TRIMETHADIONE,CN1C(=O)OC(C)(C)C1=O -331,1960.0,CHEMBL696,Small molecule,ETHOSUXIMIDE,CCC1(C)CC(=O)NC1=O -332,1957.0,CHEMBL697,Small molecule,METHSUXIMIDE,CN1C(=O)CC(C)(c2ccccc2)C1=O -333,2005.0,CHEMBL698,Small molecule,TETRACAINE,CCCCNc1ccc(C(=O)OCCN(C)C)cc1 -334,1939.0,CHEMBL700,Small molecule,SULFAPYRIDINE,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 -335,1977.0,CHEMBL701,Small molecule,BACLOFEN,NCC(CC(=O)O)c1ccc(Cl)cc1 -336,1981.0,CHEMBL702,Small molecule,PIPERACILLIN,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O -337,1952.0,CHEMBL703,Small molecule,SUXAMETHONIUM,C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C -338,1987.0,CHEMBL704,Small molecule,MESALAMINE,Nc1ccc(O)c(C(=O)O)c1 -339,1999.0,CHEMBL705,Small molecule,ALITRETINOIN,CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1 -340,1990.0,CHEMBL706,Small molecule,CETYL ALCOHOL,CCCCCCCCCCCCCCCCO -341,2008.0,CHEMBL24778,Small molecule,SILODOSIN,C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F -342,2012.0,CHEMBL282468,Small molecule,CHOLINE CHLORIDE,C[N+](C)(C)CCO.[Cl-] -343,1990.0,CHEMBL707,Small molecule,DOXAZOSIN,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC -344,2011.0,CHEMBL24828,Small molecule,VANDETANIB,COc1cc2/c(=N/c3ccc(Br)cc3F)nc[nH]c2cc1OCC1CCN(C)CC1 -345,2001.0,CHEMBL708,Small molecule,ZIPRASIDONE,O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1 -346,2003.0,CHEMBL709,Small molecule,ALFUZOSIN,COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC -347,1992.0,CHEMBL710,Small molecule,FINASTERIDE,CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C -348,1982.0,CHEMBL711,Small molecule,PHENINDIONE,O=C1c2ccccc2C(=O)C1c1ccccc1 -349,1957.0,CHEMBL712,Small molecule,ANISINDIONE,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1 -350,2005.0,CHEMBL713,Small molecule,ENTECAVIR,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21 -351,1995.0,CHEMBL141,Small molecule,LAMIVUDINE,Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1 -352,1981.0,CHEMBL714,Small molecule,ALBUTEROL,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1 -353,1996.0,CHEMBL715,Small molecule,OLANZAPINE,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 -354,1997.0,CHEMBL716,Small molecule,QUETIAPINE,OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1 -355,1959.0,CHEMBL717,Small molecule,MEDROXYPROGESTERONE ACETATE,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C -356,1987.0,CHEMBL719,Small molecule,MUPIROCIN,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O -357,2009.0,CHEMBL720,Small molecule,BENZYL ALCOHOL,OCc1ccccc1 -358,1995.0,CHEMBL723,Small molecule,CARVEDILOL,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12 -359,1966.0,CHEMBL727,Small molecule,THIOGUANINE,Nc1nc2[nH]cnc2c(=S)[nH]1 -360,1990.0,CHEMBL27193,Small molecule,DILEVALOL,C[C@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1 -361,1956.0,CHEMBL728,Small molecule,PROCHLORPERAZINE,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 -362,2000.0,CHEMBL729,Small molecule,LOPINAVIR,Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O -363,1981.0,CHEMBL730,Small molecule,NITROGLYCERIN,O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-] -364,1983.0,CHEMBL734,Small molecule,ACETOHYDROXAMIC ACID,CC(=O)NO -365,1982.0,CHEMBL738,Small molecule,THIOPENTAL SODIUM,CCCC(C)C1(CC)C(=O)[N-]C(=S)NC1=O.[Na+] -366,1960.0,CHEMBL30219,Small molecule,METHOHEXITAL SODIUM,C=CCC1(C(C)C#CCC)C(=O)N=C([O-])N(C)C1=O.[Na+] -367,1994.0,CHEMBL741,Small molecule,LAMOTRIGINE,Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1 -368,1970.0,CHEMBL742,Small molecule,KETAMINE,CNC1(c2ccccc2Cl)CCCCC1=O -369,1995.0,CHEMBL744,Small molecule,RILUZOLE,Nc1nc2ccc(OC(F)(F)F)cc2s1 -370,1992.0,CHEMBL746,Small molecule,NEDOCROMIL,CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12 -371,1964.0,CHEMBL748,Small molecule,PRALIDOXIME CHLORIDE,C[n+]1ccccc1/C=N/O.[Cl-] -372,2000.0,CHEMBL750,Small molecule,ZONISAMIDE,NS(=O)(=O)Cc1noc2ccccc12 -373,1997.0,CHEMBL751,Small molecule,BROMFENAC SODIUM,Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1.[Na+] -374,1953.0,CHEMBL753,Small molecule,PHENOXYBENZAMINE,CC(COc1ccccc1)N(CCCl)Cc1ccccc1 -375,1991.0,CHEMBL754,Small molecule,FOSCARNET SODIUM,O=C([O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+] -376,1997.0,CHEMBL760,Small molecule,ANAGRELIDE,O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1 -377,1971.0,CHEMBL761,Small molecule,NAPHAZOLINE,c1ccc2c(CC3=NCCN3)cccc2c1 -378,1986.0,CHEMBL762,Small molecule,OXYMETAZOLINE,Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1 -379,1960.0,CHEMBL765,Small molecule,GUANETHIDINE,N=C(N)NCCN1CCCCCCC1 -380,1985.0,CHEMBL766,Small molecule,CILASTATIN,CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O -381,1986.0,CHEMBL768,Small molecule,ESMOLOL,COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1 -382,1985.0,CHEMBL770,Small molecule,TOLAZOLINE,c1ccc(CC2=NCCN2)cc1 -383,1964.0,CHEMBL771,Small molecule,CYCLOSERINE,N[C@@H]1CONC1=O -384,1985.0,CHEMBL148,Small molecule,IMIPENEM,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 -385,1960.0,CHEMBL772,Small molecule,RESERPINE,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC -386,1973.0,CHEMBL776,Small molecule,METAPROTERENOL,CC(C)NCC(O)c1cc(O)cc(O)c1 -387,1984.0,CHEMBL777,Small molecule,CLAVULANIC ACID,O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21 -388,1999.0,CHEMBL778,Small molecule,DEXMEDETOMIDINE,Cc1cccc([C@H](C)c2c[nH]cn2)c1C -389,2003.0,CHEMBL779,Small molecule,TADALAFIL,CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O -390,1978.0,CHEMBL33986,Small molecule,BUTORPHANOL,Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3 -391,2004.0,CHEMBL780,Small molecule,PENTETIC ACID,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O -392,1973.0,CHEMBL781,Small molecule,MAZINDOL,OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21 -393,1961.0,CHEMBL782,Small molecule,TOLBUTAMIDE,CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1 -394,2000.0,CHEMBL783,Small molecule,NATEGLINIDE,CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1 -395,1977.0,CHEMBL786,Small molecule,TAMOXIFEN CITRATE,CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O -396,1998.0,CHEMBL787,Small molecule,MONTELUKAST,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 -397,1963.0,CHEMBL788,Small molecule,IDOXURIDINE,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I -398,1964.0,CHEMBL36506,Small molecule,NOVOBIOCIN,CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C -399,1996.0,CHEMBL152,Small molecule,CIDOFOVIR,Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1 -400,1976.0,CHEMBL790,Small molecule,CHLORHEXIDINE,N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1 -401,1955.0,CHEMBL796,Small molecule,METHYLPHENIDATE,COC(=O)C(c1ccccc1)C1CCCCN1 -402,1990.0,CHEMBL285674,Small molecule,ESTAZOLAM,Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2 -403,1982.0,CHEMBL797,Small molecule,PHENSUXIMIDE,CN1C(=O)CC(c2ccccc2)C1=O -404,1953.0,CHEMBL34259,Small molecule,METHOTREXATE,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 -405,1999.0,CHEMBL799,Small molecule,CILOSTAZOL,O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1 -406,1979.0,CHEMBL802,Small molecule,MINOXIDIL,Nc1cc(N2CCCCC2)nc(N)[n+]1[O-] -407,1976.0,CHEMBL154,Small molecule,NAPROXEN,COc1ccc2cc([C@H](C)C(=O)O)ccc2c1 -408,1989.0,CHEMBL416956,Small molecule,MEFLOQUINE,OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1 -409,1969.0,CHEMBL803,Small molecule,CYTARABINE,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 -410,1989.0,CHEMBL806,Small molecule,FLUTAMIDE,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 -411,2003.0,CHEMBL807,Small molecule,MEMANTINE,CC12CC3CC(C)(C1)CC(N)(C3)C2 -412,1982.0,CHEMBL808,Small molecule,ECONAZOLE,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 -413,1991.0,CHEMBL809,Small molecule,SERTRALINE,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 -414,1999.0,CHEMBL810,Small molecule,TEMOZOLOMIDE,Cn1nnc2c(C(N)=O)ncn2c1=O -415,1957.0,CHEMBL811,Small molecule,BROMPHENIRAMINE,CN(C)CCC(c1ccc(Br)cc1)c1ccccn1 -416,1955.0,CHEMBL812,Small molecule,PYRIDOSTIGMINE BROMIDE,CN(C)C(=O)Oc1ccc[n+](C)c1.[Br-] -417,1997.0,CHEMBL813,Small molecule,EPROSARTAN,CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1 -418,1993.0,CHEMBL289469,Small molecule,GRANISETRON,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2 -419,1994.0,CHEMBL814,Small molecule,FLUVOXAMINE,COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1 -420,1982.0,CHEMBL815,Small molecule,DINOPROST,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O -421,2009.0,CHEMBL38827,Small molecule,LUMEFANTRINE,CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1 -422,1966.0,CHEMBL817,Small molecule,TOLAZAMIDE,Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1 -423,1994.0,CHEMBL818,Small molecule,IOBENGUANE,N=C(N)NCc1cccc(I)c1 -424,1971.0,CHEMBL819,Small molecule,OXACILLIN,Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O -425,2020.0,CHEMBL290960,Small molecule,NIFURTIMOX,CC1CS(=O)(=O)CCN1/N=C/c1ccc([N+](=O)[O-])o1 -426,1954.0,CHEMBL820,Small molecule,BUSULFAN,CS(=O)(=O)OCCCCOS(C)(=O)=O -427,1939.0,CHEMBL821,Small molecule,GUANIDINE,N=C(N)N -428,1992.0,CHEMBL822,Small molecule,TERBINAFINE,CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12 -429,1991.0,CHEMBL826,Small molecule,ENOXACIN,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21 -430,1982.0,CHEMBL829,Small molecule,METHYLPROMAZINE,CC(CN(C)C)CN1c2ccccc2Sc2ccccc21 -431,1952.0,CHEMBL43128,Small molecule,PRIMAQUINE PHOSPHATE,COc1cc(NC(C)CCCN)c2ncccc2c1.O=P(O)(O)O.O=P(O)(O)O -432,1990.0,CHEMBL830,Small molecule,EFLORNITHINE,NCCCC(N)(C(=O)O)C(F)F -433,1975.0,CHEMBL831,Small molecule,LOXAPINE,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1 -434,1959.0,CHEMBL832,Small molecule,SULFINPYRAZONE,O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1 -435,1991.0,CHEMBL833,Small molecule,TICLOPIDINE,Clc1ccccc1CN1CCc2sccc2C1 -436,2017.0,CHEMBL290916,Small molecule,EDARAVONE,CC1=NN(c2ccccc2)C(=O)C1 -437,1991.0,CHEMBL834,Small molecule,PAMIDRONIC ACID,NCCC(O)(P(=O)(O)O)P(=O)(O)O -438,1997.0,CHEMBL836,Small molecule,TAMSULOSIN,CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1 -439,1986.0,CHEMBL158,Small molecule,AZTREONAM,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O -440,1985.0,CHEMBL44354,Small molecule,CEFTAZIDIME,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O -441,1991.0,CHEMBL838,Small molecule,BENAZEPRIL,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O -442,2011.0,CHEMBL41355,Small molecule,EZOGABINE,CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N -443,2010.0,CHEMBL288441,Small molecule,BOSUTINIB,COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl -444,1988.0,CHEMBL839,Small molecule,CARTEOLOL,CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2 -445,1976.0,CHEMBL841,Small molecule,LOPERAMIDE,CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 -446,1958.0,CHEMBL842,Small molecule,CHLOROTHIAZIDE,NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O -447,1999.0,CHEMBL843,Small molecule,ROSIGLITAZONE MALEATE,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O -448,1996.0,CHEMBL844,Small molecule,BRIMONIDINE,Brc1c(NC2=NCCN2)ccc2nccnc12 -449,2013.0,CHEMBL43452,Small molecule,POMALIDOMIDE,Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O -450,1978.0,CHEMBL846,Small molecule,CALCITRIOL,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O -451,1980.0,CHEMBL847,Small molecule,OXAMNIQUINE,CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1 -452,2005.0,CHEMBL848,Small molecule,LENALIDOMIDE,Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O -453,1997.0,CHEMBL849,Small molecule,TRICLOSAN,Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl -454,1996.0,CHEMBL850,Small molecule,SPARFLOXACIN,C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1 -455,1964.0,CHEMBL852,Small molecule,MELPHALAN,N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O -456,1992.0,CHEMBL853,Small molecule,ZALCITABINE,Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1 -457,1983.0,CHEMBL855,Small molecule,TRIPROLIDINE,Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1 -458,1988.0,CHEMBL296419,Small molecule,ASTEMIZOLE,COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 -459,2009.0,CHEMBL46740,Small molecule,BAZEDOXIFENE,Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12 -460,1954.0,CHEMBL856,Small molecule,PRIMIDONE,CCC1(c2ccccc2)C(=O)NCNC1=O -461,1985.0,CHEMBL857,Small molecule,BIOTIN,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 -462,1946.0,CHEMBL861,Small molecule,MEPHENYTOIN,CCC1(c2ccccc2)NC(=O)N(C)C1=O -463,1986.0,CHEMBL862,Small molecule,GUANFACINE,N=C(N)NC(=O)Cc1c(Cl)cccc1Cl -464,1986.0,CHEMBL863,Small molecule,CYSTEINE,N[C@@H](CS)C(=O)O -465,2003.0,CHEMBL864,Small molecule,CARBINOXAMINE,CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1 -466,2001.0,CHEMBL865,Small molecule,VALDECOXIB,Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1 -467,1967.0,CHEMBL44884,Small molecule,ETHAMBUTOL,CC[C@@H](CO)NCCN[C@@H](CC)CO -468,2004.0,CHEMBL866,Small molecule,MYCOPHENOLIC ACID,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2 -469,1983.0,CHEMBL44657,Small molecule,ETOPOSIDE,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O -470,1951.0,CHEMBL867,Small molecule,IOPANOIC ACID,CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O -471,2009.0,CHEMBL46286,Small molecule,OMACETAXINE MEPESUCCINATE,COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 -472,1964.0,CHEMBL262777,Small molecule,VANCOMYCIN,CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O -473,1945.0,CHEMBL869,Small molecule,NITROFURAZONE,NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1 -474,1995.0,CHEMBL870,Small molecule,ALENDRONIC ACID,NCCCC(O)(P(=O)(O)O)P(=O)(O)O -475,1977.0,CHEMBL871,Small molecule,ETIDRONIC ACID,CC(O)(P(=O)(O)O)P(=O)(O)O -476,1965.0,CHEMBL159,Small molecule,VINBLASTINE,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 -477,1997.0,CHEMBL45816,Small molecule,MIBEFRADIL,COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C -478,2021.0,CHEMBL295698,Small molecule,LEVOKETOCONAZOLE,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 -479,2018.0,CHEMBL298470,Small molecule,TAFENOQUINE,COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1 -480,1986.0,CHEMBL877,Small molecule,TRANEXAMIC ACID,NC[C@H]1CC[C@H](C(=O)O)CC1 -481,1973.0,CHEMBL878,Small molecule,METOLAZONE,Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C -482,1994.0,CHEMBL880,Small molecule,FAMCICLOVIR,CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O -483,2003.0,CHEMBL885,Small molecule,EMTRICITABINE,Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F -484,2006.0,CHEMBL887,Small molecule,RASAGILINE,C#CCN[C@@H]1CCc2ccccc21 -485,1996.0,CHEMBL888,Small molecule,GEMCITABINE,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 -486,1976.0,CHEMBL296306,Small molecule,LACTULOSE,OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O -487,2017.0,CHEMBL48582,Small molecule,SAFINAMIDE MESYLATE,CS(=O)(=O)O.C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O -488,1974.0,CHEMBL891,Small molecule,CLOXACILLIN,Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O -489,1978.0,CHEMBL299400,Small molecule,BUTORPHANOL TARTRATE,O=C(O)C(O)C(O)C(=O)O.Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3 -490,1968.0,CHEMBL893,Small molecule,DICLOXACILLIN,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O -491,1985.0,CHEMBL894,Small molecule,BUPROPION,CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1 -492,1982.0,CHEMBL52440,Small molecule,DEXTROMETHORPHAN,COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3 -493,1956.0,CHEMBL896,Small molecule,HYDROXYZINE,OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 -494,1951.0,CHEMBL897,Small molecule,PROBENECID,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1 -495,1982.0,CHEMBL898,Small molecule,DIFLUNISAL,O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O -496,1957.0,CHEMBL900,Small molecule,ORPHENADRINE,Cc1ccccc1C(OCCN(C)C)c1ccccc1 -497,1986.0,CHEMBL902,Small molecule,FAMOTIDINE,NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1 -498,2001.0,CHEMBL904,Small molecule,DEXMETHYLPHENIDATE HYDROCHLORIDE,COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1.Cl -499,1998.0,CHEMBL905,Small molecule,RIZATRIPTAN,CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12 -500,1967.0,CHEMBL908,Small molecule,CHLORPROTHIXENE,CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21 -501,1992.0,CHEMBL911,Small molecule,ZOLPIDEM,Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1 -502,1996.0,CHEMBL914,Small molecule,FEXOFENADINE,CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 -503,1992.0,CHEMBL915,Small molecule,NEDOCROMIL SODIUM,CCCc1c2oc(C(=O)[O-])cc(=O)c2cc2c(=O)cc(C(=O)[O-])n(CC)c12.[Na+].[Na+] -504,1998.0,CHEMBL916,Small molecule,TIROFIBAN,CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O -505,1970.0,CHEMBL917,Small molecule,FLOXURIDINE,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F -506,1951.0,CHEMBL918,Small molecule,PHENACEMIDE,NC(=O)NC(=O)Cc1ccccc1 -507,1996.0,CHEMBL919,Small molecule,FOSPHENYTOIN SODIUM,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)([O-])[O-].[Na+].[Na+] -508,2002.0,CHEMBL922,Small molecule,ADEFOVIR DIPIVOXIL,CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C -509,1984.0,CHEMBL161,Small molecule,CEFTRIAXONE,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(O)nn3C)CS[C@H]12)c1csc(N)n1 -510,1998.0,CHEMBL923,Small molecule,RISEDRONIC ACID,O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O -511,2001.0,CHEMBL924,Small molecule,ZOLEDRONIC ACID,O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O -512,2006.0,CHEMBL264241,Small molecule,ANIDULAFUNGIN,CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1 -513,1978.0,CHEMBL926,Small molecule,DOBUTAMINE,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 -514,1997.0,CHEMBL927,Small molecule,CEFDINIR,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1 -515,1974.0,CHEMBL928,Small molecule,DANTROLENE SODIUM,O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)[N-]1.[Na+] -516,2020.0,CHEMBL298734,Small molecule,LONAFARNIB,NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1 -517,1997.0,CHEMBL929,Small molecule,DELAVIRDINE MESYLATE,CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1.CS(=O)(=O)O -518,2004.0,CHEMBL930,Small molecule,GLUTAMINE,NC(=O)CC[C@H](N)C(=O)O -519,1958.0,CHEMBL931,Small molecule,HALOTHANE,FC(F)(F)C(Cl)Br -520,1961.0,CHEMBL932,Small molecule,DIPYRIDAMOLE,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 -521,1961.0,CHEMBL934,Small molecule,METYRAPONE,CC(C)(C(=O)c1cccnc1)c1cccnc1 -522,1967.0,CHEMBL936,Small molecule,DIPHENIDOL,OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1 -523,1950.0,CHEMBL937,Small molecule,DIETHYLCARBAMAZINE CITRATE,CCN(CC)C(=O)N1CCN(C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O -524,1996.0,CHEMBL163,Small molecule,RITONAVIR,CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1 -525,2003.0,CHEMBL939,Small molecule,GEFITINIB,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 -526,1993.0,CHEMBL940,Small molecule,GABAPENTIN,NCC1(CC(=O)O)CCCCC1 -527,2008.0,CHEMBL58323,Small molecule,ERLOSAMIDE,COC[C@@H](NC(C)=O)C(=O)NCc1ccccc1 -528,2001.0,CHEMBL941,Small molecule,IMATINIB,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 -529,1997.0,CHEMBL301265,Small molecule,PRAMIPEXOLE,CCCN[C@H]1CCc2nc(N)sc2C1 -530,2004.0,CHEMBL942,Small molecule,BISACODYL,CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1 -531,1955.0,CHEMBL944,Small molecule,CHLOROPROCAINE HYDROCHLORIDE,CCN(CC)CCOC(=O)c1ccc(N)cc1Cl.Cl -532,1981.0,CHEMBL945,Small molecule,AMILORIDE,N=C(N)NC(=O)c1nc(Cl)c(N)nc1N -533,1977.0,CHEMBL946,Small molecule,AZATADINE,CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1 -534,1949.0,CHEMBL58510,Small molecule,CHLOROQUINE PHOSPHATE,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=P(O)(O)O.O=P(O)(O)O -535,2009.0,CHEMBL294199,Small molecule,CAPSAICIN,COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O -536,1999.0,CHEMBL953,Small molecule,ENTACAPONE,CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1 -537,1982.0,CHEMBL61593,Small molecule,CYCLOTHIAZIDE,NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O -538,1985.0,CHEMBL956,Small molecule,SUPROFEN,CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1 -539,2001.0,CHEMBL957,Small molecule,BOSENTAN,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO -540,1993.0,CHEMBL959,Small molecule,RIMANTADINE,CC(N)C12CC3CC(CC(C3)C1)C2 -541,1998.0,CHEMBL960,Small molecule,LEFLUNOMIDE,Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1 -542,1958.0,CHEMBL61006,Small molecule,PHENYLPROPANOLAMINE,CC(N)C(O)c1ccccc1 -543,1995.0,CHEMBL962,Small molecule,EPOPROSTENOL SODIUM,CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)[O-])O[C@H]2C[C@H]1O.[Na+] -544,1959.0,CHEMBL963,Small molecule,OXYMORPHONE,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5 -545,1951.0,CHEMBL964,Small molecule,DISULFIRAM,CCN(CC)C(=S)SSC(=S)N(CC)CC -546,1972.0,CHEMBL965,Small molecule,CARBACHOL,C[N+](C)(C)CCOC(N)=O -547,1981.0,CHEMBL967,Small molecule,TEMAZEPAM,CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21 -548,1970.0,CHEMBL968,Small molecule,FLURAZEPAM,CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21 -549,1982.0,CHEMBL969,Small molecule,PRAZEPAM,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1 -550,1981.0,CHEMBL970,Small molecule,HALAZEPAM,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC(F)(F)F -551,1973.0,CHEMBL971,Small molecule,PENTOBARBITAL SODIUM,CCCC(C)C1(CC)C(=O)N=C([O-])NC1=O.[Na+] -552,1989.0,CHEMBL972,Small molecule,SELEGILINE,C#CCN(C)[C@H](C)Cc1ccccc1 -553,2012.0,CHEMBL973,Small molecule,TERIFLUNOMIDE,C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1 -554,1988.0,CHEMBL975,Small molecule,MESNA,O=S(=O)([O-])CCS.[Na+] -555,1992.0,CHEMBL64391,Small molecule,ITRACONAZOLE,CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O -556,1982.0,CHEMBL64894,Small molecule,GENTIAN VIOLET,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-] -557,1982.0,CHEMBL976,Small molecule,PRAZIQUANTEL,O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1 -558,1955.0,CHEMBL977,Small molecule,HYDROCORTISONE HEMISUCCINATE,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O -559,1986.0,CHEMBL978,Small molecule,METHACHOLINE,CC(=O)OC(C)C[N+](C)(C)C -560,1955.0,CHEMBL979,Small molecule,MEPROBAMATE,CCCC(C)(COC(N)=O)COC(N)=O -561,2002.0,CHEMBL980,Small molecule,GUAIFENESIN,COc1ccccc1OCC(O)CO -562,2008.0,CHEMBL981,Small molecule,FENOFIBRIC ACID,CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O -563,1995.0,CHEMBL982,Small molecule,NALMEFENE,C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 -564,1952.0,CHEMBL983,Small molecule,SUCCINYLCHOLINE CHLORIDE,C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-] -565,1992.0,CHEMBL984,Small molecule,MIVACURIUM CHLORIDE,COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2.[Cl-].[Cl-] -566,1996.0,CHEMBL985,Small molecule,UREA,NC(N)=O -567,2015.0,CHEMBL65375,Small molecule,TIPIRACIL HYDROCHLORIDE,Cl.N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl -568,1963.0,CHEMBL989,Small molecule,FLUOCINOLONE ACETONIDE,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 -569,1996.0,CHEMBL990,Small molecule,BUTENAFINE,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12 -570,1994.0,CHEMBL991,Small molecule,STAVUDINE,Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O -571,1995.0,CHEMBL995,Small molecule,LOSARTAN POTASSIUM,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1.[K+] -572,1978.0,CHEMBL996,Small molecule,CEFOXITIN,CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21 -573,2003.0,CHEMBL997,Small molecule,IBANDRONIC ACID,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O -574,1993.0,CHEMBL998,Small molecule,LORATADINE,CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 -575,1995.0,CHEMBL1000,Small molecule,CETIRIZINE,O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 -576,2005.0,CHEMBL70418,Small molecule,CLOBAZAM,CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21 -577,1999.0,CHEMBL1002,Small molecule,LEVOSALBUTAMOL,CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1 -578,1984.0,CHEMBL1003,Small molecule,CLAVULANATE POTASSIUM,O=C([O-])[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21.[K+] -579,1948.0,CHEMBL1004,Small molecule,DOXYLAMINE,CN(C)CCOC(C)(c1ccccc1)c1ccccn1 -580,1996.0,CHEMBL1005,Small molecule,REMIFENTANIL,CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1 -581,1999.0,CHEMBL70927,Small molecule,DEFERIPRONE,Cc1c(O)c(=O)ccn1C -582,1995.0,CHEMBL1006,Small molecule,AMIFOSTINE,NCCCNCCSP(=O)(O)O -583,1990.0,CHEMBL1008,Small molecule,BEPRIDIL,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1 -584,1970.0,CHEMBL1009,Small molecule,LEVODOPA,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O -585,1981.0,CHEMBL1010,Small molecule,CEFOTAXIME SODIUM,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1.[Na+] -586,2008.0,CHEMBL308954,Small molecule,ETRAVIRINE,Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br -587,2021.0,CHEMBL306700,Small molecule,VILOXAZINE,CCOc1ccccc1OCC1CNCCO1 -588,1991.0,CHEMBL1013,Small molecule,LORACARBEF,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1 -589,1982.0,CHEMBL74632,Small molecule,MOXALACTAM,CO[C@@]1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21 -590,1998.0,CHEMBL1014,Small molecule,CANDESARTAN CILEXETIL,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 -591,1998.0,CHEMBL1017,Small molecule,TELMISARTAN,CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1 -592,1947.0,CHEMBL1018,Small molecule,DIENESTROL,C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1 -593,1976.0,CHEMBL1020,Small molecule,TOLMETIN,Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1 -594,2005.0,CHEMBL1021,Small molecule,NEPAFENAC,NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N -595,1974.0,CHEMBL75880,Small molecule,PERHEXILINE,C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1 -596,1999.0,CHEMBL1023,Small molecule,BEXAROTENE,C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C -597,1988.0,CHEMBL1024,Small molecule,IFOSFAMIDE,O=P1(NCCCl)OCCCN1CCCl -598,1957.0,CHEMBL1025,Small molecule,ISOFLUROPHATE,CC(C)OP(=O)(F)OC(C)C -599,1997.0,CHEMBL1026,Small molecule,FENOLDOPAM MESYLATE,CS(=O)(=O)O.Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1 -600,1997.0,CHEMBL1027,Small molecule,TIAGABINE,Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C -601,2002.0,CHEMBL76370,Small molecule,TEGASEROD,CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12 -602,2019.0,CHEMBL431770,Small molecule,ISTRADEFYLLINE,CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O -603,2003.0,CHEMBL1029,Small molecule,MIGLUSTAT,CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO -604,1988.0,CHEMBL1034,Small molecule,DICLOFENAC SODIUM,O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+] -605,1982.0,CHEMBL1037,Small molecule,GUANADREL,N=C(N)NCC1COC2(CCCCC2)O1 -606,1980.0,CHEMBL1040,Small molecule,CALCIFEDIOL,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12 -607,1999.0,CHEMBL1042,Small molecule,CHOLECALCIFEROL,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12 -608,1979.0,CHEMBL1043,Small molecule,DAPSONE,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 -609,1964.0,CHEMBL1046,Small molecule,AMINOCAPROIC ACID,NCCCCCC(=O)O -610,1977.0,CHEMBL311498,Small molecule,CIANIDANOL,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2 -611,1996.0,CHEMBL1051,Small molecule,LATANOPROST,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O -612,1960.0,CHEMBL1054,Small molecule,TRICHLORMETHIAZIDE,NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O -613,1960.0,CHEMBL1055,Small molecule,CHLORTHALIDONE,NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl -614,2004.0,CHEMBL1059,Small molecule,PREGABALIN,CC(C)C[C@H](CN)CC(=O)O -615,1957.0,CHEMBL1060,Small molecule,SODIUM PHOSPHATE,O=P([O-])([O-])O.[Na+].[Na+] -616,1991.0,CHEMBL1064,Small molecule,SIMVASTATIN,CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 -617,1991.0,CHEMBL83063,Small molecule,RITODRINE,CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1 -618,2000.0,CHEMBL1068,Small molecule,OXCARBAZEPINE,NC(=O)N1c2ccccc2CC(=O)c2ccccc21 -619,1996.0,CHEMBL1069,Small molecule,VALSARTAN,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@H](C(=O)O)C(C)C -620,1986.0,CHEMBL315838,Small molecule,ENCAINIDE,COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1 -621,1991.0,CHEMBL1070,Small molecule,NABUMETONE,COc1ccc2cc(CCC(C)=O)ccc2c1 -622,1992.0,CHEMBL1071,Small molecule,OXAPROZIN,O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1 -623,1955.0,CHEMBL86715,Small molecule,PROCYCLIDINE,OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1 -624,1983.0,CHEMBL1072,Small molecule,BUMETANIDE,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 -625,1984.0,CHEMBL1073,Small molecule,GLIPIZIDE,Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1 -626,2020.0,CHEMBL87493,Small molecule,FENFLURAMINE,CCNC(C)Cc1cccc(C(F)(F)F)c1 -627,1990.0,CHEMBL1075,Small molecule,MORICIZINE,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2 -628,2009.0,CHEMBL87992,Small molecule,ESLICARBAZEPINE ACETATE,CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21 -629,1997.0,CHEMBL1077,Small molecule,BROMFENAC,Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1 -630,1996.0,CHEMBL1079,Small molecule,TIZANIDINE,Clc1ccc2nsnc2c1NC1=NCCN1 -631,2009.0,CHEMBL89598,Small molecule,VIGABATRIN,C=CC(N)CCC(=O)O -632,1963.0,CHEMBL90555,Small molecule,VINCRISTINE,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 -633,1974.0,CHEMBL1082,Small molecule,AMOXICILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O -634,1992.0,CHEMBL313972,Small molecule,MASOPROCOL,C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1 -635,2010.0,CHEMBL314854,Small molecule,FINGOLIMOD,CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1 -636,1961.0,CHEMBL1085,Small molecule,ACETOPHENAZINE,CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2 -637,1982.0,CHEMBL1086,Small molecule,DIBUCAINE,CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1 -638,1960.0,CHEMBL1087,Small molecule,MEPIVACAINE,Cc1cccc(C)c1NC(=O)C1CCCCN1C -639,1970.0,CHEMBL1088,Small molecule,MESORIDAZINE,CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21 -640,1961.0,CHEMBL1089,Small molecule,PHENELZINE,NNCCc1ccccc1 -641,1976.0,CHEMBL1090,Small molecule,VIDARABINE,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O -642,2016.0,CHEMBL90593,Small molecule,PRASTERONE,C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 -643,1951.0,CHEMBL1091,Small molecule,HYDROCORTISONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C -644,1949.0,CHEMBL1092,Small molecule,TRIHEXYPHENIDYL HYDROCHLORIDE,Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1 -645,2000.0,CHEMBL1093,Small molecule,ARTICAINE,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC -646,1993.0,CHEMBL1094,Small molecule,FELBAMATE,NC(=O)OCC(COC(N)=O)c1ccccc1 -647,1957.0,CHEMBL1095,Small molecule,ETHOTOIN,CCN1C(=O)NC(c2ccccc2)C1=O -648,1996.0,CHEMBL1096,Small molecule,AMLEXANOX,CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1 -649,1972.0,CHEMBL1098,Small molecule,BUPIVACAINE,CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C -650,2011.0,CHEMBL93268,Small molecule,SODIUM NITRITE,O=N[O-].[Na+] -651,1949.0,CHEMBL1100,Small molecule,PARAMETHADIONE,CCC1(C)OC(=O)N(C)C1=O -652,1959.0,CHEMBL1101,Small molecule,BIPERIDEN,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 -653,1976.0,CHEMBL1102,Small molecule,GLUTETHIMIDE,CCC1(c2ccccc2)CCC(=O)NC1=O -654,1958.0,CHEMBL1103,Small molecule,FURAZOLIDONE,O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1 -655,1951.0,CHEMBL1104,Small molecule,EDROPHONIUM,CC[N+](C)(C)c1cccc(O)c1 -656,2003.0,CHEMBL1106,Small molecule,EPINASTINE,NC1=NCC2c3ccccc3Cc3ccccc3N12 -657,1992.0,CHEMBL1107,Small molecule,HALOFANTRINE,CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12 -658,1970.0,CHEMBL1108,Small molecule,DROPERIDOL,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1 -659,1982.0,CHEMBL1109,Small molecule,SULFAPHENAZOLE,Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1 -660,2000.0,CHEMBL1110,Small molecule,ALOSETRON,Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O -661,2007.0,CHEMBL1111,Small molecule,AMBRISENTAN,COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O -662,2002.0,CHEMBL1112,Small molecule,ARIPIPRAZOLE,O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1 -663,1980.0,CHEMBL1113,Small molecule,AMOXAPINE,Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2 -664,1955.0,CHEMBL1115,Small molecule,PYRIDOSTIGMINE,CN(C)C(=O)Oc1ccc[n+](C)c1 -665,1997.0,CHEMBL1116,Small molecule,RALOXIFENE HYDROCHLORIDE,Cl.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 -666,1990.0,CHEMBL1117,Small molecule,IDARUBICIN,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O -667,1996.0,CHEMBL95889,Small molecule,BETAINE,C[N+](C)(C)CC(=O)O -668,2008.0,CHEMBL1118,Small molecule,DESVENLAFAXINE,CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1 -669,2008.0,CHEMBL317052,Small molecule,REGADENOSON,CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1 -670,2013.0,CHEMBL99946,Small molecule,LEVOMILNACIPRAN,CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN -671,1967.0,CHEMBL100116,Small molecule,PENTAZOCINE,CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C -672,1950.0,CHEMBL1123,Small molecule,DICYCLOMINE,CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1 -673,1988.0,CHEMBL1126,Small molecule,PENICILLIN G SODIUM,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+] -674,1951.0,CHEMBL1128,Small molecule,EDROPHONIUM CHLORIDE,CC[N+](C)(C)c1cccc(O)c1.[Cl-] -675,1980.0,CHEMBL1129,Small molecule,TRIFLURIDINE,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F -676,1996.0,CHEMBL1131,Small molecule,ACITRETIN,COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C -677,1975.0,CHEMBL1133,Small molecule,OXYBUTYNIN CHLORIDE,CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl -678,1982.0,CHEMBL1134,Small molecule,DECAMETHONIUM BROMIDE,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C.[Br-].[Br-] -679,2004.0,CHEMBL1136,Small molecule,TELITHROMYCIN,CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C -680,2002.0,CHEMBL1138,Small molecule,EZETIMIBE,O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1 -681,1995.0,CHEMBL1139,Small molecule,EPOPROSTENOL,CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)O[C@H]2C[C@H]1O -682,2018.0,CHEMBL110458,Small molecule,MIGALASTAT,OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O -683,2008.0,CHEMBL108545,Small molecule,METHYL SALICYLATE,COC(=O)c1ccccc1O -684,1979.0,CHEMBL1141,Small molecule,POTASSIUM IODIDE,[I-].[K+] -685,1991.0,CHEMBL1144,Small molecule,PRAVASTATIN,CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21 -686,1993.0,CHEMBL1148,Small molecule,TORSEMIDE,Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1 -687,1985.0,CHEMBL1149,Small molecule,LEVOCARNITINE,C[N+](C)(C)C[C@H](O)CC(=O)[O-] -688,1955.0,CHEMBL1152,Small molecule,PREDNISOLONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C -689,1973.0,CHEMBL113178,Small molecule,SELENOMETHIONINE,C[Se]CC[C@H](N)C(=O)O -690,2003.0,CHEMBL325041,Small molecule,BORTEZOMIB,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O -691,1989.0,CHEMBL1159,Small molecule,PINACIDIL,CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C -692,1987.0,CHEMBL1161,Small molecule,MOMETASONE FUROATE,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl -693,1962.0,CHEMBL1162,Small molecule,NORETHINDRONE,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C -694,2003.0,CHEMBL1163,Small molecule,ATAZANAVIR,COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C -695,1995.0,CHEMBL1165,Small molecule,MOEXIPRIL,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O -696,2000.0,CHEMBL1166,Small molecule,ARGATROBAN,CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1 -697,1971.0,CHEMBL1167,Small molecule,SPECTINOMYCIN,CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O -698,1991.0,CHEMBL1168,Small molecule,RAMIPRIL,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21 -699,1987.0,CHEMBL419213,Small molecule,LISINOPRIL,NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.O.O -700,1950.0,CHEMBL1169,Small molecule,AMINOSALICYLIC ACID,Nc1ccc(C(=O)O)c(O)c1 -701,1974.0,CHEMBL1170,Small molecule,TESTOSTERONE PROPIONATE,CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C -702,2018.0,CHEMBL117287,Small molecule,PRUCALOPRIDE,COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1 -703,2001.0,CHEMBL1172,Small molecule,DESLORATADINE,Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1 -704,2004.0,CHEMBL1175,Small molecule,DULOXETINE,CNCC[C@H](Oc1cccc2ccccc12)c1cccs1 -705,1975.0,CHEMBL1177,Small molecule,PEMOLINE,NC1=NC(=O)C(c2ccccc2)O1 -706,2008.0,CHEMBL117785,Small molecule,TETRABENAZINE,COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2 -707,2017.0,CHEMBL71595,Small molecule,HYDROGEN PEROXIDE,OO -708,1973.0,CHEMBL1184,Small molecule,ACETYLCHOLINE CHLORIDE,CC(=O)OCC[N+](C)(C)C.[Cl-] -709,1997.0,CHEMBL1185,Small molecule,ZOLMITRIPTAN,CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 -710,1982.0,CHEMBL1190,Small molecule,DECAMETHONIUM,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C -711,1945.0,CHEMBL339427,Small molecule,TUBOCURARINE,COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C -712,1953.0,CHEMBL1191,Small molecule,SULFAMETHIZOLE,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 -713,1994.0,CHEMBL1193,Small molecule,PHENIRAMINE,CN(C)CCC(c1ccccc1)c1ccccn1 -714,1965.0,CHEMBL1194,Small molecule,PRILOCAINE,CCCNC(C)C(=O)Nc1ccccc1C -715,1982.0,CHEMBL1195,Small molecule,PROPOXYCAINE,CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC -716,1953.0,CHEMBL1196,Small molecule,PROPARACAINE,CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N -717,1982.0,CHEMBL1197,Small molecule,HEXYLCAINE,CC(CNC1CCCCC1)OC(=O)c1ccccc1 -718,1976.0,CHEMBL1198,Small molecule,PRAMOXINE,CCCCOc1ccc(OCCCN2CCOCC2)cc1 -719,1982.0,CHEMBL1200,Small molecule,BENOXINATE,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N -720,1967.0,CHEMBL1201,Small molecule,THIOTHIXENE,CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1 -721,1987.0,CHEMBL1202,Small molecule,CIPROFLOXACIN HYDROCHLORIDE,Cl.O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O -722,1997.0,CHEMBL1205,Small molecule,NELFINAVIR MESYLATE,CS(=O)(=O)O.Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C -723,1982.0,CHEMBL1206,Small molecule,ETHOPROPAZINE,CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21 -724,1980.0,CHEMBL1208,Small molecule,CINOXACIN,CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 -725,2015.0,CHEMBL334966,Small molecule,CANGRELOR,CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O -726,1982.0,CHEMBL340978,Small molecule,BENOXAPROFEN,CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1 -727,1952.0,CHEMBL1215,Small molecule,PHENYLEPHRINE,CNC[C@H](O)c1cccc(O)c1 -728,2005.0,CHEMBL1218,Small molecule,RAMELTEON,CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3 -729,1999.0,CHEMBL1219,Small molecule,RABEPRAZOLE,COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C -730,2004.0,CHEMBL1220,Small molecule,TINIDAZOLE,CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C -731,1985.0,CHEMBL1221,Small molecule,SULCONAZOLE,Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 -732,1947.0,CHEMBL1223,Small molecule,PENICILLIN G POTASSIUM,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[K+] -733,1994.0,CHEMBL1224,Small molecule,ACRIVASTINE,Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1 -734,2009.0,CHEMBL344159,Small molecule,TOLVAPTAN,Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1 -735,1960.0,CHEMBL1228,Small molecule,OXYPHENBUTAZONE,CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O -736,1999.0,CHEMBL1229,Small molecule,OSELTAMIVIR,CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1 -737,2014.0,CHEMBL139367,Small molecule,PERAMIVIR,CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N -738,1975.0,CHEMBL1231,Small molecule,OXYBUTYNIN,CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 -739,2001.0,CHEMBL1232,Small molecule,ERTAPENEM SODIUM,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12.[Na+] -740,1959.0,CHEMBL1233,Small molecule,CARISOPRODOL,CCCC(C)(COC(N)=O)COC(=O)NC(C)C -741,1968.0,CHEMBL1234,Small molecule,DEFEROXAMINE MESYLATE,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN.CS(=O)(=O)O -742,1987.0,CHEMBL1237,Small molecule,LISINOPRIL,NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O -743,1995.0,CHEMBL1238,Small molecule,AZELAIC ACID,O=C(O)CCCCCCCC(=O)O -744,1976.0,CHEMBL1239,Small molecule,BENZYL BENZOATE,O=C(OCc1ccccc1)c1ccccc1 -745,1953.0,CHEMBL1240,Small molecule,PROPANTHELINE BROMIDE,CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C.[Br-] -746,1948.0,CHEMBL1241,Small molecule,TRIPELENNAMINE,CN(C)CCN(Cc1ccccc1)c1ccccn1 -747,1987.0,CHEMBL1242,Small molecule,PHENAZOPYRIDINE,Nc1ccc(/N=N/c2ccccc2)c(N)n1 -748,1945.0,CHEMBL1243,Small molecule,SULFABENZAMIDE,Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1 -749,1982.0,CHEMBL1245,Small molecule,TRIMETHAPHAN CAMSYLATE,CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1 -750,1979.0,CHEMBL1256,Small molecule,ISOFLURANE,FC(F)OC(Cl)C(F)(F)F -751,2015.0,CHEMBL142438,Small molecule,NITROGEN,N#N -752,1972.0,CHEMBL1257,Small molecule,ENFLURANE,FC(F)OC(F)(F)C(F)Cl -753,1982.0,CHEMBL1259,Small molecule,METOCURINE,COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3 -754,1982.0,CHEMBL1261,Small molecule,CITRIC ACID,O=C(O)CC(O)(CC(=O)O)C(=O)O -755,1988.0,CHEMBL1262,Small molecule,OXICONAZOLE,Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 -756,1994.0,CHEMBL1263,Small molecule,SALMETEROL,OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O -757,1996.0,CHEMBL1265,Small molecule,ADAPALENE,COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2 -758,1979.0,CHEMBL1266,Small molecule,TETRAHYDROZOLINE,c1ccc2c(c1)CCCC2C1=NCCN1 -759,1982.0,CHEMBL1271,Small molecule,PENTOLINIUM,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1 -760,1997.0,CHEMBL1272,Small molecule,REPAGLINIDE,CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O -761,1996.0,CHEMBL1274,Small molecule,NILUTAMIDE,CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O -762,1988.0,CHEMBL1275,Small molecule,PERGOLIDE MESYLATE,CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O -763,1998.0,CHEMBL1278,Small molecule,NARATRIPTAN,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1 -764,2001.0,CHEMBL1279,Small molecule,FROVATRIPTAN,CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1 -765,1981.0,CHEMBL1280,Small molecule,VERAPAMIL HYDROCHLORIDE,COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.Cl -766,1997.0,CHEMBL1282,Small molecule,IMIQUIMOD,CC(C)Cn1cnc2c(N)nc3ccccc3c21 -767,1999.0,CHEMBL1286,Small molecule,LEVETIRACETAM,CC[C@@H](C(N)=O)N1CCCC1=O -768,1982.0,CHEMBL1289,Small molecule,HALOPROGIN,Clc1cc(Cl)c(OCC#CI)cc1Cl -769,1987.0,CHEMBL1290,Small molecule,PENBUTOLOL,CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1 -770,1989.0,CHEMBL1291,Small molecule,METIPRANOLOL,CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C -771,1986.0,CHEMBL1292,Small molecule,CLOFAZIMINE,CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 -772,1950.0,CHEMBL1294,Small molecule,QUINIDINE,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 -773,1985.0,CHEMBL1295,Small molecule,BUTOCONAZOLE,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1 -774,1988.0,CHEMBL1296,Small molecule,CEFOTIAM,CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1 -775,1976.0,CHEMBL1297,Small molecule,FENOPROFEN,CC(C(=O)O)c1cccc(Oc2ccccc2)c1 -776,1981.0,CHEMBL157101,Small molecule,KETOCONAZOLE,CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 -777,2005.0,CHEMBL170,Small molecule,QUININE,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 -778,1953.0,CHEMBL1301,Small molecule,HYDROXYSTILBAMIDINE,N=C(N)c1ccc(/C=C/c2ccc(C(=N)N)cc2O)cc1 -779,2007.0,CHEMBL1303,Small molecule,ROTIGOTINE,CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1 -780,1994.0,CHEMBL1305,Small molecule,ANTAZOLINE,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1 -781,1987.0,CHEMBL1306,Small molecule,TERCONAZOLE,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 -782,1997.0,CHEMBL1308,Small molecule,FOMEPIZOLE,Cc1cn[nH]c1 -783,1991.0,CHEMBL1311,Small molecule,ISOSORBIDE MONONITRATE,O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O -784,1988.0,CHEMBL1314,Small molecule,TIOPRONIN,CC(S)C(=O)NCC(=O)O -785,1987.0,CHEMBL1316,Small molecule,CARPROFEN,CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 -786,1969.0,CHEMBL1321,Small molecule,PROCARBAZINE,CNNCc1ccc(C(=O)NC(C)C)cc1 -787,2006.0,CHEMBL1323,Small molecule,DARUNAVIR,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 -788,1998.0,CHEMBL1324,Small molecule,TOLCAPONE,Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1 -789,1974.0,CHEMBL1328,Small molecule,PENTAGASTRIN,CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O -790,2005.0,CHEMBL1336,Small molecule,SORAFENIB,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1 -791,2000.0,CHEMBL168815,Small molecule,CEVIMELINE,CC1OC2(CS1)CN1CCC2CC1 -792,2002.0,CHEMBL1337,Small molecule,NITISINONE,O=C1CCCC(=O)C1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] -793,2018.0,CHEMBL354077,Small molecule,AMIFAMPRIDINE,Nc1ccncc1N -794,2012.0,CHEMBL354541,Small molecule,LOMITAPIDE,O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1 -795,2003.0,CHEMBL1339,Small molecule,VARDENAFIL HYDROCHLORIDE,CCCc1nc(C)c2c(O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn12.Cl -796,2002.0,CHEMBL1342,Small molecule,OXYBATE,O=C(O)CCCO -797,1960.0,CHEMBL1345,Small molecule,GUANETHIDINE MONOSULFATE,N=C(N)NCCN1CCCCCCC1.O=S(=O)(O)O -798,2004.0,CHEMBL1346,Small molecule,DARIFENACIN,NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1 -799,1999.0,CHEMBL175247,Small molecule,ORLISTAT,CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O -800,2011.0,CHEMBL175691,Small molecule,RILPIVIRINE,Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1 -801,1995.0,CHEMBL1349,Small molecule,VALACYCLOVIR,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21 -802,2017.0,CHEMBL180022,Small molecule,NERATINIB,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C -803,1997.0,CHEMBL1350,Small molecule,TILUDRONIC ACID,O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O -804,2012.0,CHEMBL360328,Small molecule,LORCASERIN,C[C@H]1CNCCc2ccc(Cl)cc21 -805,1985.0,CHEMBL1353,Small molecule,SODIUM BICARBONATE,O=C([O-])O.[Na+] -806,1983.0,CHEMBL1354,Small molecule,SODIUM ACETATE,CC(=O)[O-].[Na+] -807,1983.0,CHEMBL1355,Small molecule,SODIUM CITRATE,O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+] -808,1987.0,CHEMBL1356,Small molecule,SODIUM BENZOATE,O=C([O-])c1ccccc1.[Na+] -809,2002.0,CHEMBL1358,Small molecule,FULVESTRANT,C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O -810,2001.0,CHEMBL1359,Small molecule,ERTAPENEM,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12 -811,1965.0,CHEMBL174,Small molecule,AMPICILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O -812,1982.0,CHEMBL360055,Small molecule,GALLAMINE,CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC -813,1983.0,CHEMBL1360,Small molecule,ATRACURIUM,COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC -814,1972.0,CHEMBL185073,Small molecule,PANCURONIUM,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1 -815,2006.0,CHEMBL1363,Small molecule,ARFORMOTEROL,COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1 -816,1985.0,CHEMBL1364,Small molecule,PYRIDOXINE,Cc1ncc(CO)c(CO)c1O -817,2009.0,CHEMBL184412,Small molecule,DRONEDARONE,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 -818,1986.0,CHEMBL363295,Small molecule,TERODILINE,CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C -819,1983.0,CHEMBL1368,Small molecule,"SODIUM PHOSPHATE, MONOBASIC",O=P([O-])(O)O.[Na+] -820,1982.0,CHEMBL186314,Small molecule,SODIUM CARBONATE,O=C([O-])[O-].[Na+].[Na+] -821,2011.0,CHEMBL439849,Small molecule,VILAZODONE,N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1 -822,1994.0,CHEMBL1370,Small molecule,BUDESONIDE,CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 -823,1984.0,CHEMBL361506,Small molecule,PENTAMIDINE ISETHIONATE,N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO -824,1987.0,CHEMBL188952,Small molecule,PIRPROFEN,CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1 -825,1958.0,CHEMBL1371,Small molecule,CHLORZOXAZONE,O=c1[nH]c2cc(Cl)ccc2o1 -826,2020.0,CHEMBL361497,Small molecule,ARTESUNATE,C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 -827,2016.0,CHEMBL191083,Small molecule,METHYLENE BLUE,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 -828,2008.0,CHEMBL1372,Small molecule,OXIGLUTATIONE,N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O -829,1998.0,CHEMBL1373,Small molecule,MODAFINIL,NC(=O)C[S+]([O-])C(c1ccccc1)c1ccccc1 -830,2018.0,CHEMBL190461,Small molecule,CANNABIDIOL,C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O -831,2015.0,CHEMBL189963,Small molecule,PALBOCICLIB,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O -832,2000.0,CHEMBL1377,Small molecule,CHLOROGUANIDE,CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1 -833,1961.0,CHEMBL1378,Small molecule,THIETHYLPERAZINE,CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2 -834,2011.0,CHEMBL193240,Small molecule,ROFLUMILAST,O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 -835,1998.0,CHEMBL1380,Small molecule,ABACAVIR,Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1 -836,1998.0,CHEMBL1382,Small molecule,TOLTERODINE,Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1 -837,2021.0,CHEMBL426084,Small molecule,SAMIDORPHAN,NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C3 -838,1969.0,CHEMBL370143,Small molecule,PAROMOMYCIN,NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O -839,1973.0,CHEMBL1384,Small molecule,KANAMYCIN,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O -840,1961.0,CHEMBL1387,Small molecule,NORETHYNODREL,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C -841,1952.0,CHEMBL1388,Small molecule,MONOBENZONE,Oc1ccc(OCc2ccccc2)cc1 -842,1982.0,CHEMBL1389,Small molecule,LEVONORGESTREL,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC -843,1960.0,CHEMBL1393,Small molecule,SPIRONOLACTONE,CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12 -844,2021.0,CHEMBL363392,Small molecule,MARALIXIBAT,CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)[C@H]1O -845,1973.0,CHEMBL1395,Small molecule,METHYLTESTOSTERONE,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O -846,2011.0,CHEMBL198362,Small molecule,RIVAROXABAN,O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1 -847,2006.0,CHEMBL1396,Small molecule,VARENICLINE,c1cnc2cc3c(cc2n1)C1CNCC3C1 -848,1981.0,CHEMBL177,Small molecule,AMIKACIN,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O -849,2017.0,CHEMBL370805,Small molecule,COCAINE,COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C -850,2006.0,CHEMBL1397,Small molecule,POSACONAZOLE,CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O -851,1946.0,CHEMBL372795,Small molecule,STREPTOMYCIN,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O -852,1979.0,CHEMBL178,Small molecule,DAUNORUBICIN,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 -853,1995.0,CHEMBL1399,Small molecule,ANASTROZOLE,CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1 -854,2002.0,CHEMBL1401,Small molecule,NITAZOXANIDE,CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1 -855,2012.0,CHEMBL204656,Small molecule,ELVITEGRAVIR,COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C -856,2021.0,CHEMBL203321,Small molecule,BRINCIDOFOVIR,CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O -857,2006.0,CHEMBL1404,Small molecule,RANOLAZINE,COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1 -858,2014.0,CHEMBL206253,Small molecule,NETUPITANT,Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 -859,1979.0,CHEMBL1405,Small molecule,ESTRONE,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O -860,2015.0,CHEMBL205596,Small molecule,CHOLIC ACID,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C -861,1994.0,CHEMBL1409,Small molecule,FLUVOXAMINE MALEATE,COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1.O=C(O)/C=C\C(=O)O -862,2019.0,CHEMBL207538,Small molecule,BREXANOLONE,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C -863,2016.0,CHEMBL211456,Small molecule,EPHEDRINE,CN[C@@H](C)[C@H](O)c1ccccc1 -864,1982.0,CHEMBL1413,Small molecule,CICLOPIROX,Cc1cc(C2CCCCC2)n(O)c(=O)c1 -865,2014.0,CHEMBL443052,Small molecule,TAVABOROLE,OB1OCc2cc(F)ccc21 -866,2013.0,CHEMBL211471,Small molecule,NEOSTIGMINE METHYLSULFATE,CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.COS(=O)(=O)[O-] -867,2000.0,CHEMBL215645,Small molecule,RIVASTIGMINE TARTRATE,CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1.O=C(O)C(O)C(O)C(=O)O -868,1965.0,CHEMBL378544,Small molecule,VINBLASTINE SULFATE,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O -869,1997.0,CHEMBL1419,Small molecule,SIBUTRAMINE,CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1 -870,1964.0,CHEMBL1420,Small molecule,PRALIDOXIME,C[n+]1ccccc1C=NO -871,2011.0,CHEMBL218394,Small molecule,BOCEPREVIR,CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C -872,2009.0,CHEMBL385517,Small molecule,SAXAGLIPTIN,N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2 -873,2006.0,CHEMBL1421,Small molecule,DASATINIB,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 -874,2006.0,CHEMBL1422,Small molecule,SITAGLIPTIN,N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F -875,1984.0,CHEMBL1423,Small molecule,PIMOZIDE,O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 -876,1972.0,CHEMBL386630,Small molecule,TESTOSTERONE,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O -877,1953.0,CHEMBL1425,Small molecule,MERCAPTOPURINE,Sc1ncnc2nc[nH]c12 -878,1973.0,CHEMBL181,Small molecule,DIAZOXIDE,CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1 -879,1971.0,CHEMBL374478,Small molecule,RIFAMPIN,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C -880,1988.0,CHEMBL1428,Small molecule,NIMODIPINE,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1 -881,1958.0,CHEMBL384467,Small molecule,DEXAMETHASONE,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO -882,1989.0,CHEMBL182,Small molecule,GANCICLOVIR,Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1 -883,1982.0,CHEMBL184,Small molecule,ACYCLOVIR,Nc1nc2c(ncn2COCCO)c(=O)[nH]1 -884,2006.0,CHEMBL374731,Small molecule,TELBIVUDINE,Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O -885,1994.0,CHEMBL218490,Small molecule,DORZOLAMIDE,CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 -886,1998.0,CHEMBL220491,Small molecule,BRINZOLAMIDE,CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 -887,1996.0,CHEMBL220492,Small molecule,TOPIRAMATE,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 -888,2012.0,CHEMBL221959,Small molecule,TOFACITINIB,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 -889,1962.0,CHEMBL185,Small molecule,FLUOROURACIL,O=c1[nH]cc(F)c(=O)[nH]1 -890,1970.0,CHEMBL1430,Small molecule,PENICILLAMINE,CC(C)(S)[C@@H](N)C(=O)O -891,1995.0,CHEMBL1431,Small molecule,METFORMIN,CN(C)C(=N)NC(=N)N -892,1953.0,CHEMBL376897,Small molecule,METHSCOPOLAMINE,C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12 -893,1967.0,CHEMBL1433,Small molecule,DOXYCYCLINE ANHYDROUS,C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21 -894,1971.0,CHEMBL1434,Small molecule,MINOCYCLINE,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O -895,1973.0,CHEMBL1435,Small molecule,CEFAZOLIN,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1 -896,1996.0,CHEMBL186,Small molecule,CEFEPIME,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1 -897,2005.0,CHEMBL222559,Small molecule,TIPRANAVIR,CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1 -898,1999.0,CHEMBL222813,Small molecule,ZANAMIVIR,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N -899,1993.0,CHEMBL1439,Small molecule,TAZOBACTAM SODIUM,C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+] -900,2005.0,CHEMBL376140,Small molecule,TIGECYCLINE,CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O -901,2012.0,CHEMBL376488,Small molecule,BEDAQUILINE,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 -902,2006.0,CHEMBL1440,Small molecule,TETRACYCLINE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12 -903,1965.0,CHEMBL1441,Small molecule,ETHIONAMIDE,CCc1cc(C(N)=S)ccn1 -904,2004.0,CHEMBL225072,Small molecule,PEMETREXED,Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1 -905,1952.0,CHEMBL389621,Small molecule,HYDROCORTISONE,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO -906,1965.0,CHEMBL1443,Small molecule,NAFCILLIN,CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O -907,1997.0,CHEMBL1444,Small molecule,LETROZOLE,N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1 -908,1998.0,CHEMBL223228,Small molecule,EFAVIRENZ,O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1 -909,2013.0,CHEMBL227529,Small molecule,ALOGLIPTIN BENZOATE,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O.O=C(O)c1ccccc1 -910,1956.0,CHEMBL1445,Small molecule,FLUOXYMESTERONE,C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C -911,2013.0,CHEMBL376359,Small molecule,ALOGLIPTIN,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O -912,1973.0,CHEMBL1446,Small molecule,KANAMYCIN SULFATE,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O.O=S(=O)(O)O -913,1964.0,CHEMBL1447,Small molecule,LINCOMYCIN,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1 -914,2019.0,CHEMBL227875,Small molecule,PRETOMANID,O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2 -915,1982.0,CHEMBL1448,Small molecule,NICLOSAMIDE,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O -916,1976.0,CHEMBL1449,Small molecule,TICARCILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O -917,1992.0,CHEMBL1450,Small molecule,ATOVAQUONE,O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21 -918,1987.0,CHEMBL189,Small molecule,MILRINONE,Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1 -919,1957.0,CHEMBL1451,Small molecule,TRIAMCINOLONE,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F -920,1940.0,CHEMBL190,Small molecule,THEOPHYLLINE,Cn1c(=O)c2[nH]cnc2n(C)c1=O -921,1990.0,CHEMBL1454,Small molecule,LEVAMISOLE,c1ccc([C@H]2CN3CCSC3=N2)cc1 -922,1990.0,CHEMBL1455,Small molecule,ALTRETAMINE,CN(C)c1nc(N(C)C)nc(N(C)C)n1 -923,1995.0,CHEMBL1456,Small molecule,MYCOPHENOLATE MOFETIL,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2 -924,2017.0,CHEMBL396778,Small molecule,SAFINAMIDE,C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O -925,2015.0,CHEMBL231068,Small molecule,FLIBANSERIN,O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1 -926,2020.0,CHEMBL243712,Small molecule,AMISULPRIDE,CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC -927,2019.0,CHEMBL395091,Small molecule,ESKETAMINE,CN[C@]1(c2ccccc2Cl)CCCCC1=O -928,1991.0,CHEMBL1460,Small molecule,DIDANOSINE,O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1 -929,1971.0,CHEMBL1463,Small molecule,FLUCYTOSINE,Nc1nc(=O)[nH]cc1F -930,1954.0,CHEMBL1464,Small molecule,WARFARIN,CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O -931,1957.0,CHEMBL1465,Small molecule,PHENPROCOUMON,CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O -932,1944.0,CHEMBL1466,Small molecule,DICUMAROL,O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O -933,1984.0,CHEMBL233406,Small molecule,SODIUM SULFATE,O=S(=O)([O-])[O-].[Na+].[Na+] -934,1966.0,CHEMBL1467,Small molecule,ALLOPURINOL,Oc1ncnc2[nH]ncc12 -935,1992.0,CHEMBL444633,Small molecule,RIFABUTIN,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O -936,2012.0,CHEMBL231779,Small molecule,APIXABAN,COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1 -937,1996.0,CHEMBL1469,Small molecule,PHENYLBUTANOIC ACID,O=C(O)CCCc1ccccc1 -938,2018.0,CHEMBL437765,Small molecule,RIFAMYCIN,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C -939,2015.0,CHEMBL235668,Small molecule,TIPIRACIL,N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl -940,2003.0,CHEMBL1471,Small molecule,APREPITANT,C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 -941,2011.0,CHEMBL237500,Small molecule,LINAGLIPTIN,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C -942,1990.0,CHEMBL1473,Small molecule,FLUTICASONE PROPIONATE,CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C -943,1964.0,CHEMBL1475,Small molecule,TRIOXSALEN,Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1 -944,1997.0,CHEMBL1477,Small molecule,CERIVASTATIN,COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1 -945,1983.0,CHEMBL240597,Small molecule,CHENODIOL,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C -946,1976.0,CHEMBL1479,Small molecule,DANAZOL,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C -947,1991.0,CHEMBL1480,Small molecule,FELODIPINE,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl -948,1995.0,CHEMBL1481,Small molecule,GLIMEPIRIDE,CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O -949,2015.0,CHEMBL238804,Small molecule,SELEXIPAG,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 -950,1948.0,CHEMBL1482,Small molecule,BETHANECHOL,CC(C[N+](C)(C)C)OC(N)=O -951,1996.0,CHEMBL1483,Small molecule,ALBENDAZOLE,CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1 -952,1996.0,CHEMBL393220,Small molecule,ATORVASTATIN CALCIUM,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2] -953,1988.0,CHEMBL1484,Small molecule,NICARDIPINE,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1 -954,1995.0,CHEMBL191,Small molecule,LOSARTAN,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 -955,1998.0,CHEMBL192,Small molecule,SILDENAFIL,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12 -956,2011.0,CHEMBL398435,Small molecule,TICAGRELOR,CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1 -957,2001.0,CHEMBL1486,Small molecule,TENOFOVIR DISOPROXIL FUMARATE,CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C.O=C(O)/C=C/C(=O)O -958,1996.0,CHEMBL1487,Small molecule,ATORVASTATIN,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O -959,1962.0,CHEMBL1488,Small molecule,URACIL MUSTARD,Oc1ncc(N(CCCl)CCCl)c(O)n1 -960,2004.0,CHEMBL1489,Small molecule,AZACITIDINE,Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 -961,1949.0,CHEMBL1490,Small molecule,TRIHEXYPHENIDYL,OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1 -962,1992.0,CHEMBL1491,Small molecule,AMLODIPINE,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl -963,1974.0,CHEMBL400599,Small molecule,BENFLUOREX,CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1 -964,1982.0,CHEMBL1492,Small molecule,DIPHENYLPYRALINE,CN1CCC(OC(c2ccccc2)c2ccccc2)CC1 -965,1970.0,CHEMBL1493,Small molecule,FLAVOXATE,Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O -966,1982.0,CHEMBL1495,Small molecule,OXYPHENCYCLIMINE,CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1 -967,1979.0,CHEMBL404849,Small molecule,SULOCTIDIL,CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1 -968,2003.0,CHEMBL1496,Small molecule,ROSUVASTATIN,CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O -969,1967.0,CHEMBL1497,Small molecule,BETAMETHASONE VALERATE,CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C -970,1982.0,CHEMBL254219,Small molecule,DIGITOXIN,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O -971,1971.0,CHEMBL1501,Small molecule,FLUOCINONIDE,CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C -972,1984.0,CHEMBL398707,Small molecule,HYDROMORPHONE,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5 -973,1981.0,CHEMBL193,Small molecule,NIFEDIPINE,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-] -974,2000.0,CHEMBL1502,Small molecule,PANTOPRAZOLE,COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC -975,1989.0,CHEMBL1503,Small molecule,OMEPRAZOLE,COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1 -976,1960.0,CHEMBL1504,Small molecule,TRIAMCINOLONE ACETONIDE,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 -977,2001.0,CHEMBL1505,Small molecule,ALMOTRIPTAN,CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12 -978,1982.0,CHEMBL1506,Small molecule,CHLORAMPHENICOL PALMITATE,CCCCCCCCCCCCCCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1 -979,2002.0,CHEMBL1508,Small molecule,ESCITALOPRAM,CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 -980,2001.0,CHEMBL1509,Small molecule,DROSPIRENONE,C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12 -981,2002.0,CHEMBL1510,Small molecule,ELETRIPTAN,CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12 -982,2010.0,CHEMBL1511,Small molecule,ESTRADIOL VALERATE,CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C -983,1981.0,CHEMBL1512,Small molecule,FLUNISOLIDE,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 -984,1997.0,CHEMBL1513,Small molecule,IRBESARTAN,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 -985,1993.0,CHEMBL1514,Small molecule,LEVOMETHADYL ACETATE,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1 -986,1982.0,CHEMBL249837,Small molecule,METHACYCLINE,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12 -987,1950.0,CHEMBL1515,Small molecule,METHIMAZOLE,Cn1ccnc1S -988,1964.0,CHEMBL1517,Small molecule,OXYTETRACYCLINE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12 -989,1947.0,CHEMBL1518,Small molecule,PROPYLTHIOURACIL,CCCc1cc(=O)[nH]c(=S)[nH]1 -990,1996.0,CHEMBL1519,Small molecule,TRANDOLAPRIL,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21 -991,2003.0,CHEMBL1520,Small molecule,VARDENAFIL,CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12 -992,1999.0,CHEMBL1521,Small molecule,ZALEPLON,CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1 -993,2004.0,CHEMBL1522,Small molecule,ESZOPICLONE,CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1 -994,1986.0,CHEMBL1525,Small molecule,PERMETHRIN,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1 -995,2007.0,CHEMBL254316,Small molecule,RALTEGRAVIR,Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1 -996,2016.0,CHEMBL254468,Small molecule,FLUCICLOVINE F18,N[C@]1(C(=O)O)C[C@@H]([18F])C1 -997,2008.0,CHEMBL256087,Small molecule,MENTHOL,CC1CCC(C(C)C)C(O)C1 -998,1972.0,CHEMBL1528,Small molecule,SODIUM FLUORIDE,[F-].[Na+] -999,1967.0,CHEMBL1529,Small molecule,DIPHENIDOL HYDROCHLORIDE,Cl.OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1 -1000,2007.0,CHEMBL255863,Small molecule,NILOTINIB,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 -1001,1973.0,CHEMBL403664,Small molecule,BLEOMYCIN,Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1)[C@@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1 -1002,2009.0,CHEMBL259209,Small molecule,MILNACIPRAN,CCN(CC)C(=O)C1(c2ccccc2)CC1CN -1003,2022.0,CHEMBL259571,Small molecule,TAPINAROF,CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O -1004,2001.0,CHEMBL1531,Small molecule,ETONOGESTREL,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC -1005,1963.0,CHEMBL1532,Small molecule,QUINETHAZONE,CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1 -1006,1992.0,CHEMBL1533,Small molecule,DESOGESTREL,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3C(=C)C[C@@]21CC -1007,1993.0,CHEMBL1534,Small molecule,RIBOFLAVIN,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C -1008,1955.0,CHEMBL1535,Small molecule,HYDROXYCHLOROQUINE,CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12 -1009,1941.0,CHEMBL1536,Small molecule,ERGOCALCIFEROL,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12 -1010,1982.0,CHEMBL261772,Small molecule,MECLOCYCLINE SULFOSALICYLATE,C=C1c2c(Cl)ccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.O=C(O)c1cc(S(=O)(=O)O)ccc1O -1011,1982.0,CHEMBL1537,Small molecule,AZLOCILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O -1012,2001.0,CHEMBL1538,Small molecule,TENOFOVIR DISOPROXIL,CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C -1013,1981.0,CHEMBL1539,Small molecule,SULFADOXINE,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC -1014,1996.0,CHEMBL1540,Small molecule,PENCICLOVIR,Nc1nc(O)c2ncn(CCC(CO)CO)c2n1 -1015,1989.0,CHEMBL1541,Small molecule,CEFIXIME,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1 -1016,1968.0,CHEMBL1542,Small molecule,AZATHIOPRINE,Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12 -1017,2010.0,CHEMBL260538,Small molecule,ULIPRISTAL ACETATE,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C -1018,1956.0,CHEMBL1544,Small molecule,LIOTHYRONINE,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O -1019,2014.0,CHEMBL408513,Small molecule,BELINOSTAT,O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO -1020,2008.0,CHEMBL270190,Small molecule,ALVIMOPAN,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1 -1021,1969.0,CHEMBL1546,Small molecule,HYDROXYAMPHETAMINE,CC(N)Cc1ccc(O)cc1 -1022,1985.0,CHEMBL1547,Small molecule,THIAMINE,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1 -1023,2011.0,CHEMBL271227,Small molecule,ABIRATERONE ACETATE,CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1 -1024,1950.0,CHEMBL404520,Small molecule,CHLORTETRACYCLINE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12 -1025,1955.0,CHEMBL1549,Small molecule,HYDROCORTISONE CYPIONATE,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 -1026,2014.0,CHEMBL429910,Small molecule,DAPAGLIFLOZIN,CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 -1027,1987.0,CHEMBL1551,Small molecule,URSODIOL,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C -1028,2015.0,CHEMBL406393,Small molecule,DEOXYCHOLIC ACID,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C -1029,2022.0,CHEMBL272427,Small molecule,TAURURSODIOL,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C -1030,2001.0,CHEMBL1555,Small molecule,GALANTAMINE HYDROBROMIDE,Br.COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2 -1031,1985.0,CHEMBL196,Small molecule,ASCORBIC ACID,O=C1O[C@H]([C@@H](O)CO)C(O)=C1O -1032,1974.0,CHEMBL1557,Small molecule,DOPAMINE HYDROCHLORIDE,Cl.NCCc1ccc(O)c(O)c1 -1033,1976.0,CHEMBL1558,Small molecule,PRAZOSIN HYDROCHLORIDE,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC.Cl -1034,1974.0,CHEMBL1559,Small molecule,MICONAZOLE NITRATE,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O -1035,1964.0,CHEMBL450895,Small molecule,NYSTATIN,C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O -1036,1981.0,CHEMBL1560,Small molecule,CAPTOPRIL,C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O -1037,1960.0,CHEMBL517712,Small molecule,ATROPINE,CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2 -1038,1996.0,CHEMBL1561,Small molecule,MIGLITOL,OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO -1039,1979.0,CHEMBL1563,Small molecule,DAUNORUBICIN HYDROCHLORIDE,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl -1040,1981.0,CHEMBL511142,Small molecule,BUPRENORPHINE,CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 -1041,1982.0,CHEMBL1564,Small molecule,DIPHENYLPYRALINE HYDROCHLORIDE,CN1CCC(OC(c2ccccc2)c2ccccc2)CC1.Cl -1042,2017.0,CHEMBL529437,Small molecule,COCAINE HYDROCHLORIDE,COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C.Cl -1043,2015.0,CHEMBL471737,Small molecule,IVABRADINE,COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2 -1044,2006.0,CHEMBL1567,Small molecule,SUNITINIB MALATE,CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.O=C(O)C[C@H](O)C(=O)O -1045,2013.0,CHEMBL501849,Small molecule,SIMEPREVIR,COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C -1046,1968.0,CHEMBL1569,Small molecule,AMANTADINE HYDROCHLORIDE,Cl.NC12CC3CC(CC(C3)C1)C2 -1047,1982.0,CHEMBL1570,Small molecule,SULFOXONE,O=S(O)CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)O)cc2)cc1 -1048,1992.0,CHEMBL452231,Small molecule,TENIPOSIDE,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O -1049,1969.0,CHEMBL1571,Small molecule,TESTOLACTONE,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)OC(=O)CC[C@@H]12 -1050,1978.0,CHEMBL462394,Small molecule,METRIZAMIDE,CC(=O)Nc1c(I)c(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c(I)c(N(C)C(C)=O)c1I -1051,1983.0,CHEMBL1572,Small molecule,NETILMICIN,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O -1052,1959.0,CHEMBL1574,Small molecule,PHENTERMINE,CC(C)(N)Cc1ccccc1 -1053,1982.0,CHEMBL1576,Small molecule,ETHINAMATE,C#CC1(OC(N)=O)CCCCC1 -1054,1960.0,CHEMBL1577,Small molecule,METHYCLOTHIAZIDE,CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O -1055,1962.0,CHEMBL1578,Small molecule,ANISOTROPINE METHYLBROMIDE,CCCC(CCC)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C.[Br-] -1056,1991.0,CHEMBL1580,Small molecule,PENTOSTATIN,OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)C[C@@H]1O -1057,1993.0,CHEMBL1581,Small molecule,PERINDOPRIL,CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC -1058,1980.0,CHEMBL1583,Small molecule,BACAMPICILLIN,CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C -1059,1969.0,CHEMBL1584,Small molecule,PIPERACETAZINE,CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2 -1060,1966.0,CHEMBL1585,Small molecule,PIPOBROMAN,O=C(CCBr)N1CCN(C(=O)CCBr)CC1 -1061,1961.0,CHEMBL1587,Small molecule,POLYTHIAZIDE,CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O -1062,2008.0,CHEMBL487253,Small molecule,BENDAMUSTINE,Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21 -1063,1985.0,CHEMBL1588,Small molecule,THIAMINE,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.[Cl-] -1064,1964.0,CHEMBL1589,Small molecule,ACETOHEXAMIDE,CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1 -1065,1963.0,CHEMBL1590,Small molecule,PSEUDOEPHEDRINE,CN[C@@H](C)[C@@H](O)c1ccccc1 -1066,1960.0,CHEMBL1591,Small molecule,DEMECLOCYCLINE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12 -1067,1991.0,CHEMBL1592,Small molecule,QUINAPRIL,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O -1068,1993.0,CHEMBL1594,Small molecule,PANTOTHENIC ACID,CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O -1069,1983.0,CHEMBL1595,Small molecule,DIHYDROCODEINE,COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341 -1070,2019.0,CHEMBL462605,Small molecule,PITOLISANT,Clc1ccc(CCCOCCCN2CCCCC2)cc1 -1071,1972.0,CHEMBL1596,Small molecule,CARBENICILLIN INDANYL,CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)O -1072,1946.0,CHEMBL1597,Small molecule,DIMERCAPROL,OCC(S)CS -1073,1974.0,CHEMBL1599,Small molecule,CEPHAPIRIN,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1 -1074,1984.0,CHEMBL1601,Small molecule,CEFONICID,O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12 -1075,1974.0,CHEMBL1604,Small molecule,CEPHRADINE,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1 -1076,1995.0,CHEMBL1605,Small molecule,CEFTIBUTEN,Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1 -1077,1953.0,CHEMBL454950,Small molecule,TETRACYCLINE HYDROCHLORIDE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.Cl -1078,1996.0,CHEMBL1607,Small molecule,TOPOTECAN HYDROCHLORIDE,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1.Cl -1079,2008.0,CHEMBL461101,Small molecule,ELTROMBOPAG,CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O -1080,1985.0,CHEMBL474579,Small molecule,CEFOTETAN,CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 -1081,2014.0,CHEMBL514800,Small molecule,APREMILAST,CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC -1082,1956.0,CHEMBL1611,Small molecule,PHENYTOIN SODIUM,O=C1N=C([O-])NC1(c1ccccc1)c1ccccc1.[Na+] -1083,2017.0,CHEMBL512351,Small molecule,BETRIXABAN,COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1 -1084,2012.0,CHEMBL473417,Small molecule,VISMODEGIB,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1 -1085,2007.0,CHEMBL491571,Small molecule,DORIPENEM,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12 -1086,1974.0,CHEMBL359744,Small molecule,DOXORUBICIN HYDROCHLORIDE,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl -1087,1982.0,CHEMBL1614,Small molecule,DESLANOSIDE,C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1 -1088,2004.0,CHEMBL1616,Small molecule,APOMORPHINE HYDROCHLORIDE,CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl -1089,2004.0,CHEMBL1617,Small molecule,RIFAXIMIN,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C -1090,1978.0,CHEMBL1618,Small molecule,CEFAMANDOLE NAFATE,Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](OC=O)c3ccccc3)[C@H]2SC1.[Na+] -1091,1993.0,CHEMBL1619,Small molecule,CLADRIBINE,Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 -1092,1946.0,CHEMBL1620,Small molecule,DIPHENHYDRAMINE HYDROCHLORIDE,CN(C)CCOC(c1ccccc1)c1ccccc1.Cl -1093,2006.0,CHEMBL1621,Small molecule,PALIPERIDONE,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O -1094,1956.0,CHEMBL524004,Small molecule,MEPENZOLATE,C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1 -1095,1957.0,CHEMBL1623,Small molecule,MECLIZINE,Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1 -1096,2000.0,CHEMBL1624,Small molecule,LEVOTHYROXINE,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O -1097,1992.0,CHEMBL1625,Small molecule,OXYBENZONE,COc1ccc(C(=O)c2ccccc2)c(O)c1 -1098,1977.0,CHEMBL1626,Small molecule,CLEMASTINE,CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1 -1099,2014.0,CHEMBL521686,Small molecule,OLAPARIB,O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1 -1100,2007.0,CHEMBL518520,Small molecule,RALTEGRAVIR POTASSIUM,Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n2C)o1.[K+] -1101,1974.0,CHEMBL1632,Small molecule,CEPHALOTHIN SODIUM,CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1.[Na+] -1102,1999.0,CHEMBL1633,Small molecule,KETOTIFEN FUMARATE,CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.O=C(O)/C=C/C(=O)O -1103,1996.0,CHEMBL1637,Small molecule,GEMCITABINE HYDROCHLORIDE,Cl.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 -1104,2007.0,CHEMBL1639,Small molecule,ALISKIREN,COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC -1105,2004.0,CHEMBL1640,Small molecule,TRYPAN BLUE,Cc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(N)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(N)c2c1O.[Na+].[Na+].[Na+].[Na+] -1106,1960.0,CHEMBL1641,Small molecule,HYDROCORTISONE PHOSPHORIC ACID,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)(O)O -1107,1962.0,CHEMBL485253,Small molecule,METHYSERGIDE,CCC(CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1 -1108,2001.0,CHEMBL1642,Small molecule,IMATINIB MESYLATE,CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 -1109,1985.0,CHEMBL1643,Small molecule,RIBAVIRIN,NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1 -1110,1978.0,CHEMBL1644,Small molecule,CEFADROXIL,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1 -1111,1977.0,CHEMBL494753,Small molecule,ESTRONE SULFURIC ACID,C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O -1112,1959.0,CHEMBL1646,Small molecule,INDOCYANINE GREEN,CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.[Na+] -1113,1990.0,CHEMBL1648,Small molecule,ISRADIPINE,COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12 -1114,2014.0,CHEMBL493982,Small molecule,VORAPAXAR,CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1 -1115,1950.0,CHEMBL1650,Small molecule,CORTISONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C -1116,2009.0,CHEMBL477772,Small molecule,PAZOPANIB,Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O -1117,1956.0,CHEMBL1652,Small molecule,AMBENONIUM,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl -1118,1963.0,CHEMBL501867,Small molecule,VINCRISTINE SULFATE,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O -1119,1994.0,CHEMBL1653,Small molecule,PHENIRAMINE MALEATE,CN(C)CCC(c1ccccc1)c1ccccn1.O=C(O)/C=C\C(=O)O -1120,2015.0,CHEMBL450449,Small molecule,TRABECTEDIN,COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4 -1121,1998.0,CHEMBL1654,Small molecule,RISEDRONATE SODIUM,O=P([O-])(O)C(O)(Cc1cccnc1)P(=O)(O)O.[Na+] -1122,1997.0,CHEMBL1655,Small molecule,TOREMIFENE,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1 -1123,1997.0,CHEMBL1657,Small molecule,TAZAROTENE,CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1 -1124,2007.0,CHEMBL1658,Small molecule,RETAPAMULIN,C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O -1125,1950.0,CHEMBL1659,Small molecule,CHLORPHENIRAMINE MALEATE,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O -1126,2009.0,CHEMBL507870,Small molecule,TELAVANCIN,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)c(CNCP(=O)(O)O)c(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O -1127,2001.0,CHEMBL499808,Small molecule,CASPOFUNGIN,CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O -1128,2010.0,CHEMBL501122,Small molecule,CEFTAROLINE FOSAMIL,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(NP(=O)(O)O)n1 -1129,1998.0,CHEMBL1660,Small molecule,RIFAPENTINE,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C -1130,2020.0,CHEMBL1661,Small molecule,LACTITOL,OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO -1131,2017.0,CHEMBL498847,Small molecule,SECNIDAZOLE,Cc1ncc([N+](=O)[O-])n1CC(C)O -1132,2001.0,CHEMBL1663,Small molecule,PERFLUTREN,FC(F)(F)C(F)(F)C(F)(F)F -1133,2013.0,CHEMBL523299,Small molecule,UMECLIDINIUM BROMIDE,OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2.[Br-] -1134,2015.0,CHEMBL483254,Small molecule,PANOBINOSTAT,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1 -1135,2003.0,CHEMBL1664,Small molecule,FOSAMPRENAVIR,CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 -1136,2005.0,CHEMBL457547,Small molecule,MICAFUNGIN,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1 -1137,1956.0,CHEMBL1668,Small molecule,RESCINNAMINE,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC -1138,1982.0,CHEMBL459265,Small molecule,HEXAMETHYL PARAROSANILINE,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 -1139,1970.0,CHEMBL1670,Small molecule,MITOTANE,Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1 -1140,1967.0,CHEMBL1671,Small molecule,PROPRANOLOL HYDROCHLORIDE,CC(C)NCC(O)COc1cccc2ccccc12.Cl -1141,2001.0,CHEMBL454446,Small molecule,CEFDITOREN PIVOXIL,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 -1142,2007.0,CHEMBL1676,Small molecule,FLUTICASONE FUROATE,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF -1143,1993.0,CHEMBL1677,Small molecule,TACRINE HYDROCHLORIDE,Cl.Nc1c2c(nc3ccccc13)CCCC2 -1144,1996.0,CHEMBL1678,Small molecule,DONEPEZIL HYDROCHLORIDE,COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl -1145,1982.0,CHEMBL507674,Small molecule,CEFOPERAZONE,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O -1146,1952.0,CHEMBL1679,Small molecule,LEUCOVORIN,Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O -1147,1984.0,CHEMBL1681,Small molecule,IODOHIPPURATE,O=C(O)CNC(=O)c1ccccc1I -1148,1982.0,CHEMBL1683,Small molecule,HYDROCORTISONE BUTYRATE,CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C -1149,2018.0,CHEMBL502182,Small molecule,ELAGOLIX SODIUM,COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)[O-])c3ccccc3)c2=O)c1F.[Na+] -1150,1959.0,CHEMBL1684,Small molecule,BENDROFLUMETHIAZIDE,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O -1151,1989.0,CHEMBL1685,Small molecule,DEZOCINE,C[C@@]12CCCCC[C@@H](Cc3ccc(O)cc31)[C@@H]2N -1152,2021.0,CHEMBL515408,Small molecule,MARIBAVIR,CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O -1153,2016.0,CHEMBL484785,Small molecule,CRISABOROLE,N#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1 -1154,2014.0,CHEMBL502835,Small molecule,NINTEDANIB,COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1 -1155,1985.0,CHEMBL1689,Small molecule,TOLAZOLINE HYDROCHLORIDE,Cl.c1ccc(CC2=NCCN2)cc1 -1156,1955.0,CHEMBL1690,Small molecule,HYDROXYCHLOROQUINE SULFATE,CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=S(=O)(O)O -1157,1989.0,CHEMBL535650,Small molecule,MEFLOQUINE HYDROCHLORIDE,Cl.OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1 -1158,1985.0,CHEMBL1691,Small molecule,BETAXOLOL HYDROCHLORIDE,CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1.Cl -1159,1953.0,CHEMBL542541,Small molecule,HYDRALAZINE HYDROCHLORIDE,Cl.NNc1nncc2ccccc12 -1160,2010.0,CHEMBL544665,Small molecule,FINGOLIMOD HYDROCHLORIDE,CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1.Cl -1161,1959.0,CHEMBL1692,Small molecule,IMIPRAMINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2CCc2ccccc21.Cl -1162,1959.0,CHEMBL1693,Small molecule,DIETHYLPROPION HYDROCHLORIDE,CCN(CC)C(C)C(=O)c1ccccc1.Cl -1163,1991.0,CHEMBL1694,Small molecule,BENAZEPRIL HYDROCHLORIDE,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O.Cl -1164,1997.0,CHEMBL1695,Small molecule,TIAGABINE HYDROCHLORIDE,Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C.Cl -1165,1964.0,CHEMBL1696,Small molecule,DESIPRAMINE HYDROCHLORIDE,CNCCCN1c2ccccc2CCc2ccccc21.Cl -1166,1982.0,CHEMBL1697,Small molecule,DILTIAZEM HYDROCHLORIDE,COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.Cl -1167,1985.0,CHEMBL1698,Small molecule,BUPROPION HYDROCHLORIDE,CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.Cl -1168,2003.0,CHEMBL1699,Small molecule,MEMANTINE HYDROCHLORIDE,CC12CC3CC(C)(C1)CC(N)(C3)C2.Cl -1169,1992.0,CHEMBL1700,Small molecule,SOTALOL HYDROCHLORIDE,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1.Cl -1170,1942.0,CHEMBL1701,Small molecule,MEPERIDINE HYDROCHLORIDE,CCOC(=O)C1(c2ccccc2)CCN(C)CC1.Cl -1171,2002.0,CHEMBL1702,Small molecule,ATOMOXETINE HYDROCHLORIDE,CNCC[C@@H](Oc1ccccc1C)c1ccccc1.Cl -1172,1995.0,CHEMBL1703,Small molecule,METFORMIN HYDROCHLORIDE,CN(C)C(=N)NC(=N)N.Cl -1173,1974.0,CHEMBL1705,Small molecule,CLONIDINE HYDROCHLORIDE,Cl.Clc1cccc(Cl)c1NC1=NCCN1 -1174,1971.0,CHEMBL1706,Small molecule,NAPHAZOLINE HYDROCHLORIDE,Cl.c1ccc2c(CC3=NCCN3)cccc2c1 -1175,1976.0,CHEMBL1707,Small molecule,LOPERAMIDE HYDROCHLORIDE,CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1.Cl -1176,1992.0,CHEMBL1708,Small molecule,PAROXETINE HYDROCHLORIDE,Cl.Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1 -1177,1991.0,CHEMBL1709,Small molecule,SERTRALINE HYDROCHLORIDE,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl -1178,1993.0,CHEMBL535396,Small molecule,RIMANTADINE HYDROCHLORIDE,CC(N)C12CC3CC(CC(C3)C1)C2.Cl -1179,1956.0,CHEMBL1711,Small molecule,ISOPROTERENOL HYDROCHLORIDE,CC(C)NCC(O)c1ccc(O)c(O)c1.Cl -1180,1957.0,CHEMBL1713,Small molecule,CHLORPROMAZINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.Cl -1181,1970.0,CHEMBL1714,Small molecule,KETAMINE HYDROCHLORIDE,CNC1(c2ccccc2Cl)CCCCC1=O.Cl -1182,1999.0,CHEMBL1715,Small molecule,PIOGLITAZONE HYDROCHLORIDE,CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.Cl -1183,1961.0,CHEMBL1716,Small molecule,CYPROHEPTADINE HYDROCHLORIDE,CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1.Cl -1184,1991.0,CHEMBL1717,Small molecule,TICLOPIDINE HYDROCHLORIDE,Cl.Clc1ccccc1CN1CCc2sccc2C1 -1185,1971.0,CHEMBL1718,Small molecule,NALOXONE HYDROCHLORIDE,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.Cl -1186,1986.0,CHEMBL539770,Small molecule,TERODILINE HYDROCHLORIDE,CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C.Cl -1187,1996.0,CHEMBL1719,Small molecule,OLOPATADINE HYDROCHLORIDE,CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21.Cl -1188,2003.0,CHEMBL1720,Small molecule,PALONOSETRON HYDROCHLORIDE,Cl.O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2 -1189,1955.0,CHEMBL1722,Small molecule,METHYLPHENIDATE HYDROCHLORIDE,COC(=O)C(c1ccccc1)C1CCCCN1.Cl -1190,2003.0,CHEMBL1723,Small molecule,ALFUZOSIN HYDROCHLORIDE,COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC.Cl -1191,1956.0,CHEMBL1724,Small molecule,MEPENZOLATE BROMIDE,C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-] -1192,1995.0,CHEMBL1725,Small molecule,IOPROMIDE,COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I -1193,1995.0,CHEMBL1726,Small molecule,NISOLDIPINE,COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-] -1194,1971.0,CHEMBL1727,Small molecule,CEPHALEXIN,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1 -1195,1992.0,CHEMBL1728,Small molecule,LOMEFLOXACIN HYDROCHLORIDE,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21.Cl -1196,1993.0,CHEMBL1729,Small molecule,CISAPRIDE,COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC -1197,1981.0,CHEMBL1730,Small molecule,CEFOTAXIME,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 -1198,1981.0,CHEMBL1731,Small molecule,MEZLOCILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O -1199,1946.0,CHEMBL1732,Small molecule,DIHYDROERGOTAMINE,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 -1200,1969.0,CHEMBL564085,Small molecule,TROLEANDOMYCIN,CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O -1201,1994.0,CHEMBL553025,Small molecule,VINORELBINE,CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2 -1202,2010.0,CHEMBL539697,Small molecule,DABIGATRAN ETEXILATE,CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 -1203,2004.0,CHEMBL1734,Small molecule,SOLIFENACIN,O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1 -1204,2012.0,CHEMBL551466,Small molecule,ACLIDINIUM BROMIDE,O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-] -1205,1996.0,CHEMBL1735,Small molecule,INDINAVIR SULFATE,CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O=S(=O)(O)O -1206,2016.0,CHEMBL550495,Small molecule,METHYLENE BLUE,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.O.O.O.[Cl-] -1207,1994.0,CHEMBL538943,Small molecule,VINORELBINE TARTRATE,CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O -1208,1998.0,CHEMBL1737,Small molecule,SILDENAFIL CITRATE,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.O=C(O)CC(O)(CC(=O)O)C(=O)O -1209,2005.0,CHEMBL550348,Small molecule,DEFERASIROX,O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1 -1210,1995.0,CHEMBL1738,Small molecule,DEXRAZOXANE,C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1 -1211,1982.0,CHEMBL1739,Small molecule,METOCURINE IODIDE,COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3.[I-].[I-] -1212,1991.0,CHEMBL1741,Small molecule,CLARITHROMYCIN,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O -1213,2009.0,CHEMBL566534,Small molecule,ARTEMETHER,CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3 -1214,2016.0,CHEMBL566315,Small molecule,OBETICHOLIC ACID,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12 -1215,2014.0,CHEMBL566752,Small molecule,FLORBETABEN F18,CNc1ccc(/C=C/c2ccc(OCCOCCOCC[18F])cc2)cc1 -1216,1996.0,CHEMBL1746,Small molecule,SODIUM PHENYLBUTYRATE,O=C([O-])CCCc1ccccc1.[Na+] -1217,2013.0,CHEMBL579205,Small molecule,FLUTEMETAMOL,CNc1ccc(-c2nc3ccc(O)cc3s2)cc1F -1218,1975.0,CHEMBL1747,Small molecule,TOBRAMYCIN,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O -1219,1979.0,CHEMBL569713,Small molecule,SCOPOLAMINE,CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12 -1220,2020.0,CHEMBL571546,Small molecule,TIRBANIBULIN,O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1 -1221,1982.0,CHEMBL1749,Small molecule,EDETATE DISODIUM,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O.[Na+].[Na+] -1222,2004.0,CHEMBL1750,Small molecule,CLOFARABINE,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F -1223,1975.0,CHEMBL1751,Small molecule,DIGOXIN,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O -1224,1951.0,CHEMBL1752,Small molecule,DYPHYLLINE,Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O -1225,1970.0,CHEMBL1753,Small molecule,CLINDAMYCIN,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1 -1226,1965.0,CHEMBL1754,Small molecule,DOXAPRAM,CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O -1227,2005.0,CHEMBL1755,Small molecule,CONIVAPTAN,Cc1nc2c([nH]1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)CC2 -1228,1981.0,CHEMBL1756,Small molecule,ESTRAMUSTINE PHOSPHATE,C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O -1229,1996.0,CHEMBL1757,Small molecule,FOSFOMYCIN,C[C@@H]1O[C@@H]1P(=O)(O)O -1230,1974.0,CHEMBL1760,Small molecule,TERBUTALINE,CC(C)(C)NCC(O)c1cc(O)cc(O)c1 -1231,1955.0,CHEMBL1761,Small molecule,PROCYCLIDINE HYDROCHLORIDE,Cl.OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1 -1232,1984.0,CHEMBL1762,Small molecule,TOCAINIDE,Cc1cccc(C)c1NC(=O)C(C)N -1233,1959.0,CHEMBL1763,Small molecule,HYDROFLUMETHIAZIDE,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O -1234,1982.0,CHEMBL1764,Small molecule,LEVOMEPROMAZINE,COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2 -1235,1977.0,CHEMBL1766,Small molecule,DESOXIMETASONE,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO -1236,1948.0,CHEMBL1768,Small molecule,BETHANECHOL CHLORIDE,CC(C[N+](C)(C)C)OC(N)=O.[Cl-] -1237,1982.0,CHEMBL1769,Small molecule,PROPOXYCAINE HYDROCHLORIDE,CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC.Cl -1238,1990.0,CHEMBL1770,Small molecule,LEVAMISOLE HYDROCHLORIDE,Cl.c1ccc([C@H]2CN3CCSC3=N2)cc1 -1239,2006.0,CHEMBL591665,Small molecule,SODIUM ASCORBATE,O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O.[Na+] -1240,1997.0,CHEMBL1771,Small molecule,CLOPIDOGREL,COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1 -1241,1998.0,CHEMBL1773,Small molecule,CAPECITABINE,CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F -1242,2020.0,CHEMBL589586,Small molecule,MONOMETHYL FUMARATE,COC(=O)/C=C/C(=O)O -1243,2011.0,CHEMBL601719,Small molecule,CRIZOTINIB,C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl -1244,2014.0,CHEMBL605846,Small molecule,OLODATEROL,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 -1245,1965.0,CHEMBL607710,Small molecule,CHLORPHENESIN CARBAMATE,NC(=O)OCC(O)COc1ccc(Cl)cc1 -1246,1982.0,CHEMBL606260,Small molecule,CARBENICILLIN DISODIUM,CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+].[Na+] -1247,2017.0,CHEMBL608533,Small molecule,MIDOSTAURIN,CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 -1248,2016.0,CHEMBL607400,Small molecule,BRIVARACETAM,CCC[C@@H]1CC(=O)N([C@@H](CC)C(N)=O)C1 -1249,1985.0,CHEMBL43708,Small molecule,IMIPENEM,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12.O -1250,2004.0,CHEMBL1079742,Small molecule,ERLOTINIB HYDROCHLORIDE,C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.Cl -1251,1962.0,CHEMBL1079604,Small molecule,METAXALONE,Cc1cc(C)cc(OCC2CNC(=O)O2)c1 -1252,1994.0,CHEMBL1086863,Small molecule,FLUDEOXYGLUCOSE,OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@@H]1O -1253,1996.0,CHEMBL1077896,Small molecule,ROPIVACAINE,CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C -1254,1984.0,CHEMBL1089221,Small molecule,BENDAZAC,O=C(O)COc1nn(Cc2ccccc2)c2ccccc12 -1255,2020.0,CHEMBL1089318,Small molecule,OPICAPONE,Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1 -1256,2004.0,CHEMBL1089641,Small molecule,TRYPAN BLUE,Cc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O -1257,1994.0,CHEMBL1092067,Small molecule,FLUDEOXYGLUCOSE F 18,OC[C@H]1O[C@H](O)[C@H]([18F])[C@@H](O)[C@@H]1O -1258,2022.0,CHEMBL1091250,Small molecule,INDIGOTINDISULFONATE,O=C1/C(=C2\Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21 -1259,2004.0,CHEMBL1096562,Small molecule,METHYL AMINOLEVULINATE,COC(=O)CCC(=O)CN -1260,1991.0,CHEMBL1096882,Small molecule,FLUDARABINE PHOSPHATE,Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O -1261,1986.0,CHEMBL1094966,Small molecule,PIRBUTEROL,CC(C)(C)NCC(O)c1ccc(O)c(CO)n1 -1262,1998.0,CHEMBL1096885,Small molecule,VALRUBICIN,CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O -1263,2017.0,CHEMBL1094636,Small molecule,NIRAPARIB,NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12 -1264,1986.0,CHEMBL1095292,Small molecule,BRETYLIUM TOSYLATE,CC[N+](C)(C)Cc1ccccc1Br.Cc1ccc(S(=O)(=O)[O-])cc1 -1265,1987.0,CHEMBL1095930,Small molecule,CEFUROXIME AXETIL,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)c1ccco1 -1266,1988.0,CHEMBL1098319,Small molecule,MESNA,O=S(=O)(O)CCS -1267,2011.0,CHEMBL1095777,Small molecule,INDACATEROL,CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2 -1268,2015.0,CHEMBL1097279,Small molecule,CANGRELOR TETRASODIUM,CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+] -1269,2002.0,CHEMBL1095097,Small molecule,EPLERENONE,COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13 -1270,2011.0,CHEMBL1098659,Small molecule,WATER,O -1271,2021.0,CHEMBL1096146,Small molecule,PONESIMOD,CCC/N=C1\S/C(=C\c2ccc(OC[C@H](O)CO)c(Cl)c2)C(=O)N1c1ccccc1C -1272,2014.0,CHEMBL1083659,Small molecule,SUVOREXANT,Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1 -1273,1997.0,CHEMBL1083385,Small molecule,CLOPIDOGREL BISULFATE,COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1.O=S(=O)(O)O -1274,1985.0,CHEMBL1083993,Small molecule,AMIODARONE HYDROCHLORIDE,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl -1275,2019.0,CHEMBL1086440,Small molecule,TRICLABENDAZOLE,CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1 -1276,2012.0,CHEMBL1082407,Small molecule,ENZALUTAMIDE,CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F -1277,1994.0,CHEMBL1082607,Small molecule,SALMETEROL XINAFOATE,O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O -1278,2013.0,CHEMBL1084172,Small molecule,VILANTEROL TRIFENATATE,O=C(O)C(c1ccccc1)(c1ccccc1)c1ccccc1.OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O -1279,1985.0,CHEMBL1159650,Small molecule,CLOBETASOL PROPIONATE,CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C -1280,2007.0,CHEMBL1160819,Small molecule,"AMMONIA SOLUTION, STRONG",N -1281,2011.0,CHEMBL1161681,Small molecule,NITROUS ACID,O=NO -1282,2009.0,CHEMBL1164729,Small molecule,FEBUXOSTAT,Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O -1283,2012.0,CHEMBL1171837,Small molecule,PONATINIB,Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12 -1284,2013.0,CHEMBL1173655,Small molecule,AFATINIB,CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 -1285,2016.0,CHEMBL1173055,Small molecule,RUCAPARIB,CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1 -1286,1955.0,CHEMBL1179047,Small molecule,CHLOROPROCAINE,CCN(CC)CCOC(=O)c1ccc(N)cc1Cl -1287,1953.0,CHEMBL1180725,Small molecule,PROPANTHELINE,CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C -1288,1992.0,CHEMBL1182833,Small molecule,MIVACURIUM,COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2 -1289,2015.0,CHEMBL1183349,Small molecule,ISAVUCONAZONIUM,CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1 -1290,2008.0,CHEMBL1186579,Small molecule,METHYLNALTREXONE,C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5 -1291,1962.0,CHEMBL1186610,Small molecule,ANISOTROPINE,CCCC(CCC)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C -1292,2013.0,CHEMBL1187833,Small molecule,UMECLIDINIUM,OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2 -1293,1996.0,CHEMBL1189432,Small molecule,OLOPATADINE,CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21 -1294,2003.0,CHEMBL1189679,Small molecule,PALONOSETRON,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2 -1295,2012.0,CHEMBL1194325,Small molecule,ACLIDINIUM,O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1 -1296,1959.0,CHEMBL1194666,Small molecule,DIETHYLPROPION,CCN(CC)C(C)C(=O)c1ccccc1 -1297,2013.0,CHEMBL1198857,Small molecule,VILANTEROL,OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O -1298,1986.0,CHEMBL1199080,Small molecule,BRETYLIUM,CC[N+](C)(C)Cc1ccccc1Br -1299,2008.0,CHEMBL1199324,Small molecule,FOSAPREPITANT,C[C@@H](O[C@H]1OCCN(Cc2nn(P(=O)(O)O)c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 -1300,1982.0,CHEMBL1200321,Small molecule,SULFISOXAZOLE DIOLAMINE,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C.OCCNCCO -1301,2002.0,CHEMBL1200322,Small molecule,ESCITALOPRAM OXALATE,CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.O=C(O)C(=O)O -1302,1984.0,CHEMBL1200323,Small molecule,LABETALOL HYDROCHLORIDE,CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1.Cl -1303,1988.0,CHEMBL1200326,Small molecule,NICARDIPINE HYDROCHLORIDE,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1.Cl -1304,2004.0,CHEMBL1200328,Small molecule,DULOXETINE HYDROCHLORIDE,CNCC[C@H](Oc1cccc2ccccc12)c1cccs1.Cl -1305,1996.0,CHEMBL1200329,Small molecule,TIZANIDINE HYDROCHLORIDE,Cl.Clc1ccc2nsnc2c1NC1=NCCN1 -1306,1984.0,CHEMBL1200330,Small molecule,PILOCARPINE HYDROCHLORIDE,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.Cl -1307,1996.0,CHEMBL1200331,Small molecule,FOSFOMYCIN TROMETHAMINE,C[C@@H]1O[C@@H]1P(=O)(O)O.NC(CO)(CO)CO -1308,1967.0,CHEMBL1200332,Small molecule,PROTRIPTYLINE HYDROCHLORIDE,CNCCCC1c2ccccc2C=Cc2ccccc21.Cl -1309,1990.0,CHEMBL1200334,Small molecule,MORICIZINE HYDROCHLORIDE,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2.Cl -1310,1953.0,CHEMBL1200335,Small molecule,TESTOSTERONE ENANTHATE,CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C -1311,1989.0,CHEMBL1200338,Small molecule,PINACIDIL,CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C.O -1312,1952.0,CHEMBL1200339,Small molecule,PHENYLEPHRINE HYDROCHLORIDE,CNC[C@H](O)c1cccc(O)c1.Cl -1313,1999.0,CHEMBL1200340,Small molecule,OSELTAMIVIR PHOSPHATE,CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1.O=P(O)(O)O -1314,1989.0,CHEMBL1200341,Small molecule,INDECAINIDE HYDROCHLORIDE,CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21.Cl -1315,1982.0,CHEMBL1200342,Small molecule,PARAMETHASONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C -1316,1993.0,CHEMBL1200343,Small molecule,PERINDOPRIL ERBUMINE,CC(C)(C)N.CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC -1317,1957.0,CHEMBL1200347,Small molecule,ISOPROPAMIDE IODIDE,CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C.[I-] -1318,1985.0,CHEMBL1200348,Small molecule,SULCONAZOLE NITRATE,Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O -1319,1941.0,CHEMBL1200351,Small molecule,SULFADIAZINE SODIUM,Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1.[Na+] -1320,1946.0,CHEMBL1200354,Small molecule,SODIUM TETRADECYL SULFATE,CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-].[Na+] -1321,1979.0,CHEMBL1200356,Small molecule,CYCLACILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(=O)O -1322,1982.0,CHEMBL1200357,Small molecule,MOXALACTAM DISODIUM,CO[C@@]1(NC(=O)C(C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21.[Na+].[Na+] -1323,1987.0,CHEMBL1200358,Small molecule,SODIUM PHENYLACETATE,O=C([O-])Cc1ccccc1.[Na+] -1324,1966.0,CHEMBL1200359,Small molecule,SULFAMETER,COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1 -1325,1987.0,CHEMBL1200360,Small molecule,IOFETAMINE HYDROCHLORIDE I 123,CC(C)NC(C)Cc1ccc([123I])cc1.Cl -1326,1987.0,CHEMBL1200366,Small molecule,CEPHALEXIN HYDROCHLORIDE,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1.Cl.O -1327,1960.0,CHEMBL1200367,Small molecule,ECHOTHIOPHATE IODIDE,CCOP(=O)(OCC)SCC[N+](C)(C)C.[I-] -1328,1983.0,CHEMBL1200368,Small molecule,BENTIROMIDE,O=C(O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1 -1329,1984.0,CHEMBL1200370,Small molecule,BENZOYL PEROXIDE,O=C(OOC(=O)c1ccccc1)c1ccccc1 -1330,1999.0,CHEMBL1200374,Small molecule,EXEMESTANE,C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12 -1331,1953.0,CHEMBL1200375,Small molecule,EDETATE CALCIUM DISODIUM,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+].[Na+] -1332,1982.0,CHEMBL1200376,Small molecule,BETAMETHASONE BENZOATE,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccccc1)C(=O)CO -1333,1996.0,CHEMBL1200377,Small molecule,AMPHETAMINE ASPARTATE,CC(N)Cc1ccccc1.NC(CC(=O)O)C(=O)O -1334,1987.0,CHEMBL1200379,Small molecule,APRACLONIDINE HYDROCHLORIDE,Cl.Nc1cc(Cl)c(N=C2NCCN2)c(Cl)c1 -1335,1982.0,CHEMBL1200380,Small molecule,ACYCLOVIR SODIUM,Nc1nc([O-])c2ncn(COCCO)c2n1.[Na+] -1336,1990.0,CHEMBL1200382,Small molecule,BEPRIDIL HYDROCHLORIDE,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1.Cl.O -1337,1954.0,CHEMBL1200383,Small molecule,BENZTROPINE MESYLATE,CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2.CS(=O)(=O)O -1338,1975.0,CHEMBL1200384,Small molecule,BETAMETHASONE DIPROPIONATE,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C -1339,1997.0,CHEMBL1200385,Small molecule,ARBUTAMINE HYDROCHLORIDE,Cl.Oc1ccc(CCCCNC[C@H](O)c2ccc(O)c(O)c2)cc1 -1340,1991.0,CHEMBL1200386,Small molecule,PREDNICARBATE,CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C -1341,1975.0,CHEMBL1200387,Small molecule,AMPHETAMINE ADIPATE,CC(N)Cc1ccccc1.O=C(O)CCCCC(=O)O -1342,1974.0,CHEMBL1200388,Small molecule,CLOXACILLIN SODIUM,Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+] -1343,1965.0,CHEMBL1200391,Small molecule,TROMETHAMINE,NC(CO)(CO)CO -1344,1948.0,CHEMBL1200392,Small molecule,DOXYLAMINE SUCCINATE,CN(C)CCOC(C)(c1ccccc1)c1ccccn1.O=C(O)CCC(=O)O -1345,1997.0,CHEMBL1200393,Small molecule,GREPAFLOXACIN HYDROCHLORIDE,Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1.Cl -1346,1959.0,CHEMBL1200395,Small molecule,ORPHENADRINE CITRATE,Cc1ccccc1C(OCCN(C)C)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O -1347,1972.0,CHEMBL1200396,Small molecule,BUPIVACAINE HYDROCHLORIDE,CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C.Cl -1348,1996.0,CHEMBL1200397,Small molecule,BUTENAFINE HYDROCHLORIDE,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12.Cl -1349,1985.0,CHEMBL1200398,Small molecule,BUTOCONAZOLE NITRATE,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1.O=[N+]([O-])O -1350,1986.0,CHEMBL1200399,Small molecule,BUSPIRONE HYDROCHLORIDE,Cl.O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1 -1351,1974.0,CHEMBL1200400,Small molecule,AZATHIOPRINE SODIUM,Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[n-]c12.[Na+] -1352,1992.0,CHEMBL1200402,Small molecule,AMLODIPINE BESYLATE,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=S(=O)(O)c1ccccc1 -1353,1984.0,CHEMBL1200405,Small molecule,BITOLTEROL MESYLATE,CS(=O)(=O)O.Cc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1 -1354,1972.0,CHEMBL1200406,Small molecule,DIMENHYDRINATE,CN(C)CCOC(c1ccccc1)c1ccccc1.Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O -1355,1948.0,CHEMBL1200409,Small molecule,LIDOCAINE HYDROCHLORIDE,CCN(CC)CC(=O)Nc1c(C)cccc1C.Cl.O -1356,1969.0,CHEMBL1200410,Small molecule,PROCARBAZINE HYDROCHLORIDE,CNNCc1ccc(C(=O)NC(C)C)cc1.Cl -1357,1997.0,CHEMBL1200411,Small molecule,ROPINIROLE HYDROCHLORIDE,CCCN(CCC)CCc1cccc2c1CC(=O)N2.Cl -1358,1959.0,CHEMBL1200412,Small molecule,NANDROLONE PHENPROPIONATE,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1 -1359,1979.0,CHEMBL1200413,Small molecule,TETRAHYDROZOLINE HYDROCHLORIDE,Cl.c1ccc2c(c1)CCCC2C1=NCCN1 -1360,1978.0,CHEMBL1200418,Small molecule,DOBUTAMINE HYDROCHLORIDE,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1.Cl -1361,1974.0,CHEMBL1200419,Small molecule,MOLINDONE HYDROCHLORIDE,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2.Cl -1362,1985.0,CHEMBL1200420,Small molecule,MIDAZOLAM HYDROCHLORIDE,Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.Cl -1363,2004.0,CHEMBL1200424,Small molecule,PENTETATE ZINC TRISODIUM,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Zn+2] -1364,1982.0,CHEMBL1200425,Small molecule,PARGYLINE HYDROCHLORIDE,C#CCN(C)Cc1ccccc1.Cl -1365,1982.0,CHEMBL1200426,Small molecule,METHIXENE HYDROCHLORIDE,CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1.Cl.O -1366,2003.0,CHEMBL1200430,Small molecule,ESTRADIOL ACETATE,CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 -1367,1962.0,CHEMBL1200432,Small molecule,METHYLDOPATE HYDROCHLORIDE,CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1.Cl -1368,1981.0,CHEMBL1200434,Small molecule,OXTRIPHYLLINE,C[N+](C)(C)CCO.Cn1c(=O)c2[n-]cnc2n(C)c1=O -1369,1964.0,CHEMBL1200436,Small molecule,OXANDROLONE,C[C@]12COC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O -1370,1950.0,CHEMBL1200437,Small molecule,QUINIDINE GLUCONATE,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO -1371,1983.0,CHEMBL1200438,Small molecule,TIOCONAZOLE,Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1 -1372,1984.0,CHEMBL1200439,Small molecule,IODOHIPPURATE SODIUM I 123,O=C([O-])CNC(=O)c1ccccc1[123I].[Na+] -1373,1960.0,CHEMBL1200440,Small molecule,MEPIVACAINE HYDROCHLORIDE,Cc1cccc(C)c1NC(=O)C1CCCCN1C.Cl -1374,1986.0,CHEMBL1200444,Small molecule,PIRBUTEROL ACETATE,CC(=O)O.CC(C)(C)NCC(O)c1ccc(O)c(CO)n1 -1375,1948.0,CHEMBL1200446,Small molecule,TRIPELENNAMINE HYDROCHLORIDE,CN(C)CCN(Cc1ccccc1)c1ccccn1.Cl -1376,1997.0,CHEMBL1200448,Small molecule,TILUDRONATE DISODIUM,O=P([O-])(O)C(Sc1ccc(Cl)cc1)P(=O)([O-])O.[Na+].[Na+] -1377,1959.0,CHEMBL1200449,Small molecule,TRIAMCINOLONE DIACETATE,CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C -1378,2000.0,CHEMBL1200453,Small molecule,DOCOSANOL,CCCCCCCCCCCCCCCCCCCCCCO -1379,2001.0,CHEMBL1200454,Small molecule,VALGANCICLOVIR HYDROCHLORIDE,CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)nc(N)[nH]c21.Cl -1380,1985.0,CHEMBL1200455,Small molecule,IOHEXOL,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I -1381,1985.0,CHEMBL1200458,Small molecule,POTASSIUM CITRATE,O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[K+].[K+].[K+] -1382,1996.0,CHEMBL1200461,Small molecule,MIDODRINE HYDROCHLORIDE,COc1ccc(OC)c(C(O)CNC(=O)CN)c1.Cl -1383,2002.0,CHEMBL1200463,Small molecule,OXAPROZIN POTASSIUM,O=C([O-])CCc1nc(-c2ccccc2)c(-c2ccccc2)o1.[K+] -1384,1953.0,CHEMBL1200464,Small molecule,PROPARACAINE HYDROCHLORIDE,CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N.Cl -1385,1959.0,CHEMBL1200467,Small molecule,HYDROXYZINE PAMOATE,O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 -1386,1982.0,CHEMBL1200468,Small molecule,MALATHION,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC -1387,1956.0,CHEMBL1200469,Small molecule,PROMAZINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2Sc2ccccc21.Cl -1388,2005.0,CHEMBL1200470,Small molecule,ESOMEPRAZOLE SODIUM,COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.[Na+] -1389,1985.0,CHEMBL1200472,Small molecule,QUAZEPAM,Fc1ccccc1C1=NCC(=S)N(CC(F)(F)F)c2ccc(Cl)cc21 -1390,1974.0,CHEMBL1200473,Small molecule,CYCLOPENTOLATE HYDROCHLORIDE,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1.Cl -1391,1960.0,CHEMBL1200474,Small molecule,DEMECLOCYCLINE HYDROCHLORIDE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12.Cl -1392,1996.0,CHEMBL1200475,Small molecule,DAUNORUBICIN CITRATE,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.O=C(O)CC(O)(CC(=O)O)C(=O)O -1393,1996.0,CHEMBL1200477,Small molecule,ALLOPURINOL SODIUM,O=c1[n-]cnc2[nH]ncc12.[Na+] -1394,1982.0,CHEMBL1200478,Small molecule,DYCLONINE HYDROCHLORIDE,CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1.Cl -1395,1950.0,CHEMBL1200479,Small molecule,DICYCLOMINE HYDROCHLORIDE,CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1.Cl -1396,1982.0,CHEMBL1200482,Small molecule,CEFOPERAZONE SODIUM,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O.[Na+] -1397,1982.0,CHEMBL1200483,Small molecule,PHENMETRAZINE HYDROCHLORIDE,CC1NCCOC1c1ccccc1.Cl -1398,2005.0,CHEMBL1200485,Small molecule,SORAFENIB TOSYLATE,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.Cc1ccc(S(=O)(=O)O)cc1 -1399,1967.0,CHEMBL1200487,Small molecule,ETHACRYNATE SODIUM,C=C(CC)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl.[Na+] -1400,2003.0,CHEMBL1200491,Small molecule,EPINASTINE HYDROCHLORIDE,Cl.NC1=NCC2c3ccccc3Cc3ccccc3N12 -1401,1994.0,CHEMBL1200492,Small molecule,NEFAZODONE HYDROCHLORIDE,CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1.Cl -1402,1988.0,CHEMBL1200493,Small molecule,NAFTIFINE HYDROCHLORIDE,CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12.Cl -1403,1986.0,CHEMBL1200494,Small molecule,GUANFACINE HYDROCHLORIDE,Cl.N=C(N)NC(=O)Cc1c(Cl)cccc1Cl -1404,1955.0,CHEMBL1200495,Small molecule,HYDROCORTISONE SODIUM SUCCINATE,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-].[Na+] -1405,1982.0,CHEMBL1200497,Small molecule,CYCLIZINE LACTATE,CC(O)C(=O)O.CN1CCN(C(c2ccccc2)c2ccccc2)CC1 -1406,1997.0,CHEMBL1200498,Small molecule,ALATROFLOXACIN MESYLATE,CS(=O)(=O)O.C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H]1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]21 -1407,1976.0,CHEMBL1200500,Small molecule,BECLOMETHASONE DIPROPIONATE,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C -1408,1978.0,CHEMBL1200503,Small molecule,BROMOCRIPTINE MESYLATE,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)O -1409,1964.0,CHEMBL1200506,Small molecule,ERYTHROMYCIN LACTOBIONATE,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.O=C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO -1410,1985.0,CHEMBL1200508,Small molecule,IOXAGLATE MEGLUMINE,CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO -1411,1964.0,CHEMBL1200510,Small molecule,ERYTHROMYCIN STEARATE,CCCCCCCCCCCCCCCCCC(=O)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O -1412,1959.0,CHEMBL1200514,Small molecule,DEMECARIUM BROMIDE,CN(CCCCCCCCCCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1)C(=O)Oc1cccc([N+](C)(C)C)c1.[Br-].[Br-] -1413,1957.0,CHEMBL1200515,Small molecule,DESERPIDINE,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC -1414,1946.0,CHEMBL1200517,Small molecule,DIHYDROERGOTAMINE MESYLATE,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O -1415,2001.0,CHEMBL1200521,Small molecule,ALMOTRIPTAN MALATE,CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12.O=C(O)CC(O)C(=O)O -1416,1992.0,CHEMBL1200522,Small molecule,AVOBENZONE,COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 -1417,1973.0,CHEMBL1200523,Small molecule,CEFAZOLIN SODIUM,Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1.[Na+] -1418,1983.0,CHEMBL1200527,Small molecule,ATRACURIUM BESYLATE,COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1 -1419,1978.0,CHEMBL1200530,Small molecule,CEFOXITIN SODIUM,CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]21.[Na+] -1420,1986.0,CHEMBL1200531,Small molecule,ALFENTANIL HYDROCHLORIDE,CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1.Cl -1421,1982.0,CHEMBL1200532,Small molecule,METHDILAZINE HYDROCHLORIDE,CN1CCC(CN2c3ccccc3Sc3ccccc32)C1.Cl -1422,1995.0,CHEMBL1200534,Small molecule,MOEXIPRIL HYDROCHLORIDE,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O.Cl -1423,1965.0,CHEMBL1200538,Small molecule,BETAMETHASONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C -1424,2000.0,CHEMBL1200539,Small molecule,CALCIUM CARBONATE,O=C([O-])[O-].[Ca+2] -1425,1956.0,CHEMBL1200541,Small molecule,AMBENONIUM CHLORIDE,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl.[Cl-].[Cl-] -1426,1939.0,CHEMBL1200542,Small molecule,DESOXYCORTICOSTERONE ACETATE,CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C -1427,1982.0,CHEMBL1200543,Small molecule,ANILERIDINE PHOSPHATE,CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1.O=P(O)(O)O -1428,1971.0,CHEMBL1200544,Small molecule,CEPHALEXIN,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1.O -1429,1977.0,CHEMBL1200545,Small molecule,DIFLORASONE DIACETATE,CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C -1430,1999.0,CHEMBL1200549,Small molecule,RAPACURONIUM BROMIDE,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1.[Br-] -1431,1994.0,CHEMBL1200550,Small molecule,ANTAZOLINE PHOSPHATE,O=P(O)(O)O.c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1 -1432,2006.0,CHEMBL1200559,Small molecule,LACTIC ACID,CC(O)C(=O)O -1433,1982.0,CHEMBL1200560,Small molecule,GUANABENZ ACETATE,CC(=O)O.N=C(N)N/N=C/c1c(Cl)cccc1Cl -1434,1990.0,CHEMBL1200561,Small molecule,DOXAZOSIN MESYLATE,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC.CS(=O)(=O)O -1435,1978.0,CHEMBL1200562,Small molecule,HYDROCORTISONE VALERATE,CCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C -1436,1997.0,CHEMBL1200563,Small molecule,CERIVASTATIN SODIUM,COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1.[Na+] -1437,1999.0,CHEMBL1200569,Small molecule,"CAFFEINE, CITRATED",Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=C(O)CC(O)(CC(=O)O)C(=O)O -1438,1982.0,CHEMBL1200572,Small molecule,MAGNESIUM OXIDE,O=[Mg] -1439,1982.0,CHEMBL1200578,Small molecule,THEOPHYLLINE SODIUM GLYCINATE,Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCC(=O)[O-].[Na+] -1440,1982.0,CHEMBL1200580,Small molecule,SULFOXONE SODIUM,O=S([O-])CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)[O-])cc2)cc1.[Na+].[Na+] -1441,1954.0,CHEMBL1200581,Small molecule,DIATRIZOATE SODIUM,CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I.[Na+] -1442,1999.0,CHEMBL1200582,Small molecule,AMINOLEVULINIC ACID HYDROCHLORIDE,Cl.NCC(=O)CCC(=O)O -1443,1955.0,CHEMBL1200584,Small molecule,AMINOSALICYLATE POTASSIUM,Nc1ccc(C(=O)[O-])c(O)c1.[K+] -1444,1972.0,CHEMBL1200585,Small molecule,OXYMETHOLONE,C[C@]12C/C(=C/O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O -1445,1965.0,CHEMBL1200586,Small molecule,PRILOCAINE HYDROCHLORIDE,CCCNC(C)C(=O)Nc1ccccc1C.Cl -1446,1970.0,CHEMBL1200588,Small molecule,CLINDAMYCIN HYDROCHLORIDE,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1.Cl -1447,1988.0,CHEMBL1200589,Small molecule,CEFOTIAM HYDROCHLORIDE,CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1.Cl -1448,1982.0,CHEMBL1200592,Small molecule,DESOXYCORTICOSTERONE PIVALATE,CC(C)(C)C(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C -1449,1982.0,CHEMBL1200595,Small molecule,CHLORPHENTERMINE HYDROCHLORIDE,CC(C)(N)Cc1ccc(Cl)cc1.Cl -1450,1976.0,CHEMBL1200596,Small molecule,CHLOROXINE,Oc1c(Cl)cc(Cl)c2cccnc12 -1451,1976.0,CHEMBL1200597,Small molecule,ETIDOCAINE HYDROCHLORIDE,CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C.Cl -1452,1982.0,CHEMBL1200598,Small molecule,DIETHYLSTILBESTROL DIPHOSPHATE,CC/C(=C(/CC)c1ccc(OP(=O)(O)O)cc1)c1ccc(OP(=O)(O)O)cc1 -1453,1978.0,CHEMBL1200599,Small molecule,DIFENOXIN HYDROCHLORIDE,Cl.N#CC(CCN1CCC(C(=O)O)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1 -1454,1972.0,CHEMBL1200600,Small molecule,FLUOROMETHOLONE,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C -1455,1998.0,CHEMBL1200601,Small molecule,NARATRIPTAN HYDROCHLORIDE,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1.Cl -1456,1960.0,CHEMBL1200604,Small molecule,TROPICAMIDE,CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1 -1457,1985.0,CHEMBL1200606,Small molecule,MEXILETINE HYDROCHLORIDE,Cc1cccc(C)c1OCC(C)N.Cl -1458,2002.0,CHEMBL1200607,Small molecule,PERFLEXANE,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -1459,2003.0,CHEMBL1200609,Small molecule,PAROXETINE MESYLATE,CS(=O)(=O)O.Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1 -1460,1991.0,CHEMBL1200610,Small molecule,LORACARBEF,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1.O -1461,1982.0,CHEMBL1200612,Small molecule,DIBUCAINE HYDROCHLORIDE,CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1.Cl -1462,1976.0,CHEMBL1200613,Small molecule,TOLMETIN SODIUM,Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1.[Na+] -1463,1988.0,CHEMBL1200614,Small molecule,IOVERSOL,O=C(NCC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(CCO)C(=O)CO)c1I -1464,1958.0,CHEMBL1200616,Small molecule,CHLOROTHIAZIDE SODIUM,NS(=O)(=O)c1cc2c(cc1Cl)N=C[N-]S2(=O)=O.[Na+] -1465,1994.0,CHEMBL1200617,Small molecule,RIMEXOLONE,CCC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C -1466,1996.0,CHEMBL1200618,Small molecule,FEXOFENADINE HYDROCHLORIDE,CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.Cl -1467,2003.0,CHEMBL1200621,Small molecule,GEMIFLOXACIN MESYLATE,CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN.CS(=O)(=O)O -1468,1998.0,CHEMBL1200622,Small molecule,PARICALCITOL,C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C -1469,1964.0,CHEMBL1200623,Small molecule,ETHYLESTRENOL,CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C -1470,1966.0,CHEMBL1200624,Small molecule,ETHYNODIOL DIACETATE,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21C -1471,1993.0,CHEMBL1200625,Small molecule,STRONTIUM CHLORIDE SR 89,[89Sr+2].[Cl-].[Cl-] -1472,1964.0,CHEMBL1200628,Small molecule,VANCOMYCIN HYDROCHLORIDE,CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.Cl -1473,1984.0,CHEMBL1200629,Small molecule,VECURONIUM BROMIDE,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1.[Br-] -1474,1986.0,CHEMBL1200630,Small molecule,CYSTEINE HYDROCHLORIDE,Cl.N[C@@H](CS)C(=O)O -1475,1986.0,CHEMBL1200632,Small molecule,CLINDAMYCIN PALMITATE HYDROCHLORIDE,CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC.Cl -1476,1956.0,CHEMBL1200635,Small molecule,HYDROCORTAMATE HYDROCHLORIDE,CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.Cl -1477,1977.0,CHEMBL1200636,Small molecule,CYCLOBENZAPRINE HYDROCHLORIDE,CN(C)CCC=C1c2ccccc2C=Cc2ccccc21.Cl -1478,1963.0,CHEMBL1200638,Small molecule,DEXBROMPHENIRAMINE MALEATE,CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O -1479,1995.0,CHEMBL1200641,Small molecule,CISATRACURIUM BESYLATE,COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1 -1480,1996.0,CHEMBL1200645,Small molecule,ETOPOSIDE PHOSPHATE,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OP(=O)(O)O -1481,1982.0,CHEMBL1200647,Small molecule,CANDICIDIN,CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC(O)C(C(=O)O)C(O)CC(=O)CC(O)CC(O)CC(O)CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(O)CC(=O)c1ccc(N)cc1 -1482,1994.0,CHEMBL1200648,Small molecule,ROCURONIUM BROMIDE,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1.[Br-] -1483,1999.0,CHEMBL1200649,Small molecule,QUINUPRISTIN,CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)[C@H](CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O -1484,1982.0,CHEMBL1200654,Small molecule,BENOXINATE HYDROCHLORIDE,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N.Cl -1485,1978.0,CHEMBL1200656,Small molecule,NATAMYCIN,C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@H]3O[C@@H]3/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)O -1486,1985.0,CHEMBL1200659,Small molecule,ENALAPRIL MALEATE,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O.O=C(O)/C=C\C(=O)O -1487,1974.0,CHEMBL1200660,Small molecule,ISOSORBIDE,O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O -1488,2000.0,CHEMBL1200661,Small molecule,UNOPROSTONE ISOPROPYL,CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](O)C[C@H]1O -1489,1986.0,CHEMBL1200664,Small molecule,POTASSIUM LACTATE,CC(O)C(=O)[O-].[K+] -1490,1960.0,CHEMBL1200665,Small molecule,DIPHENOXYLATE HYDROCHLORIDE,CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1.Cl -1491,1993.0,CHEMBL1200666,Small molecule,CALCIPOTRIENE,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C4CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O -1492,1989.0,CHEMBL1200672,Small molecule,CEFPIRAMIDE SODIUM,Cc1cc(O)c(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)cn1.[Na+] -1493,1982.0,CHEMBL1200673,Small molecule,XENON XE 127,[127Xe] -1494,1997.0,CHEMBL1200675,Small molecule,TOREMIFENE CITRATE,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O -1495,2003.0,CHEMBL1200678,Small molecule,ATAZANAVIR SULFATE,COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C.O=S(=O)(O)O -1496,1986.0,CHEMBL1200679,Small molecule,ZINC CHLORIDE,[Cl-].[Cl-].[Zn+2] -1497,1951.0,CHEMBL1200680,Small molecule,SELENIUM SULFIDE,S=[Se]=S -1498,1998.0,CHEMBL1200681,Small molecule,MONTELUKAST SODIUM,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+] -1499,2002.0,CHEMBL1200682,Small molecule,SODIUM OXYBATE,O=C([O-])CCCO.[Na+] -1500,2001.0,CHEMBL1200686,Small molecule,PIMECROLIMUS,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC -1501,1965.0,CHEMBL1200688,Small molecule,ERYTHROMYCIN ETHYLSUCCINATE,CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C -1502,1999.0,CHEMBL1200689,Small molecule,NITRIC OXIDE,[N]=O -1503,2002.0,CHEMBL1200692,Small molecule,OLMESARTAN MEDOXOMIL,CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 -1504,1995.0,CHEMBL1200694,Small molecule,SEVOFLURANE,FCOC(C(F)(F)F)C(F)(F)F -1505,1958.0,CHEMBL1200695,Small molecule,PHENYLPROPANOLAMINE HYDROCHLORIDE,CC(N)C(O)c1ccccc1.Cl -1506,1974.0,CHEMBL1200696,Small molecule,POTASSIUM PERCHLORATE,[K+].[O-][Cl+3]([O-])([O-])[O-] -1507,1967.0,CHEMBL1200699,Small molecule,DOXYCYCLINE,C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.O -1508,1968.0,CHEMBL1200701,Small molecule,DICLOXACILLIN SODIUM,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+] -1509,1960.0,CHEMBL1200703,Small molecule,CHLORDIAZEPOXIDE HYDROCHLORIDE,CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1.Cl -1510,1969.0,CHEMBL1200705,Small molecule,HYDROXYAMPHETAMINE HYDROBROMIDE,Br.CC(N)Cc1ccc(O)cc1 -1511,1983.0,CHEMBL1200706,Small molecule,ALUMINUM HYDROXIDE,O[Al](O)O -1512,1974.0,CHEMBL1200707,Small molecule,BENZQUINAMIDE HYDROCHLORIDE,CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O.Cl -1513,1949.0,CHEMBL1200709,Small molecule,CROTAMITON,C/C=C/C(=O)N(CC)c1ccccc1C -1514,1989.0,CHEMBL1200710,Small molecule,CLOMIPRAMINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21.Cl -1515,2004.0,CHEMBL1200711,Small molecule,OMEGA-3-ACID ETHYL ESTERS,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC -1516,1960.0,CHEMBL1200714,Small molecule,CHLORMEZANONE,CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1 -1517,1982.0,CHEMBL1200715,Small molecule,HEXYLCAINE HYDROCHLORIDE,CC(CNC1CCCCC1)OC(=O)c1ccccc1.Cl -1518,2000.0,CHEMBL1200718,Small molecule,"MAGNESIA, [MILK OF]",[Mg+2].[OH-].[OH-] -1519,1981.0,CHEMBL1200721,Small molecule,ESTRAMUSTINE PHOSPHATE SODIUM,C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)([O-])[O-].[Na+].[Na+] -1520,1990.0,CHEMBL1200722,Small molecule,PIPECURONIUM BROMIDE,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H](N3CC[N+](C)(C)CC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1.[Br-].[Br-] -1521,1975.0,CHEMBL1200724,Small molecule,PSEUDOEPHEDRINE HYDROCHLORIDE,CN[C@@H](C)[C@@H](O)c1ccccc1.Cl -1522,2003.0,CHEMBL1200725,Small molecule,SERTACONAZOLE NITRATE,Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1.O=[N+]([O-])O -1523,1989.0,CHEMBL1200727,Small molecule,RUBIDIUM CHLORIDE RB 82,[82Rb+].[Cl-] -1524,1939.0,CHEMBL1200728,Small molecule,GUANIDINE HYDROCHLORIDE,Cl.N=C(N)N -1525,1959.0,CHEMBL1200729,Small molecule,CHLORAMPHENICOL SODIUM SUCCINATE,O=C([O-])CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1.[Na+] -1526,1979.0,CHEMBL1200732,Small molecule,AMCINONIDE,CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C -1527,1992.0,CHEMBL1200733,Small molecule,DESFLURANE,FC(F)OC(F)C(F)(F)F -1528,2003.0,CHEMBL1200734,Small molecule,FOSAMPRENAVIR CALCIUM,CC(C)CN(C[C@@H](OP(=O)([O-])[O-])[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1.[Ca+2] -1529,1999.0,CHEMBL1200735,Small molecule,MOXIFLOXACIN HYDROCHLORIDE,COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl -1530,1990.0,CHEMBL1200736,Small molecule,MAGNESIUM CARBONATE,O=C([O-])[O-].[Mg+2] -1531,1990.0,CHEMBL1200737,Small molecule,COLFOSCERIL PALMITATE,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC -1532,1985.0,CHEMBL1200743,Small molecule,IOXAGLATE SODIUM,CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)[O-])c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I.[Na+] -1533,1972.0,CHEMBL1200744,Small molecule,SODIUM FLUORIDE F 18,[18F-].[Na+] -1534,1983.0,CHEMBL1200745,Small molecule,OXPRENOLOL HYDROCHLORIDE,C=CCOc1ccccc1OCC(O)CNC(C)C.Cl -1535,1985.0,CHEMBL1200747,Small molecule,AMMONIUM LACTATE,CC(O)C(=O)O.N -1536,1975.0,CHEMBL1200748,Small molecule,CARBIDOPA,C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O.O -1537,1999.0,CHEMBL1200749,Small molecule,LEVOBUPIVACAINE HYDROCHLORIDE,CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C.Cl -1538,1951.0,CHEMBL1200750,Small molecule,PROMETHAZINE HYDROCHLORIDE,CC(CN1c2ccccc2Sc2ccccc21)N(C)C.Cl -1539,1953.0,CHEMBL1200751,Small molecule,MERCAPTOPURINE,O.S=c1[nH]cnc2nc[nH]c12 -1540,1972.0,CHEMBL1200757,Small molecule,PANCURONIUM BROMIDE,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1.[Br-].[Br-] -1541,1971.0,CHEMBL1200758,Small molecule,AMPICILLIN SODIUM,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+] -1542,1997.0,CHEMBL1200759,Small molecule,ANAGRELIDE HYDROCHLORIDE,Cl.O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1 -1543,2000.0,CHEMBL1200760,Small molecule,BALSALAZIDE DISODIUM,O=C([O-])CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)[O-])c2)cc1.[Na+].[Na+] -1544,1982.0,CHEMBL1200761,Small molecule,CHLOROTRIANISENE,COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 -1545,1965.0,CHEMBL1200762,Small molecule,BETAMETHASONE SODIUM PHOSPHATE,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+] -1546,1986.0,CHEMBL1200764,Small molecule,METHACHOLINE CHLORIDE,CC(=O)OC(C)C[N+](C)(C)C.[Cl-] -1547,1989.0,CHEMBL1200768,Small molecule,CEFTAZIDIME SODIUM,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)[O-].[Na+] -1548,1948.0,CHEMBL1200769,Small molecule,TRIPELENNAMINE CITRATE,CN(C)CCN(Cc1ccccc1)c1ccccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O -1549,1954.0,CHEMBL1200771,Small molecule,TRIDIHEXETHYL CHLORIDE,CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1.[Cl-] -1550,1982.0,CHEMBL1200772,Small molecule,WARFARIN POTASSIUM,CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O.[K+] -1551,1984.0,CHEMBL1200773,Small molecule,TOCAINIDE HYDROCHLORIDE,Cc1cccc(C)c1NC(=O)C(C)N.Cl -1552,1982.0,CHEMBL1200774,Small molecule,FLUPREDNISOLONE,C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO -1553,2004.0,CHEMBL1200776,Small molecule,CINACALCET HYDROCHLORIDE,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12.Cl -1554,1995.0,CHEMBL1200778,Small molecule,DEXRAZOXANE HYDROCHLORIDE,C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1.Cl -1555,1997.0,CHEMBL1200779,Small molecule,TROVAFLOXACIN MESYLATE,CS(=O)(=O)O.N[C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12 -1556,1998.0,CHEMBL1200781,Small molecule,CITALOPRAM HYDROBROMIDE,Br.CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 -1557,1975.0,CHEMBL1200782,Small molecule,DEXTROAMPHETAMINE ADIPATE,C[C@H](N)Cc1ccccc1.O=C(O)CCCCC(=O)O -1558,1953.0,CHEMBL1200787,Small molecule,PHENOXYBENZAMINE HYDROCHLORIDE,CC(COc1ccccc1)N(CCCl)Cc1ccccc1.Cl -1559,1982.0,CHEMBL1200789,Small molecule,TRICLOFOS SODIUM,O=P([O-])(O)OCC(Cl)(Cl)Cl.[Na+] -1560,1982.0,CHEMBL1200790,Small molecule,METHYPRYLON,CCC1(CC)C(=O)NCC(C)C1=O -1561,1986.0,CHEMBL1200791,Small molecule,OXYMETAZOLINE HYDROCHLORIDE,Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1.Cl -1562,1959.0,CHEMBL1200794,Small molecule,OXYMORPHONE HYDROCHLORIDE,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.Cl -1563,1977.0,CHEMBL1200795,Small molecule,CLEMASTINE FUMARATE,CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1.O=C(O)/C=C/C(=O)O -1564,1959.0,CHEMBL1200796,Small molecule,CYCLOPHOSPHAMIDE,O.O=P1(N(CCCl)CCCl)NCCCO1 -1565,1981.0,CHEMBL1200798,Small molecule,TRAZODONE HYDROCHLORIDE,Cl.O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12 -1566,2001.0,CHEMBL1200799,Small molecule,TRAVOPROST,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O -1567,1982.0,CHEMBL1200800,Small molecule,CALCIUM ACETATE,CC(=O)[O-].CC(=O)[O-].[Ca+2] -1568,1982.0,CHEMBL1200802,Small molecule,TALBUTAL,C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O -1569,2004.0,CHEMBL1200803,Small molecule,SOLIFENACIN SUCCINATE,O=C(O)CCC(=O)O.O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1 -1570,1993.0,CHEMBL1200804,Small molecule,DICLOFENAC POTASSIUM,O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[K+] -1571,1996.0,CHEMBL1200805,Small molecule,DILTIAZEM MALATE,COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.O=C(O)CC(O)C(=O)O -1572,1980.0,CHEMBL1200806,Small molecule,NAPROXEN SODIUM,COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1.[Na+] -1573,2001.0,CHEMBL1200807,Small molecule,NORELGESTROMIN,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC -1574,1996.0,CHEMBL1200809,Small molecule,AZELASTINE HYDROCHLORIDE,CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1.Cl -1575,1999.0,CHEMBL1200810,Small molecule,DOXERCALCIFEROL,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O -1576,1984.0,CHEMBL1200813,Small molecule,ACEBUTOLOL HYDROCHLORIDE,CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1.Cl -1577,1990.0,CHEMBL1200814,Small molecule,ACETAZOLAMIDE SODIUM,CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+] -1578,1993.0,CHEMBL1200817,Small molecule,LEVOMETHADYL ACETATE HYDROCHLORIDE,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1.Cl -1579,2000.0,CHEMBL1200819,Small molecule,ARTICAINE HYDROCHLORIDE,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC.Cl -1580,1981.0,CHEMBL1200820,Small molecule,PIPERACILLIN SODIUM,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])c2ccccc2)C(=O)C1=O.[Na+] -1581,1985.0,CHEMBL1200822,Small molecule,FLECAINIDE ACETATE,CC(=O)O.O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F -1582,1947.0,CHEMBL1200825,Small molecule,METHADONE HYDROCHLORIDE,CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1.Cl -1583,1970.0,CHEMBL1200826,Small molecule,LITHIUM CARBONATE,O=C([O-])[O-].[Li+].[Li+] -1584,1982.0,CHEMBL1200828,Small molecule,CYCRIMINE HYDROCHLORIDE,Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CCCC1 -1585,1990.0,CHEMBL1200829,Small molecule,GLUCONOLACTONE,O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O -1586,1994.0,CHEMBL1200831,Small molecule,SPIRAPRIL HYDROCHLORIDE,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2.Cl -1587,1992.0,CHEMBL1200832,Small molecule,TERBINAFINE HYDROCHLORIDE,CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12.Cl -1588,1980.0,CHEMBL1200833,Small molecule,DIPIVEFRIN HYDROCHLORIDE,CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1.Cl -1589,1988.0,CHEMBL1200836,Small molecule,OXICONAZOLE NITRATE,Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O -1590,2000.0,CHEMBL1200837,Small molecule,LEVOBETAXOLOL HYDROCHLORIDE,CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1.Cl -1591,1954.0,CHEMBL1200841,Small molecule,PROCAINE HYDROCHLORIDE,CCN(CC)CCOC(=O)c1ccc(N)cc1.Cl -1592,1946.0,CHEMBL1200843,Small molecule,METHYLERGONOVINE MALEATE,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O -1593,1974.0,CHEMBL1200845,Small molecule,HALCINONIDE,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1 -1594,1975.0,CHEMBL1200848,Small molecule,HYDROXYPROGESTERONE CAPROATE,CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C -1595,1989.0,CHEMBL1200850,Small molecule,GANCICLOVIR SODIUM,Nc1nc([O-])c2ncn(COC(CO)CO)c2n1.[Na+] -1596,1943.0,CHEMBL1200851,Small molecule,HOMATROPINE METHYLBROMIDE,C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2.[Br-] -1597,1958.0,CHEMBL1200852,Small molecule,PENICILLIN V POTASSIUM,CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[K+] -1598,1982.0,CHEMBL1200853,Small molecule,DYDROGESTERONE,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C -1599,1972.0,CHEMBL1200854,Small molecule,FLUPHENAZINE DECANOATE,CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 -1600,1976.0,CHEMBL1200855,Small molecule,TICARCILLIN DISODIUM,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccsc3)C(=O)N2[C@H]1C(=O)[O-].[Na+].[Na+] -1601,1981.0,CHEMBL1200859,Small molecule,ISOSULFAN BLUE,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])cc1.[Na+] -1602,1985.0,CHEMBL1200861,Small molecule,TARTARIC ACID,O=C(O)[C@@H](O)[C@H](O)C(=O)O -1603,1979.0,CHEMBL1200862,Small molecule,METYROSINE,C[C@](N)(Cc1ccc(O)cc1)C(=O)O -1604,1992.0,CHEMBL1200863,Small molecule,MELPHALAN HYDROCHLORIDE,Cl.N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O -1605,1998.0,CHEMBL1200865,Small molecule,LOTEPREDNOL ETABONATE,CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C -1606,1993.0,CHEMBL1200866,Small molecule,PERFLUBRON,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br -1607,1982.0,CHEMBL1200868,Small molecule,PHENYL AMINOSALICYLATE,Nc1ccc(C(=O)Oc2ccccc2)c(O)c1 -1608,1980.0,CHEMBL1200869,Small molecule,METRONIDAZOLE HYDROCHLORIDE,Cc1ncc([N+](=O)[O-])n1CCO.Cl -1609,1978.0,CHEMBL1200870,Small molecule,TIMOLOL MALEATE,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1.O=C(O)/C=C\C(=O)O -1610,1952.0,CHEMBL1200873,Small molecule,PHENTOLAMINE MESYLATE,CS(=O)(=O)O.Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1 -1611,1961.0,CHEMBL1200874,Small molecule,"TOLBUTAMIDE SODIUM, STERILE",CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C)cc1.[Na+] -1612,1970.0,CHEMBL1200875,Small molecule,FLAVOXATE HYDROCHLORIDE,Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O.Cl -1613,1982.0,CHEMBL1200877,Small molecule,FLUMETHASONE PIVALATE,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C -1614,1969.0,CHEMBL1200878,Small molecule,TRIAMCINOLONE HEXACETONIDE,CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C -1615,1954.0,CHEMBL1200879,Small molecule,WARFARIN SODIUM,CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O.[Na+] -1616,1982.0,CHEMBL1200880,Small molecule,DIPHEMANIL METHYLSULFATE,COS(=O)(=O)[O-].C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1 -1617,1971.0,CHEMBL1200881,Small molecule,MINOCYCLINE HYDROCHLORIDE,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O.Cl -1618,2000.0,CHEMBL1200885,Small molecule,ALOSETRON HYDROCHLORIDE,Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O.Cl -1619,1974.0,CHEMBL1200887,Small molecule,TRIMETHOBENZAMIDE HYDROCHLORIDE,COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC.Cl -1620,1950.0,CHEMBL1200890,Small molecule,OXYCODONE HYDROCHLORIDE,COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.Cl -1621,1982.0,CHEMBL1200891,Small molecule,OXYPHENCYCLIMINE HYDROCHLORIDE,CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl -1622,1982.0,CHEMBL1200893,Small molecule,PROTOKYLOL HYDROCHLORIDE,CC(Cc1ccc2c(c1)OCO2)NCC(O)c1ccc(O)c(O)c1.Cl -1623,1961.0,CHEMBL1200895,Small molecule,PHENELZINE SULFATE,NNCCc1ccccc1.O=S(=O)(O)O -1624,1982.0,CHEMBL1200896,Small molecule,DINOPROST TROMETHAMINE,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O.NC(CO)(CO)CO -1625,1969.0,CHEMBL1200899,Small molecule,TYROPANOATE SODIUM,CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)[O-])c1I.[Na+] -1626,1992.0,CHEMBL1200901,Small molecule,HALOFANTRINE HYDROCHLORIDE,CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12.Cl -1627,1950.0,CHEMBL1200903,Small molecule,SECOBARBITAL SODIUM,C=CCC1(C(C)CCC)C(=O)[N-]C(=O)NC1=O.[Na+] -1628,1989.0,CHEMBL1200904,Small molecule,SELEGILINE HYDROCHLORIDE,C#CCN(C)[C@H](C)Cc1ccccc1.Cl -1629,1982.0,CHEMBL1200906,Small molecule,OXYPHENONIUM BROMIDE,CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.[Br-] -1630,1984.0,CHEMBL1200907,Small molecule,TRILOSTANE,C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O -1631,1990.0,CHEMBL1200908,Small molecule,HALOBETASOL PROPIONATE,CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C -1632,1956.0,CHEMBL1200909,Small molecule,PREDNISOLONE TEBUTATE,CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C -1633,1953.0,CHEMBL1200910,Small molecule,SULFISOXAZOLE ACETYL,CC(=O)N(c1onc(C)c1C)S(=O)(=O)c1ccc(N)cc1 -1634,1973.0,CHEMBL1200912,Small molecule,PHENTERMINE HYDROCHLORIDE,CC(C)(N)Cc1ccccc1.Cl -1635,1997.0,CHEMBL1200914,Small molecule,TAMSULOSIN HYDROCHLORIDE,CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1.Cl -1636,1962.0,CHEMBL1200916,Small molecule,THIORIDAZINE HYDROCHLORIDE,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2.Cl -1637,1979.0,CHEMBL1200920,Small molecule,ISOETHARINE HYDROCHLORIDE,CCC(NC(C)C)C(O)c1ccc(O)c(O)c1.Cl -1638,1982.0,CHEMBL1200922,Small molecule,MEBUTAMATE,CCC(C)C(C)(COC(N)=O)COC(N)=O -1639,1981.0,CHEMBL1200927,Small molecule,DEXCHLORPHENIRAMINE MALEATE,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O -1640,1987.0,CHEMBL1200929,Small molecule,ZINC SULFATE,O=S(=O)([O-])[O-].[Zn+2] -1641,1999.0,CHEMBL1200930,Small molecule,RABEPRAZOLE SODIUM,COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[n-]2)c1C.[Na+] -1642,1985.0,CHEMBL1200932,Small molecule,IOPAMIDOL,C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I -1643,1982.0,CHEMBL1200933,Small molecule,HEXAFLUORENIUM BROMIDE,C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21.[Br-].[Br-] -1644,1989.0,CHEMBL1200934,Small molecule,NORGESTIMATE,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC -1645,2004.0,CHEMBL1200935,Small molecule,DARIFENACIN HYDROBROMIDE,Br.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1 -1646,1948.0,CHEMBL1200936,Small molecule,PENICILLIN G PROCAINE,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CCN(CC)CCOC(=O)c1ccc(N)cc1.O -1647,1999.0,CHEMBL1200937,Small molecule,DALFOPRISTIN,CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)c3coc(n3)CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)[C@@H]12 -1648,1979.0,CHEMBL1200940,Small molecule,METOCLOPRAMIDE HYDROCHLORIDE,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC.Cl.O -1649,1986.0,CHEMBL1200944,Small molecule,SULBACTAM SODIUM,CC1(C)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+] -1650,2004.0,CHEMBL1200945,Small molecule,PENTETATE CALCIUM TRISODIUM,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+].[Na+].[Na+] -1651,1983.0,CHEMBL1200946,Small molecule,NANDROLONE DECANOATE,CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C -1652,1989.0,CHEMBL1200947,Small molecule,METIPRANOLOL HYDROCHLORIDE,CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C.Cl -1653,1979.0,CHEMBL1200948,Small molecule,TRIMIPRAMINE MALEATE,CC(CN(C)C)CN1c2ccccc2CCc2ccccc21.O=C(O)/C=C\C(=O)O -1654,1982.0,CHEMBL1200949,Small molecule,BETAZOLE HYDROCHLORIDE,Cl.NCCc1cc[nH]n1 -1655,1982.0,CHEMBL1200950,Small molecule,CLIDINIUM BROMIDE,C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2.[Br-] -1656,1967.0,CHEMBL1200951,Small molecule,FLUPHENAZINE ENANTHATE,CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 -1657,1943.0,CHEMBL1200952,Small molecule,METHAMPHETAMINE HYDROCHLORIDE,CN[C@@H](C)Cc1ccccc1.Cl -1658,1997.0,CHEMBL1200953,Small molecule,HYDROCORTISONE PROBUTATE,CCCC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C -1659,1998.0,CHEMBL1200955,Small molecule,MYCOPHENOLATE MOFETIL HYDROCHLORIDE,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2.Cl -1660,1982.0,CHEMBL1200959,Small molecule,METHDILAZINE,CN1CCC(CN2c3ccccc3Sc3ccccc32)C1 -1661,1957.0,CHEMBL1200961,Small molecule,BROMPHENIRAMINE MALEATE,CN(C)CCC(c1ccc(Br)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O -1662,1996.0,CHEMBL1200962,Small molecule,CEFEPIME HYDROCHLORIDE,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1.Cl.O.[Cl-] -1663,2001.0,CHEMBL1200963,Small molecule,BIMATOPROST,CCNC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O -1664,1961.0,CHEMBL1200964,Small molecule,AMITRIPTYLINE HYDROCHLORIDE,CN(C)CCC=C1c2ccccc2CCc2ccccc21.Cl -1665,1980.0,CHEMBL1200965,Small molecule,BACAMPICILLIN HYDROCHLORIDE,CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C.Cl -1666,1954.0,CHEMBL1200967,Small molecule,BROMODIPHENHYDRAMINE HYDROCHLORIDE,CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1.Cl -1667,1960.0,CHEMBL1200968,Small molecule,HYDROCORTISONE SODIUM PHOSPHATE,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+] -1668,2001.0,CHEMBL1200969,Small molecule,DUTASTERIDE,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12 -1669,1982.0,CHEMBL1200970,Small molecule,ETHOPROPAZINE HYDROCHLORIDE,CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21.Cl -1670,1970.0,CHEMBL1200971,Small molecule,CEPHALOGLYCIN,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1 -1671,1982.0,CHEMBL1200972,Small molecule,CHLOPHEDIANOL HYDROCHLORIDE,CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl.Cl -1672,1979.0,CHEMBL1200973,Small molecule,ESTRADIOL CYPIONATE,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1 -1673,2003.0,CHEMBL1200974,Small molecule,CARBINOXAMINE MALEATE,CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O -1674,1977.0,CHEMBL1200975,Small molecule,CLOCORTOLONE PIVALATE,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C -1675,1990.0,CHEMBL1200976,Small molecule,IDARUBICIN HYDROCHLORIDE,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O.Cl -1676,1987.0,CHEMBL1200977,Small molecule,MILRINONE LACTATE,CC(O)C(=O)O.Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1 -1677,1985.0,CHEMBL1200979,Small molecule,DEXPANTHENOL,CC(C)(CO)[C@@H](O)C(=O)NCCCO -1678,1977.0,CHEMBL1200980,Small molecule,ESTROPIPATE,C1CNCCN1.C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O -1679,1999.0,CHEMBL1200981,Small molecule,EPIRUBICIN HYDROCHLORIDE,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1.Cl -1680,1939.0,CHEMBL1200982,Small molecule,BUTABARBITAL SODIUM,CCC(C)C1(CC)C(=O)[N-]C(=O)NC1=O.[Na+] -1681,2003.0,CHEMBL1200984,Small molecule,AMLODIPINE MALEATE,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=C(O)/C=C\C(=O)O -1682,1986.0,CHEMBL1200986,Small molecule,HALOPERIDOL DECANOATE,CCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1 -1683,1997.0,CHEMBL1200987,Small molecule,EPROSARTAN MESYLATE,CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1.CS(=O)(=O)O -1684,1951.0,CHEMBL1200988,Small molecule,METHANTHELINE BROMIDE,CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21.[Br-] -1685,1982.0,CHEMBL1200989,Small molecule,ALCLOMETASONE DIPROPIONATE,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl -1686,1972.0,CHEMBL1200991,Small molecule,CARBENICILLIN INDANYL SODIUM,CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+] -1687,1982.0,CHEMBL1200993,Small molecule,GALLAMINE TRIETHIODIDE,CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC.[I-].[I-].[I-] -1688,1960.0,CHEMBL1201000,Small molecule,NITROFURANTOIN SODIUM,O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)[N-]1.[Na+] -1689,1949.0,CHEMBL1201001,Small molecule,MECHLORETHAMINE HYDROCHLORIDE,CN(CCCl)CCCl.Cl -1690,1988.0,CHEMBL1201002,Small molecule,CARTEOLOL HYDROCHLORIDE,CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2.Cl -1691,2002.0,CHEMBL1201003,Small molecule,ELETRIPTAN HYDROBROMIDE,Br.CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12 -1692,1984.0,CHEMBL1201005,Small molecule,CEFONICID SODIUM,O=C([O-])C1=C(CSc2nnnn2CS(=O)(=O)[O-])CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12.[Na+].[Na+] -1693,1973.0,CHEMBL1201006,Small molecule,PYRILAMINE MALEATE,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1.O=C(O)/C=C\C(=O)O -1694,1955.0,CHEMBL1201010,Small molecule,FLUDROCORTISONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C -1695,1991.0,CHEMBL1201011,Small molecule,QUINAPRIL HYDROCHLORIDE,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.Cl -1696,1965.0,CHEMBL1201012,Small molecule,FLURANDRENOLIDE,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 -1697,1990.0,CHEMBL1201013,Small molecule,OLSALAZINE SODIUM,O=C([O-])c1cc(/N=N/c2ccc(O)c(C(=O)[O-])c2)ccc1O.[Na+].[Na+] -1698,1973.0,CHEMBL1201014,Small molecule,PREDNISOLONE SODIUM PHOSPHATE,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+] -1699,1976.0,CHEMBL1201015,Small molecule,ALUMINUM ACETATE,CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Al+3] -1700,1992.0,CHEMBL1201016,Small molecule,CEFPODOXIME PROXETIL,COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1 -1701,1979.0,CHEMBL1201018,Small molecule,CEFACLOR,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1.O -1702,1983.0,CHEMBL1201019,Small molecule,CEFTIZOXIME SODIUM,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=CCS[C@H]12)c1csc(N)n1.[Na+] -1703,1977.0,CHEMBL1201020,Small molecule,DISOPYRAMIDE PHOSPHATE,CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C.O=P(O)(O)O -1704,1987.0,CHEMBL1201022,Small molecule,PHENAZOPYRIDINE HYDROCHLORIDE,Cl.Nc1ccc(/N=N/c2ccccc2)c(N)n1 -1705,1957.0,CHEMBL1201023,Small molecule,ORPHENADRINE HYDROCHLORIDE,Cc1ccccc1C(OCCN(C)C)c1ccccc1.Cl -1706,1961.0,CHEMBL1201027,Small molecule,GLYCOPYRROLATE,C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.[Br-] -1707,1998.0,CHEMBL1201032,Small molecule,RIZATRIPTAN BENZOATE,CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12.O=C(O)c1ccccc1 -1708,1962.0,CHEMBL1201033,Small molecule,IPODATE SODIUM,CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)[O-])c1I.[Na+] -1709,1959.0,CHEMBL1201035,Small molecule,BIPERIDEN HYDROCHLORIDE,Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 -1710,1990.0,CHEMBL1201037,Small molecule,EFLORNITHINE HYDROCHLORIDE,Cl.NCCCC(N)(C(=O)O)C(F)F.O -1711,1982.0,CHEMBL1201038,Small molecule,ACRISORCIN,CCCCCCc1ccc(O)cc1O.Nc1c2ccccc2nc2ccccc12 -1712,1960.0,CHEMBL1201039,Small molecule,BENZTHIAZIDE,NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O -1713,1982.0,CHEMBL1201041,Small molecule,AZLOCILLIN SODIUM,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+] -1714,1977.0,CHEMBL1201042,Small molecule,ETIDRONATE DISODIUM,CC(O)(P(=O)([O-])O)P(=O)([O-])O.[Na+].[Na+] -1715,1974.0,CHEMBL1201043,Small molecule,CEPHAPIRIN SODIUM,CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1.[Na+] -1716,1990.0,CHEMBL1201044,Small molecule,DAPIPRAZOLE HYDROCHLORIDE,Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1.Cl -1717,1984.0,CHEMBL1201046,Small molecule,CEFORANIDE,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12 -1718,1982.0,CHEMBL1201047,Small molecule,ANILERIDINE HYDROCHLORIDE,CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1.Cl -1719,1982.0,CHEMBL1201048,Small molecule,DROMOSTANOLONE PROPIONATE,CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@H](C)C[C@]4(C)[C@H]3CC[C@]12C -1720,1982.0,CHEMBL1201049,Small molecule,ECONAZOLE NITRATE,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O -1721,1999.0,CHEMBL1201050,Small molecule,PEMIROLAST POTASSIUM,Cc1cccn2c(=O)c(-c3nnn[n-]3)cnc12.[K+] -1722,1977.0,CHEMBL1201051,Small molecule,CIMETIDINE HYDROCHLORIDE,CN/C(=N\CCSCc1nc[nH]c1C)NC#N.Cl -1723,1970.0,CHEMBL1201052,Small molecule,MESORIDAZINE BESYLATE,CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21.O=S(=O)(O)c1ccccc1 -1724,1973.0,CHEMBL1201054,Small molecule,SELENOMETHIONINE SE 75,C[75Se]CC[C@H](N)C(=O)O -1725,1975.0,CHEMBL1201056,Small molecule,SULFACYTINE,CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O -1726,1985.0,CHEMBL1201057,Small molecule,CILASTATIN SODIUM,CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)[O-].[Na+] -1727,2000.0,CHEMBL1201059,Small molecule,CHLOROGUANIDE HYDROCHLORIDE,CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1.Cl -1728,1976.0,CHEMBL1201060,Small molecule,LOXAPINE HYDROCHLORIDE,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1.Cl -1729,1999.0,CHEMBL1201061,Small molecule,LEVALBUTEROL HYDROCHLORIDE,CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1.Cl -1730,1989.0,CHEMBL1201063,Small molecule,PROPAFENONE HYDROCHLORIDE,CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1.Cl -1731,1986.0,CHEMBL1201064,Small molecule,FLUOROMETHOLONE ACETATE,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C -1732,1982.0,CHEMBL1201065,Small molecule,THIAMYLAL SODIUM,C=CCC1(C(C)CCC)C(=O)[N-]C(=S)NC1=O.[Na+] -1733,1993.0,CHEMBL1201066,Small molecule,VENLAFAXINE HYDROCHLORIDE,COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.Cl -1734,1961.0,CHEMBL1201067,Small molecule,BIPERIDEN LACTATE,CC(O)C(=O)O.OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 -1735,1960.0,CHEMBL1201068,Small molecule,PROPIOMAZINE HYDROCHLORIDE,CCC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2.Cl -1736,1957.0,CHEMBL1201071,Small molecule,TETRACYCLINE PHOSPHATE COMPLEX,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.O=P(O)(O)O -1737,1991.0,CHEMBL1201073,Small molecule,SUCCIMER,O=C(O)[C@@H](S)[C@@H](S)C(=O)O -1738,1995.0,CHEMBL1201075,Small molecule,IOXILAN,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I -1739,1995.0,CHEMBL1201080,Small molecule,TRIMETHOPRIM HYDROCHLORIDE,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.Cl -1740,1959.0,CHEMBL1201081,Small molecule,METHYLPREDNISOLONE SODIUM SUCCINATE,C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCC(=O)[O-])[C@@]2(C)C=CC(=O)C=C12.[Na+] -1741,1987.0,CHEMBL1201082,Small molecule,FLUOXETINE HYDROCHLORIDE,CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.Cl -1742,1976.0,CHEMBL1201083,Small molecule,SODIUM IODIDE I 123,[123I-].[Na+] -1743,1996.0,CHEMBL1201087,Small molecule,CABERGOLINE,C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 -1744,2005.0,CHEMBL1201089,Small molecule,DIPHENHYDRAMINE CITRATE,CN(C)CCOC(c1ccccc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O -1745,2004.0,CHEMBL1201093,Small molecule,METHYL AMINOLEVULINATE HYDROCHLORIDE,COC(=O)CCC(=O)CN.Cl -1746,1985.0,CHEMBL1201098,Small molecule,CEFOTETAN DISODIUM,CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)[O-])S2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21.[Na+].[Na+] -1747,1952.0,CHEMBL1201099,Small molecule,CODEINE PHOSPHATE,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.O.O=P(O)(O)O -1748,1978.0,CHEMBL1201101,Small molecule,TESTOSTERONE CYPIONATE,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1 -1749,1957.0,CHEMBL1201102,Small molecule,TRIFLUPROMAZINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21.Cl -1750,1982.0,CHEMBL1201103,Small molecule,METHOXAMINE HYDROCHLORIDE,COc1ccc(OC)c(C(O)C(C)N)c1.Cl -1751,1967.0,CHEMBL1201104,Small molecule,METHENAMINE HIPPURATE,C1N2CN3CN1CN(C2)C3.O=C(O)CNC(=O)c1ccccc1 -1752,2005.0,CHEMBL1201108,Small molecule,CONIVAPTAN HYDROCHLORIDE,Cc1nc2c([nH]1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)CC2.Cl -1753,1972.0,CHEMBL1201109,Small molecule,DESONIDE,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 -1754,1995.0,CHEMBL1201110,Small molecule,VALACYCLOVIR HYDROCHLORIDE,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21.Cl -1755,2005.0,CHEMBL1201112,Small molecule,NELARABINE,COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O -1756,1986.0,CHEMBL1201115,Small molecule,ESMOLOL HYDROCHLORIDE,COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1.Cl -1757,1982.0,CHEMBL1201116,Small molecule,HETACILLIN,CC1(C)S[C@@H]2[C@H](N3C(=O)[C@@H](c4ccccc4)NC3(C)C)C(=O)N2[C@H]1C(=O)O -1758,1957.0,CHEMBL1201117,Small molecule,METHOCARBAMOL,COc1ccccc1OCC(O)COC(N)=O -1759,1989.0,CHEMBL1201118,Small molecule,CEFMETAZOLE SODIUM,CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21.[Na+] -1760,1956.0,CHEMBL1201119,Small molecule,LIOTHYRONINE SODIUM,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-].[Na+] -1761,1996.0,CHEMBL1201120,Small molecule,REMIFENTANIL HYDROCHLORIDE,CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1.Cl -1762,1982.0,CHEMBL1201121,Small molecule,HETACILLIN POTASSIUM,CC1(C)S[C@@H]2[C@H](N3C(=O)[C@@H](c4ccccc4)NC3(C)C)C(=O)N2[C@H]1C(=O)[O-].[K+] -1763,1989.0,CHEMBL1201124,Small molecule,KETOROLAC TROMETHAMINE,NC(CO)(CO)CO.O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O -1764,1962.0,CHEMBL1201125,Small molecule,IOTHALAMATE MEGLUMINE,CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO -1765,2006.0,CHEMBL1201127,Small molecule,DARUNAVIR ETHANOLATE,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1.CCO -1766,2006.0,CHEMBL1201129,Small molecule,DECITABINE,Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 -1767,2000.0,CHEMBL1201131,Small molecule,PIPERONYL BUTOXIDE,CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2 -1768,1979.0,CHEMBL1201132,Small molecule,NALBUPHINE HYDROCHLORIDE,Cl.Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314 -1769,2006.0,CHEMBL1201134,Small molecule,LUBIPROSTONE,CCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O1 -1770,1952.0,CHEMBL1201138,Small molecule,LEUCOVORIN CALCIUM,Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O.[Ca+2] -1771,1971.0,CHEMBL1201139,Small molecule,MEGESTROL ACETATE,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C -1772,2006.0,CHEMBL1201141,Small molecule,IBUPROFEN LYSINE,CC(C)Cc1ccc(C(C)C(=O)O)cc1.NCCCC[C@H](N)C(=O)O -1773,2006.0,CHEMBL1201142,Small molecule,RASAGILINE MESYLATE,C#CCN[C@@H]1CCc2ccccc21.CS(=O)(=O)O -1774,1973.0,CHEMBL1201146,Small molecule,NORETHINDRONE ACETATE,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C -1775,2006.0,CHEMBL1201147,Small molecule,OCTOCRYLENE,CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1 -1776,1982.0,CHEMBL1201148,Small molecule,MEPREDNISONE,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO -1777,1984.0,CHEMBL1201149,Small molecule,NALTREXONE HYDROCHLORIDE,Cl.O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 -1778,1992.0,CHEMBL1201150,Small molecule,SUMATRIPTAN SUCCINATE,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1.O=C(O)CCC(=O)O -1779,1961.0,CHEMBL1201151,Small molecule,MESTRANOL,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C -1780,1995.0,CHEMBL1201152,Small molecule,NALMEFENE HYDROCHLORIDE,C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl -1781,1984.0,CHEMBL1201153,Small molecule,ISOETHARINE MESYLATE,CCC(NC(C)C)C(O)c1ccc(O)c(O)c1.CS(=O)(=O)O -1782,1957.0,CHEMBL1201154,Small molecule,PROCHLORPERAZINE EDISYLATE,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.O=S(=O)(O)CCS(=O)(=O)O -1783,1975.0,CHEMBL1201155,Small molecule,LOXAPINE SUCCINATE,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1.O=C(O)CCC(=O)O -1784,1964.0,CHEMBL1201156,Small molecule,NORTRIPTYLINE HYDROCHLORIDE,CNCCC=C1c2ccccc2CCc2ccccc21.Cl -1785,2006.0,CHEMBL1201159,Small molecule,FENTANYL HYDROCHLORIDE,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.Cl -1786,1969.0,CHEMBL1201161,Small molecule,MAFENIDE ACETATE,CC(=O)O.NCc1ccc(S(N)(=O)=O)cc1 -1787,1994.0,CHEMBL1201162,Small molecule,DORZOLAMIDE HYDROCHLORIDE,CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl -1788,1984.0,CHEMBL1201163,Small molecule,SUFENTANIL CITRATE,CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O -1789,1982.0,CHEMBL1201165,Small molecule,QUINESTROL,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C -1790,2006.0,CHEMBL1201167,Small molecule,CARVEDILOL PHOSPHATE,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12.O=P(O)(O)O -1791,1959.0,CHEMBL1201168,Small molecule,ISOCARBOXAZID,Cc1cc(C(=O)NNCc2ccccc2)no1 -1792,1980.0,CHEMBL1201170,Small molecule,LITHIUM CITRATE,O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Li+].[Li+].[Li+] -1793,1976.0,CHEMBL1201171,Small molecule,PRAMOXINE HYDROCHLORIDE,CCCCOc1ccc(OCCCN2CCOCC2)cc1.Cl -1794,1969.0,CHEMBL1201173,Small molecule,MEDRYSONE,CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C -1795,2006.0,CHEMBL1201174,Small molecule,SITAGLIPTIN PHOSPHATE,N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.O.O=P(O)(O)O -1796,1985.0,CHEMBL1201177,Small molecule,LEVOBUNOLOL HYDROCHLORIDE,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O.Cl -1797,2007.0,CHEMBL1201178,Small molecule,LISDEXAMFETAMINE DIMESYLATE,CS(=O)(=O)O.CS(=O)(=O)O.C[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN -1798,2007.0,CHEMBL1201179,Small molecule,LAPATINIB DITOSYLATE,CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.O -1799,2007.0,CHEMBL1201180,Small molecule,DICLOFENAC EPOLAMINE,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl.OCCN1CCCC1 -1800,2007.0,CHEMBL1201182,Small molecule,TEMSIROLIMUS,CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)C(C)(CO)CO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C -1801,2007.0,CHEMBL1201187,Small molecule,MARAVIROC,Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 -1802,2007.0,CHEMBL1201189,Small molecule,AMMONIA N 13,[13NH3] -1803,2007.0,CHEMBL1201190,Small molecule,LEVOCETIRIZINE DIHYDROCHLORIDE,Cl.Cl.O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 -1804,2007.0,CHEMBL1201191,Small molecule,LEVOCETIRIZINE,O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 -1805,2007.0,CHEMBL1201192,Small molecule,ARMODAFINIL,NC(=O)C[S@@+]([O-])C(c1ccccc1)c1ccccc1 -1806,1999.0,CHEMBL1201193,Small molecule,LEVOBUPIVACAINE,CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C -1807,1989.0,CHEMBL1201195,Small molecule,CEFMETAZOLE,CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 -1808,2003.0,CHEMBL1201196,Small molecule,SERTACONAZOLE,Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1 -1809,1997.0,CHEMBL1201197,Small molecule,ALATROFLOXACIN,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H]1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]21 -1810,1999.0,CHEMBL1201198,Small molecule,PEMIROLAST,Cc1cccn2c(=O)c(-c3nnn[nH]3)cnc12 -1811,1943.0,CHEMBL1201201,Small molecule,METHAMPHETAMINE,CN[C@@H](C)Cc1ccccc1 -1812,1954.0,CHEMBL1201203,Small molecule,BENZTROPINE,CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2 -1813,1989.0,CHEMBL1201204,Small molecule,CEFPIRAMIDE,Cc1cc(O)c(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)cn1 -1814,1990.0,CHEMBL1201206,Small molecule,PIPECURONIUM,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H](N3CC[N+](C)(C)CC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1 -1815,1965.0,CHEMBL1201207,Small molecule,BETAMETHASONE PHOSPHORIC ACID,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O -1816,1982.0,CHEMBL1201208,Small molecule,PHENMETRAZINE,CC1NCCOC1c1ccccc1 -1817,1960.0,CHEMBL1201210,Small molecule,PROPIOMAZINE,CCC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2 -1818,1996.0,CHEMBL1201212,Small molecule,MIDODRINE,COc1ccc(OC)c(C(O)CNC(=O)CN)c1 -1819,1979.0,CHEMBL1201213,Small molecule,ISOETHARINE,CCC(NC(C)C)C(O)c1ccc(O)c(O)c1 -1820,1990.0,CHEMBL1201216,Small molecule,DAPIPRAZOLE,Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1 -1821,1982.0,CHEMBL1201217,Small molecule,DYCLONINE,CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1 -1822,1978.0,CHEMBL1201218,Small molecule,CEFAMANDOLE NAFATE,Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](OC=O)c3ccccc3)[C@H]2SC1 -1823,1984.0,CHEMBL1201219,Small molecule,VECURONIUM,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1 -1824,1954.0,CHEMBL1201220,Small molecule,DIATRIZOIC ACID,CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I -1825,2007.0,CHEMBL1201222,Small molecule,LISDEXAMFETAMINE,C[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN -1826,1987.0,CHEMBL1201224,Small molecule,CEFMENOXIME,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 -1827,1982.0,CHEMBL1201227,Small molecule,CYCRIMINE,OC(CCN1CCCCC1)(c1ccccc1)C1CCCC1 -1828,1959.0,CHEMBL1201229,Small molecule,DEMECARIUM,CN(CCCCCCCCCCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1)C(=O)Oc1cccc([N+](C)(C)C)c1 -1829,1973.0,CHEMBL1201231,Small molecule,PREDNISOLONE PHOSPHORIC ACID,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)(O)O -1830,1957.0,CHEMBL1201232,Small molecule,ISOPROPAMIDE,CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C -1831,1962.0,CHEMBL1201233,Small molecule,METHYLDOPATE,CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1 -1832,1951.0,CHEMBL1201234,Small molecule,MEPHENTERMINE,CNC(C)(C)Cc1ccccc1 -1833,1943.0,CHEMBL1201235,Small molecule,METHYLHOMATROPINE,C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2 -1834,1975.0,CHEMBL1201236,Small molecule,CARBIDOPA,C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O -1835,1985.0,CHEMBL1201237,Small molecule,LEVOBUNOLOL,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O -1836,1989.0,CHEMBL1201242,Small molecule,INDECAINIDE,CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21 -1837,1962.0,CHEMBL1201243,Small molecule,IPODATE,CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)O)c1I -1838,1994.0,CHEMBL1201244,Small molecule,ROCURONIUM,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1 -1839,1954.0,CHEMBL1201245,Small molecule,BROMODIPHENHYDRAMINE,CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1 -1840,1995.0,CHEMBL1201248,Small molecule,CISATRACURIUM,COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC -1841,1974.0,CHEMBL1201250,Small molecule,BENZQUINAMIDE,CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O -1842,1997.0,CHEMBL1201251,Small molecule,ARBUTAMINE,Oc1ccc(CCCCNC[C@H](O)c2ccc(O)c(O)c2)cc1 -1843,1974.0,CHEMBL1201256,Small molecule,TRIMETHOBENZAMIDE,COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC -1844,1982.0,CHEMBL1201260,Small molecule,BETHANIDINE,C/N=C(\NC)NCc1ccccc1 -1845,1969.0,CHEMBL1201261,Small molecule,TYROPANOIC ACID,CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I -1846,1980.0,CHEMBL1201262,Small molecule,DIPIVEFRIN,CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1 -1847,1956.0,CHEMBL1201263,Small molecule,HYDROCORTAMATE,CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C -1848,1951.0,CHEMBL1201264,Small molecule,METHANTHELINE,CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21 -1849,1959.0,CHEMBL1201265,Small molecule,METHYLPREDNISOLONE HEMISUCCINATE,C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCC(=O)O)[C@@]2(C)C=CC(=O)C=C12 -1850,1993.0,CHEMBL1201266,Small molecule,LODOXAMIDE,N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1 -1851,1982.0,CHEMBL1201269,Small molecule,CHLORPHENTERMINE,CC(C)(N)Cc1ccc(Cl)cc1 -1852,1967.0,CHEMBL1201270,Small molecule,METHENAMINE,C1N2CN3CN1CN(C2)C3 -1853,1982.0,CHEMBL1201271,Small molecule,BUCLIZINE,CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 -1854,1982.0,CHEMBL1201273,Small molecule,PROTOKYLOL,CC(Cc1ccc2c(c1)OCO2)NCC(O)c1ccc(O)c(O)c1 -1855,2000.0,CHEMBL1201274,Small molecule,LEVOBETAXOLOL,CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1 -1856,1981.0,CHEMBL1201275,Small molecule,ISOSULFAN BLUE,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)O)cc1 -1857,1959.0,CHEMBL1201281,Small molecule,CHLORAMPHENICOL SUCCINIC ACID,O=C(O)CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1 -1858,2004.0,CHEMBL1201284,Small molecule,CINACALCET,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 -1859,1982.0,CHEMBL1201286,Small molecule,OXYPHENONIUM,CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 -1860,1963.0,CHEMBL1201287,Small molecule,DEXBROMPHENIRAMINE,CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1 -1861,1974.0,CHEMBL1201288,Small molecule,DANTROLENE,O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1 -1862,1986.0,CHEMBL1201289,Small molecule,CLINDAMYCIN PALMITATE,CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC -1863,1985.0,CHEMBL1201291,Small molecule,IOXAGLIC ACID,CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I -1864,2004.0,CHEMBL1201293,Small molecule,ACAMPROSATE,CC(=O)NCCCS(=O)(=O)O -1865,1960.0,CHEMBL1201294,Small molecule,DIPHENOXYLATE,CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1 -1866,1984.0,CHEMBL1201295,Small molecule,BITOLTEROL,Cc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1 -1867,1962.0,CHEMBL1201300,Small molecule,IOTHALAMIC ACID,CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I -1868,1959.0,CHEMBL1201302,Small molecule,DEXAMETHASONE PHOSPHORIC ACID,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O -1869,1982.0,CHEMBL1201303,Small molecule,PYRVINIUM,Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1 -1870,1959.0,CHEMBL1201304,Small molecule,INDOCYANINE GREEN,CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21 -1871,1987.0,CHEMBL1201308,Small molecule,IOFETAMINE,CC(C)NC(C)Cc1ccc(I)cc1 -1872,1982.0,CHEMBL1201313,Small molecule,CHLOPHEDIANOL,CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl -1873,2001.0,CHEMBL1201314,Small molecule,VALGANCICLOVIR,CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21 -1874,1982.0,CHEMBL1201317,Small molecule,TRICLOFOS,O=P(O)(O)OCC(Cl)(Cl)Cl -1875,1954.0,CHEMBL1201319,Small molecule,METARAMINOL,C[C@H](N)[C@H](O)c1cccc(O)c1 -1876,2001.0,CHEMBL1201320,Small molecule,ESOMEPRAZOLE,COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1 -1877,1978.0,CHEMBL1201321,Small molecule,DIFENOXIN,N#CC(CCN1CCC(C(=O)O)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1 -1878,1982.0,CHEMBL1201323,Small molecule,BETAZOLE,NCCc1cc[nH]n1 -1879,1982.0,CHEMBL1201325,Small molecule,HEXOCYCLIUM,C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1 -1880,1982.0,CHEMBL1201328,Small molecule,CARPHENAZINE,CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2 -1881,1982.0,CHEMBL1201329,Small molecule,TRIMETHAPHAN,O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1 -1882,1961.0,CHEMBL1201335,Small molecule,GLYCOPYRRONIUM,C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1 -1883,1996.0,CHEMBL1201336,Small molecule,FOSPHENYTOIN,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O -1884,1974.0,CHEMBL1201338,Small molecule,CYCLOPENTOLATE,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 -1885,1982.0,CHEMBL1201340,Small molecule,DIPHEMANIL,C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1 -1886,1960.0,CHEMBL1201341,Small molecule,ECHOTHIOPHATE,CCOP(=O)(OCC)SCC[N+](C)(C)C -1887,1982.0,CHEMBL1201342,Small molecule,METHIXENE,CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1 -1888,1946.0,CHEMBL1201345,Small molecule,TETRADECYL SULFURIC ACID,CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)O -1889,2000.0,CHEMBL1201346,Small molecule,BALSALAZIDE,O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1 -1890,1982.0,CHEMBL1201347,Small molecule,ANILERIDINE,CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1 -1891,1982.0,CHEMBL1201349,Small molecule,HEXAFLUORENIUM,C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21 -1892,1999.0,CHEMBL1201352,Small molecule,RAPACURONIUM,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1 -1893,1981.0,CHEMBL1201353,Small molecule,DEXCHLORPHENIRAMINE,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 -1894,1954.0,CHEMBL1201354,Small molecule,TRIDIHEXETHYL,CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1 -1895,1946.0,CHEMBL1201356,Small molecule,METHYLERGONOVINE,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 -1896,2008.0,CHEMBL1201728,Small molecule,DESVENLAFAXINE SUCCINATE,CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.O=C(O)CCC(=O)O -1897,2009.0,CHEMBL1201729,Small molecule,DRONEDARONE HYDROCHLORIDE,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1.Cl -1898,2007.0,CHEMBL1201731,Small molecule,NEBIVOLOL HYDROCHLORIDE,Cl.OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1 -1899,2009.0,CHEMBL1201733,Small molecule,PAZOPANIB HYDROCHLORIDE,Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O.Cl -1900,2008.0,CHEMBL1201734,Small molecule,BENDAMUSTINE HYDROCHLORIDE,Cl.Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21 -1901,2008.0,CHEMBL1201735,Small molecule,BUPROPION HYDROBROMIDE,Br.CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1 -1902,2007.0,CHEMBL1201740,Small molecule,NILOTINIB HYDROCHLORIDE MONOHYDRATE,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.Cl.O -1903,2009.0,CHEMBL1201743,Small molecule,SAXAGLIPTIN HYDROCHLORIDE,Cl.N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2 -1904,2008.0,CHEMBL1201745,Small molecule,CHOLINE FENOFIBRATE,CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)[O-].C[N+](C)(C)CCO -1905,2009.0,CHEMBL1201746,Small molecule,PRALATREXATE,C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 -1906,2010.0,CHEMBL1201747,Small molecule,ALCAFTADINE,CN1CCC(=C2c3ccccc3CCn3c(C=O)cnc32)CC1 -1907,2010.0,CHEMBL1201748,Small molecule,CABAZITAXEL,CO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C -1908,2008.0,CHEMBL1201749,Small molecule,DIFLUPREDNATE,CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C -1909,2007.0,CHEMBL1201752,Small molecule,IXABEPILONE,C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1 -1910,2009.0,CHEMBL1201753,Small molecule,PITAVASTATIN,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 -1911,2008.0,CHEMBL1201754,Small molecule,RUFINAMIDE,NC(=O)c1cn(Cc2c(F)cccc2F)nn1 -1912,2009.0,CHEMBL1201758,Small molecule,BEPOTASTINE,O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1 -1913,2009.0,CHEMBL1201759,Small molecule,BEPOTASTINE BESYLATE,O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1.O=S(=O)(O)c1ccccc1 -1914,2009.0,CHEMBL1201760,Small molecule,BESIFLOXACIN,N[C@@H]1CCCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 -1915,2009.0,CHEMBL1201761,Small molecule,BESIFLOXACIN HYDROCHLORIDE,Cl.N[C@@H]1CCCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 -1916,2008.0,CHEMBL1201764,Small molecule,FESOTERODINE,CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1 -1917,2008.0,CHEMBL1201765,Small molecule,FESOTERODINE FUMARATE,CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1.O=C(O)/C=C/C(=O)O -1918,2008.0,CHEMBL1201766,Small molecule,FOSPROPOFOL,CC(C)c1cccc(C(C)C)c1OCOP(=O)(O)O -1919,2008.0,CHEMBL1201770,Small molecule,METHYLNALTREXONE BROMIDE,C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.[Br-] -1920,2009.0,CHEMBL1201772,Small molecule,PRASUGREL,CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2 -1921,2009.0,CHEMBL1201773,Small molecule,PRASUGREL HYDROCHLORIDE,CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2.Cl -1922,2007.0,CHEMBL1201774,Small molecule,SAPROPTERIN,C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1 -1923,2007.0,CHEMBL1201775,Small molecule,SAPROPTERIN DIHYDROCHLORIDE,C[C@H](O)[C@H](O)[C@H]1CNc2[nH]c(N)nc(=O)c2N1.Cl.Cl -1924,2008.0,CHEMBL1201776,Small molecule,TAPENTADOL,CC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C -1925,2008.0,CHEMBL1201777,Small molecule,TAPENTADOL HYDROCHLORIDE,CC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C.Cl -1926,2010.0,CHEMBL1201780,Small molecule,CARGLUMIC ACID,NC(=O)N[C@@H](CCC(=O)O)C(=O)O -1927,2008.0,CHEMBL1201782,Small molecule,FOSAPREPITANT DIMEGLUMINE,CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.C[C@@H](O[C@H]1OCCN(Cc2nn(P(=O)(O)O)c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 -1928,2010.0,CHEMBL1201784,Small molecule,HEXAMINOLEVULINATE,CCCCCCOC(=O)CCC(=O)CN -1929,2010.0,CHEMBL1201785,Small molecule,HEXAMINOLEVULINATE HYDROCHLORIDE,CCCCCCOC(=O)CCC(=O)CN.Cl -1930,1982.0,CHEMBL1201786,Small molecule,LAPYRIUM,CCCCCCCCCCCC(=O)OCCNC(=O)C[n+]1ccccc1 -1931,1982.0,CHEMBL1201787,Small molecule,LAPYRIUM CHLORIDE,CCCCCCCCCCCC(=O)OCCNC(=O)C[n+]1ccccc1.[Cl-] -1932,1985.0,CHEMBL1201794,Small molecule,RIBOFLAVIN 5'-PHOSPHATE,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C -1933,2007.0,CHEMBL1201798,Small molecule,SEVELAMER,C=CCN.ClCC1CO1 -1934,2007.0,CHEMBL1201799,Small molecule,SEVELAMER CARBONATE,C=CCN.ClCC1CO1.O=C(O)O -1935,2009.0,CHEMBL1201863,Small molecule,DEXLANSOPRAZOLE,Cc1c(OCC(F)(F)F)ccnc1C[S@@+]([O-])c1nc2ccccc2[nH]1 -1936,2010.0,CHEMBL1201864,Small molecule,DIENOGEST,C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N -1937,2017.0,CHEMBL1201891,Small molecule,DEFLAZACORT,CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C -1938,1990.0,CHEMBL1204165,Small molecule,DILEVALOL HYDROCHLORIDE,C[C@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1.Cl -1939,2018.0,CHEMBL1208155,Small molecule,ELAGOLIX,COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F -1940,1971.0,CHEMBL1208422,Small molecule,ROSE BENGAL FREE ACID,O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12 -1941,1992.0,CHEMBL1208642,Small molecule,THIOSULFURIC ACID,O=S(O)(O)=S -1942,1982.0,CHEMBL1208646,Small molecule,THEOPHYLLINE GLYCINATE,Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCC(=O)O -1943,2013.0,CHEMBL1213165,Small molecule,DOLUTEGRAVIR SODIUM,C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N12.[Na+] -1944,2014.0,CHEMBL1213250,Small molecule,CEFTOLOZANE SULFATE,Cn1c(N)c(NC(=O)NCCN)c[n+]1CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3nsc(N)n3)[C@H]2SC1.O=S(=O)(O)O -1945,1972.0,CHEMBL1213252,Small molecule,CLORAZEPIC ACID,O=C(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O -1946,1957.0,CHEMBL1213351,Small molecule,PROPOXYPHENE,CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C -1947,2012.0,CHEMBL1214124,Small molecule,PERAMPANEL,N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O -1948,2013.0,CHEMBL1229211,Small molecule,DOLUTEGRAVIR,C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12 -1949,2011.0,CHEMBL1229517,Small molecule,VEMURAFENIB,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F -1950,2021.0,CHEMBL1230314,Small molecule,ESTETROL,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2O -1951,2010.0,CHEMBL1231574,Small molecule,LEVOMEFOLIC ACID,CN1c2c([nH]c(N)nc2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 -1952,2010.0,CHEMBL1231723,Small molecule,POLIDOCANOL,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO -1953,2015.0,CHEMBL1234886,Small molecule,OXYGEN,O=O -1954,1982.0,CHEMBL1236802,Small molecule,XENON,[Xe] -1955,2010.0,CHEMBL1237021,Small molecule,LURASIDONE,O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1 -1956,1995.0,CHEMBL1237044,Small molecule,TRAMADOL,COc1cccc(C2(O)CCCCC2CN(C)C)c1 -1957,1970.0,CHEMBL1237054,Small molecule,PLICAMYCIN,CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@@H]2C[C@@H](O)[C@@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@H](O)[C@@H](C)O1 -1958,1984.0,CHEMBL1237055,Small molecule,HYDROMORPHONE HYDROCHLORIDE,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5.Cl -1959,2009.0,CHEMBL1237061,Small molecule,PITAVASTATIN CALCIUM,O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Ca+2] -1960,1995.0,CHEMBL1237065,Small molecule,TRAMADOL HYDROCHLORIDE,COc1cccc(C2(O)CCCCC2CN(C)C)c1.Cl -1961,2005.0,CHEMBL1237070,Small molecule,MICAFUNGIN SODIUM,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)[O-])c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1.[Na+] -1962,1995.0,CHEMBL1237072,Small molecule,DIRITHROMYCIN,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O -1963,1993.0,CHEMBL1237080,Small molecule,GRANISETRON HYDROCHLORIDE,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2.Cl -1964,1956.0,CHEMBL1237082,Small molecule,MECAMYLAMINE HYDROCHLORIDE,CNC1(C)C2CCC(C2)C1(C)C.Cl -1965,1991.0,CHEMBL1237099,Small molecule,DOXACURIUM CHLORIDE,COc1cc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.[Cl-].[Cl-] -1966,1993.0,CHEMBL1237102,Small molecule,LEVOCABASTINE HYDROCHLORIDE,C[C@@H]1CN([C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1.Cl -1967,1957.0,CHEMBL1237104,Small molecule,PROPOXYPHENE HYDROCHLORIDE,CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C.Cl -1968,1979.0,CHEMBL1237105,Small molecule,CARBOPROST TROMETHAMINE,CCCCC[C@](C)(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O.NC(CO)(CO)CO -1969,2002.0,CHEMBL1237119,Small molecule,TREPROSTINIL,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O -1970,1979.0,CHEMBL1237122,Small molecule,CARBOPROST,CCCCC[C@](C)(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O -1971,1991.0,CHEMBL1237123,Small molecule,DOXACURIUM,COc1cc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC -1972,2008.0,CHEMBL1237132,Small molecule,CLEVIDIPINE,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl -1973,1980.0,CHEMBL1237135,Small molecule,MAPROTILINE HYDROCHLORIDE,CNCCCC12CCC(c3ccccc31)c1ccccc12.Cl -1974,2017.0,CHEMBL1241951,Small molecule,LETERMOVIR,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 -1975,1982.0,CHEMBL1254682,Small molecule,LEVALLORPHAN,C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13 -1976,2016.0,CHEMBL1255654,Small molecule,TETRACAINE HYDROCHLORIDE,CCCCNc1ccc(C(=O)OCCN(C)C)cc1.Cl -1977,2011.0,CHEMBL1255800,Small molecule,FIDAXOMICIN,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C -1978,2012.0,CHEMBL1256137,Small molecule,CYSTEAMINE HYDROCHLORIDE,Cl.NCCS -1979,2011.0,CHEMBL1256391,Small molecule,PIRFENIDONE,Cc1ccc(=O)n(-c2ccccc2)c1 -1980,2001.0,CHEMBL1256786,Small molecule,FORMOTEROL,COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1 -1981,1984.0,CHEMBL1256818,Small molecule,DEXTROMETHORPHAN HYDROBROMIDE,Br.COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3.O -1982,1984.0,CHEMBL1256842,Small molecule,NOMIFENSINE MALEATE,CN1Cc2c(N)cccc2C(c2ccccc2)C1.O=C(O)/C=C\C(=O)O -1983,1965.0,CHEMBL1256958,Small molecule,EPINEPHRINE BITARTRATE,CNC[C@H](O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O -1984,1959.0,CHEMBL1257040,Small molecule,TRIFLUOPERAZINE HYDROCHLORIDE,CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl.Cl -1985,2018.0,CHEMBL1257073,Small molecule,TECOVIRIMAT,O=C(NN1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]2C1=O)c1ccc(C(F)(F)F)cc1 -1986,2013.0,CHEMBL1259059,Small molecule,SOFOSBUVIR,CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1 -1987,2015.0,CHEMBL1269025,Small molecule,EDOXABAN,CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1 -1988,2000.0,CHEMBL1276308,Small molecule,MIFEPRISTONE,CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C -1989,2019.0,CHEMBL1287853,Small molecule,FEDRATINIB,Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1 -1990,2021.0,CHEMBL1289494,Small molecule,TIVOZANIB,COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC -1991,2015.0,CHEMBL1289601,Small molecule,LENVATINIB,COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O -1992,2012.0,CHEMBL1289926,Small molecule,AXITINIB,CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1 -1993,1956.0,CHEMBL1314751,Small molecule,PROCHLORPERAZINE MALEATE,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O -1994,1974.0,CHEMBL1315867,Small molecule,TERBUTALINE SULFATE,CC(C)(C)NCC(O)c1cc(O)cc(O)c1.CC(C)(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(O)O -1995,1982.0,CHEMBL1318287,Small molecule,PENTOLINIUM TARTRATE,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1.O=C([O-])[C@H](O)[C@@H](O)C(=O)O.O=C([O-])[C@H](O)[C@@H](O)C(=O)O -1996,1974.0,CHEMBL1334033,Small molecule,PERHEXILINE MALEATE,C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1.O=C(O)/C=C\C(=O)O -1997,1953.0,CHEMBL1354199,Small molecule,METHSCOPOLAMINE BROMIDE,C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-] -1998,1982.0,CHEMBL1357648,Small molecule,AMODIAQUINE HYDROCHLORIDE,CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O.Cl.Cl.O.O -1999,1959.0,CHEMBL1364144,Small molecule,METHYLPREDNISOLONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C -2000,1991.0,CHEMBL1367605,Small molecule,RITODRINE HYDROCHLORIDE,CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1.Cl -2001,1940.0,CHEMBL1370561,Small molecule,AMINOPHYLLINE,Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCCN -2002,1958.0,CHEMBL1374379,Small molecule,BENZONATATE,CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1 -2003,2001.0,CHEMBL1375743,Small molecule,ZIPRASIDONE HYDROCHLORIDE,Cl.O.O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1 -2004,1973.0,CHEMBL1382627,Small molecule,"SULFADIAZINE, SILVER",Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1.[Ag+] -2005,1981.0,CHEMBL1398126,Small molecule,AMILORIDE HYDROCHLORIDE,Cl.N=C(N)NC(=O)c1nc(Cl)c(N)nc1N.O.O -2006,1987.0,CHEMBL1417019,Small molecule,MITOXANTRONE HYDROCHLORIDE,Cl.Cl.O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21 -2007,1950.0,CHEMBL1434513,Small molecule,NOREPINEPHRINE BITARTRATE,NC[C@H](O)c1ccc(O)c(O)c1.O.O=C(O)C(O)C(O)C(=O)O -2008,1982.0,CHEMBL1441059,Small molecule,ALBUTEROL SULFATE,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.O=S(=O)(O)O -2009,1959.0,CHEMBL1448187,Small molecule,FLUPHENAZINE HYDROCHLORIDE,Cl.Cl.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 -2010,1997.0,CHEMBL1452696,Small molecule,FEPRAZONE,CC(C)=CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O -2011,1992.0,CHEMBL1472989,Small molecule,BISOPROLOL FUMARATE,CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.O=C(O)/C=C/C(=O)O -2012,1961.0,CHEMBL1474889,Small molecule,CLOBUTINOL,CC(CN(C)C)C(C)(O)Cc1ccc(Cl)cc1 -2013,2002.0,CHEMBL1516474,Small molecule,TEGASEROD MALEATE,CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12.O=C(O)/C=C\C(=O)O -2014,2016.0,CHEMBL1523964,Small molecule,EPHEDRINE SULFATE,CN[C@@H](C)[C@H](O)c1ccccc1.CN[C@@H](C)[C@H](O)c1ccccc1.O=S(=O)(O)O -2015,1973.0,CHEMBL1530428,Small molecule,DEXAMETHASONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C -2016,1997.0,CHEMBL1534525,Small molecule,MIBEFRADIL DIHYDROCHLORIDE,COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C.Cl.Cl -2017,1980.0,CHEMBL1562610,Small molecule,MECLOFENAMATE SODIUM,Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl.O.[Na+] -2018,2003.0,CHEMBL1567328,Small molecule,OMEPRAZOLE MAGNESIUM,COc1ccc2[n-]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[n-]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.[Mg+2] -2019,1973.0,CHEMBL1568057,Small molecule,METAPROTERENOL SULFATE,CC(C)NCC(O)c1cc(O)cc(O)c1.CC(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(O)O -2020,1965.0,CHEMBL1568276,Small molecule,NAFCILLIN SODIUM,CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+] -2021,2022.0,CHEMBL1568698,Small molecule,GANAXOLONE,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C -2022,1962.0,CHEMBL1593906,Small molecule,LEVOPROPOXYPHENE NAPSYLATE,CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C.O=S(=O)(O)c1ccc2ccccc2c1 -2023,1995.0,CHEMBL1607273,Small molecule,CETIRIZINE HYDROCHLORIDE,Cl.Cl.O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 -2024,1964.0,CHEMBL1607480,Small molecule,OXYTETRACYCLINE HYDROCHLORIDE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.Cl -2025,2020.0,CHEMBL1614701,Small molecule,SELUMETINIB,Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21 -2026,2010.0,CHEMBL1615369,Small molecule,DABIGATRAN ETEXILATE MESYLATE,CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.CS(=O)(=O)O -2027,2010.0,CHEMBL1615371,Small molecule,LEVOMEFOLATE CALCIUM,CN1c2c([nH]c(N)nc2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1.[Ca+2] -2028,2010.0,CHEMBL1615372,Small molecule,LURASIDONE HYDROCHLORIDE,Cl.O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1 -2029,2011.0,CHEMBL1615374,Small molecule,VILAZODONE HYDROCHLORIDE,Cl.N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1 -2030,1993.0,CHEMBL1615438,Small molecule,LEVOCABASTINE,C[C@@H]1CN([C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1 -2031,1976.0,CHEMBL1615439,Small molecule,PHENDIMETRAZINE,C[C@H]1[C@H](c2ccccc2)OCCN1C -2032,2018.0,CHEMBL1615779,Small molecule,IOBENGUANE I 131,N=C(N)NCc1cccc([131I])c1 -2033,1986.0,CHEMBL1621597,Small molecule,IPRATROPIUM,CC(C)[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2 -2034,1982.0,CHEMBL1626570,Small molecule,HEXOCYCLIUM METHYLSULFATE,COS(=O)(=O)[O-].C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1 -2035,2020.0,CHEMBL1627367,Small molecule,FLUOROESTRADIOL,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](F)[C@@H]2O -2036,1969.0,CHEMBL1628227,Small molecule,DOXEPIN,CN(C)CCC=C1c2ccccc2COc2ccccc21 -2037,1976.0,CHEMBL1628233,Small molecule,FLUORESCEIN SODIUM,O=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc([O-])ccc12.[Na+].[Na+] -2038,1969.0,CHEMBL1628234,Small molecule,DOXEPIN HYDROCHLORIDE,CN(C)CCC=C1c2ccccc2COc2ccccc21.Cl -2039,1948.0,CHEMBL1628385,Small molecule,PROCAINE BENZYLPENICILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CCN(CC)CCOC(=O)c1ccc(N)cc1 -2040,2011.0,CHEMBL1628502,Small molecule,GABAPENTIN ENACARBIL,CC(OC(=O)NCC1(CC(=O)O)CCCCC1)OC(=O)C(C)C -2041,2011.0,CHEMBL1628504,Small molecule,RILPIVIRINE HYDROCHLORIDE,Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.Cl -2042,2021.0,CHEMBL1631694,Small molecule,FEXINIDAZOLE,CSc1ccc(OCc2ncc([N+](=O)[O-])n2C)cc1 -2043,1976.0,CHEMBL1644695,Small molecule,SODIUM IODIDE,[I-].[Na+] -2044,2018.0,CHEMBL1650559,Small molecule,PLAZOMICIN,CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNCCO)=CC[C@H]3N)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN)OC[C@]1(C)O -2045,1986.0,CHEMBL1650619,Small molecule,PYRITHIONE,On1ccccc1=S -2046,1982.0,CHEMBL1651906,Small molecule,STREPTOZOCIN,CN(N=O)C(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O -2047,2010.0,CHEMBL1683544,Small molecule,ERIBULIN MESYLATE,C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C.CS(=O)(=O)O -2048,2010.0,CHEMBL1683590,Small molecule,ERIBULIN,C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C -2049,2015.0,CHEMBL1689063,Small molecule,AVIBACTAM,NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O -2050,2018.0,CHEMBL1689772,Small molecule,OMADACYCLINE,CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O -2051,1981.0,CHEMBL1697708,Small molecule,MEZLOCILLIN SODIUM,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+] -2052,2012.0,CHEMBL1697768,Small molecule,SODIUM PICOSULFATE,O=S(=O)([O-])Oc1ccc(C(c2ccc(OS(=O)(=O)[O-])cc2)c2ccccn2)cc1.[Na+].[Na+] -2053,1998.0,CHEMBL1722209,Small molecule,TOLTERODINE TARTRATE,Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1.O=C(O)C(O)C(O)C(=O)O -2054,1961.0,CHEMBL1723241,Small molecule,SULFACETAMIDE SODIUM,CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1.O.[Na+] -2055,2015.0,CHEMBL1738797,Small molecule,ALECTINIB,CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O -2056,1962.0,CHEMBL1738990,Small molecule,LEVOPROPOXYPHENE,CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C -2057,2012.0,CHEMBL1741134,Small molecule,PICOSULFURIC ACID,O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1 -2058,2003.0,CHEMBL1744447,Small molecule,ROSUVASTATIN CALCIUM,CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2] -2059,2017.0,CHEMBL1770248,Small molecule,ERTUGLIFLOZIN,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 -2060,2012.0,CHEMBL1774461,Small molecule,FLORBETAPIR F 18,CNc1ccc(/C=C/c2ccc(OCCOCCOCC[18F])nc2)cc1 -2061,2018.0,CHEMBL1788132,Small molecule,LOFEXIDINE HYDROCHLORIDE,CC(Oc1c(Cl)cccc1Cl)C1=NCCN1.Cl -2062,2011.0,CHEMBL1789842,Small molecule,INDACATEROL MALEATE,CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2.O=C(O)/C=C\C(=O)O -2063,2011.0,CHEMBL1789941,Small molecule,RUXOLITINIB,N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1 -2064,1983.0,CHEMBL1790041,Small molecule,RANITIDINE,CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1 -2065,2011.0,CHEMBL1795071,Small molecule,RUXOLITINIB PHOSPHATE,N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O -2066,2015.0,CHEMBL1796997,Small molecule,HELIUM,[He] -2067,2020.0,CHEMBL1800159,Small molecule,RELUGOLIX,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 -2068,2021.0,CHEMBL1834657,Small molecule,INFIGRATINIB PHOSPHATE,CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1.O=P(O)(O)O -2069,2021.0,CHEMBL1852688,Small molecule,INFIGRATINIB,CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1 -2070,2010.0,CHEMBL1863513,Small molecule,INGENOL MEBUTATE,C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C -2071,2013.0,CHEMBL1873475,Small molecule,IBRUTINIB,C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 -2072,1980.0,CHEMBL1874750,Small molecule,CINEPAZIDE,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC -2073,2004.0,CHEMBL1888176,Small molecule,TROSPIUM,O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 -2074,1996.0,CHEMBL1889140,Small molecule,ROPIVACAINE HYDROCHLORIDE,CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C.Cl -2075,2004.0,CHEMBL1900528,Small molecule,TIOTROPIUM,C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12 -2076,1992.0,CHEMBL1908307,Small molecule,FLOSEQUINAN,Cn1cc([S+](C)[O-])c(=O)c2ccc(F)cc21 -2077,1986.0,CHEMBL1908359,Small molecule,SODIUM MONOFLUOROPHOSPHATE,O=P([O-])([O-])F.[Na+].[Na+] -2078,2009.0,CHEMBL1908360,Small molecule,EVEROLIMUS,CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C -2079,2008.0,CHEMBL1908361,Small molecule,LEVOLEUCOVORIN CALCIUM,Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O.[Ca+2] -2080,2014.0,CHEMBL1908370,Small molecule,FINAFLOXACIN,N#Cc1c(N2C[C@@H]3NCCO[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 -2081,1982.0,CHEMBL1908377,Small molecule,PYRVINIUM PAMOATE,Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.O=C([O-])c1cc2ccccc2c(Cc2c(O)c(C(=O)[O-])cc3ccccc23)c1O -2082,2008.0,CHEMBL1908841,Small molecule,LEVOLEUCOVORIN,Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O -2083,2014.0,CHEMBL1908906,Small molecule,FLORBETABEN,CNc1ccc(/C=C/c2ccc(OCCOCCOCCF)cc2)cc1 -2084,2016.0,CHEMBL1908917,Small molecule,FLUCICLOVINE,N[C@]1(C(=O)O)C[C@@H](F)C1 -2085,2012.0,CHEMBL1908919,Small molecule,FLORBETAPIR,CNc1ccc(/C=C/c2ccc(OCCOCCOCCF)nc2)cc1 -2086,2011.0,CHEMBL1945778,Small molecule,IOFLUPANE,COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2CCCF -2087,2012.0,CHEMBL1946170,Small molecule,REGORAFENIB,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 -2088,2006.0,CHEMBL1951071,Small molecule,ARFORMOTEROL TARTRATE,COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1.O=C(O)C(O)C(O)C(=O)O -2089,2018.0,CHEMBL1951095,Small molecule,ERAVACYCLINE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)CN5CCCC5)cc(F)c4C[C@H]3C[C@@H]12 -2090,2011.0,CHEMBL1963681,Small molecule,AVANAFIL,COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl -2091,2012.0,CHEMBL1963683,Small molecule,TAFLUPROST,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(F)(F)COc2ccccc2)[C@H](O)C[C@@H]1O -2092,2019.0,CHEMBL1983268,Small molecule,ENTRECTINIB,CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1 -2093,2018.0,CHEMBL1983350,Small molecule,STIRIPENTOL,CC(C)(C)C(O)/C=C/c1ccc2c(c1)OCO2 -2094,2021.0,CHEMBL2005186,Small molecule,BELUMOSUDIL,CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1 -2095,2019.0,CHEMBL2009089,Small molecule,SELENIOUS ACID,O=[Se](O)O -2096,2012.0,CHEMBL2010601,Small molecule,IVACAFTOR,CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O -2097,2008.0,CHEMBL2021422,Small molecule,FOSPROPOFOL DISODIUM,CC(C)c1cccc(C(C)C)c1OCOP(=O)([O-])[O-].[Na+].[Na+] -2098,1981.0,CHEMBL2021423,Small molecule,MAGNESIUM SULFATE ANHYDROUS,O=S(=O)([O-])[O-].[Mg+2] -2099,2010.0,CHEMBL2021424,Small molecule,POTASSIUM SULFATE,O=S(=O)([O-])[O-].[K+].[K+] -2100,1959.0,CHEMBL2021430,Small molecule,DEXAMETHASONE SODIUM PHOSPHATE,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+] -2101,1953.0,CHEMBL2023895,Small molecule,HYDROXYSTILBAMIDINE ISETHIONATE,N=C(N)c1ccc(/C=C/c2ccc(C(=N)N)cc2O)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO -2102,2015.0,CHEMBL2023898,Small molecule,DACLATASVIR,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C -2103,2015.0,CHEMBL2024517,Small molecule,CARIPRAZINE HYDROCHLORIDE,CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1.Cl -2104,2015.0,CHEMBL2028019,Small molecule,CARIPRAZINE,CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1 -2105,2011.0,CHEMBL2028661,Small molecule,AZILSARTAN MEDOXOMIL,CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 -2106,2013.0,CHEMBL2028663,Small molecule,DABRAFENIB,CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1 -2107,2022.0,CHEMBL2035187,Small molecule,PACRITINIB,C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2 -2108,2006.0,CHEMBL2040682,Small molecule,CICLESONIDE,CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C -2109,2013.0,CHEMBL2042122,Small molecule,FLUTEMETAMOL F 18,CNc1ccc(-c2nc3ccc(O)cc3s2)cc1[18F] -2110,2018.0,CHEMBL2043437,Small molecule,GLASDEGIB,CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1 -2111,2016.0,CHEMBL2048028,Small molecule,LIFITEGRAST,CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1 -2112,2011.0,CHEMBL2048484,Small molecule,CANAGLIFLOZIN,Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1 -2113,1976.0,CHEMBL2062163,Small molecule,PHENDIMETRAZINE TARTRATE,C[C@H]1[C@H](c2ccccc2)OCCN1C.O=C(O)C(O)C(O)C(=O)O -2114,1996.0,CHEMBL2062257,Small molecule,BRIMONIDINE TARTRATE,Brc1c(NC2=NCCN2)ccc2nccnc12.O=C(O)C(O)C(O)C(=O)O -2115,2006.0,CHEMBL2062259,Small molecule,VARENICLINE TARTRATE,O=C(O)C(O)C(O)C(=O)O.c1cnc2cc3c(cc2n1)C1CNCC3C1 -2116,1954.0,CHEMBL2062262,Small molecule,METARAMINOL BITARTRATE,C[C@H](N)[C@H](O)c1cccc(O)c1.O=C(O)C(O)C(O)C(=O)O -2117,1994.0,CHEMBL2062263,Small molecule,CYSTEAMINE BITARTRATE,NCCS.O=C(O)C(O)C(O)C(=O)O -2118,1973.0,CHEMBL2062264,Small molecule,PHENYLEPHRINE BITARTRATE,CNC[C@H](O)c1cccc(O)c1.O=C(O)C(O)C(O)C(=O)O -2119,1983.0,CHEMBL2062266,Small molecule,DIHYDROCODEINE BITARTRATE,COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341.O=C(O)C(O)C(O)C(=O)O -2120,1982.0,CHEMBL2062276,Small molecule,LEVALLORPHAN TARTRATE,C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.O=C(O)C(O)C(O)C(=O)O -2121,1978.0,CHEMBL2062335,Small molecule,METOPROLOL TARTRATE,COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)C(O)C(O)C(=O)O -2122,2016.0,CHEMBL2063090,Small molecule,GRAZOPREVIR,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1 -2123,2022.0,CHEMBL2064032,Small molecule,VONOPRAZAN FUMARATE,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1.O=C(O)/C=C/C(=O)O -2124,2004.0,CHEMBL2068724,Small molecule,ACAMPROSATE CALCIUM,CC(=O)NCCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)[O-].[Ca+2] -2125,2022.0,CHEMBL2079130,Small molecule,VONOPRAZAN,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1 -2126,1962.0,CHEMBL2079587,Small molecule,STANOZOLOL,C[C@]12Cc3c[nH]nc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O -2127,2012.0,CHEMBL2095207,Small molecule,CHOLINE C-11,C[N+](C)([11CH3])CCO.[Cl-] -2128,2012.0,CHEMBL2095208,Small molecule,COBICISTAT,CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 -2129,2012.0,CHEMBL2095209,Small molecule,ICOSAPENT ETHYL,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC -2130,2012.0,CHEMBL2095211,Small molecule,LORCASERIN HYDROCHLORIDE,C[C@H]1CNCCc2ccc(Cl)cc21.Cl -2131,2012.0,CHEMBL2095212,Small molecule,MIRABEGRON,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1 -2132,1972.0,CHEMBL2096631,Small molecule,CLORAZEPATE DIPOTASSIUM,O=C([O-])C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O.[K+].[K+].[OH-] -2133,1983.0,CHEMBL2096633,Small molecule,MAGNESIUM TRISILICATE,O=[Si]([O-])O[Si]([O-])([O-])O[Si](=O)[O-].[Mg+2].[Mg+2] -2134,1997.0,CHEMBL2096635,Small molecule,UREA C 14,N[14C](N)=O -2135,2000.0,CHEMBL2096637,Small molecule,PYRETHRINS,C=C/C=C\CC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](/C=C(\C)C(=O)OC)C2(C)C)CC1=O.C=C/C=C\CC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O -2136,1984.0,CHEMBL2096642,Small molecule,INAMRINONE LACTATE,CC(O)C(=O)O.Nc1cc(-c2ccncc2)c[nH]c1=O -2137,1950.0,CHEMBL2096646,Small molecule,AMINOSALICYLATE SODIUM,Nc1ccc(C(=O)[O-])c(O)c1.O.O.[Na+] -2138,1996.0,CHEMBL2096648,Small molecule,UREA C 13,N[13C](N)=O -2139,1992.0,CHEMBL2096650,Small molecule,SODIUM THIOSULFATE,O.O.O.O.O.O=S([O-])([O-])=S.[Na+].[Na+] -2140,1976.0,CHEMBL2103736,Small molecule,FENOPROFEN CALCIUM,CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1.CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1.O.O.[Ca+2] -2141,1980.0,CHEMBL2103738,Small molecule,LITHIUM CITRATE,O.O.O.O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Li+].[Li+].[Li+] -2142,1997.0,CHEMBL2103739,Small molecule,EMEDASTINE DIFUMARATE,CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O -2143,2000.0,CHEMBL2103741,Small molecule,LEVOTHYROXINE SODIUM,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-].O.[Na+] -2144,2012.0,CHEMBL2103743,Small molecule,TOFACITINIB CITRATE,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O -2145,1984.0,CHEMBL2103744,Small molecule,MORPHINE SULFATE,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.O.O.O.O.O.O=S(=O)(O)O -2146,2011.0,CHEMBL2103795,Small molecule,AZILSARTAN KAMEDOXOMIL,CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[n-]2)cc1.[K+] -2147,2014.0,CHEMBL2103802,Small molecule,DAPAGLIFLOZIN PROPYLENE GLYCOL,CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.C[C@H](O)CO.O -2148,2014.0,CHEMBL2103822,Small molecule,TASIMELTEON,CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1CCO2 -2149,2014.0,CHEMBL2103827,Small molecule,DROXIDOPA,N[C@H](C(=O)O)[C@H](O)c1ccc(O)c(O)c1 -2150,2018.0,CHEMBL2103830,Small molecule,FOSTAMATINIB,COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC -2151,2019.0,CHEMBL2103837,Small molecule,TAFAMIDIS,O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 -2152,2018.0,CHEMBL2103854,Small molecule,OMADACYCLINE TOSYLATE,CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O.Cc1ccc(S(=O)(=O)O)cc1 -2153,2012.0,CHEMBL2103868,Small molecule,CABOZANTINIB S-MALATE,COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC.O=C(O)C[C@H](O)C(=O)O -2154,2015.0,CHEMBL2103870,Small molecule,LUMACAFTOR,Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1 -2155,2014.0,CHEMBL2103872,Small molecule,CEFTOLOZANE,Cn1c(N)c(NC(=O)NCCN)c[n+]1CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3nsc(N)n3)[C@H]2SC1 -2156,2010.0,CHEMBL2103873,Small molecule,MACITENTAN,CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 -2157,2014.0,CHEMBL2103877,Small molecule,EFINACONAZOLE,C=C1CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 -2158,2018.0,CHEMBL2103883,Small molecule,AVATROMBOPAG,O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1 -2159,2018.0,CHEMBL2104415,Small molecule,MOXIDECTIN,CO/N=C1\C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C -2160,2013.0,CHEMBL2104993,Small molecule,VORTIOXETINE,Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1 -2161,2022.0,CHEMBL2105023,Small molecule,INDIGOTINDISULFONATE SODIUM,O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+] -2162,2020.0,CHEMBL2105248,Small molecule,POTASSIUM BITARTRATE,O=C([O-])[C@H](O)[C@@H](O)C(=O)O.[K+] -2163,2013.0,CHEMBL2105395,Small molecule,OSPEMIFENE,OCCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1 -2164,1979.0,CHEMBL2105581,Small molecule,VERALIPRIDE,C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC -2165,1983.0,CHEMBL2105613,Small molecule,DIVALPROEX SODIUM,CCCC(CCC)C(=O)O.CCCC(CCC)C(=O)[O-].[Na+] -2166,2017.0,CHEMBL2105637,Small molecule,DELAFLOXACIN,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F -2167,2017.0,CHEMBL2105638,Small molecule,DELAFLOXACIN MEGLUMINE,CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F -2168,2012.0,CHEMBL2105662,Small molecule,LOMITAPIDE MESYLATE,CS(=O)(=O)O.O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1 -2169,2014.0,CHEMBL2105669,Small molecule,TEDIZOLID PHOSPHATE,Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](COP(=O)(O)O)OC4=O)cc3F)cn2)n1 -2170,2019.0,CHEMBL2105675,Small molecule,TAFAMIDIS MEGLUMINE,CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 -2171,2018.0,CHEMBL2105680,Small molecule,RIFAMYCIN SODIUM,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C.[Na+] -2172,2015.0,CHEMBL2105682,Small molecule,EDOXABAN TOSYLATE,CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1.Cc1ccc(S(=O)(=O)O)cc1 -2173,2020.0,CHEMBL2105684,Small molecule,SELUMETINIB SULFATE,Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21.O=S(=O)(O)O -2174,2013.0,CHEMBL2105689,Small molecule,LULICONAZOLE,N#C/C(=C1/SC[C@@H](c2ccc(Cl)cc2Cl)S1)n1ccnc1 -2175,2017.0,CHEMBL2105695,Small molecule,TELOTRISTAT ETHYL,CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1 -2176,2012.0,CHEMBL2105700,Small molecule,BEDAQUILINE FUMARATE,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12.O=C(O)/C=C/C(=O)O -2177,2015.0,CHEMBL2105704,Small molecule,LENVATINIB MESYLATE,COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O.CS(=O)(=O)O -2178,2012.0,CHEMBL2105708,Small molecule,PONATINIB HYDROCHLORIDE,Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cl -2179,2013.0,CHEMBL2105712,Small molecule,AFATINIB DIMALEATE,CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O -2180,2012.0,CHEMBL2105717,Small molecule,CABOZANTINIB,COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC -2181,2018.0,CHEMBL2105719,Small molecule,DACOMITINIB,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1.O -2182,2015.0,CHEMBL2105720,Small molecule,LESINURAD,O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12 -2183,2013.0,CHEMBL2105729,Small molecule,DABRAFENIB MESYLATE,CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1.CS(=O)(=O)O -2184,2013.0,CHEMBL2105732,Small molecule,LEVOMILNACIPRAN HYDROCHLORIDE,CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN.Cl -2185,2015.0,CHEMBL2105737,Small molecule,SONIDEGIB,Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1 -2186,2006.0,CHEMBL2105740,Small molecule,SITAXENTAN SODIUM,Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)[N-]c1onc(C)c1Cl)OCO2.[Na+] -2187,2013.0,CHEMBL2105741,Small molecule,TRAMETINIB DIMETHYL SULFOXIDE,CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1.C[S+](C)[O-] -2188,2014.0,CHEMBL2105743,Small molecule,OLODATEROL HYDROCHLORIDE,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1.Cl -2189,2013.0,CHEMBL2105745,Small molecule,GLYCEROL PHENYLBUTYRATE,O=C(CCCc1ccccc1)OCC(COC(=O)CCCc1ccccc1)OC(=O)CCCc1ccccc1 -2190,2018.0,CHEMBL2105748,Small molecule,PRUCALOPRIDE SUCCINATE,COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1.O=C(O)CCC(=O)O -2191,2021.0,CHEMBL2105749,Small molecule,SAMIDORPHAN L-MALATE,NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C3.O=C(O)C[C@H](O)C(=O)O -2192,2017.0,CHEMBL2105755,Small molecule,NALDEMEDINE,CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)c1nc(-c2ccccc2)no1 -2193,2021.0,CHEMBL2105756,Small molecule,TIVOZANIB HYDROCHLORIDE,COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC.Cl.O -2194,2018.0,CHEMBL2105758,Small molecule,AVATROMBOPAG MALEATE,O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1.O=C(O)/C=C\C(=O)O -2195,2018.0,CHEMBL2105759,Small molecule,BARICITINIB,CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1 -2196,2015.0,CHEMBL2105760,Small molecule,BREXPIPRAZOLE,O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1 -2197,2016.0,CHEMBL2105897,Small molecule,BARIUM SULFATE,O=S(=O)([O-])[O-].[Ba+2] -2198,2017.0,CHEMBL2106119,Small molecule,CALCIUM GLUCONATE,O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ca+2] -2199,1986.0,CHEMBL2106155,Small molecule,ENCAINIDE HYDROCHLORIDE,COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1.Cl -2200,1999.0,CHEMBL2106195,Small molecule,DEXMEDETOMIDINE HYDROCHLORIDE,Cc1cccc([C@H](C)c2c[nH]cn2)c1C.Cl -2201,2020.0,CHEMBL2106217,Small molecule,FENFLURAMINE HYDROCHLORIDE,CCNC(C)Cc1cccc(C(F)(F)F)c1.Cl -2202,2021.0,CHEMBL2106483,Small molecule,VILOXAZINE HYDROCHLORIDE,CCOc1ccccc1OCC1CNCCO1.Cl -2203,2009.0,CHEMBL2106615,Small molecule,BAZEDOXIFENE ACETATE,CC(=O)O.Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12 -2204,2004.0,CHEMBL2106643,Small molecule,MYCOPHENOLATE SODIUM,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)[O-])C(=O)OC2.[Na+] -2205,2014.0,CHEMBL2107067,Small molecule,TESTOSTERONE UNDECANOATE,CCCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C -2206,2013.0,CHEMBL2107333,Small molecule,DIMETHYL FUMARATE,COC(=O)/C=C/C(=O)OC -2207,2018.0,CHEMBL2107355,Small molecule,MIGALASTAT HYDROCHLORIDE,Cl.OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O -2208,2009.0,CHEMBL2107360,Small molecule,PALIPERIDONE PALMITATE,CCCCCCCCCCCCCCCC(=O)OC1CCCn2c1nc(C)c(CCN1CCC(c3noc4cc(F)ccc34)CC1)c2=O -2209,2015.0,CHEMBL2107381,Small molecule,URIDINE TRIACETATE,CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O -2210,2014.0,CHEMBL2107386,Small molecule,VORAPAXAR SULFATE,CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1.O=S(=O)(O)O -2211,2013.0,CHEMBL2107387,Small molecule,VORTIOXETINE HYDROBROMIDE,Br.Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1 -2212,1992.0,CHEMBL2107495,Small molecule,TEMAFLOXACIN HYDROCHLORIDE,CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1.Cl -2213,1957.0,CHEMBL2107525,Small molecule,SODIUM PHOSPHATE P 32,O=[32P]([O-])([O-])O.[Na+].[Na+] -2214,1983.0,CHEMBL2107560,Small molecule,"SODIUM PHOSPHATE, DIBASIC",O.O.O=P([O-])([O-])O.[Na+].[Na+] -2215,1968.0,CHEMBL2107797,Small molecule,NORGESTREL,C#CC1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC -2216,2013.0,CHEMBL2107815,Small molecule,TREPROSTINIL DIOLAMINE,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O.OCCNCCO -2217,2013.0,CHEMBL2107816,Small molecule,RADIUM RA 223 DICHLORIDE,Cl[223Ra]Cl -2218,2015.0,CHEMBL2107817,Small molecule,AVIBACTAM SODIUM,NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+] -2219,2015.0,CHEMBL2107825,Small molecule,TENOFOVIR ALAFENAMIDE,CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1 -2220,2020.0,CHEMBL2107826,Small molecule,VIBEGRON,O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)[C@@H]1CCc2nccc(=O)n21 -2221,2014.0,CHEMBL2107830,Small molecule,EMPAGLIFLOZIN,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O -2222,2018.0,CHEMBL2107831,Small molecule,LUSUTROMBOPAG,CCCCCCO[C@@H](C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC -2223,2013.0,CHEMBL2107834,Small molecule,RIOCIGUAT,COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N -2224,1983.0,CHEMBL2109882,Small molecule,TRISILICATE,O=[Si](O)O[Si](O)(O)O[Si](=O)O -2225,1988.0,CHEMBL2110367,Small molecule,TRIMETHOPRIM SULFATE,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.O=S(=O)(O)O -2226,1982.0,CHEMBL2110368,Small molecule,BETHANIDINE SULFATE,C/N=C(\NC)NCc1ccccc1.C/N=C(\NC)NCc1ccccc1.O=S(=O)(O)O -2227,1983.0,CHEMBL2110372,Small molecule,RANITIDINE HYDROCHLORIDE,CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1.Cl -2228,1989.0,CHEMBL2110557,Small molecule,RUBIDIUM CHLORIDE,[Cl-].[Rb+] -2229,2014.0,CHEMBL2110588,Small molecule,ELIGLUSTAT,CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2 -2230,2018.0,CHEMBL2110732,Small molecule,DACOMITINIB,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1 -2231,2019.0,CHEMBL2111097,Small molecule,LEVAMLODIPINE,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl -2232,2016.0,CHEMBL2111101,Small molecule,PIMAVANSERIN,CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1 -2233,2013.0,CHEMBL2111187,Small molecule,RADIUM DICHLORIDE,Cl[Ra]Cl -2234,1996.0,CHEMBL2111286,Small molecule,RANITIDINE BISMUTH CITRATE,CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Bi+3] -2235,1986.0,CHEMBL2134724,Small molecule,IPRATROPIUM BROMIDE,CC(C)[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.O.[Br-] -2236,2001.0,CHEMBL2138684,Small molecule,FROVATRIPTAN SUCCINATE,CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1.O.O=C(O)CCC(=O)O -2237,2015.0,CHEMBL2145077,Small molecule,IVABRADINE HYDROCHLORIDE,COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2.Cl -2238,1950.0,CHEMBL2146063,Small molecule,CHLORTETRACYCLINE HYDROCHLORIDE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12.Cl -2239,2021.0,CHEMBL2146102,Small molecule,EPHEDRINE HYDROCHLORIDE,CN[C@@H](C)[C@H](O)c1ccccc1.Cl -2240,1982.0,CHEMBL2146123,Small molecule,METHACYCLINE HYDROCHLORIDE,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.Cl -2241,1983.0,CHEMBL2146124,Small molecule,CEFUROXIME SODIUM,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@H]12)c1ccco1.[Na+] -2242,2001.0,CHEMBL2146133,Small molecule,ESOMEPRAZOLE MAGNESIUM,COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.[Mg+2] -2243,2013.0,CHEMBL2146140,Small molecule,ESOMEPRAZOLE STRONTIUM,COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.O.O.O.O.[Sr+2] -2244,1960.0,CHEMBL2146146,Small molecule,ATROPINE SULFATE,CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.O=S(=O)(O)O -2245,2015.0,CHEMBL2146883,Small molecule,COBIMETINIB,O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1 -2246,2015.0,CHEMBL2159122,Small molecule,ELUXADOLINE,COc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@@H](C)c2ncc(-c3ccccc3)[nH]2)cc1C(=O)O -2247,2020.0,CHEMBL2178422,Small molecule,RIMEGEPANT,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F -2248,2021.0,CHEMBL2181927,Small molecule,FINERENONE,CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2 -2249,2020.0,CHEMBL2205807,Small molecule,ABAMETAPIR,Cc1ccc(-c2ccc(C)cn2)nc1 -2250,1969.0,CHEMBL2206196,Small molecule,PAROMOMYCIN SULFATE,NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O.O=S(=O)(O)O -2251,2014.0,CHEMBL2216870,Small molecule,IDELALISIB,CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1 -2252,1967.0,CHEMBL2218877,Small molecule,ERYTHROMYCIN ESTOLATE,CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O -2253,1993.0,CHEMBL2218878,Small molecule,TRIMETREXATE GLUCURONATE,COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O -2254,2000.0,CHEMBL2218885,Small molecule,VERTEPORFIN,C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)c(CCC(=O)OC)c4C)C1(C)C3=CC=C(C(=O)OC)C1C(=O)OC.C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)OC)c(CCC(=O)O)c4C)C1(C)C3=CC=C(C(=O)OC)C1C(=O)OC -2255,1993.0,CHEMBL2218894,Small molecule,FLUVASTATIN SODIUM,CC(C)n1c(/C=C/C(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.[Na+] -2256,1985.0,CHEMBL2218896,Small molecule,NABILONE,CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)CC21 -2257,2000.0,CHEMBL2218917,Small molecule,CEVIMELINE HYDROCHLORIDE,CC1OC2(CS1)CN1CCC2CC1.Cl.O -2258,2018.0,CHEMBL2219414,Small molecule,ERAVACYCLINE DIHYDROCHLORIDE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)CN5CCCC5)cc(F)c4C[C@H]3C[C@@H]12.Cl.Cl -2259,2014.0,CHEMBL2219416,Small molecule,NALOXEGOL OXALATE,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5.O=C(O)C(=O)O -2260,2014.0,CHEMBL2219418,Small molecule,NALOXEGOL,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5 -2261,2015.0,CHEMBL2219425,Small molecule,ARIPIPRAZOLE LAUROXIL,CCCCCCCCCCCC(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21 -2262,1993.0,CHEMBL2219640,Small molecule,STRONTIUM CHLORIDE,[Cl-].[Cl-].[Sr+2] -2263,1967.0,CHEMBL2220427,Small molecule,ERYTHROMYCIN PROPIONATE,CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C -2264,1993.0,CHEMBL2220442,Small molecule,FLUVASTATIN,CC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 -2265,2015.0,CHEMBL2303621,Small molecule,DACLATASVIR DIHYDROCHLORIDE,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.Cl.Cl -2266,1953.0,CHEMBL2311030,Small molecule,ERGOLOID MESYLATES,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O.CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CCC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O -2267,2019.0,CHEMBL2336071,Small molecule,SIPONIMOD,CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1 -2268,2021.0,CHEMBL2338675,Small molecule,FOSDENOPTERIN,Nc1nc(=O)c2c([nH]1)N[C@@H]1O[C@@H]3COP(=O)(O)O[C@@H]3C(O)(O)[C@@H]1N2 -2269,1967.0,CHEMBL2355051,Small molecule,CLOMIPHENE,CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1 -2270,1995.0,CHEMBL2355456,Small molecule,IBUTILIDE FUMARATE,CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.O=C(O)/C=C/C(=O)O -2271,1992.0,CHEMBL2356097,Small molecule,METOPROLOL SUCCINATE,COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)CCC(=O)O -2272,1982.0,CHEMBL2358147,Small molecule,CARPHENAZINE MALEATE,CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O -2273,1961.0,CHEMBL2359670,Small molecule,THIETHYLPERAZINE MALATE,CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.O=C(O)CC(O)C(=O)O.O=C(O)CC(O)C(=O)O -2274,2005.0,CHEMBL2359966,Small molecule,QUININE SULFATE,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.O.O.O=S(=O)(O)O -2275,1961.0,CHEMBL2360079,Small molecule,ACETOPHENAZINE MALEATE,CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O -2276,2004.0,CHEMBL2360464,Small molecule,PEMETREXED DISODIUM,Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c2c(=O)[nH]1.[Na+].[Na+] -2277,1982.0,CHEMBL2360580,Small molecule,BUCLIZINE HYDROCHLORIDE,CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1.Cl.Cl -2278,1987.0,CHEMBL2361370,Small molecule,PENBUTOLOL SULFATE,CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1.CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1.O=S(=O)(O)O -2279,2000.0,CHEMBL2362016,Small molecule,ARSENIC TRIOXIDE,O1[As]2O[As]3O[As]1O[As](O2)O3 -2280,1974.0,CHEMBL2364574,Small molecule,DOXYCYCLINE CALCIUM,C[C@H]1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.C[C@H]1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.[Ca+2] -2281,2015.0,CHEMBL2364607,Small molecule,COBIMETINIB FUMARATE,O=C(O)/C=C/C(=O)O.O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1.O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1 -2282,2018.0,CHEMBL2364608,Small molecule,DORAVIRINE,Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O -2283,2019.0,CHEMBL2364609,Small molecule,ESKETAMINE HYDROCHLORIDE,CN[C@]1(c2ccccc2Cl)CCCCC1=O.Cl -2284,2017.0,CHEMBL2364612,Small molecule,LATANOPROSTENE BUNOD,O=C(CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)OCCCCO[N+](=O)[O-] -2285,2017.0,CHEMBL2364617,Small molecule,MACIMORELIN ACETATE,CC(=O)O.CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O -2286,2018.0,CHEMBL2364623,Small molecule,PLAZOMICIN SULFATE,CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNCCO)=CC[C@H]3N)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN)OC[C@]1(C)O.O=S(=O)(O)O -2287,2020.0,CHEMBL2364629,Small molecule,RIMEGEPANT SULFATE,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F.N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F.O.O.O.O=S(=O)(O)O -2288,2018.0,CHEMBL2364632,Small molecule,SARECYCLINE,CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O -2289,2018.0,CHEMBL2364633,Small molecule,SARECYCLINE HYDROCHLORIDE,CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O.Cl -2290,2018.0,CHEMBL2364635,Small molecule,TAFENOQUINE SUCCINATE,COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1.O=C(O)CCC(=O)O -2291,2015.0,CHEMBL2364637,Small molecule,TENOFOVIR ALAFENAMIDE FUMARATE,CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1.CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1.O=C(O)/C=C/C(=O)O -2292,2019.0,CHEMBL2364638,Small molecule,UBROGEPANT,C[C@@H]1[C@H](c2ccccc2)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F -2293,2017.0,CHEMBL2364639,Small molecule,VALBENAZINE,COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2 -2294,1953.0,CHEMBL2364968,Small molecule,ERGOLOID,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O.CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CCC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 -2295,1981.0,CHEMBL2368861,Small molecule,BUPRENORPHINE HYDROCHLORIDE,CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.Cl -2296,1997.0,CHEMBL2368924,Small molecule,DOLASETRON MESYLATE,CS(=O)(=O)O.O.O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12 -2297,1997.0,CHEMBL2368925,Small molecule,DOLASETRON,O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12 -2298,2014.0,CHEMBL2374220,Small molecule,LEDIPASVIR,COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1nc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5[nH]c([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)ccc2-3)c[nH]1)C(C)C -2299,2019.0,CHEMBL2396661,Small molecule,ALPELISIB,Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1 -2300,2014.0,CHEMBL2403108,Small molecule,CERITINIB,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 -2301,2021.0,CHEMBL2403238,Small molecule,CABOTEGRAVIR,C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12 -2302,2020.0,CHEMBL2443262,Small molecule,OLICERIDINE,COc1ccsc1CNCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1 -2303,1948.0,CHEMBL2448612,Small molecule,ERGOTAMINE TARTRATE,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21.CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)C(O)C(O)C(=O)O -2304,2016.0,CHEMBL2448613,Small molecule,PIMAVANSERIN TARTRATE,CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1.CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1.O=C(O)C(O)C(O)C(=O)O -2305,2018.0,CHEMBL3039502,Small molecule,DUVELISIB,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 -2306,2014.0,CHEMBL3039504,Small molecule,NINTEDANIB ESYLATE,CCS(=O)(=O)O.COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1 -2307,2017.0,CHEMBL3039508,Small molecule,NALDEMEDINE TOSYLATE,CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)c1nc(-c2ccccc2)no1.Cc1ccc(S(=O)(=O)O)cc1 -2308,2016.0,CHEMBL3039514,Small molecule,ELBASVIR,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4c[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)n4)ccc32)c[nH]1)C(C)C -2309,2020.0,CHEMBL3039520,Small molecule,LASMIDITAN,CN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1 -2310,2020.0,CHEMBL3039526,Small molecule,LASMIDITAN SUCCINATE,CN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1.CN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1.O=C(O)CCC(=O)O -2311,2014.0,CHEMBL3039567,Small molecule,SODIUM GLYCEROPHOSPHATE,O.O=P(O)(O)OCC([O-])C[O-].[Na+].[Na+] -2312,1970.0,CHEMBL3039594,Small molecule,GENTAMICIN SULFATE,CNC(C)[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H](N)C[C@@H]2N)O1.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C(C)N)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.O=S(=O)(O)O -2313,1991.0,CHEMBL3039596,Small molecule,FOSINOPRIL SODIUM,CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)[O-])C(C)C.[Na+] -2314,1970.0,CHEMBL3039597,Small molecule,GENTAMICIN,CNC(C)[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H](N)C[C@@H]2N)O1.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C(C)N)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O -2315,1991.0,CHEMBL3039598,Small molecule,FOSINOPRIL,CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C -2316,2014.0,CHEMBL3040581,Small molecule,SODIUM GLYCEROPHOSPHATE,O=P(O)(O)OCC([O-])C[O-].[Na+].[Na+] -2317,2004.0,CHEMBL3084748,Small molecule,TROSPIUM CHLORIDE,O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1.[Cl-] -2318,1973.0,CHEMBL3085504,Small molecule,BLEOMYCIN SULFATE,Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1)[C@@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1.O=S(=O)(O)O -2319,2020.0,CHEMBL3099695,Small molecule,OSILODROSTAT,N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1 -2320,2019.0,CHEMBL3112741,Small molecule,RELEBACTAM,O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O -2321,2014.0,CHEMBL3127326,Small molecule,OMBITASVIR,COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C -2322,2015.0,CHEMBL3137301,Small molecule,SACUBITRIL,CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O -2323,2016.0,CHEMBL3137309,Small molecule,VENETOCLAX,CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 -2324,2018.0,CHEMBL3137310,Small molecule,BENZHYDROCODONE HYDROCHLORIDE,COc1ccc2c3c1O[C@H]1C(OC(=O)c4ccccc4)=CC[C@@H]4[C@@H](C2)N(C)CC[C@@]341.Cl -2325,2014.0,CHEMBL3137312,Small molecule,DASABUVIR,COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C -2326,2015.0,CHEMBL3137317,Small molecule,SONIDEGIB PHOSPHATE,Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1.O=P(O)(O)O.O=P(O)(O)O -2327,2018.0,CHEMBL3137318,Small molecule,TALAZOPARIB TOSYLATE,Cc1ccc(S(=O)(=O)O)cc1.Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1 -2328,2018.0,CHEMBL3137320,Small molecule,TALAZOPARIB,Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1 -2329,2018.0,CHEMBL3137321,Small molecule,BENZHYDROCODONE,COc1ccc2c3c1O[C@H]1C(OC(=O)c4ccccc4)=CC[C@@H]4[C@@H](C2)N(C)CC[C@@]341 -2330,2017.0,CHEMBL3137326,Small molecule,DUTETRABENAZINE,[2H]C([2H])([2H])Oc1cc2c(cc1OC([2H])([2H])[2H])C1CC(=O)C(CC(C)C)CN1CC2 -2331,2014.0,CHEMBL3137327,Small molecule,OMEGA-3-CARBOXYLIC ACIDS,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O.CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O.CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O -2332,2021.0,CHEMBL3137330,Small molecule,CABOTEGRAVIR SODIUM,C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N12.[Na+] -2333,2015.0,CHEMBL3137333,Small molecule,ISAVUCONAZONIUM SULFATE,CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1.O=S(=O)([O-])O -2334,2013.0,CHEMBL3137358,Small molecule,SIMEPREVIR SODIUM,COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)[N-]S(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.[Na+] -2335,1967.0,CHEMBL3140361,Small molecule,ETHAMBUTOL HYDROCHLORIDE,CC[C@@H](CO)NCCN[C@@H](CC)CO.Cl.Cl -2336,1982.0,CHEMBL3181832,Small molecule,METHICILLIN SODIUM,COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+] -2337,1997.0,CHEMBL3182733,Small molecule,PRAMIPEXOLE DIHYDROCHLORIDE,CCCN[C@H]1CCc2nc(N)sc2C1.Cl.Cl.O -2338,1988.0,CHEMBL3183075,Small molecule,NIZATIDINE,CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1 -2339,1992.0,CHEMBL3183184,Small molecule,OCTINOXATE,CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 -2340,1987.0,CHEMBL3183193,Small molecule,CEFMENOXIME HYDROCHLORIDE,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1.CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1.Cl -2341,2018.0,CHEMBL3183409,Small molecule,APALUTAMIDE,CNC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F -2342,1964.0,CHEMBL3183453,Small molecule,NOVOBIOCIN SODIUM,CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C.[Na+] -2343,1984.0,CHEMBL3183968,Small molecule,CEFTRIAXONE SODIUM,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1.O.O.O.[Na+].[Na+] -2344,1982.0,CHEMBL3184143,Small molecule,GUANADREL SULFATE,N=C(N)NCC1COC2(CCCCC2)O1.N=C(N)NCC1COC2(CCCCC2)O1.O=S(=O)(O)O -2345,1972.0,CHEMBL3184512,Small molecule,CLINDAMYCIN PHOSPHATE,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1 -2346,1946.0,CHEMBL3184791,Small molecule,STREPTOMYCIN SULFATE,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O.CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O -2347,1951.0,CHEMBL3184799,Small molecule,MEPHENTERMINE SULFATE,CNC(C)(C)Cc1ccccc1.CNC(C)(C)Cc1ccccc1.O=S(=O)(O)O -2348,1991.0,CHEMBL3184906,Small molecule,CEFPROZIL,CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1.O -2349,1967.0,CHEMBL3185958,Small molecule,CLOMIPHENE CITRATE,CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O -2350,1991.0,CHEMBL3186492,Small molecule,ONDANSETRON HYDROCHLORIDE,Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O.Cl.O.O -2351,1956.0,CHEMBL3186993,Small molecule,HYDROXYZINE HYDROCHLORIDE,Cl.Cl.OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 -2352,2009.0,CHEMBL3187365,Small molecule,ASENAPINE,CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1 -2353,2018.0,CHEMBL3187723,Small molecule,BINIMETINIB,Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)NOCCO)cc21 -2354,1983.0,CHEMBL3188034,Small molecule,TRIPROLIDINE HYDROCHLORIDE,Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1.Cl.O -2355,2020.0,CHEMBL3188267,Small molecule,CAPMATINIB,CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F -2356,1997.0,CHEMBL3188993,Small molecule,QUETIAPINE FUMARATE,O=C(O)/C=C/C(=O)O.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1 -2357,1998.0,CHEMBL3189072,Small molecule,TIROFIBAN HYDROCHLORIDE,CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O.Cl.O -2358,2017.0,CHEMBL3218576,Small molecule,COPANLISIB,COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21 -2359,2019.0,CHEMBL3233142,Small molecule,LUMATEPERONE TOSYLATE,CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12.Cc1ccc(S(=O)(=O)O)cc1 -2360,2020.0,CHEMBL3237547,Small molecule,CEDAZURIDINE,O=C1N[C@H](O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F -2361,1953.0,CHEMBL3244648,Small molecule,METHOTREXATE SODIUM,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1.[Na+].[Na+] -2362,2018.0,CHEMBL3286830,Small molecule,LORLATINIB,C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21 -2363,2019.0,CHEMBL3291398,Small molecule,LEFAMULIN,C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O -2364,2020.0,CHEMBL3301594,Small molecule,FOSTEMSAVIR,COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O -2365,2020.0,CHEMBL3301598,Small molecule,FOSTEMSAVIR TROMETHAMINE,COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O.NC(CO)(CO)CO -2366,2018.0,CHEMBL3301603,Small molecule,GILTERITINIB FUMARATE,CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1.CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1.O=C(O)/C=C/C(=O)O -2367,2019.0,CHEMBL3301605,Small molecule,RELEBACTAM,O.O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O -2368,2017.0,CHEMBL3301610,Small molecule,ABEMACICLIB,CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1 -2369,2018.0,CHEMBL3301611,Small molecule,AMIFAMPRIDINE PHOSPHATE,Nc1ccncc1N.O=P(O)(O)O -2370,2018.0,CHEMBL3301612,Small molecule,ENCORAFENIB,COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1 -2371,2018.0,CHEMBL3301622,Small molecule,GILTERITINIB,CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1 -2372,2019.0,CHEMBL3301627,Small molecule,TENAPANOR HYDROCHLORIDE,CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1.Cl.Cl -2373,1985.0,CHEMBL3301678,Small molecule,MONOCTANOIN,CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC.CCCCCCCC(=O)OCC(O)CO.CCCCCCCCCC(=O)OCC(O)CO.OCC(O)CO -2374,2009.0,CHEMBL3301680,Small molecule,TELAVANCIN HYDROCHLORIDE,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)c(CNCP(=O)(O)O)c(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O.Cl -2375,1991.0,CHEMBL3301800,Small molecule,CEFPROZIL,CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1 -2376,1985.0,CHEMBL3304484,Small molecule,MONOCTANOIN,CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC.CCCCCCCC(=O)OCC(O)CO.CCCCCCCCCC(=O)OCC(O)CO -2377,2019.0,CHEMBL3304485,Small molecule,TENAPANOR,CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1 -2378,2019.0,CHEMBL3306803,Small molecule,LUMATEPERONE,CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12 -2379,2022.0,CHEMBL3311228,Small molecule,OTESECONAZOLE,O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1 -2380,2017.0,CHEMBL3317857,Small molecule,VABORBACTAM,O=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cccs2)B(O)O1 -2381,2017.0,CHEMBL3348963,Small molecule,TELOTRISTAT ETIPRATE,CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1.O=C(O)CNC(=O)c1ccccc1 -2382,2015.0,CHEMBL3353410,Small molecule,OSIMERTINIB,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C -2383,2014.0,CHEMBL3391662,Small molecule,PARITAPREVIR,Cc1cnc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1 -2384,1986.0,CHEMBL3392049,Small molecule,PYRITHIONE ZINC,[O-]n1ccccc1=S.[O-]n1ccccc1=S.[Zn+2] -2385,2019.0,CHEMBL3400972,Small molecule,FLUORODOPA F 18,N[C@@H](Cc1cc(O)c(O)cc1[18F])C(=O)O -2386,2021.0,CHEMBL3402762,Small molecule,TEPOTINIB,CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1 -2387,2020.0,CHEMBL3414621,Small molecule,TAZEMETOSTAT,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 -2388,1960.0,CHEMBL3544906,Small molecule,BENZPHETAMINE HYDROCHLORIDE,C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1.Cl -2389,1977.0,CHEMBL3544908,Small molecule,AZATADINE MALEATE,CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O -2390,1980.0,CHEMBL3544909,Small molecule,CALCIFEDIOL,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12.O -2391,2018.0,CHEMBL3544914,Small molecule,TEZACAFTOR,CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO -2392,1960.0,CHEMBL3544971,Small molecule,DEXTROAMPHETAMINE SULFATE,C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.O=S(=O)(O)O -2393,2010.0,CHEMBL3544973,Small molecule,CEFTAROLINE FOSAMIL ACETATE,CC(=O)O.CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(NP(=O)(O)O)n1.O -2394,2009.0,CHEMBL3544974,Small molecule,ASENAPINE MALEATE,CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1.O=C(O)/C=C\C(=O)O -2395,2014.0,CHEMBL3544985,Small molecule,DASABUVIR SODIUM,COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[n-]c2=O)cc1C(C)(C)C.O.[Na+] -2396,2015.0,CHEMBL3544986,Small molecule,PERINDOPRIL ARGININE,CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC.N=C(N)NCCC[C@H](N)C(=O)O -2397,1982.0,CHEMBL3545057,Small molecule,ACETYLDIGITOXIN,CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O -2398,1967.0,CHEMBL3545058,Small molecule,DEXTROTHYROXINE SODIUM,N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-].O.[Na+] -2399,2007.0,CHEMBL3545059,Small molecule,ALISKIREN FUMARATE,COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.O=C(O)/C=C/C(=O)O -2400,1982.0,CHEMBL3545060,Small molecule,ERYTHROMYCIN GLUCEPTATE,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO -2401,2016.0,CHEMBL3545062,Small molecule,VELPATASVIR,COC[C@H]1C[C@@H](c2nc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c65)cc3-4)c[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1 -2402,2015.0,CHEMBL3545063,Small molecule,OSIMERTINIB MESYLATE,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.CS(=O)(=O)O -2403,2017.0,CHEMBL3545068,Small molecule,COPANLISIB HYDROCHLORIDE,COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21.Cl.Cl -2404,2017.0,CHEMBL3545110,Small molecule,RIBOCICLIB,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 -2405,2017.0,CHEMBL3545123,Small molecule,PIBRENTASVIR,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc([C@H]3CC[C@H](c4cc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]c5cc4F)N3c3cc(F)c(N4CCC(c5ccc(F)cc5)CC4)c(F)c3)c(F)cc2[nH]1)[C@@H](C)OC -2406,2004.0,CHEMBL3545181,Small molecule,TIOTROPIUM BROMIDE,C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12.O.[Br-] -2407,2019.0,CHEMBL3545185,Small molecule,SELINEXOR,O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1cnccn1 -2408,1996.0,CHEMBL3545252,Small molecule,DOCETAXEL,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.O.O.O -2409,2020.0,CHEMBL3545253,Small molecule,FLORTAUCIPIR F 18,[18F]c1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1 -2410,2019.0,CHEMBL3545309,Small molecule,LEFAMULIN ACETATE,C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.CC(=O)O -2411,2017.0,CHEMBL3545311,Small molecule,BRIGATINIB,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1 -2412,2020.0,CHEMBL3545313,Small molecule,BEMPEDOIC ACID,CC(C)(CCCCCC(O)CCCCCC(C)(C)C(=O)O)C(=O)O -2413,2017.0,CHEMBL3545363,Small molecule,GLECAPREVIR,CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O -2414,2020.0,CHEMBL3545367,Small molecule,LEMBOREXANT,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 -2415,2015.0,CHEMBL3545368,Small molecule,PANOBINOSTAT LACTATE,CC(O)C(=O)O.Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1 -2416,2019.0,CHEMBL3545376,Small molecule,ERDAFITINIB,COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 -2417,2015.0,CHEMBL3545432,Small molecule,IXAZOMIB CITRATE,CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)C(CC(=O)O)(CC(=O)O)O1 -2418,1960.0,CHEMBL3545985,Small molecule,BENZPHETAMINE,C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1 -2419,2020.0,CHEMBL3546271,Small molecule,FLORTAUCIPIR,Fc1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1 -2420,2019.0,CHEMBL3547132,Small molecule,FLUORODOPA,N[C@@H](Cc1cc(O)c(O)cc1F)C(=O)O -2421,2020.0,CHEMBL3590187,Small molecule,CLASCOTERONE,CCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C -2422,2019.0,CHEMBL3622821,Small molecule,UPADACITINIB,CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12 -2423,2022.0,CHEMBL3655081,Small molecule,ABROCITINIB,CCCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1 -2424,2022.0,CHEMBL3701238,Small molecule,FUTIBATINIB,C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1 -2425,1962.0,CHEMBL3707183,Small molecule,QUINIDINE SULFATE,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.O.O.O=S(=O)(O)O -2426,2018.0,CHEMBL3707243,Small molecule,GLYCOPYRRONIUM TOSYLATE,C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.Cc1ccc(S(=O)(=O)[O-])cc1.O -2427,2020.0,CHEMBL3707246,Small molecule,OZANIMOD HYDROCHLORIDE,CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N.Cl -2428,2020.0,CHEMBL3707247,Small molecule,OZANIMOD,CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N -2429,2017.0,CHEMBL3707248,Small molecule,VALBENAZINE TOSYLATE,COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1 -2430,2017.0,CHEMBL3707266,Small molecule,RIBOCICLIB SUCCINATE,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1.O=C(O)CCC(=O)O -2431,2020.0,CHEMBL3707290,Small molecule,SOMAPACITAN,C=C(CCCCCCCCCCCCCCCc1nnn[nH]1)NS(=O)(=O)CCCC(=O)NCCOCCOCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)CSC[C@H](N)C(=O)O)C(N)=O)C(=O)O)C(=O)O -2432,2019.0,CHEMBL3707313,Small molecule,TRIFAROTENE,CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)ccc1N1CCCC1 -2433,2015.0,CHEMBL3707320,Small molecule,ALECTINIB HYDROCHLORIDE,CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.Cl -2434,2015.0,CHEMBL3707330,Small molecule,ROLAPITANT HYDROCHLORIDE,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.O -2435,2015.0,CHEMBL3707331,Small molecule,ROLAPITANT,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 -2436,2017.0,CHEMBL3707348,Small molecule,ACALABRUTINIB,CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12 -2437,2017.0,CHEMBL3707372,Small molecule,VOXILAPREVIR,CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(C)C -2438,2018.0,CHEMBL3707377,Small molecule,SEGESTERONE ACETATE,C=C1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O -2439,2020.0,CHEMBL3707393,Small molecule,OSILODROSTAT PHOSPHATE,N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1.O=P(O)(O)O -2440,2019.0,CHEMBL3813873,Small molecule,PEXIDARTINIB,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 -2441,2018.0,CHEMBL3833319,Small molecule,REVEFENACIN,CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(N)=O)CC2)cc1 -2442,2016.0,CHEMBL3833368,Small molecule,RUCAPARIB CAMSYLATE,CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)C2.CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1 -2443,2018.0,CHEMBL3889654,Small molecule,LAROTRECTINIB,O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1 -2444,2021.0,CHEMBL3894860,Small molecule,TRILACICLIB,CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1 -2445,2019.0,CHEMBL3936761,Small molecule,ZANUBRUTINIB,C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1 -2446,2021.0,CHEMBL3948730,Small molecule,UMBRALISIB,CC(C)Oc1ccc(-c2nn([C@@H](C)c3oc4ccc(F)cc4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1F -2447,2006.0,CHEMBL3988900,Small molecule,ZINC OXIDE,[O-2].[Zn+2] -2448,1991.0,CHEMBL3989401,Small molecule,PAMIDRONATE DISODIUM,NCCC(O)(P(=O)([O-])O)P(=O)([O-])O.O.O.O.O.O.[Na+].[Na+] -2449,2014.0,CHEMBL3989402,Small molecule,PERAMIVIR,CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N.O.O.O -2450,1980.0,CHEMBL3989403,Small molecule,ZOMEPIRAC SODIUM,Cc1cc(CC(=O)[O-])n(C)c1C(=O)c1ccc(Cl)cc1.O.O.[Na+] -2451,1988.0,CHEMBL3989406,Small molecule,ENALAPRILAT,C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.O.O -2452,2012.0,CHEMBL3989408,Small molecule,IBUPROFEN SODIUM,CC(C)Cc1ccc(C(C)C(=O)[O-])cc1.O.O.[Na+] -2453,1985.0,CHEMBL3989410,Small molecule,INDOMETHACIN SODIUM,COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1.O.O.O.[Na+] -2454,1971.0,CHEMBL3989461,Small molecule,ROSE BENGAL SODIUM I 131,O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc([131I])c(=O)c(I)c-2oc2c(I)c([O-])c([131I])cc12.[Na+].[Na+] -2455,1961.0,CHEMBL3989478,Small molecule,THIETHYLPERAZINE MALEATE,CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O -2456,1982.0,CHEMBL3989507,Small molecule,EDETATE DISODIUM,O.O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O.[Na+].[Na+] -2457,1967.0,CHEMBL3989509,Small molecule,PENTAZOCINE LACTATE,CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C.CC(O)C(=O)O -2458,1969.0,CHEMBL3989510,Small molecule,PENTAZOCINE HYDROCHLORIDE,CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C.Cl -2459,1994.0,CHEMBL3989511,Small molecule,IOBENGUANE SULFATE I 131,N=C(N)NCc1cccc([131I])c1.N=C(N)NCc1cccc([131I])c1.O=S(=O)(O)O -2460,1996.0,CHEMBL3989514,Small molecule,IRINOTECAN HYDROCHLORIDE,CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.Cl.O.O.O -2461,1952.0,CHEMBL3989515,Small molecule,PENICILLIN G BENZATHINE,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.O.O.O.O.c1ccc(CNCCNCc2ccccc2)cc1 -2462,2018.0,CHEMBL3989516,Small molecule,FOSTAMATINIB DISODIUM,COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)([O-])[O-])C(=O)C(C)(C)O4)n2)cc(OC)c1OC.O.O.O.O.O.O.[Na+].[Na+] -2463,2011.0,CHEMBL3989517,Small molecule,IOFLUPANE I 123,COC(=O)[C@H]1[C@@H](c2ccc([123I])cc2)C[C@@H]2CC[C@H]1N2CCCF -2464,1965.0,CHEMBL3989519,Small molecule,DOXAPRAM HYDROCHLORIDE,CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O.Cl.O -2465,1939.0,CHEMBL3989520,Small molecule,HISTAMINE PHOSPHATE,NCCc1c[nH]cn1.O=P(O)(O)O.O=P(O)(O)O -2466,1956.0,CHEMBL3989521,Small molecule,ISOPROTERENOL SULFATE,CC(C)NCC(O)c1ccc(O)c(O)c1.CC(C)NCC(O)c1ccc(O)c(O)c1.O.O.O=S(=O)(O)O -2467,1953.0,CHEMBL3989522,Small molecule,EDETATE CALCIUM DISODIUM,O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+].[Na+] -2468,2008.0,CHEMBL3989523,Small molecule,IOBENGUANE SULFATE I 123,N=C(N)NCc1cccc([123I])c1.N=C(N)NCc1cccc([123I])c1.O=S(=O)(O)O -2469,1988.0,CHEMBL3989529,Small molecule,ETHANOLAMINE OLEATE,CCCCCCCC/C=C\CCCCCCCC(=O)O.NCCO -2470,1964.0,CHEMBL3989551,Small molecule,LINCOMYCIN HYDROCHLORIDE,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1.Cl.O -2471,1957.0,CHEMBL3989555,Small molecule,MECLIZINE HYDROCHLORIDE,Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1.Cl.Cl.O -2472,1990.0,CHEMBL3989556,Small molecule,REMOXIPRIDE HYDROCHLORIDE,CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC.Cl.O -2473,1962.0,CHEMBL3989558,Small molecule,METHYSERGIDE MALEATE,CCC(CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O -2474,2000.0,CHEMBL3989559,Small molecule,PANTOPRAZOLE SODIUM,COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[n-]2)c1OC.O.[Na+] -2475,1987.0,CHEMBL3989562,Small molecule,TERAZOSIN HYDROCHLORIDE,COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC.Cl.O.O -2476,1975.0,CHEMBL3989564,Small molecule,TOBRAMYCIN SULFATE,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O.NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O -2477,1989.0,CHEMBL3989566,Small molecule,METOPROLOL FUMARATE,COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)/C=C/C(=O)O -2478,1971.0,CHEMBL3989567,Small molecule,OXACILLIN SODIUM,Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+] -2479,1982.0,CHEMBL3989568,Small molecule,OXYTETRACYCLINE CALCIUM,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.[Ca+2] -2480,2003.0,CHEMBL3989569,Small molecule,IBANDRONATE SODIUM,CCCCCN(C)CCC(O)(P(=O)([O-])O)P(=O)(O)O.O.[Na+] -2481,1971.0,CHEMBL3989571,Small molecule,SPECTINOMYCIN HYDROCHLORIDE,CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O.Cl.Cl.O.O.O.O.O -2482,1960.0,CHEMBL3989676,Small molecule,OXYPHENBUTAZONE,CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O.O -2483,1943.0,CHEMBL3989677,Small molecule,HYDROCODONE BITARTRATE,COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314.O.O.O=C(O)C(O)C(O)C(=O)O -2484,1954.0,CHEMBL3989678,Small molecule,PIPERAZINE CITRATE,C1CNCCN1.C1CNCCN1.C1CNCCN1.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O -2485,2008.0,CHEMBL3989691,Small molecule,ELTROMBOPAG OLAMINE,CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O.NCCO.NCCO -2486,2005.0,CHEMBL3989693,Small molecule,LEVALBUTEROL TARTRATE,CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1.CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1.O=C(O)C(O)C(O)C(=O)O -2487,2009.0,CHEMBL3989694,Small molecule,OLANZAPINE PAMOATE,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1.O.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O -2488,2008.0,CHEMBL3989695,Small molecule,REGADENOSON,CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1.O -2489,1985.0,CHEMBL3989697,Small molecule,RIBOFLAVIN 5'-PHOSPHATE SODIUM,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O)c2cc1C.O.O.[Na+] -2490,1961.0,CHEMBL3989698,Small molecule,TRANYLCYPROMINE SULFATE,N[C@@H]1C[C@H]1c1ccccc1.N[C@H]1C[C@@H]1c1ccccc1.O=S(=O)(O)O -2491,1995.0,CHEMBL3989715,Small molecule,MUPIROCIN CALCIUM,C/C(=C\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.C/C(=C\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.O.O.[Ca+2] -2492,1971.0,CHEMBL3989716,Small molecule,PROPOXYPHENE NAPSYLATE,CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C.O.O=S(=O)(O)c1ccc2ccccc2c1 -2493,1970.0,CHEMBL3989724,Small molecule,FLURAZEPAM HYDROCHLORIDE,CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21.Cl.Cl -2494,1993.0,CHEMBL3989725,Small molecule,LODOXAMIDE TROMETHAMINE,N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1.NC(CO)(CO)CO.NC(CO)(CO)CO -2495,1967.0,CHEMBL3989740,Small molecule,DOXYCYCLINE HYCLATE,CCO.C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.Cl.Cl.O -2496,1986.0,CHEMBL3989754,Small molecule,FLURBIPROFEN SODIUM,CC(C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1.O.O.[Na+] -2497,1997.0,CHEMBL3989756,Small molecule,TALC,O.O=[Mg].O=[Mg].O=[Mg].O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O -2498,1991.0,CHEMBL3989768,Small molecule,LEVORPHANOL TARTRATE,CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.O.O.O=C(O)C(O)C(O)C(=O)O -2499,1985.0,CHEMBL3989777,Small molecule,TRIENTINE HYDROCHLORIDE,Cl.Cl.NCCNCCNCCN -2500,2001.0,CHEMBL3989798,Small molecule,FORMOTEROL FUMARATE,COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1.COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1.O.O.O=C(O)/C=C/C(=O)O -2501,1992.0,CHEMBL3989820,Small molecule,ZOLPIDEM TARTRATE,Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.O=C(O)C(O)C(O)C(=O)O -2502,1945.0,CHEMBL3989821,Small molecule,TUBOCURARINE CHLORIDE,COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C.Cl.O.O.O.O.O.[Cl-] -2503,1985.0,CHEMBL3989822,Small molecule,POTASSIUM CITRATE,O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[K+].[K+].[K+] -2504,1970.0,CHEMBL3989824,Small molecule,THIOTHIXENE HYDROCHLORIDE,CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1.Cl.Cl.O.O -2505,1950.0,CHEMBL3989826,Small molecule,OXYCODONE TEREPHTHALATE,COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.O=C(O)c1ccc(C(=O)O)cc1 -2506,1983.0,CHEMBL3989829,Small molecule,NETILMICIN SULFATE,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O.CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O -2507,1997.0,CHEMBL3989830,Small molecule,SIBUTRAMINE HYDROCHLORIDE,CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1.Cl.O -2508,2002.0,CHEMBL3989833,Small molecule,ZIPRASIDONE MESYLATE,CS(=O)(=O)O.O.O.O.O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1 -2509,1961.0,CHEMBL3989843,Small molecule,TRANYLCYPROMINE,N[C@@H]1C[C@H]1c1ccccc1.N[C@H]1C[C@@H]1c1ccccc1 -2510,1996.0,CHEMBL3989844,Small molecule,DEXTROAMPHETAMINE SACCHARATE,C[C@H](N)Cc1ccccc1.O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O -2511,1973.0,CHEMBL3989845,Small molecule,IMIPRAMINE PAMOATE,CN(C)CCCN1c2ccccc2CCc2ccccc21.CN(C)CCCN1c2ccccc2CCc2ccccc21.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O -2512,2006.0,CHEMBL3989850,Small molecule,ECAMSULE,CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2=Cc1ccc(C=C2C(=O)C3(CS(=O)(=O)O)CCC2C3(C)C)cc1 -2513,1963.0,CHEMBL3989855,Small molecule,PSEUDOEPHEDRINE SULFATE,CN[C@@H](C)[C@@H](O)c1ccccc1.CN[C@@H](C)[C@@H](O)c1ccccc1.O=S(=O)(O)O -2514,1984.0,CHEMBL3989856,Small molecule,SODIUM SULFATE,O.O.O.O.O.O.O.O.O.O.O=S(=O)([O-])[O-].[Na+].[Na+] -2515,1981.0,CHEMBL3989857,Small molecule,MAGNESIUM SULFATE,O.O.O.O.O.O.O.O=S(=O)([O-])[O-].[Mg+2] -2516,2001.0,CHEMBL3989859,Small molecule,TOCOPHEROL ACETATE,CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2 -2517,2013.0,CHEMBL3989861,Small molecule,DESVENLAFAXINE FUMARATE,CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.O.O=C(O)/C=C/C(=O)O -2518,2018.0,CHEMBL3989866,Small molecule,BICTEGRAVIR,O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2 -2519,2018.0,CHEMBL3989867,Small molecule,BICTEGRAVIR SODIUM,O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c([O-])c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2.[Na+] -2520,2020.0,CHEMBL3989868,Small molecule,TUCATINIB,Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1 -2521,2021.0,CHEMBL3989869,Small molecule,UMBRALISIB TOSYLATE,CC(C)Oc1ccc(-c2nn([C@@H](C)c3oc4ccc(F)cc4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1F.Cc1ccc(S(=O)(=O)O)cc1 -2522,2021.0,CHEMBL3989871,Small molecule,AVACOPAN,Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F -2523,1982.0,CHEMBL3989885,Small molecule,TRIMEPRAZINE TARTRATE,CC(CN(C)C)CN1c2ccccc2Sc2ccccc21.CC(CN(C)C)CN1c2ccccc2Sc2ccccc21.O=C(O)C(O)C(O)C(=O)O -2524,1994.0,CHEMBL3989887,Small molecule,TACROLIMUS,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC.O -2525,2017.0,CHEMBL3989908,Small molecule,ENASIDENIB,CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1 -2526,2018.0,CHEMBL3989917,Small molecule,FOSNETUPITANT,Cc1ccccc1-c1cc(N2CC[N+](C)(COP(=O)([O-])O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 -2527,2018.0,CHEMBL3989919,Small molecule,FOSNETUPITANT CHLORIDE HYDROCHLORIDE,Cc1ccccc1-c1cc(N2CC[N+](C)(COP(=O)(O)O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.[Cl-] -2528,2017.0,CHEMBL3989920,Small molecule,PITAVASTATIN SODIUM,O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Na+] -2529,2017.0,CHEMBL3989921,Small molecule,NERATINIB MALEATE,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C.O=C(O)/C=C\C(=O)O -2530,2017.0,CHEMBL3989922,Small molecule,NIRAPARIB TOSYLATE,Cc1ccc(S(=O)(=O)O)cc1.NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12.O -2531,2017.0,CHEMBL3989923,Small molecule,PITAVASTATIN MAGNESIUM,O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Mg+2] -2532,2017.0,CHEMBL3989931,Small molecule,ENASIDENIB MESYLATE,CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1.CS(=O)(=O)O -2533,2020.0,CHEMBL3989937,Small molecule,CAPMATINIB HYDROCHLORIDE,CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F.Cl.Cl.O -2534,2018.0,CHEMBL3989939,Small molecule,LAROTRECTINIB SULFATE,O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1.O=S(=O)(O)O -2535,2019.0,CHEMBL3989944,Small molecule,DIROXIMEL FUMARATE,COC(=O)/C=C/C(=O)OCCN1C(=O)CCC1=O -2536,2020.0,CHEMBL3989949,Small molecule,CENOBAMATE,NC(=O)O[C@@H](Cn1ncnn1)c1ccccc1Cl -2537,2018.0,CHEMBL3989958,Small molecule,IVOSIDENIB,N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1 -2538,2022.0,CHEMBL3989962,Small molecule,PEMETREXED TROMETHAMINE,NC(CO)(CO)CO.NC(CO)(CO)CO.Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1.O.O -2539,2019.0,CHEMBL3989973,Small molecule,PEXIDARTINIB HYDROCHLORIDE,Cl.FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 -2540,2019.0,CHEMBL3989974,Small molecule,CEFIDEROCOL,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O -2541,2017.0,CHEMBL3990047,Small molecule,OZENOXACIN,CNc1ncc(-c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C)cc1C -2542,1997.0,CHEMBL3990276,Small molecule,TALC,O=[Mg].O=[Mg].O=[Mg].O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O -2543,1954.0,CHEMBL3990694,Small molecule,PIPERAZINE CITRATE,C1CNCCN1.C1CNCCN1.C1CNCCN1.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O -2544,2021.0,CHEMBL3991065,Small molecule,ATOGEPANT,C[C@@H]1[C@H](c2c(F)ccc(F)c2F)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F -2545,2020.0,CHEMBL4065616,Small molecule,REMDESIVIR,CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1 -2546,2021.0,CHEMBL4066936,Small molecule,VERICIGUAT,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N -2547,2019.0,CHEMBL4101807,Small molecule,VOXELOTOR,CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O -2548,2019.0,CHEMBL4164059,Small molecule,PITOLISANT HYDROCHLORIDE,Cl.Clc1ccc(CCCOCCCN2CCCCC2)cc1 -2549,2019.0,CHEMBL4173394,Small molecule,BRILLIANT BLUE G,CCOc1ccc(Nc2ccc(/C(=C3/C=C/C(=[N+](/CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)[O-])c4)cc3C)cc2)cc1.[Na+] -2550,2020.0,CHEMBL4204794,Small molecule,AVAPRITINIB,Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1 -2551,2021.0,CHEMBL4208229,Small molecule,ASCIMINIB,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cc[nH]n2)c1 -2552,1981.0,CHEMBL4208954,Small molecule,AMIKACIN SULFATE,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O.O=S(=O)(O)O.O=S(=O)(O)O -2553,2020.0,CHEMBL4216467,Small molecule,RIPRETINIB,CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(NC)cc21 -2554,2009.0,CHEMBL4297064,Small molecule,MILNACIPRAN HYDROCHLORIDE,CCN(CC)C(=O)C1(c2ccccc2)CC1CN.Cl -2555,2011.0,CHEMBL4297065,Small molecule,SPINOSAD,CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C(C)[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1.CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@H]4C=C[C@H]3C2CC(=O)O1 -2556,2014.0,CHEMBL4297066,Small molecule,ELIGLUSTAT TARTRATE,CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2.CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2.O=C(O)C(O)C(O)C(=O)O -2557,1976.0,CHEMBL4297067,Small molecule,FLUORESCEIN,O=C1C=CC2C(=C1)Oc1cc(O)ccc1C21OC(=O)c2ccccc21 -2558,1976.0,CHEMBL4297088,Small molecule,CHLORHEXIDINE GLUCONATE,N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO -2559,2009.0,CHEMBL4297091,Small molecule,CODEINE SULFATE,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.O.O.O.O=S(=O)(O)O -2560,2001.0,CHEMBL4297142,Small molecule,CASPOFUNGIN ACETATE,CC(=O)O.CC(=O)O.CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O -2561,1967.0,CHEMBL4297147,Small molecule,HALOPERIDOL LACTATE,CC(O)C(=O)O.O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 -2562,1949.0,CHEMBL4297165,Small molecule,CHLOROQUINE HYDROCHLORIDE,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.Cl.Cl -2563,2019.0,CHEMBL4297185,Small molecule,DAROLUTAMIDE,CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1 -2564,2019.0,CHEMBL4297211,Small molecule,CEFIDEROCOL SULFATE TOSYLATE,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O.CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O.CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O.O=S(=O)([O-])[O-] -2565,2019.0,CHEMBL4297212,Small molecule,SOLRIAMFETOL HYDROCHLORIDE,Cl.NC(=O)OC[C@H](N)Cc1ccccc1 -2566,2019.0,CHEMBL4297216,Small molecule,FEDRATINIB HYDROCHLORIDE,Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cl.Cl.O -2567,2021.0,CHEMBL4297220,Small molecule,ASCIMINIB HYDROCHLORIDE,Cl.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cc[nH]n2)c1 -2568,2022.0,CHEMBL4297223,Small molecule,MITAPIVAT SULFATE,O.O.O.O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1.O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1.O=S(=O)(O)O -2569,2021.0,CHEMBL4297334,Small molecule,PIFLUFOLASTAT F18,O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc([18F])nc1)C(=O)O)C(=O)O -2570,2021.0,CHEMBL4297403,Small molecule,MELPHALAN FLUFENAMIDE HYDROCHLORIDE,CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1.Cl -2571,2021.0,CHEMBL4297412,Small molecule,PAFOLACIANINE,CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)[O-])cc3)/C(=C/C=C3\N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.[H+].[H+].[H+].[H+] -2572,2018.0,CHEMBL4297503,Small molecule,BALOXAVIR MARBOXIL,COC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O -2573,2021.0,CHEMBL4297513,Small molecule,IBREXAFUNGERP,CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)(C)C)[C@H](n4ncnc4-c4ccncc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O -2574,2020.0,CHEMBL4297516,Small molecule,LURBINECTEDIN,COc1ccc2[nH]c3c(c2c1)CCN[C@]31CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4 -2575,2022.0,CHEMBL4297517,Small molecule,MAVACAMTEN,CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O -2576,2020.0,CHEMBL4297522,Small molecule,PEMIGATINIB,CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21 -2577,2020.0,CHEMBL4297526,Small molecule,REMIMAZOLAM,COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21 -2578,2020.0,CHEMBL4297528,Small molecule,RISDIPLAM,Cc1cn2nc(-c3cc(=O)n4cc(N5CCNC6(CC6)C5)ccc4n3)cc(C)c2n1 -2579,2018.0,CHEMBL4297534,Small molecule,GLASDEGIB MALEATE,CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1.O=C(O)/C=C\C(=O)O -2580,2020.0,CHEMBL4297585,Small molecule,TRIHEPTANOIN,CCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCC -2581,2021.0,CHEMBL4297588,Small molecule,ODEVIXIBAT,CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](CC)C(=O)O)c3ccc(O)cc3)cc2S(=O)(=O)N1 -2582,2022.0,CHEMBL4297590,Small molecule,DARIDOREXANT,COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1 -2583,2019.0,CHEMBL4297620,Small molecule,SOLRIAMFETOL,NC(=O)OC[C@H](N)Cc1ccccc1 -2584,2022.0,CHEMBL4297666,Small molecule,OMIDENEPAG ISOPROPYL,CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1 -2585,2019.0,CHEMBL4298128,Small molecule,ELEXACAFTOR,Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1N1C[C@@H](C)CC1(C)C -2586,2021.0,CHEMBL4298139,Small molecule,SERDEXMETHYLPHENIDATE CHLORIDE,COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1C(=O)OC[n+]1cccc(C(=O)N[C@@H](CO)C(=O)O)c1.[Cl-] -2587,2019.0,CHEMBL4298150,Small molecule,SIPONIMOD FUMARATE,CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1.CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1.O=C(O)/C=C/C(=O)O -2588,2021.0,CHEMBL4298168,Small molecule,IBREXAFUNGERP CITRATE,CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)(C)C)[C@H](n4ncnc4-c4ccncc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O -2589,2021.0,CHEMBL4299851,Small molecule,PIFLUFOLASTAT,O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(F)nc1)C(=O)O)C(=O)O -2590,2022.0,CHEMBL4299940,Small molecule,MITAPIVAT,O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1 -2591,2021.0,CHEMBL4301162,Small molecule,SERDEXMETHYLPHENIDATE,COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1C(=O)OC[n+]1cccc(C(=O)N[C@@H](CO)C(=O)O)c1 -2592,2019.0,CHEMBL4301898,Small molecule,E133,CCOc1ccc(Nc2ccc(/C(=C3/C=C/C(=[N+](/CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)O)c4)cc3C)cc2)cc1 -2593,2021.0,CHEMBL4303060,Small molecule,MELPHALAN FLUFENAMIDE,CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1 -2594,1998.0,CHEMBL4303288,Small molecule,ABACAVIR SULFATE,Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1.Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1.O=S(=O)(O)O -2595,2022.0,CHEMBL4435170,Small molecule,DEUCRAVACITINIB,[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC -2596,2021.0,CHEMBL4535757,Small molecule,SOTORASIB,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 -2597,2020.0,CHEMBL4559134,Small molecule,SELPERCATINIB,COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1 -2598,2020.0,CHEMBL4582651,Small molecule,PRALSETINIB,CO[C@]1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CC[C@H](c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1 -2599,2021.0,CHEMBL4585668,Small molecule,BELZUTIFAN,CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@H](F)[C@@H]2F -2600,2011.0,CHEMBL4594217,Small molecule,CANAGLIFLOZIN,Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1.O -2601,2017.0,CHEMBL4594250,Small molecule,NETARSUDIL,Cc1ccc(C(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1 -2602,2017.0,CHEMBL4594251,Small molecule,NETARSUDIL DIMESYLATE,CS(=O)(=O)O.CS(=O)(=O)O.Cc1ccc(C(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1 -2603,2020.0,CHEMBL4594260,Small molecule,TAZEMETOSTAT HYDROBROMIDE,Br.CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 -2604,2020.0,CHEMBL4594261,Small molecule,FLUOROESTRADIOL F-18,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H]([18F])[C@@H]2O -2605,2019.0,CHEMBL4594262,Small molecule,AMLODIPINE BENZOATE,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=C(O)c1ccccc1 -2606,2020.0,CHEMBL4594271,Small molecule,BEROTRALSTAT,N#Cc1cccc(C(NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1 -2607,2020.0,CHEMBL4594272,Small molecule,BEROTRALSTAT HYDROCHLORIDE,Cl.Cl.N#Cc1cccc(C(NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1 -2608,2019.0,CHEMBL4594288,Small molecule,LEVAMLODIPINE MALEATE,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl.O=C(O)/C=C\C(=O)O -2609,2021.0,CHEMBL4594292,Small molecule,TEPOTINIB HYDROCHLORIDE,CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1.Cl.O -2610,2022.0,CHEMBL4594293,Small molecule,ACALABRUTINIB MALEATE,CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\C(=O)O -2611,2021.0,CHEMBL4594300,Small molecule,FOSDENOPTERIN HYDROBROMIDE,Br.Nc1nc(=O)c2c([nH]1)N[C@@H]1O[C@@H]3COP(=O)(O)O[C@@H]3C(O)(O)[C@@H]1N2.O.O -2612,2020.0,CHEMBL4594301,Small molecule,REMIMAZOLAM BESYLATE,COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21.O=S(=O)(O)c1ccccc1 -2613,2021.0,CHEMBL4594383,Small molecule,PAFOLACIANINE SODIUM,CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)[O-])cc3)/C(=C/C=C3\N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+].[Na+].[Na+] -2614,2020.0,CHEMBL4594393,Small molecule,CALCIUM OXYBATE,O=C([O-])CCCO.O=C([O-])CCCO.[Ca+2] -2615,2020.0,CHEMBL4594394,Small molecule,MAGNESIUM OXYBATE,O=C([O-])CCCO.O=C([O-])CCCO.[Mg+2] -2616,2020.0,CHEMBL4594395,Small molecule,POTASSIUM OXYBATE,O=C([O-])CCCO.[K+] -2617,2022.0,CHEMBL4596392,Small molecule,DEUCRAVACITINIB,CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC -2618,2022.0,CHEMBL4650216,Small molecule,DARIDOREXANT HYDROCHLORIDE,COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl -2619,2021.0,CHEMBL4650272,Small molecule,TRILACICLIB DIHYDROCHLORIDE,CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1.Cl.Cl -2620,2021.0,CHEMBL4650319,Small molecule,MOBOCERTINIB,C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C -2621,2021.0,CHEMBL4802130,Small molecule,BELUMOSUDIL MESYLATE,CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1.CS(=O)(=O)O -2622,2021.0,CHEMBL4802239,Small molecule,MOBOCERTINIB SUCCINATE,C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.O=C(O)CCC(=O)O -2623,2015.0,CHEMBL5095048,Small molecule,AMPHETAMINE ASPARTATE/DEXTROAMPHETAMINE SULFATE,CC(N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.NC(CC(=O)O)C(=O)O.O=S(=O)(O)O -2624,2022.0,CHEMBL5095049,Small molecule,PACRITINIB CITRATE,C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O -2625,2021.0,CHEMBL5095050,Small molecule,FINGOLIMOD LAURYL SULFATE,CCCCCCCCCCCCOS(=O)(=O)O.CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1 -2626,2022.0,CHEMBL5095051,Small molecule,VENLAFAXINE BESYLATE,COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1ccccc1 -2627,2015.0,CHEMBL5095505,Small molecule,AMPHETAMINE/DEXTROAMPHETAMINE,CC(N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1ccccc1 +first_approval,molecule_chembl_id,molecule_type,pref_name,smiles +1976.0,CHEMBL2,Small molecule,PRAZOSIN,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC +1984.0,CHEMBL3,Small molecule,NICOTINE,CN1CCC[C@H]1c1cccnc1 +1990.0,CHEMBL4,Small molecule,OFLOXACIN,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +1964.0,CHEMBL5,Small molecule,NALIDIXIC ACID,CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21 +1965.0,CHEMBL6,Small molecule,INDOMETHACIN,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 +1986.0,CHEMBL403,Small molecule,SULBACTAM,CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O +1993.0,CHEMBL404,Small molecule,TAZOBACTAM,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O +1987.0,CHEMBL8,Small molecule,CIPROFLOXACIN,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O +1986.0,CHEMBL9,Small molecule,NORFLOXACIN,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 +1955.0,CHEMBL405,Small molecule,AMPHETAMINE,CC(N)Cc1ccccc1 +1986.0,CHEMBL6622,Small molecule,ISOSORBIDE DINITRATE,O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-] +1959.0,CHEMBL11,Small molecule,IMIPRAMINE,CN(C)CCCN1c2ccccc2CCc2ccccc21 +1983.0,CHEMBL406,Small molecule,INDAPAMIDE,CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 +1991.0,CHEMBL407,Small molecule,FLUMAZENIL,CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2 +1997.0,CHEMBL408,Small molecule,TROGLITAZONE,Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2 +1995.0,CHEMBL409,Small molecule,BICALUTAMIDE,CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 +1963.0,CHEMBL12,Small molecule,DIAZEPAM,CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21 +1978.0,CHEMBL13,Small molecule,METOPROLOL,COCCc1ccc(OCC(O)CNC(C)C)cc1 +1973.0,CHEMBL411,Small molecule,DIETHYLSTILBESTROL,CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1 +1956.0,CHEMBL267936,Small molecule,MECAMYLAMINE,CNC1(C)C2CCC(C2)C1(C)C +1972.0,CHEMBL14,Small molecule,CARBACHOL,C[N+](C)(C)CCOC(N)=O.[Cl-] +1953.0,CHEMBL16,Small molecule,PHENYTOIN,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1 +1999.0,CHEMBL413,Small molecule,SIROLIMUS,CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C +1994.0,CHEMBL269732,Small molecule,TACROLIMUS,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +1989.0,CHEMBL415,Small molecule,CLOMIPRAMINE,CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21 +1954.0,CHEMBL416,Small molecule,METHOXSALEN,COc1c2occc2cc2ccc(=O)oc12 +1958.0,CHEMBL17,Small molecule,DICHLORPHENAMIDE,NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 +1982.0,CHEMBL18,Small molecule,ETHOXZOLAMIDE,CCOc1ccc2nc(S(N)(=O)=O)sc2c1 +1999.0,CHEMBL417,Small molecule,EPIRUBICIN,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 +1959.0,CHEMBL19,Small molecule,METHAZOLAMIDE,CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C +1953.0,CHEMBL20,Small molecule,ACETAZOLAMIDE,CC(=O)Nc1nnc(S(N)(=O)=O)s1 +1969.0,CHEMBL419,Small molecule,MAFENIDE,NCc1ccc(S(N)(=O)=O)cc1 +1985.0,CHEMBL21,Small molecule,SULFANILAMIDE,Nc1ccc(S(N)(=O)=O)cc1 +1982.0,CHEMBL420,Small molecule,GUANABENZ,N=C(N)N/N=C/c1c(Cl)cccc1Cl +1973.0,CHEMBL22,Small molecule,TRIMETHOPRIM,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC +1981.0,CHEMBL6966,Small molecule,VERAPAMIL,COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC +1950.0,CHEMBL421,Small molecule,SULFASALAZINE,O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O +1982.0,CHEMBL23,Small molecule,DILTIAZEM,COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 +1981.0,CHEMBL24,Small molecule,ATENOLOL,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 +1950.0,CHEMBL25,Small molecule,ASPIRIN,CC(=O)Oc1ccccc1C(=O)O +1959.0,CHEMBL422,Small molecule,TRIFLUOPERAZINE,CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 +1985.0,CHEMBL423,Small molecule,BETAXOLOL,CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1 +1990.0,CHEMBL425,Small molecule,OLSALAZINE,O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1O +1967.0,CHEMBL27,Small molecule,PROPRANOLOL,CC(C)NCC(O)COc1cccc2ccccc12 +1949.0,CHEMBL427,Small molecule,MECHLORETHAMINE,CN(CCCl)CCCl +1947.0,CHEMBL29,Small molecule,BENZYLPENICILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O +1977.0,CHEMBL30,Small molecule,CIMETIDINE,CN/C(=N\CCSCc1nc[nH]c1C)NC#N +1999.0,CHEMBL31,Small molecule,GATIFLOXACIN,COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 +1984.0,CHEMBL429,Small molecule,LABETALOL,CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1 +1999.0,CHEMBL32,Small molecule,MOXIFLOXACIN,COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 +1996.0,CHEMBL33,Small molecule,LEVOFLOXACIN,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +2003.0,CHEMBL430,Small molecule,GEMIFLOXACIN,CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN +1994.0,CHEMBL431,Small molecule,SPIRAPRIL,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2 +1996.0,CHEMBL433,Small molecule,VALPROATE SODIUM,CCCC(CCC)C(=O)[O-].[Na+] +1956.0,CHEMBL434,Small molecule,ISOPROTERENOL,CC(C)NCC(O)c1ccc(O)c(O)c1 +1959.0,CHEMBL435,Small molecule,HYDROCHLOROTHIAZIDE,NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O +1966.0,CHEMBL35,Small molecule,FUROSEMIDE,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl +1953.0,CHEMBL36,Small molecule,PYRIMETHAMINE,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 +1945.0,CHEMBL437,Small molecule,SULFATHIAZOLE,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +1982.0,CHEMBL438,Small molecule,SULFAMERAZINE,Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1 +1941.0,CHEMBL439,Small molecule,SULFADIAZINE,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 +1982.0,CHEMBL440,Small molecule,THIAMYLAL,C=CCC1(C(C)CCC)C(=O)NC(=S)NC1=O +1982.0,CHEMBL441,Small molecule,THIOPENTAL,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O +1948.0,CHEMBL442,Small molecule,ERGOTAMINE,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21 +1971.0,CHEMBL38,Small molecule,TRETINOIN,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1 +1960.0,CHEMBL7413,Small molecule,METHOHEXITAL,C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O +1987.0,CHEMBL41,Small molecule,FLUOXETINE,CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1 +1973.0,CHEMBL443,Small molecule,SULFAMETHOXAZOLE,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1 +1989.0,CHEMBL42,Small molecule,CLOZAPINE,CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1 +1964.0,CHEMBL445,Small molecule,NORTRIPTYLINE,CNCCC=C1c2ccccc2CCc2ccccc21 +1949.0,CHEMBL446,Small molecule,SULFAMETHAZINE,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1 +1950.0,CHEMBL447,Small molecule,SECOBARBITAL,C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O +1973.0,CHEMBL448,Small molecule,PENTOBARBITAL,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O +1939.0,CHEMBL449,Small molecule,BUTABARBITAL,CCC(C)C1(CC)C(=O)NC(=O)NC1=O +1982.0,CHEMBL450,Small molecule,METHARBITAL,CCC1(CC)C(=O)NC(=O)N(C)C1=O +1960.0,CHEMBL451,Small molecule,CHLORDIAZEPOXIDE,CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1 +1975.0,CHEMBL452,Small molecule,CLONAZEPAM,O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1 +1971.0,CHEMBL453,Small molecule,SULFISOXAZOLE,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C +1983.0,CHEMBL454,Small molecule,BUTALBITAL,C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O +1945.0,CHEMBL455,Small molecule,SULFACETAMIDE,CC(=O)NS(=O)(=O)c1ccc(N)cc1 +1967.0,CHEMBL456,Small molecule,ETHACRYNIC ACID,C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl +1979.0,CHEMBL267744,Small molecule,TICRYNAFEN,O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl +1981.0,CHEMBL457,Small molecule,GEMFIBROZIL,Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1 +1991.0,CHEMBL46,Small molecule,ONDANSETRON,Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O +1986.0,CHEMBL49,Small molecule,BUSPIRONE,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1 +1962.0,CHEMBL459,Small molecule,METHYLDOPA,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O +1974.0,CHEMBL460,Small molecule,MOLINDONE,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2 +2004.0,CHEMBL53,Small molecule,APOMORPHINE,CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3 +1967.0,CHEMBL54,Small molecule,HALOPERIDOL,O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 +1984.0,CHEMBL55,Small molecule,PENTAMIDINE,N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1 +1986.0,CHEMBL464,Small molecule,ETRETINATE,CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C +1996.0,CHEMBL57,Small molecule,NEVIRAPINE,Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1 +1985.0,CHEMBL465,Small molecule,DRONABINOL,CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 +1987.0,CHEMBL58,Small molecule,MITOXANTRONE,O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21 +1967.0,CHEMBL467,Small molecule,HYDROXYUREA,NC(=O)NO +1990.0,CHEMBL61,Small molecule,PODOFILOX,COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC +1952.0,CHEMBL64,Small molecule,ISONIAZID,NNC(=O)c1ccncc1 +1998.0,CHEMBL468,Small molecule,THALIDOMIDE,O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1 +1989.0,CHEMBL469,Small molecule,KETOROLAC,O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O +1992.0,CHEMBL471,Small molecule,SOTALOL,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 +1984.0,CHEMBL472,Small molecule,GLYBURIDE,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1 +1999.0,CHEMBL473,Small molecule,DOFETILIDE,CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 +1975.0,CHEMBL476,Small molecule,DACARBAZINE,CN(C)/N=N/c1[nH]cnc1C(N)=O +1989.0,CHEMBL477,Small molecule,ADENOSINE,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O +1962.0,CHEMBL479,Small molecule,THIORIDAZINE,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2 +1995.0,CHEMBL480,Small molecule,LANSOPRAZOLE,Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1 +1996.0,CHEMBL481,Small molecule,IRINOTECAN,CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC +1984.0,CHEMBL70,Small molecule,MORPHINE,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5 +1952.0,CHEMBL485,Small molecule,CODEINE,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341 +1957.0,CHEMBL71,Small molecule,CHLORPROMAZINE,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 +1964.0,CHEMBL72,Small molecule,DESIPRAMINE,CNCCCN1c2ccccc2CCc2ccccc21 +1980.0,CHEMBL488,Small molecule,AMINOGLUTETHIMIDE,CCC1(c2ccc(N)cc2)CCC(=O)NC1=O +1982.0,CHEMBL74,Small molecule,CROMOLYN SODIUM,O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)[O-])cc(=O)c34)cccc2o1.[Na+].[Na+] +1949.0,CHEMBL76,Small molecule,CHLOROQUINE,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 +1992.0,CHEMBL490,Small molecule,PAROXETINE,Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1 +1948.0,CHEMBL79,Small molecule,LIDOCAINE,CCN(CC)CC(=O)Nc1c(C)cccc1C +1976.0,CHEMBL492,Small molecule,ETIDOCAINE,CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C +1971.0,CHEMBL80,Small molecule,NALOXONE,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5 +1997.0,CHEMBL81,Small molecule,RALOXIFENE,O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 +1977.0,CHEMBL83,Small molecule,TAMOXIFEN,CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 +1978.0,CHEMBL493,Small molecule,BROMOCRIPTINE,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 +2004.0,CHEMBL494,Small molecule,ILOPROST,CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O +1996.0,CHEMBL84,Small molecule,TOPOTECAN,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1 +1993.0,CHEMBL85,Small molecule,RISPERIDONE,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2 +1982.0,CHEMBL428880,Small molecule,CROMOLYN,O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1 +1979.0,CHEMBL86,Small molecule,METOCLOPRAMIDE,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC +1992.0,CHEMBL428647,Small molecule,PACLITAXEL,CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O +1981.0,CHEMBL495,Small molecule,ALPROSTADIL,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +1949.0,CHEMBL496,Small molecule,HEXACHLOROPHENE,Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl +1982.0,CHEMBL497,Small molecule,CLIOQUINOL,Oc1c(I)cc(Cl)c2cccnc12 +1959.0,CHEMBL88,Small molecule,CYCLOPHOSPHAMIDE,O=P1(N(CCCl)CCCl)NCCCO1 +1958.0,CHEMBL498,Small molecule,CHLORPROPAMIDE,CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1 +1978.0,CHEMBL499,Small molecule,TIMOLOL,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1 +1982.0,CHEMBL500,Small molecule,PINDOLOL,CC(C)NCC(O)COc1cccc2[nH]ccc12 +1953.0,CHEMBL276832,Small molecule,HYDRALAZINE,NNc1nncc2ccccc12 +1960.0,CHEMBL501,Small molecule,AMPHETAMINE SULFATE,CC(N)Cc1ccccc1.O=S(=O)(O)O +1964.0,CHEMBL267345,Small molecule,AMPHOTERICIN B,C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O +1939.0,CHEMBL90,Small molecule,HISTAMINE,NCCc1c[nH]cn1 +1974.0,CHEMBL91,Small molecule,MICONAZOLE,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 +1996.0,CHEMBL92,Small molecule,DOCETAXEL,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +1996.0,CHEMBL93,Small molecule,ZILEUTON,CC(c1cc2ccccc2s1)N(O)C(N)=O +1993.0,CHEMBL95,Small molecule,TACRINE,Nc1c2c(nc3ccccc13)CCCC2 +1996.0,CHEMBL502,Small molecule,DONEPEZIL,COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2 +1987.0,CHEMBL503,Small molecule,LOVASTATIN,CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 +1978.0,CHEMBL504,Small molecule,DIMETHYL SULFOXIDE,C[S+](C)[O-] +1950.0,CHEMBL505,Small molecule,CHLORPHENIRAMINE,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 +1952.0,CHEMBL506,Small molecule,PRIMAQUINE,COc1cc(NC(C)CCCN)c2ncccc2c1 +1980.0,CHEMBL509,Small molecule,MECLOFENAMIC ACID,Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl +1973.0,CHEMBL511,Small molecule,PYRILAMINE,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 +1977.0,CHEMBL513,Small molecule,CARMUSTINE,O=NN(CCCl)C(=O)NCCCl +1976.0,CHEMBL514,Small molecule,LOMUSTINE,O=NN(CCCl)C(=O)NC1CCCCC1 +1957.0,CHEMBL515,Small molecule,CHLORAMBUCIL,O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1 +1961.0,CHEMBL516,Small molecule,CYPROHEPTADINE,CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1 +1984.0,CHEMBL12856,Small molecule,INAMRINONE,Nc1cc(-c2ccncc2)c[nH]c1=O +1977.0,CHEMBL517,Small molecule,DISOPYRAMIDE,CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C +2006.0,CHEMBL98,Small molecule,VORINOSTAT,O=C(CCCCCCC(=O)Nc1ccccc1)NO +1974.0,CHEMBL521,Small molecule,IBUPROFEN,CC(C)Cc1ccc(C(C)C(=O)O)cc1 +1982.0,CHEMBL524,Small molecule,METHOXAMINE,COc1ccc(OC)c(C(O)C(C)N)c1 +1989.0,CHEMBL526,Small molecule,PROPOFOL,CC(C)c1cccc(C(C)C)c1O +1982.0,CHEMBL527,Small molecule,PIROXICAM,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O +1983.0,CHEMBL528,Small molecule,CEFTIZOXIME,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 +1980.0,CHEMBL101,Small molecule,PHENYLBUTAZONE,CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O +1991.0,CHEMBL529,Small molecule,AZITHROMYCIN,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O +1984.0,CHEMBL530,Small molecule,AMDINOCILLIN,CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O +1988.0,CHEMBL531,Small molecule,PERGOLIDE,CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +1964.0,CHEMBL532,Small molecule,ERYTHROMYCIN,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O +1995.0,CHEMBL533,Small molecule,IBUTILIDE,CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 +1976.0,CHEMBL103,Small molecule,PROGESTERONE,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C +1999.0,CHEMBL534,Small molecule,KETOTIFEN,CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1 +2006.0,CHEMBL535,Small molecule,SUNITINIB,CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C +2002.0,CHEMBL537,Small molecule,HYDROQUINONE,Oc1ccc(O)cc1 +1999.0,CHEMBL544,Small molecule,MEQUINOL,COc1ccc(O)cc1 +1975.0,CHEMBL104,Small molecule,CLOTRIMAZOLE,Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1 +1981.0,CHEMBL105,Small molecule,MITOMYCIN,CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 +1983.0,CHEMBL546,Small molecule,OXPRENOLOL,C=CCOc1ccccc1OCC(O)CNC(C)C +1990.0,CHEMBL106,Small molecule,FLUCONAZOLE,OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F +1982.0,CHEMBL547,Small molecule,ISOTRETINOIN,CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1 +2009.0,CHEMBL14376,Small molecule,ILOPERIDONE,COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 +1977.0,CHEMBL548,Small molecule,DINOPROSTONE,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O +2013.0,CHEMBL278020,Small molecule,NEOSTIGMINE,CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1 +1998.0,CHEMBL549,Small molecule,CITALOPRAM,CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 +1974.0,CHEMBL550,Small molecule,PILOCARPINE,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C +1961.0,CHEMBL107,Small molecule,COLCHICINE,COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 +2004.0,CHEMBL553,Small molecule,ERLOTINIB,C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1 +2007.0,CHEMBL554,Small molecule,LAPATINIB,CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1 +1968.0,CHEMBL108,Small molecule,CARBAMAZEPINE,NC(=O)N1c2ccccc2C=Cc2ccccc21 +1978.0,CHEMBL109,Small molecule,VALPROIC ACID,CCCC(CCC)C(=O)O +1992.0,CHEMBL277100,Small molecule,TEMAFLOXACIN,CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1 +2017.0,CHEMBL110,Small molecule,BENZNIDAZOLE,O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1 +1968.0,CHEMBL556,Small molecule,DEFEROXAMINE,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN +1985.0,CHEMBL558,Small molecule,MEXILETINE,Cc1cccc(C)c1OCC(C)N +1967.0,CHEMBL559,Small molecule,DEXTROTHYROXINE,N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O +2006.0,CHEMBL111,Small molecule,RIMONABANT,Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 +1984.0,CHEMBL273575,Small molecule,NOMIFENSINE,CN1Cc2c(N)cccc2C(c2ccccc2)C1 +1992.0,CHEMBL561,Small molecule,LOMEFLOXACIN,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21 +1962.0,CHEMBL562,Small molecule,GRISEOFULVIN,COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O +1986.0,CHEMBL563,Small molecule,FLURBIPROFEN,CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1 +1956.0,CHEMBL564,Small molecule,PROMAZINE,CN(C)CCCN1c2ccccc2Sc2ccccc21 +1967.0,CHEMBL565,Small molecule,CLOFIBRATE,CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1 +1968.0,CHEMBL112,Small molecule,ACETAMINOPHEN,CC(=O)Nc1ccc(O)cc1 +1948.0,CHEMBL113,Small molecule,CAFFEINE,Cn1c(=O)c2c(ncn2C)n(C)c1=O +1957.0,CHEMBL567,Small molecule,PERPHENAZINE,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 +1965.0,CHEMBL568,Small molecule,OXAZEPAM,O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O +1978.0,CHEMBL15770,Small molecule,SULINDAC,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1 +1978.0,CHEMBL15677,Small molecule,FENCLOFENAC,O=C(O)Cc1ccccc1Oc1ccc(Cl)cc1Cl +1954.0,CHEMBL569,Small molecule,PROCAINE,CCN(CC)CCOC(=O)c1ccc(N)cc1 +1957.0,CHEMBL570,Small molecule,TRIFLUPROMAZINE,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21 +1986.0,CHEMBL571,Small molecule,KETOPROFEN,CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1 +1953.0,CHEMBL572,Small molecule,NITROFURANTOIN,O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1 +1979.0,CHEMBL15870,Small molecule,INDOPROFEN,CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1 +1974.0,CHEMBL15891,Small molecule,LINDANE,Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl +1982.0,CHEMBL575,Small molecule,METHICILLIN,COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O +1985.0,CHEMBL578,Small molecule,ENALAPRIL,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O +1977.0,CHEMBL580,Small molecule,LORAZEPAM,O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O +2000.0,CHEMBL582,Small molecule,ISOPROPYL ALCOHOL,CC(C)O +1997.0,CHEMBL583,Small molecule,GREPAFLOXACIN,Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1 +1995.0,CHEMBL114,Small molecule,SAQUINAVIR,CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 +1996.0,CHEMBL115,Small molecule,INDINAVIR,CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O +1997.0,CHEMBL584,Small molecule,NELFINAVIR,Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C +1999.0,CHEMBL116,Small molecule,AMPRENAVIR,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 +1964.0,CHEMBL585,Small molecule,TRIAMTERENE,Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1 +1998.0,CHEMBL118,Small molecule,CELECOXIB,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 +1993.0,CHEMBL119,Small molecule,TRIMETREXATE,COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC +1997.0,CHEMBL588,Small molecule,FENOLDOPAM,Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1 +1997.0,CHEMBL589,Small molecule,ROPINIROLE,CCCN(CCC)CCc1cccc2c1CC(=O)N2 +1961.0,CHEMBL591,Small molecule,ETHCHLORVYNOL,C#CC(O)(/C=C/Cl)CC +1985.0,CHEMBL17157,Small molecule,TERFENADINE,CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 +1991.0,CHEMBL592,Small molecule,LEVORPHANOL,CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13 +1997.0,CHEMBL593,Small molecule,DELAVIRDINE,CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 +1997.0,CHEMBL594,Small molecule,EMEDASTINE,CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21 +1999.0,CHEMBL595,Small molecule,PIOGLITAZONE,CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1 +1968.0,CHEMBL596,Small molecule,FENTANYL,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1 +1999.0,CHEMBL121,Small molecule,ROSIGLITAZONE,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +2021.0,CHEMBL17879,Small molecule,MARALIXIBAT CHLORIDE,CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)[C@H]1O.[Cl-] +2018.0,CHEMBL17860,Small molecule,LOFEXIDINE,CC(Oc1c(Cl)cccc1Cl)C1=NCCN1 +1952.0,CHEMBL597,Small molecule,PHENTOLAMINE,Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1 +2008.0,CHEMBL18442,Small molecule,PLERIXAFOR,c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1 +2000.0,CHEMBL599,Small molecule,MELOXICAM,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 +1963.0,CHEMBL600,Small molecule,ACETYLCYSTEINE,CC(=O)N[C@@H](CS)C(=O)O +1994.0,CHEMBL602,Small molecule,CYSTEAMINE,NCCS +1984.0,CHEMBL19019,Small molecule,NALTREXONE,O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 +1996.0,CHEMBL603,Small molecule,ZAFIRLUKAST,COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12 +1999.0,CHEMBL122,Small molecule,ROFECOXIB,CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1 +1950.0,CHEMBL605,Small molecule,PROCAINAMIDE HYDROCHLORIDE,CCN(CC)CCNC(=O)c1ccc(N)cc1.Cl +1988.0,CHEMBL606,Small molecule,MISOPROSTOL,CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC +2017.0,CHEMBL278623,Small molecule,MACIMORELIN,CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O +1942.0,CHEMBL607,Small molecule,MEPERIDINE,CCOC(=O)C1(c2ccccc2)CCN(C)CC1 +1977.0,CHEMBL608,Small molecule,PROBUCOL,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 +1985.0,CHEMBL609,Small molecule,TRIENTINE,NCCNCCNCCN +1980.0,CHEMBL19490,Small molecule,ZOMEPIRAC,Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1 +1987.0,CHEMBL611,Small molecule,TERAZOSIN,COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC +1955.0,CHEMBL612,Small molecule,DEXTROAMPHETAMINE,C[C@H](N)Cc1ccccc1 +2006.0,CHEMBL282724,Small molecule,SITAXENTAN,Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2 +1971.0,CHEMBL614,Small molecule,PYRAZINAMIDE,NC(=O)c1cnccn1 +1995.0,CHEMBL282042,Small molecule,SAQUINAVIR MESYLATE,CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1.CS(=O)(=O)O +1958.0,CHEMBL615,Small molecule,PENICILLIN V,CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O +1974.0,CHEMBL617,Small molecule,CEPHALOTHIN,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1 +2014.0,CHEMBL125,Small molecule,MILTEFOSINE,CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C +2000.0,CHEMBL126,Small molecule,LINEZOLID,CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 +1982.0,CHEMBL620,Small molecule,CLIDINIUM,C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2 +1996.0,CHEMBL127,Small molecule,MEROPENEM,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 +1981.0,CHEMBL621,Small molecule,TRAZODONE,O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12 +1991.0,CHEMBL622,Small molecule,ETODOLAC,CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3 +1994.0,CHEMBL623,Small molecule,NEFAZODONE,CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1 +1967.0,CHEMBL625,Small molecule,THIABENDAZOLE,c1ccc2[nH]c(-c3cscn3)nc2c1 +1988.0,CHEMBL626,Small molecule,NAFTIFINE,CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12 +1984.0,CHEMBL628,Small molecule,PENTOXIFYLLINE,CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O +1961.0,CHEMBL629,Small molecule,AMITRIPTYLINE,CN(C)CCC=C1c2ccccc2CCc2ccccc21 +1992.0,CHEMBL128,Small molecule,SUMATRIPTAN,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 +1989.0,CHEMBL631,Small molecule,PROPAFENONE,CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1 +1961.0,CHEMBL632,Small molecule,BETAMETHASONE,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +1985.0,CHEMBL633,Small molecule,AMIODARONE,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1 +1986.0,CHEMBL634,Small molecule,ALFENTANIL,CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1 +1955.0,CHEMBL635,Small molecule,PREDNISONE,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +2000.0,CHEMBL636,Small molecule,RIVASTIGMINE,CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1 +1993.0,CHEMBL637,Small molecule,VENLAFAXINE,COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1 +1987.0,CHEMBL129,Small molecule,ZIDOVUDINE,Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O +2002.0,CHEMBL638,Small molecule,VORICONAZOLE,C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F +1996.0,CHEMBL639,Small molecule,AZELASTINE,CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1 +1950.0,CHEMBL130,Small molecule,CHLORAMPHENICOL,O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl +1950.0,CHEMBL640,Small molecule,PROCAINAMIDE,CCN(CC)CCNC(=O)c1ccc(N)cc1 +2002.0,CHEMBL641,Small molecule,ATOMOXETINE,CNCC[C@@H](Oc1ccccc1C)c1ccccc1 +1984.0,CHEMBL642,Small molecule,ACEBUTOLOL,CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1 +1951.0,CHEMBL643,Small molecule,PROMETHAZINE,CC(CN1c2ccccc2Sc2ccccc21)N(C)C +1955.0,CHEMBL131,Small molecule,PREDNISOLONE,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +1979.0,CHEMBL644,Small molecule,TRIMIPRAMINE,CC(CN(C)C)CN1c2ccccc2CCc2ccccc21 +1992.0,CHEMBL645,Small molecule,BISOPROLOL,CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1 +1978.0,CHEMBL646,Small molecule,TRIAZOLAM,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2 +1987.0,CHEMBL647,Small molecule,APRACLONIDINE,Nc1cc(Cl)c(N=C2NCCN2)c(Cl)c1 +1982.0,CHEMBL648,Small molecule,CYCLIZINE,CN1CCN(C(c2ccccc2)c2ccccc2)CC1 +2007.0,CHEMBL434394,Small molecule,NEBIVOLOL,OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1 +1979.0,CHEMBL649,Small molecule,NADOLOL,CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2 +1957.0,CHEMBL650,Small molecule,METHYLPREDNISOLONE,C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12 +1947.0,CHEMBL651,Small molecule,METHADONE,CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1 +1985.0,CHEMBL652,Small molecule,FLECAINIDE,O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F +1974.0,CHEMBL134,Small molecule,CLONIDINE,Clc1cccc(Cl)c1NC1=NCCN1 +1996.0,CHEMBL654,Small molecule,MIRTAZAPINE,CN1CCN2c3ncccc3Cc3ccccc3C2C1 +1985.0,CHEMBL655,Small molecule,MIDAZOLAM,Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2 +1990.0,CHEMBL22242,Small molecule,REMOXIPRIDE,CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC +1950.0,CHEMBL656,Small molecule,OXYCODONE,COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314 +1975.0,CHEMBL135,Small molecule,ESTRADIOL,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O +1946.0,CHEMBL657,Small molecule,DIPHENHYDRAMINE,CN(C)CCOC(c1ccccc1)c1ccccc1 +1984.0,CHEMBL658,Small molecule,SUFENTANIL,CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1 +2001.0,CHEMBL659,Small molecule,GALANTAMINE,COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2 +1968.0,CHEMBL660,Small molecule,AMANTADINE,NC12CC3CC(CC(C3)C1)C2 +1981.0,CHEMBL661,Small molecule,ALPRAZOLAM,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 +1980.0,CHEMBL21731,Small molecule,MAPROTILINE,CNCCCC12CCC(c3ccccc31)c1ccccc12 +1991.0,CHEMBL666,Small molecule,FOSCARNET,O=C(O)P(=O)(O)O +1973.0,CHEMBL667,Small molecule,ACETYLCHOLINE,CC(=O)OCC[N+](C)(C)C +1963.0,CHEMBL137,Small molecule,METRONIDAZOLE,Cc1ncc([N+](=O)[O-])n1CCO +1967.0,CHEMBL668,Small molecule,PROTRIPTYLINE,CNCCCC1c2ccccc2C=Cc2ccccc21 +1977.0,CHEMBL669,Small molecule,CYCLOBENZAPRINE,CN(C)CCC=C1c2ccccc2C=Cc2ccccc21 +1959.0,CHEMBL671,Small molecule,THIOTEPA,S=P(N1CC1)(N1CC1)N1CC1 +1993.0,CHEMBL672,Small molecule,FENOFIBRATE,CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1 +1982.0,CHEMBL673,Small molecule,PARGYLINE,C#CCN(C)Cc1ccccc1 +1995.0,CHEMBL675,Small molecule,ALENDRONATE SODIUM,NCCCC(O)(P(=O)([O-])O)P(=O)(O)O.[Na+] +1960.0,CHEMBL677,Small molecule,LEVONORDEFRIN,C[C@H](N)[C@H](O)c1ccc(O)c(O)c1 +1976.0,CHEMBL679,Small molecule,EPINEPHRINE,CNC[C@H](O)c1ccc(O)c(O)c1 +1979.0,CHEMBL680,Small molecule,CEFACLOR,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1 +1982.0,CHEMBL681,Small molecule,ETOMIDATE,CCOC(=O)c1cncn1[C@H](C)c1ccccc1 +1982.0,CHEMBL682,Small molecule,AMODIAQUINE,CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O +1950.0,CHEMBL684,Small molecule,DIETHYLCARBAMAZINE,CCN(CC)C(=O)N1CCN(C)CC1 +1974.0,CHEMBL685,Small molecule,MEBENDAZOLE,COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1 +1988.0,CHEMBL139,Small molecule,DICLOFENAC,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl +1967.0,CHEMBL686,Small molecule,MEFENAMIC ACID,Cc1cccc(Nc2ccccc2C(=O)O)c1C +1968.0,CHEMBL688,Small molecule,FENTANYL CITRATE,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O +1991.0,CHEMBL690,Small molecule,PRAVASTATIN SODIUM,CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.[Na+] +2001.0,CHEMBL691,Small molecule,ETHINYL ESTRADIOL,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C +2010.0,CHEMBL284348,Small molecule,DALFAMPRIDINE,Nc1ccncc1 +1982.0,CHEMBL692,Small molecule,GLYCERIN,OCC(O)CO +1946.0,CHEMBL695,Small molecule,TRIMETHADIONE,CN1C(=O)OC(C)(C)C1=O +1960.0,CHEMBL696,Small molecule,ETHOSUXIMIDE,CCC1(C)CC(=O)NC1=O +1957.0,CHEMBL697,Small molecule,METHSUXIMIDE,CN1C(=O)CC(C)(c2ccccc2)C1=O +2005.0,CHEMBL698,Small molecule,TETRACAINE,CCCCNc1ccc(C(=O)OCCN(C)C)cc1 +1939.0,CHEMBL700,Small molecule,SULFAPYRIDINE,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 +1977.0,CHEMBL701,Small molecule,BACLOFEN,NCC(CC(=O)O)c1ccc(Cl)cc1 +1981.0,CHEMBL702,Small molecule,PIPERACILLIN,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O +1952.0,CHEMBL703,Small molecule,SUXAMETHONIUM,C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C +1987.0,CHEMBL704,Small molecule,MESALAMINE,Nc1ccc(O)c(C(=O)O)c1 +1999.0,CHEMBL705,Small molecule,ALITRETINOIN,CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1 +1990.0,CHEMBL706,Small molecule,CETYL ALCOHOL,CCCCCCCCCCCCCCCCO +2008.0,CHEMBL24778,Small molecule,SILODOSIN,C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F +2012.0,CHEMBL282468,Small molecule,CHOLINE CHLORIDE,C[N+](C)(C)CCO.[Cl-] +1990.0,CHEMBL707,Small molecule,DOXAZOSIN,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC +2011.0,CHEMBL24828,Small molecule,VANDETANIB,COc1cc2/c(=N/c3ccc(Br)cc3F)nc[nH]c2cc1OCC1CCN(C)CC1 +2001.0,CHEMBL708,Small molecule,ZIPRASIDONE,O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1 +2003.0,CHEMBL709,Small molecule,ALFUZOSIN,COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC +1992.0,CHEMBL710,Small molecule,FINASTERIDE,CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C +1982.0,CHEMBL711,Small molecule,PHENINDIONE,O=C1c2ccccc2C(=O)C1c1ccccc1 +1957.0,CHEMBL712,Small molecule,ANISINDIONE,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1 +2005.0,CHEMBL713,Small molecule,ENTECAVIR,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21 +1995.0,CHEMBL141,Small molecule,LAMIVUDINE,Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1 +1981.0,CHEMBL714,Small molecule,ALBUTEROL,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1 +1996.0,CHEMBL715,Small molecule,OLANZAPINE,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 +1997.0,CHEMBL716,Small molecule,QUETIAPINE,OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1 +1959.0,CHEMBL717,Small molecule,MEDROXYPROGESTERONE ACETATE,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C +1987.0,CHEMBL719,Small molecule,MUPIROCIN,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O +2009.0,CHEMBL720,Small molecule,BENZYL ALCOHOL,OCc1ccccc1 +1995.0,CHEMBL723,Small molecule,CARVEDILOL,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12 +1966.0,CHEMBL727,Small molecule,THIOGUANINE,Nc1nc2[nH]cnc2c(=S)[nH]1 +1990.0,CHEMBL27193,Small molecule,DILEVALOL,C[C@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1 +1956.0,CHEMBL728,Small molecule,PROCHLORPERAZINE,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 +2000.0,CHEMBL729,Small molecule,LOPINAVIR,Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O +1981.0,CHEMBL730,Small molecule,NITROGLYCERIN,O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-] +1983.0,CHEMBL734,Small molecule,ACETOHYDROXAMIC ACID,CC(=O)NO +1982.0,CHEMBL738,Small molecule,THIOPENTAL SODIUM,CCCC(C)C1(CC)C(=O)[N-]C(=S)NC1=O.[Na+] +1960.0,CHEMBL30219,Small molecule,METHOHEXITAL SODIUM,C=CCC1(C(C)C#CCC)C(=O)N=C([O-])N(C)C1=O.[Na+] +1994.0,CHEMBL741,Small molecule,LAMOTRIGINE,Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1 +1970.0,CHEMBL742,Small molecule,KETAMINE,CNC1(c2ccccc2Cl)CCCCC1=O +1995.0,CHEMBL744,Small molecule,RILUZOLE,Nc1nc2ccc(OC(F)(F)F)cc2s1 +1992.0,CHEMBL746,Small molecule,NEDOCROMIL,CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12 +1964.0,CHEMBL748,Small molecule,PRALIDOXIME CHLORIDE,C[n+]1ccccc1/C=N/O.[Cl-] +2000.0,CHEMBL750,Small molecule,ZONISAMIDE,NS(=O)(=O)Cc1noc2ccccc12 +1997.0,CHEMBL751,Small molecule,BROMFENAC SODIUM,Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1.[Na+] +1953.0,CHEMBL753,Small molecule,PHENOXYBENZAMINE,CC(COc1ccccc1)N(CCCl)Cc1ccccc1 +1991.0,CHEMBL754,Small molecule,FOSCARNET SODIUM,O=C([O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+] +1997.0,CHEMBL760,Small molecule,ANAGRELIDE,O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1 +1971.0,CHEMBL761,Small molecule,NAPHAZOLINE,c1ccc2c(CC3=NCCN3)cccc2c1 +1986.0,CHEMBL762,Small molecule,OXYMETAZOLINE,Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1 +1960.0,CHEMBL765,Small molecule,GUANETHIDINE,N=C(N)NCCN1CCCCCCC1 +1985.0,CHEMBL766,Small molecule,CILASTATIN,CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O +1986.0,CHEMBL768,Small molecule,ESMOLOL,COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1 +1985.0,CHEMBL770,Small molecule,TOLAZOLINE,c1ccc(CC2=NCCN2)cc1 +1964.0,CHEMBL771,Small molecule,CYCLOSERINE,N[C@@H]1CONC1=O +1985.0,CHEMBL148,Small molecule,IMIPENEM,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 +1960.0,CHEMBL772,Small molecule,RESERPINE,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC +1973.0,CHEMBL776,Small molecule,METAPROTERENOL,CC(C)NCC(O)c1cc(O)cc(O)c1 +1984.0,CHEMBL777,Small molecule,CLAVULANIC ACID,O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21 +1999.0,CHEMBL778,Small molecule,DEXMEDETOMIDINE,Cc1cccc([C@H](C)c2c[nH]cn2)c1C +2003.0,CHEMBL779,Small molecule,TADALAFIL,CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O +1978.0,CHEMBL33986,Small molecule,BUTORPHANOL,Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3 +2004.0,CHEMBL780,Small molecule,PENTETIC ACID,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O +1973.0,CHEMBL781,Small molecule,MAZINDOL,OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21 +1961.0,CHEMBL782,Small molecule,TOLBUTAMIDE,CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1 +2000.0,CHEMBL783,Small molecule,NATEGLINIDE,CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1 +1977.0,CHEMBL786,Small molecule,TAMOXIFEN CITRATE,CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O +1998.0,CHEMBL787,Small molecule,MONTELUKAST,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 +1963.0,CHEMBL788,Small molecule,IDOXURIDINE,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I +1964.0,CHEMBL36506,Small molecule,NOVOBIOCIN,CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C +1996.0,CHEMBL152,Small molecule,CIDOFOVIR,Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1 +1976.0,CHEMBL790,Small molecule,CHLORHEXIDINE,N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1 +1955.0,CHEMBL796,Small molecule,METHYLPHENIDATE,COC(=O)C(c1ccccc1)C1CCCCN1 +1990.0,CHEMBL285674,Small molecule,ESTAZOLAM,Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2 +1982.0,CHEMBL797,Small molecule,PHENSUXIMIDE,CN1C(=O)CC(c2ccccc2)C1=O +1953.0,CHEMBL34259,Small molecule,METHOTREXATE,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 +1999.0,CHEMBL799,Small molecule,CILOSTAZOL,O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1 +1979.0,CHEMBL802,Small molecule,MINOXIDIL,Nc1cc(N2CCCCC2)nc(N)[n+]1[O-] +1976.0,CHEMBL154,Small molecule,NAPROXEN,COc1ccc2cc([C@H](C)C(=O)O)ccc2c1 +1989.0,CHEMBL416956,Small molecule,MEFLOQUINE,OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1 +1969.0,CHEMBL803,Small molecule,CYTARABINE,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +1989.0,CHEMBL806,Small molecule,FLUTAMIDE,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +2003.0,CHEMBL807,Small molecule,MEMANTINE,CC12CC3CC(C)(C1)CC(N)(C3)C2 +1982.0,CHEMBL808,Small molecule,ECONAZOLE,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 +1991.0,CHEMBL809,Small molecule,SERTRALINE,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 +1999.0,CHEMBL810,Small molecule,TEMOZOLOMIDE,Cn1nnc2c(C(N)=O)ncn2c1=O +1957.0,CHEMBL811,Small molecule,BROMPHENIRAMINE,CN(C)CCC(c1ccc(Br)cc1)c1ccccn1 +1955.0,CHEMBL812,Small molecule,PYRIDOSTIGMINE BROMIDE,CN(C)C(=O)Oc1ccc[n+](C)c1.[Br-] +1997.0,CHEMBL813,Small molecule,EPROSARTAN,CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1 +1993.0,CHEMBL289469,Small molecule,GRANISETRON,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2 +1994.0,CHEMBL814,Small molecule,FLUVOXAMINE,COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1 +1982.0,CHEMBL815,Small molecule,DINOPROST,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +2009.0,CHEMBL38827,Small molecule,LUMEFANTRINE,CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1 +1966.0,CHEMBL817,Small molecule,TOLAZAMIDE,Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1 +1994.0,CHEMBL818,Small molecule,IOBENGUANE,N=C(N)NCc1cccc(I)c1 +1971.0,CHEMBL819,Small molecule,OXACILLIN,Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O +2020.0,CHEMBL290960,Small molecule,NIFURTIMOX,CC1CS(=O)(=O)CCN1/N=C/c1ccc([N+](=O)[O-])o1 +1954.0,CHEMBL820,Small molecule,BUSULFAN,CS(=O)(=O)OCCCCOS(C)(=O)=O +1939.0,CHEMBL821,Small molecule,GUANIDINE,N=C(N)N +1992.0,CHEMBL822,Small molecule,TERBINAFINE,CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12 +1991.0,CHEMBL826,Small molecule,ENOXACIN,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21 +1982.0,CHEMBL829,Small molecule,METHYLPROMAZINE,CC(CN(C)C)CN1c2ccccc2Sc2ccccc21 +1952.0,CHEMBL43128,Small molecule,PRIMAQUINE PHOSPHATE,COc1cc(NC(C)CCCN)c2ncccc2c1.O=P(O)(O)O.O=P(O)(O)O +1990.0,CHEMBL830,Small molecule,EFLORNITHINE,NCCCC(N)(C(=O)O)C(F)F +1975.0,CHEMBL831,Small molecule,LOXAPINE,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1 +1959.0,CHEMBL832,Small molecule,SULFINPYRAZONE,O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1 +1991.0,CHEMBL833,Small molecule,TICLOPIDINE,Clc1ccccc1CN1CCc2sccc2C1 +2017.0,CHEMBL290916,Small molecule,EDARAVONE,CC1=NN(c2ccccc2)C(=O)C1 +1991.0,CHEMBL834,Small molecule,PAMIDRONIC ACID,NCCC(O)(P(=O)(O)O)P(=O)(O)O +1997.0,CHEMBL836,Small molecule,TAMSULOSIN,CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1 +1986.0,CHEMBL158,Small molecule,AZTREONAM,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O +1985.0,CHEMBL44354,Small molecule,CEFTAZIDIME,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O +1991.0,CHEMBL838,Small molecule,BENAZEPRIL,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O +2011.0,CHEMBL41355,Small molecule,EZOGABINE,CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N +2010.0,CHEMBL288441,Small molecule,BOSUTINIB,COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl +1988.0,CHEMBL839,Small molecule,CARTEOLOL,CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2 +1976.0,CHEMBL841,Small molecule,LOPERAMIDE,CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 +1958.0,CHEMBL842,Small molecule,CHLOROTHIAZIDE,NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O +1999.0,CHEMBL843,Small molecule,ROSIGLITAZONE MALEATE,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O +1996.0,CHEMBL844,Small molecule,BRIMONIDINE,Brc1c(NC2=NCCN2)ccc2nccnc12 +2013.0,CHEMBL43452,Small molecule,POMALIDOMIDE,Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O +1978.0,CHEMBL846,Small molecule,CALCITRIOL,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O +1980.0,CHEMBL847,Small molecule,OXAMNIQUINE,CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1 +2005.0,CHEMBL848,Small molecule,LENALIDOMIDE,Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O +1997.0,CHEMBL849,Small molecule,TRICLOSAN,Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl +1996.0,CHEMBL850,Small molecule,SPARFLOXACIN,C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1 +1964.0,CHEMBL852,Small molecule,MELPHALAN,N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O +1992.0,CHEMBL853,Small molecule,ZALCITABINE,Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1 +1983.0,CHEMBL855,Small molecule,TRIPROLIDINE,Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1 +1988.0,CHEMBL296419,Small molecule,ASTEMIZOLE,COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 +2009.0,CHEMBL46740,Small molecule,BAZEDOXIFENE,Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12 +1954.0,CHEMBL856,Small molecule,PRIMIDONE,CCC1(c2ccccc2)C(=O)NCNC1=O +1985.0,CHEMBL857,Small molecule,BIOTIN,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +1946.0,CHEMBL861,Small molecule,MEPHENYTOIN,CCC1(c2ccccc2)NC(=O)N(C)C1=O +1986.0,CHEMBL862,Small molecule,GUANFACINE,N=C(N)NC(=O)Cc1c(Cl)cccc1Cl +1986.0,CHEMBL863,Small molecule,CYSTEINE,N[C@@H](CS)C(=O)O +2003.0,CHEMBL864,Small molecule,CARBINOXAMINE,CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1 +2001.0,CHEMBL865,Small molecule,VALDECOXIB,Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1 +1967.0,CHEMBL44884,Small molecule,ETHAMBUTOL,CC[C@@H](CO)NCCN[C@@H](CC)CO +2004.0,CHEMBL866,Small molecule,MYCOPHENOLIC ACID,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2 +1983.0,CHEMBL44657,Small molecule,ETOPOSIDE,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O +1951.0,CHEMBL867,Small molecule,IOPANOIC ACID,CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O +2009.0,CHEMBL46286,Small molecule,OMACETAXINE MEPESUCCINATE,COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 +1964.0,CHEMBL262777,Small molecule,VANCOMYCIN,CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O +1945.0,CHEMBL869,Small molecule,NITROFURAZONE,NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1 +1995.0,CHEMBL870,Small molecule,ALENDRONIC ACID,NCCCC(O)(P(=O)(O)O)P(=O)(O)O +1977.0,CHEMBL871,Small molecule,ETIDRONIC ACID,CC(O)(P(=O)(O)O)P(=O)(O)O +1965.0,CHEMBL159,Small molecule,VINBLASTINE,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 +1997.0,CHEMBL45816,Small molecule,MIBEFRADIL,COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C +2021.0,CHEMBL295698,Small molecule,LEVOKETOCONAZOLE,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +2018.0,CHEMBL298470,Small molecule,TAFENOQUINE,COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1 +1986.0,CHEMBL877,Small molecule,TRANEXAMIC ACID,NC[C@H]1CC[C@H](C(=O)O)CC1 +1973.0,CHEMBL878,Small molecule,METOLAZONE,Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C +1994.0,CHEMBL880,Small molecule,FAMCICLOVIR,CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O +2003.0,CHEMBL885,Small molecule,EMTRICITABINE,Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F +2006.0,CHEMBL887,Small molecule,RASAGILINE,C#CCN[C@@H]1CCc2ccccc21 +1996.0,CHEMBL888,Small molecule,GEMCITABINE,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +1976.0,CHEMBL296306,Small molecule,LACTULOSE,OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O +2017.0,CHEMBL48582,Small molecule,SAFINAMIDE MESYLATE,CS(=O)(=O)O.C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O +1974.0,CHEMBL891,Small molecule,CLOXACILLIN,Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O +1978.0,CHEMBL299400,Small molecule,BUTORPHANOL TARTRATE,O=C(O)C(O)C(O)C(=O)O.Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3 +1968.0,CHEMBL893,Small molecule,DICLOXACILLIN,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O +1985.0,CHEMBL894,Small molecule,BUPROPION,CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1 +1982.0,CHEMBL52440,Small molecule,DEXTROMETHORPHAN,COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3 +1956.0,CHEMBL896,Small molecule,HYDROXYZINE,OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 +1951.0,CHEMBL897,Small molecule,PROBENECID,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1 +1982.0,CHEMBL898,Small molecule,DIFLUNISAL,O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O +1957.0,CHEMBL900,Small molecule,ORPHENADRINE,Cc1ccccc1C(OCCN(C)C)c1ccccc1 +1986.0,CHEMBL902,Small molecule,FAMOTIDINE,NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1 +2001.0,CHEMBL904,Small molecule,DEXMETHYLPHENIDATE HYDROCHLORIDE,COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1.Cl +1998.0,CHEMBL905,Small molecule,RIZATRIPTAN,CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12 +1967.0,CHEMBL908,Small molecule,CHLORPROTHIXENE,CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21 +1992.0,CHEMBL911,Small molecule,ZOLPIDEM,Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1 +1996.0,CHEMBL914,Small molecule,FEXOFENADINE,CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 +1992.0,CHEMBL915,Small molecule,NEDOCROMIL SODIUM,CCCc1c2oc(C(=O)[O-])cc(=O)c2cc2c(=O)cc(C(=O)[O-])n(CC)c12.[Na+].[Na+] +1998.0,CHEMBL916,Small molecule,TIROFIBAN,CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O +1970.0,CHEMBL917,Small molecule,FLOXURIDINE,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F +1951.0,CHEMBL918,Small molecule,PHENACEMIDE,NC(=O)NC(=O)Cc1ccccc1 +1996.0,CHEMBL919,Small molecule,FOSPHENYTOIN SODIUM,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)([O-])[O-].[Na+].[Na+] +2002.0,CHEMBL922,Small molecule,ADEFOVIR DIPIVOXIL,CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C +1984.0,CHEMBL161,Small molecule,CEFTRIAXONE,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(O)nn3C)CS[C@H]12)c1csc(N)n1 +1998.0,CHEMBL923,Small molecule,RISEDRONIC ACID,O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O +2001.0,CHEMBL924,Small molecule,ZOLEDRONIC ACID,O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O +2006.0,CHEMBL264241,Small molecule,ANIDULAFUNGIN,CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1 +1978.0,CHEMBL926,Small molecule,DOBUTAMINE,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 +1997.0,CHEMBL927,Small molecule,CEFDINIR,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1 +1974.0,CHEMBL928,Small molecule,DANTROLENE SODIUM,O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)[N-]1.[Na+] +2020.0,CHEMBL298734,Small molecule,LONAFARNIB,NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1 +1997.0,CHEMBL929,Small molecule,DELAVIRDINE MESYLATE,CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1.CS(=O)(=O)O +2004.0,CHEMBL930,Small molecule,GLUTAMINE,NC(=O)CC[C@H](N)C(=O)O +1958.0,CHEMBL931,Small molecule,HALOTHANE,FC(F)(F)C(Cl)Br +1961.0,CHEMBL932,Small molecule,DIPYRIDAMOLE,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 +1961.0,CHEMBL934,Small molecule,METYRAPONE,CC(C)(C(=O)c1cccnc1)c1cccnc1 +1967.0,CHEMBL936,Small molecule,DIPHENIDOL,OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1 +1950.0,CHEMBL937,Small molecule,DIETHYLCARBAMAZINE CITRATE,CCN(CC)C(=O)N1CCN(C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O +1996.0,CHEMBL163,Small molecule,RITONAVIR,CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1 +2003.0,CHEMBL939,Small molecule,GEFITINIB,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +1993.0,CHEMBL940,Small molecule,GABAPENTIN,NCC1(CC(=O)O)CCCCC1 +2008.0,CHEMBL58323,Small molecule,ERLOSAMIDE,COC[C@@H](NC(C)=O)C(=O)NCc1ccccc1 +2001.0,CHEMBL941,Small molecule,IMATINIB,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +1997.0,CHEMBL301265,Small molecule,PRAMIPEXOLE,CCCN[C@H]1CCc2nc(N)sc2C1 +2004.0,CHEMBL942,Small molecule,BISACODYL,CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1 +1955.0,CHEMBL944,Small molecule,CHLOROPROCAINE HYDROCHLORIDE,CCN(CC)CCOC(=O)c1ccc(N)cc1Cl.Cl +1981.0,CHEMBL945,Small molecule,AMILORIDE,N=C(N)NC(=O)c1nc(Cl)c(N)nc1N +1977.0,CHEMBL946,Small molecule,AZATADINE,CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1 +1949.0,CHEMBL58510,Small molecule,CHLOROQUINE PHOSPHATE,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=P(O)(O)O.O=P(O)(O)O +2009.0,CHEMBL294199,Small molecule,CAPSAICIN,COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O +1999.0,CHEMBL953,Small molecule,ENTACAPONE,CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1 +1982.0,CHEMBL61593,Small molecule,CYCLOTHIAZIDE,NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O +1985.0,CHEMBL956,Small molecule,SUPROFEN,CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1 +2001.0,CHEMBL957,Small molecule,BOSENTAN,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO +1993.0,CHEMBL959,Small molecule,RIMANTADINE,CC(N)C12CC3CC(CC(C3)C1)C2 +1998.0,CHEMBL960,Small molecule,LEFLUNOMIDE,Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1 +1958.0,CHEMBL61006,Small molecule,PHENYLPROPANOLAMINE,CC(N)C(O)c1ccccc1 +1995.0,CHEMBL962,Small molecule,EPOPROSTENOL SODIUM,CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)[O-])O[C@H]2C[C@H]1O.[Na+] +1959.0,CHEMBL963,Small molecule,OXYMORPHONE,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5 +1951.0,CHEMBL964,Small molecule,DISULFIRAM,CCN(CC)C(=S)SSC(=S)N(CC)CC +1972.0,CHEMBL965,Small molecule,CARBACHOL,C[N+](C)(C)CCOC(N)=O +1981.0,CHEMBL967,Small molecule,TEMAZEPAM,CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21 +1970.0,CHEMBL968,Small molecule,FLURAZEPAM,CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21 +1982.0,CHEMBL969,Small molecule,PRAZEPAM,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1 +1981.0,CHEMBL970,Small molecule,HALAZEPAM,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC(F)(F)F +1973.0,CHEMBL971,Small molecule,PENTOBARBITAL SODIUM,CCCC(C)C1(CC)C(=O)N=C([O-])NC1=O.[Na+] +1989.0,CHEMBL972,Small molecule,SELEGILINE,C#CCN(C)[C@H](C)Cc1ccccc1 +2012.0,CHEMBL973,Small molecule,TERIFLUNOMIDE,C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1 +1988.0,CHEMBL975,Small molecule,MESNA,O=S(=O)([O-])CCS.[Na+] +1992.0,CHEMBL64391,Small molecule,ITRACONAZOLE,CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O +1982.0,CHEMBL64894,Small molecule,GENTIAN VIOLET,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-] +1982.0,CHEMBL976,Small molecule,PRAZIQUANTEL,O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1 +1955.0,CHEMBL977,Small molecule,HYDROCORTISONE HEMISUCCINATE,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O +1986.0,CHEMBL978,Small molecule,METHACHOLINE,CC(=O)OC(C)C[N+](C)(C)C +1955.0,CHEMBL979,Small molecule,MEPROBAMATE,CCCC(C)(COC(N)=O)COC(N)=O +2002.0,CHEMBL980,Small molecule,GUAIFENESIN,COc1ccccc1OCC(O)CO +2008.0,CHEMBL981,Small molecule,FENOFIBRIC ACID,CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O +1995.0,CHEMBL982,Small molecule,NALMEFENE,C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 +1952.0,CHEMBL983,Small molecule,SUCCINYLCHOLINE CHLORIDE,C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-] +1992.0,CHEMBL984,Small molecule,MIVACURIUM CHLORIDE,COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2.[Cl-].[Cl-] +1996.0,CHEMBL985,Small molecule,UREA,NC(N)=O +2015.0,CHEMBL65375,Small molecule,TIPIRACIL HYDROCHLORIDE,Cl.N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl +1963.0,CHEMBL989,Small molecule,FLUOCINOLONE ACETONIDE,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 +1996.0,CHEMBL990,Small molecule,BUTENAFINE,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12 +1994.0,CHEMBL991,Small molecule,STAVUDINE,Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O +1995.0,CHEMBL995,Small molecule,LOSARTAN POTASSIUM,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1.[K+] +1978.0,CHEMBL996,Small molecule,CEFOXITIN,CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21 +2003.0,CHEMBL997,Small molecule,IBANDRONIC ACID,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O +1993.0,CHEMBL998,Small molecule,LORATADINE,CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 +1995.0,CHEMBL1000,Small molecule,CETIRIZINE,O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 +2005.0,CHEMBL70418,Small molecule,CLOBAZAM,CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21 +1999.0,CHEMBL1002,Small molecule,LEVOSALBUTAMOL,CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1 +1984.0,CHEMBL1003,Small molecule,CLAVULANATE POTASSIUM,O=C([O-])[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21.[K+] +1948.0,CHEMBL1004,Small molecule,DOXYLAMINE,CN(C)CCOC(C)(c1ccccc1)c1ccccn1 +1996.0,CHEMBL1005,Small molecule,REMIFENTANIL,CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1 +1999.0,CHEMBL70927,Small molecule,DEFERIPRONE,Cc1c(O)c(=O)ccn1C +1995.0,CHEMBL1006,Small molecule,AMIFOSTINE,NCCCNCCSP(=O)(O)O +1990.0,CHEMBL1008,Small molecule,BEPRIDIL,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1 +1970.0,CHEMBL1009,Small molecule,LEVODOPA,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O +1981.0,CHEMBL1010,Small molecule,CEFOTAXIME SODIUM,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1.[Na+] +2008.0,CHEMBL308954,Small molecule,ETRAVIRINE,Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br +2021.0,CHEMBL306700,Small molecule,VILOXAZINE,CCOc1ccccc1OCC1CNCCO1 +1991.0,CHEMBL1013,Small molecule,LORACARBEF,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1 +1982.0,CHEMBL74632,Small molecule,MOXALACTAM,CO[C@@]1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21 +1998.0,CHEMBL1014,Small molecule,CANDESARTAN CILEXETIL,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +1998.0,CHEMBL1017,Small molecule,TELMISARTAN,CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1 +1947.0,CHEMBL1018,Small molecule,DIENESTROL,C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1 +1976.0,CHEMBL1020,Small molecule,TOLMETIN,Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1 +2005.0,CHEMBL1021,Small molecule,NEPAFENAC,NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N +1974.0,CHEMBL75880,Small molecule,PERHEXILINE,C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1 +1999.0,CHEMBL1023,Small molecule,BEXAROTENE,C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C +1988.0,CHEMBL1024,Small molecule,IFOSFAMIDE,O=P1(NCCCl)OCCCN1CCCl +1957.0,CHEMBL1025,Small molecule,ISOFLUROPHATE,CC(C)OP(=O)(F)OC(C)C +1997.0,CHEMBL1026,Small molecule,FENOLDOPAM MESYLATE,CS(=O)(=O)O.Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1 +1997.0,CHEMBL1027,Small molecule,TIAGABINE,Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C +2002.0,CHEMBL76370,Small molecule,TEGASEROD,CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12 +2019.0,CHEMBL431770,Small molecule,ISTRADEFYLLINE,CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O +2003.0,CHEMBL1029,Small molecule,MIGLUSTAT,CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO +1988.0,CHEMBL1034,Small molecule,DICLOFENAC SODIUM,O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+] +1982.0,CHEMBL1037,Small molecule,GUANADREL,N=C(N)NCC1COC2(CCCCC2)O1 +1980.0,CHEMBL1040,Small molecule,CALCIFEDIOL,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12 +1999.0,CHEMBL1042,Small molecule,CHOLECALCIFEROL,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12 +1979.0,CHEMBL1043,Small molecule,DAPSONE,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 +1964.0,CHEMBL1046,Small molecule,AMINOCAPROIC ACID,NCCCCCC(=O)O +1977.0,CHEMBL311498,Small molecule,CIANIDANOL,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2 +1996.0,CHEMBL1051,Small molecule,LATANOPROST,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +1960.0,CHEMBL1054,Small molecule,TRICHLORMETHIAZIDE,NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O +1960.0,CHEMBL1055,Small molecule,CHLORTHALIDONE,NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl +2004.0,CHEMBL1059,Small molecule,PREGABALIN,CC(C)C[C@H](CN)CC(=O)O +1957.0,CHEMBL1060,Small molecule,SODIUM PHOSPHATE,O=P([O-])([O-])O.[Na+].[Na+] +1991.0,CHEMBL1064,Small molecule,SIMVASTATIN,CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 +1991.0,CHEMBL83063,Small molecule,RITODRINE,CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1 +2000.0,CHEMBL1068,Small molecule,OXCARBAZEPINE,NC(=O)N1c2ccccc2CC(=O)c2ccccc21 +1996.0,CHEMBL1069,Small molecule,VALSARTAN,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@H](C(=O)O)C(C)C +1986.0,CHEMBL315838,Small molecule,ENCAINIDE,COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1 +1991.0,CHEMBL1070,Small molecule,NABUMETONE,COc1ccc2cc(CCC(C)=O)ccc2c1 +1992.0,CHEMBL1071,Small molecule,OXAPROZIN,O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1 +1955.0,CHEMBL86715,Small molecule,PROCYCLIDINE,OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1 +1983.0,CHEMBL1072,Small molecule,BUMETANIDE,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 +1984.0,CHEMBL1073,Small molecule,GLIPIZIDE,Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1 +2020.0,CHEMBL87493,Small molecule,FENFLURAMINE,CCNC(C)Cc1cccc(C(F)(F)F)c1 +1990.0,CHEMBL1075,Small molecule,MORICIZINE,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2 +2009.0,CHEMBL87992,Small molecule,ESLICARBAZEPINE ACETATE,CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21 +1997.0,CHEMBL1077,Small molecule,BROMFENAC,Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1 +1996.0,CHEMBL1079,Small molecule,TIZANIDINE,Clc1ccc2nsnc2c1NC1=NCCN1 +2009.0,CHEMBL89598,Small molecule,VIGABATRIN,C=CC(N)CCC(=O)O +1963.0,CHEMBL90555,Small molecule,VINCRISTINE,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 +1974.0,CHEMBL1082,Small molecule,AMOXICILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O +1992.0,CHEMBL313972,Small molecule,MASOPROCOL,C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1 +2010.0,CHEMBL314854,Small molecule,FINGOLIMOD,CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1 +1961.0,CHEMBL1085,Small molecule,ACETOPHENAZINE,CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2 +1982.0,CHEMBL1086,Small molecule,DIBUCAINE,CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1 +1960.0,CHEMBL1087,Small molecule,MEPIVACAINE,Cc1cccc(C)c1NC(=O)C1CCCCN1C +1970.0,CHEMBL1088,Small molecule,MESORIDAZINE,CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21 +1961.0,CHEMBL1089,Small molecule,PHENELZINE,NNCCc1ccccc1 +1976.0,CHEMBL1090,Small molecule,VIDARABINE,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O +2016.0,CHEMBL90593,Small molecule,PRASTERONE,C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 +1951.0,CHEMBL1091,Small molecule,HYDROCORTISONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +1949.0,CHEMBL1092,Small molecule,TRIHEXYPHENIDYL HYDROCHLORIDE,Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1 +2000.0,CHEMBL1093,Small molecule,ARTICAINE,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC +1993.0,CHEMBL1094,Small molecule,FELBAMATE,NC(=O)OCC(COC(N)=O)c1ccccc1 +1957.0,CHEMBL1095,Small molecule,ETHOTOIN,CCN1C(=O)NC(c2ccccc2)C1=O +1996.0,CHEMBL1096,Small molecule,AMLEXANOX,CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1 +1972.0,CHEMBL1098,Small molecule,BUPIVACAINE,CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C +2011.0,CHEMBL93268,Small molecule,SODIUM NITRITE,O=N[O-].[Na+] +1949.0,CHEMBL1100,Small molecule,PARAMETHADIONE,CCC1(C)OC(=O)N(C)C1=O +1959.0,CHEMBL1101,Small molecule,BIPERIDEN,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 +1976.0,CHEMBL1102,Small molecule,GLUTETHIMIDE,CCC1(c2ccccc2)CCC(=O)NC1=O +1958.0,CHEMBL1103,Small molecule,FURAZOLIDONE,O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1 +1951.0,CHEMBL1104,Small molecule,EDROPHONIUM,CC[N+](C)(C)c1cccc(O)c1 +2003.0,CHEMBL1106,Small molecule,EPINASTINE,NC1=NCC2c3ccccc3Cc3ccccc3N12 +1992.0,CHEMBL1107,Small molecule,HALOFANTRINE,CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12 +1970.0,CHEMBL1108,Small molecule,DROPERIDOL,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1 +1982.0,CHEMBL1109,Small molecule,SULFAPHENAZOLE,Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1 +2000.0,CHEMBL1110,Small molecule,ALOSETRON,Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O +2007.0,CHEMBL1111,Small molecule,AMBRISENTAN,COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O +2002.0,CHEMBL1112,Small molecule,ARIPIPRAZOLE,O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1 +1980.0,CHEMBL1113,Small molecule,AMOXAPINE,Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2 +1955.0,CHEMBL1115,Small molecule,PYRIDOSTIGMINE,CN(C)C(=O)Oc1ccc[n+](C)c1 +1997.0,CHEMBL1116,Small molecule,RALOXIFENE HYDROCHLORIDE,Cl.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 +1990.0,CHEMBL1117,Small molecule,IDARUBICIN,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O +1996.0,CHEMBL95889,Small molecule,BETAINE,C[N+](C)(C)CC(=O)O +2008.0,CHEMBL1118,Small molecule,DESVENLAFAXINE,CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1 +2008.0,CHEMBL317052,Small molecule,REGADENOSON,CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1 +2013.0,CHEMBL99946,Small molecule,LEVOMILNACIPRAN,CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN +1967.0,CHEMBL100116,Small molecule,PENTAZOCINE,CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C +1950.0,CHEMBL1123,Small molecule,DICYCLOMINE,CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1 +1988.0,CHEMBL1126,Small molecule,PENICILLIN G SODIUM,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+] +1951.0,CHEMBL1128,Small molecule,EDROPHONIUM CHLORIDE,CC[N+](C)(C)c1cccc(O)c1.[Cl-] +1980.0,CHEMBL1129,Small molecule,TRIFLURIDINE,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F +1996.0,CHEMBL1131,Small molecule,ACITRETIN,COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C +1975.0,CHEMBL1133,Small molecule,OXYBUTYNIN CHLORIDE,CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl +1982.0,CHEMBL1134,Small molecule,DECAMETHONIUM BROMIDE,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C.[Br-].[Br-] +2004.0,CHEMBL1136,Small molecule,TELITHROMYCIN,CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C +2002.0,CHEMBL1138,Small molecule,EZETIMIBE,O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1 +1995.0,CHEMBL1139,Small molecule,EPOPROSTENOL,CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)O[C@H]2C[C@H]1O +2018.0,CHEMBL110458,Small molecule,MIGALASTAT,OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O +2008.0,CHEMBL108545,Small molecule,METHYL SALICYLATE,COC(=O)c1ccccc1O +1979.0,CHEMBL1141,Small molecule,POTASSIUM IODIDE,[I-].[K+] +1991.0,CHEMBL1144,Small molecule,PRAVASTATIN,CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21 +1993.0,CHEMBL1148,Small molecule,TORSEMIDE,Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1 +1985.0,CHEMBL1149,Small molecule,LEVOCARNITINE,C[N+](C)(C)C[C@H](O)CC(=O)[O-] +1955.0,CHEMBL1152,Small molecule,PREDNISOLONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +1973.0,CHEMBL113178,Small molecule,SELENOMETHIONINE,C[Se]CC[C@H](N)C(=O)O +2003.0,CHEMBL325041,Small molecule,BORTEZOMIB,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O +1989.0,CHEMBL1159,Small molecule,PINACIDIL,CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C +1987.0,CHEMBL1161,Small molecule,MOMETASONE FUROATE,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl +1962.0,CHEMBL1162,Small molecule,NORETHINDRONE,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C +2003.0,CHEMBL1163,Small molecule,ATAZANAVIR,COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C +1995.0,CHEMBL1165,Small molecule,MOEXIPRIL,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O +2000.0,CHEMBL1166,Small molecule,ARGATROBAN,CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1 +1971.0,CHEMBL1167,Small molecule,SPECTINOMYCIN,CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O +1991.0,CHEMBL1168,Small molecule,RAMIPRIL,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21 +1987.0,CHEMBL419213,Small molecule,LISINOPRIL,NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.O.O +1950.0,CHEMBL1169,Small molecule,AMINOSALICYLIC ACID,Nc1ccc(C(=O)O)c(O)c1 +1974.0,CHEMBL1170,Small molecule,TESTOSTERONE PROPIONATE,CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C +2018.0,CHEMBL117287,Small molecule,PRUCALOPRIDE,COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1 +2001.0,CHEMBL1172,Small molecule,DESLORATADINE,Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1 +2004.0,CHEMBL1175,Small molecule,DULOXETINE,CNCC[C@H](Oc1cccc2ccccc12)c1cccs1 +1975.0,CHEMBL1177,Small molecule,PEMOLINE,NC1=NC(=O)C(c2ccccc2)O1 +2008.0,CHEMBL117785,Small molecule,TETRABENAZINE,COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2 +2017.0,CHEMBL71595,Small molecule,HYDROGEN PEROXIDE,OO +1973.0,CHEMBL1184,Small molecule,ACETYLCHOLINE CHLORIDE,CC(=O)OCC[N+](C)(C)C.[Cl-] +1997.0,CHEMBL1185,Small molecule,ZOLMITRIPTAN,CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 +1982.0,CHEMBL1190,Small molecule,DECAMETHONIUM,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C +1945.0,CHEMBL339427,Small molecule,TUBOCURARINE,COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C +1953.0,CHEMBL1191,Small molecule,SULFAMETHIZOLE,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 +1994.0,CHEMBL1193,Small molecule,PHENIRAMINE,CN(C)CCC(c1ccccc1)c1ccccn1 +1965.0,CHEMBL1194,Small molecule,PRILOCAINE,CCCNC(C)C(=O)Nc1ccccc1C +1982.0,CHEMBL1195,Small molecule,PROPOXYCAINE,CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC +1953.0,CHEMBL1196,Small molecule,PROPARACAINE,CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N +1982.0,CHEMBL1197,Small molecule,HEXYLCAINE,CC(CNC1CCCCC1)OC(=O)c1ccccc1 +1976.0,CHEMBL1198,Small molecule,PRAMOXINE,CCCCOc1ccc(OCCCN2CCOCC2)cc1 +1982.0,CHEMBL1200,Small molecule,BENOXINATE,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N +1967.0,CHEMBL1201,Small molecule,THIOTHIXENE,CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1 +1987.0,CHEMBL1202,Small molecule,CIPROFLOXACIN HYDROCHLORIDE,Cl.O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O +1997.0,CHEMBL1205,Small molecule,NELFINAVIR MESYLATE,CS(=O)(=O)O.Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C +1982.0,CHEMBL1206,Small molecule,ETHOPROPAZINE,CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21 +1980.0,CHEMBL1208,Small molecule,CINOXACIN,CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 +2015.0,CHEMBL334966,Small molecule,CANGRELOR,CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O +1982.0,CHEMBL340978,Small molecule,BENOXAPROFEN,CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1 +1952.0,CHEMBL1215,Small molecule,PHENYLEPHRINE,CNC[C@H](O)c1cccc(O)c1 +2005.0,CHEMBL1218,Small molecule,RAMELTEON,CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3 +1999.0,CHEMBL1219,Small molecule,RABEPRAZOLE,COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C +2004.0,CHEMBL1220,Small molecule,TINIDAZOLE,CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C +1985.0,CHEMBL1221,Small molecule,SULCONAZOLE,Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 +1947.0,CHEMBL1223,Small molecule,PENICILLIN G POTASSIUM,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[K+] +1994.0,CHEMBL1224,Small molecule,ACRIVASTINE,Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1 +2009.0,CHEMBL344159,Small molecule,TOLVAPTAN,Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1 +1960.0,CHEMBL1228,Small molecule,OXYPHENBUTAZONE,CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O +1999.0,CHEMBL1229,Small molecule,OSELTAMIVIR,CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1 +2014.0,CHEMBL139367,Small molecule,PERAMIVIR,CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N +1975.0,CHEMBL1231,Small molecule,OXYBUTYNIN,CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 +2001.0,CHEMBL1232,Small molecule,ERTAPENEM SODIUM,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12.[Na+] +1959.0,CHEMBL1233,Small molecule,CARISOPRODOL,CCCC(C)(COC(N)=O)COC(=O)NC(C)C +1968.0,CHEMBL1234,Small molecule,DEFEROXAMINE MESYLATE,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN.CS(=O)(=O)O +1987.0,CHEMBL1237,Small molecule,LISINOPRIL,NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O +1995.0,CHEMBL1238,Small molecule,AZELAIC ACID,O=C(O)CCCCCCCC(=O)O +1976.0,CHEMBL1239,Small molecule,BENZYL BENZOATE,O=C(OCc1ccccc1)c1ccccc1 +1953.0,CHEMBL1240,Small molecule,PROPANTHELINE BROMIDE,CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C.[Br-] +1948.0,CHEMBL1241,Small molecule,TRIPELENNAMINE,CN(C)CCN(Cc1ccccc1)c1ccccn1 +1987.0,CHEMBL1242,Small molecule,PHENAZOPYRIDINE,Nc1ccc(/N=N/c2ccccc2)c(N)n1 +1945.0,CHEMBL1243,Small molecule,SULFABENZAMIDE,Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1 +1982.0,CHEMBL1245,Small molecule,TRIMETHAPHAN CAMSYLATE,CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1 +1979.0,CHEMBL1256,Small molecule,ISOFLURANE,FC(F)OC(Cl)C(F)(F)F +2015.0,CHEMBL142438,Small molecule,NITROGEN,N#N +1972.0,CHEMBL1257,Small molecule,ENFLURANE,FC(F)OC(F)(F)C(F)Cl +1982.0,CHEMBL1259,Small molecule,METOCURINE,COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3 +1982.0,CHEMBL1261,Small molecule,CITRIC ACID,O=C(O)CC(O)(CC(=O)O)C(=O)O +1988.0,CHEMBL1262,Small molecule,OXICONAZOLE,Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 +1994.0,CHEMBL1263,Small molecule,SALMETEROL,OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O +1996.0,CHEMBL1265,Small molecule,ADAPALENE,COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2 +1979.0,CHEMBL1266,Small molecule,TETRAHYDROZOLINE,c1ccc2c(c1)CCCC2C1=NCCN1 +1982.0,CHEMBL1271,Small molecule,PENTOLINIUM,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1 +1997.0,CHEMBL1272,Small molecule,REPAGLINIDE,CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O +1996.0,CHEMBL1274,Small molecule,NILUTAMIDE,CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O +1988.0,CHEMBL1275,Small molecule,PERGOLIDE MESYLATE,CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O +1998.0,CHEMBL1278,Small molecule,NARATRIPTAN,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1 +2001.0,CHEMBL1279,Small molecule,FROVATRIPTAN,CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1 +1981.0,CHEMBL1280,Small molecule,VERAPAMIL HYDROCHLORIDE,COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.Cl +1997.0,CHEMBL1282,Small molecule,IMIQUIMOD,CC(C)Cn1cnc2c(N)nc3ccccc3c21 +1999.0,CHEMBL1286,Small molecule,LEVETIRACETAM,CC[C@@H](C(N)=O)N1CCCC1=O +1982.0,CHEMBL1289,Small molecule,HALOPROGIN,Clc1cc(Cl)c(OCC#CI)cc1Cl +1987.0,CHEMBL1290,Small molecule,PENBUTOLOL,CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1 +1989.0,CHEMBL1291,Small molecule,METIPRANOLOL,CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C +1986.0,CHEMBL1292,Small molecule,CLOFAZIMINE,CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 +1950.0,CHEMBL1294,Small molecule,QUINIDINE,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 +1985.0,CHEMBL1295,Small molecule,BUTOCONAZOLE,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1 +1988.0,CHEMBL1296,Small molecule,CEFOTIAM,CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1 +1976.0,CHEMBL1297,Small molecule,FENOPROFEN,CC(C(=O)O)c1cccc(Oc2ccccc2)c1 +1981.0,CHEMBL157101,Small molecule,KETOCONAZOLE,CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +2005.0,CHEMBL170,Small molecule,QUININE,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 +1953.0,CHEMBL1301,Small molecule,HYDROXYSTILBAMIDINE,N=C(N)c1ccc(/C=C/c2ccc(C(=N)N)cc2O)cc1 +2007.0,CHEMBL1303,Small molecule,ROTIGOTINE,CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1 +1994.0,CHEMBL1305,Small molecule,ANTAZOLINE,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1 +1987.0,CHEMBL1306,Small molecule,TERCONAZOLE,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +1997.0,CHEMBL1308,Small molecule,FOMEPIZOLE,Cc1cn[nH]c1 +1991.0,CHEMBL1311,Small molecule,ISOSORBIDE MONONITRATE,O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O +1988.0,CHEMBL1314,Small molecule,TIOPRONIN,CC(S)C(=O)NCC(=O)O +1987.0,CHEMBL1316,Small molecule,CARPROFEN,CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 +1969.0,CHEMBL1321,Small molecule,PROCARBAZINE,CNNCc1ccc(C(=O)NC(C)C)cc1 +2006.0,CHEMBL1323,Small molecule,DARUNAVIR,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +1998.0,CHEMBL1324,Small molecule,TOLCAPONE,Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1 +1974.0,CHEMBL1328,Small molecule,PENTAGASTRIN,CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O +2005.0,CHEMBL1336,Small molecule,SORAFENIB,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1 +2000.0,CHEMBL168815,Small molecule,CEVIMELINE,CC1OC2(CS1)CN1CCC2CC1 +2002.0,CHEMBL1337,Small molecule,NITISINONE,O=C1CCCC(=O)C1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] +2018.0,CHEMBL354077,Small molecule,AMIFAMPRIDINE,Nc1ccncc1N +2012.0,CHEMBL354541,Small molecule,LOMITAPIDE,O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1 +2003.0,CHEMBL1339,Small molecule,VARDENAFIL HYDROCHLORIDE,CCCc1nc(C)c2c(O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn12.Cl +2002.0,CHEMBL1342,Small molecule,OXYBATE,O=C(O)CCCO +1960.0,CHEMBL1345,Small molecule,GUANETHIDINE MONOSULFATE,N=C(N)NCCN1CCCCCCC1.O=S(=O)(O)O +2004.0,CHEMBL1346,Small molecule,DARIFENACIN,NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1 +1999.0,CHEMBL175247,Small molecule,ORLISTAT,CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O +2011.0,CHEMBL175691,Small molecule,RILPIVIRINE,Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1 +1995.0,CHEMBL1349,Small molecule,VALACYCLOVIR,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21 +2017.0,CHEMBL180022,Small molecule,NERATINIB,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C +1997.0,CHEMBL1350,Small molecule,TILUDRONIC ACID,O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O +2012.0,CHEMBL360328,Small molecule,LORCASERIN,C[C@H]1CNCCc2ccc(Cl)cc21 +1985.0,CHEMBL1353,Small molecule,SODIUM BICARBONATE,O=C([O-])O.[Na+] +1983.0,CHEMBL1354,Small molecule,SODIUM ACETATE,CC(=O)[O-].[Na+] +1983.0,CHEMBL1355,Small molecule,SODIUM CITRATE,O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+] +1987.0,CHEMBL1356,Small molecule,SODIUM BENZOATE,O=C([O-])c1ccccc1.[Na+] +2002.0,CHEMBL1358,Small molecule,FULVESTRANT,C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O +2001.0,CHEMBL1359,Small molecule,ERTAPENEM,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12 +1965.0,CHEMBL174,Small molecule,AMPICILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O +1982.0,CHEMBL360055,Small molecule,GALLAMINE,CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC +1983.0,CHEMBL1360,Small molecule,ATRACURIUM,COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC +1972.0,CHEMBL185073,Small molecule,PANCURONIUM,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1 +2006.0,CHEMBL1363,Small molecule,ARFORMOTEROL,COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1 +1985.0,CHEMBL1364,Small molecule,PYRIDOXINE,Cc1ncc(CO)c(CO)c1O +2009.0,CHEMBL184412,Small molecule,DRONEDARONE,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +1986.0,CHEMBL363295,Small molecule,TERODILINE,CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C +1983.0,CHEMBL1368,Small molecule,"SODIUM PHOSPHATE, MONOBASIC",O=P([O-])(O)O.[Na+] +1982.0,CHEMBL186314,Small molecule,SODIUM CARBONATE,O=C([O-])[O-].[Na+].[Na+] +2011.0,CHEMBL439849,Small molecule,VILAZODONE,N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1 +1994.0,CHEMBL1370,Small molecule,BUDESONIDE,CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 +1984.0,CHEMBL361506,Small molecule,PENTAMIDINE ISETHIONATE,N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO +1987.0,CHEMBL188952,Small molecule,PIRPROFEN,CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1 +1958.0,CHEMBL1371,Small molecule,CHLORZOXAZONE,O=c1[nH]c2cc(Cl)ccc2o1 +2020.0,CHEMBL361497,Small molecule,ARTESUNATE,C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 +2016.0,CHEMBL191083,Small molecule,METHYLENE BLUE,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 +2008.0,CHEMBL1372,Small molecule,OXIGLUTATIONE,N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O +1998.0,CHEMBL1373,Small molecule,MODAFINIL,NC(=O)C[S+]([O-])C(c1ccccc1)c1ccccc1 +2018.0,CHEMBL190461,Small molecule,CANNABIDIOL,C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O +2015.0,CHEMBL189963,Small molecule,PALBOCICLIB,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O +2000.0,CHEMBL1377,Small molecule,CHLOROGUANIDE,CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1 +1961.0,CHEMBL1378,Small molecule,THIETHYLPERAZINE,CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2 +2011.0,CHEMBL193240,Small molecule,ROFLUMILAST,O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 +1998.0,CHEMBL1380,Small molecule,ABACAVIR,Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1 +1998.0,CHEMBL1382,Small molecule,TOLTERODINE,Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1 +2021.0,CHEMBL426084,Small molecule,SAMIDORPHAN,NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C3 +1969.0,CHEMBL370143,Small molecule,PAROMOMYCIN,NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O +1973.0,CHEMBL1384,Small molecule,KANAMYCIN,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O +1961.0,CHEMBL1387,Small molecule,NORETHYNODREL,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C +1952.0,CHEMBL1388,Small molecule,MONOBENZONE,Oc1ccc(OCc2ccccc2)cc1 +1982.0,CHEMBL1389,Small molecule,LEVONORGESTREL,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC +1960.0,CHEMBL1393,Small molecule,SPIRONOLACTONE,CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12 +2021.0,CHEMBL363392,Small molecule,MARALIXIBAT,CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)[C@H]1O +1973.0,CHEMBL1395,Small molecule,METHYLTESTOSTERONE,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O +2011.0,CHEMBL198362,Small molecule,RIVAROXABAN,O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1 +2006.0,CHEMBL1396,Small molecule,VARENICLINE,c1cnc2cc3c(cc2n1)C1CNCC3C1 +1981.0,CHEMBL177,Small molecule,AMIKACIN,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O +2017.0,CHEMBL370805,Small molecule,COCAINE,COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C +2006.0,CHEMBL1397,Small molecule,POSACONAZOLE,CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O +1946.0,CHEMBL372795,Small molecule,STREPTOMYCIN,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O +1979.0,CHEMBL178,Small molecule,DAUNORUBICIN,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 +1995.0,CHEMBL1399,Small molecule,ANASTROZOLE,CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1 +2002.0,CHEMBL1401,Small molecule,NITAZOXANIDE,CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1 +2012.0,CHEMBL204656,Small molecule,ELVITEGRAVIR,COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C +2021.0,CHEMBL203321,Small molecule,BRINCIDOFOVIR,CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O +2006.0,CHEMBL1404,Small molecule,RANOLAZINE,COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1 +2014.0,CHEMBL206253,Small molecule,NETUPITANT,Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +1979.0,CHEMBL1405,Small molecule,ESTRONE,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O +2015.0,CHEMBL205596,Small molecule,CHOLIC ACID,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C +1994.0,CHEMBL1409,Small molecule,FLUVOXAMINE MALEATE,COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1.O=C(O)/C=C\C(=O)O +2019.0,CHEMBL207538,Small molecule,BREXANOLONE,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C +2016.0,CHEMBL211456,Small molecule,EPHEDRINE,CN[C@@H](C)[C@H](O)c1ccccc1 +1982.0,CHEMBL1413,Small molecule,CICLOPIROX,Cc1cc(C2CCCCC2)n(O)c(=O)c1 +2014.0,CHEMBL443052,Small molecule,TAVABOROLE,OB1OCc2cc(F)ccc21 +2013.0,CHEMBL211471,Small molecule,NEOSTIGMINE METHYLSULFATE,CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.COS(=O)(=O)[O-] +2000.0,CHEMBL215645,Small molecule,RIVASTIGMINE TARTRATE,CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1.O=C(O)C(O)C(O)C(=O)O +1965.0,CHEMBL378544,Small molecule,VINBLASTINE SULFATE,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O +1997.0,CHEMBL1419,Small molecule,SIBUTRAMINE,CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1 +1964.0,CHEMBL1420,Small molecule,PRALIDOXIME,C[n+]1ccccc1C=NO +2011.0,CHEMBL218394,Small molecule,BOCEPREVIR,CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C +2009.0,CHEMBL385517,Small molecule,SAXAGLIPTIN,N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2 +2006.0,CHEMBL1421,Small molecule,DASATINIB,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +2006.0,CHEMBL1422,Small molecule,SITAGLIPTIN,N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F +1984.0,CHEMBL1423,Small molecule,PIMOZIDE,O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 +1972.0,CHEMBL386630,Small molecule,TESTOSTERONE,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O +1953.0,CHEMBL1425,Small molecule,MERCAPTOPURINE,Sc1ncnc2nc[nH]c12 +1973.0,CHEMBL181,Small molecule,DIAZOXIDE,CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1 +1971.0,CHEMBL374478,Small molecule,RIFAMPIN,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C +1988.0,CHEMBL1428,Small molecule,NIMODIPINE,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1 +1958.0,CHEMBL384467,Small molecule,DEXAMETHASONE,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +1989.0,CHEMBL182,Small molecule,GANCICLOVIR,Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1 +1982.0,CHEMBL184,Small molecule,ACYCLOVIR,Nc1nc2c(ncn2COCCO)c(=O)[nH]1 +2006.0,CHEMBL374731,Small molecule,TELBIVUDINE,Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O +1994.0,CHEMBL218490,Small molecule,DORZOLAMIDE,CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 +1998.0,CHEMBL220491,Small molecule,BRINZOLAMIDE,CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 +1996.0,CHEMBL220492,Small molecule,TOPIRAMATE,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 +2012.0,CHEMBL221959,Small molecule,TOFACITINIB,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 +1962.0,CHEMBL185,Small molecule,FLUOROURACIL,O=c1[nH]cc(F)c(=O)[nH]1 +1970.0,CHEMBL1430,Small molecule,PENICILLAMINE,CC(C)(S)[C@@H](N)C(=O)O +1995.0,CHEMBL1431,Small molecule,METFORMIN,CN(C)C(=N)NC(=N)N +1953.0,CHEMBL376897,Small molecule,METHSCOPOLAMINE,C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12 +1967.0,CHEMBL1433,Small molecule,DOXYCYCLINE ANHYDROUS,C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21 +1971.0,CHEMBL1434,Small molecule,MINOCYCLINE,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O +1973.0,CHEMBL1435,Small molecule,CEFAZOLIN,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1 +1996.0,CHEMBL186,Small molecule,CEFEPIME,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1 +2005.0,CHEMBL222559,Small molecule,TIPRANAVIR,CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1 +1999.0,CHEMBL222813,Small molecule,ZANAMIVIR,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N +1993.0,CHEMBL1439,Small molecule,TAZOBACTAM SODIUM,C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+] +2005.0,CHEMBL376140,Small molecule,TIGECYCLINE,CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O +2012.0,CHEMBL376488,Small molecule,BEDAQUILINE,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 +2006.0,CHEMBL1440,Small molecule,TETRACYCLINE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12 +1965.0,CHEMBL1441,Small molecule,ETHIONAMIDE,CCc1cc(C(N)=S)ccn1 +2004.0,CHEMBL225072,Small molecule,PEMETREXED,Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1 +1952.0,CHEMBL389621,Small molecule,HYDROCORTISONE,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +1965.0,CHEMBL1443,Small molecule,NAFCILLIN,CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O +1997.0,CHEMBL1444,Small molecule,LETROZOLE,N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1 +1998.0,CHEMBL223228,Small molecule,EFAVIRENZ,O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1 +2013.0,CHEMBL227529,Small molecule,ALOGLIPTIN BENZOATE,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O.O=C(O)c1ccccc1 +1956.0,CHEMBL1445,Small molecule,FLUOXYMESTERONE,C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +2013.0,CHEMBL376359,Small molecule,ALOGLIPTIN,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O +1973.0,CHEMBL1446,Small molecule,KANAMYCIN SULFATE,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O.O=S(=O)(O)O +1964.0,CHEMBL1447,Small molecule,LINCOMYCIN,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1 +2019.0,CHEMBL227875,Small molecule,PRETOMANID,O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2 +1982.0,CHEMBL1448,Small molecule,NICLOSAMIDE,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O +1976.0,CHEMBL1449,Small molecule,TICARCILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O +1992.0,CHEMBL1450,Small molecule,ATOVAQUONE,O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21 +1987.0,CHEMBL189,Small molecule,MILRINONE,Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1 +1957.0,CHEMBL1451,Small molecule,TRIAMCINOLONE,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +1940.0,CHEMBL190,Small molecule,THEOPHYLLINE,Cn1c(=O)c2[nH]cnc2n(C)c1=O +1990.0,CHEMBL1454,Small molecule,LEVAMISOLE,c1ccc([C@H]2CN3CCSC3=N2)cc1 +1990.0,CHEMBL1455,Small molecule,ALTRETAMINE,CN(C)c1nc(N(C)C)nc(N(C)C)n1 +1995.0,CHEMBL1456,Small molecule,MYCOPHENOLATE MOFETIL,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2 +2017.0,CHEMBL396778,Small molecule,SAFINAMIDE,C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O +2015.0,CHEMBL231068,Small molecule,FLIBANSERIN,O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1 +2020.0,CHEMBL243712,Small molecule,AMISULPRIDE,CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC +2019.0,CHEMBL395091,Small molecule,ESKETAMINE,CN[C@]1(c2ccccc2Cl)CCCCC1=O +1991.0,CHEMBL1460,Small molecule,DIDANOSINE,O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1 +1971.0,CHEMBL1463,Small molecule,FLUCYTOSINE,Nc1nc(=O)[nH]cc1F +1954.0,CHEMBL1464,Small molecule,WARFARIN,CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O +1957.0,CHEMBL1465,Small molecule,PHENPROCOUMON,CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O +1944.0,CHEMBL1466,Small molecule,DICUMAROL,O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O +1984.0,CHEMBL233406,Small molecule,SODIUM SULFATE,O=S(=O)([O-])[O-].[Na+].[Na+] +1966.0,CHEMBL1467,Small molecule,ALLOPURINOL,Oc1ncnc2[nH]ncc12 +1992.0,CHEMBL444633,Small molecule,RIFABUTIN,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O +2012.0,CHEMBL231779,Small molecule,APIXABAN,COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1 +1996.0,CHEMBL1469,Small molecule,PHENYLBUTANOIC ACID,O=C(O)CCCc1ccccc1 +2018.0,CHEMBL437765,Small molecule,RIFAMYCIN,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C +2015.0,CHEMBL235668,Small molecule,TIPIRACIL,N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl +2003.0,CHEMBL1471,Small molecule,APREPITANT,C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +2011.0,CHEMBL237500,Small molecule,LINAGLIPTIN,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C +1990.0,CHEMBL1473,Small molecule,FLUTICASONE PROPIONATE,CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +1964.0,CHEMBL1475,Small molecule,TRIOXSALEN,Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1 +1997.0,CHEMBL1477,Small molecule,CERIVASTATIN,COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1 +1983.0,CHEMBL240597,Small molecule,CHENODIOL,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C +1976.0,CHEMBL1479,Small molecule,DANAZOL,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C +1991.0,CHEMBL1480,Small molecule,FELODIPINE,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl +1995.0,CHEMBL1481,Small molecule,GLIMEPIRIDE,CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O +2015.0,CHEMBL238804,Small molecule,SELEXIPAG,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 +1948.0,CHEMBL1482,Small molecule,BETHANECHOL,CC(C[N+](C)(C)C)OC(N)=O +1996.0,CHEMBL1483,Small molecule,ALBENDAZOLE,CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1 +1996.0,CHEMBL393220,Small molecule,ATORVASTATIN CALCIUM,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2] +1988.0,CHEMBL1484,Small molecule,NICARDIPINE,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1 +1995.0,CHEMBL191,Small molecule,LOSARTAN,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 +1998.0,CHEMBL192,Small molecule,SILDENAFIL,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12 +2011.0,CHEMBL398435,Small molecule,TICAGRELOR,CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1 +2001.0,CHEMBL1486,Small molecule,TENOFOVIR DISOPROXIL FUMARATE,CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C.O=C(O)/C=C/C(=O)O +1996.0,CHEMBL1487,Small molecule,ATORVASTATIN,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +1962.0,CHEMBL1488,Small molecule,URACIL MUSTARD,Oc1ncc(N(CCCl)CCCl)c(O)n1 +2004.0,CHEMBL1489,Small molecule,AZACITIDINE,Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 +1949.0,CHEMBL1490,Small molecule,TRIHEXYPHENIDYL,OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1 +1992.0,CHEMBL1491,Small molecule,AMLODIPINE,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl +1974.0,CHEMBL400599,Small molecule,BENFLUOREX,CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1 +1982.0,CHEMBL1492,Small molecule,DIPHENYLPYRALINE,CN1CCC(OC(c2ccccc2)c2ccccc2)CC1 +1970.0,CHEMBL1493,Small molecule,FLAVOXATE,Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O +1982.0,CHEMBL1495,Small molecule,OXYPHENCYCLIMINE,CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1 +1979.0,CHEMBL404849,Small molecule,SULOCTIDIL,CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1 +2003.0,CHEMBL1496,Small molecule,ROSUVASTATIN,CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O +1967.0,CHEMBL1497,Small molecule,BETAMETHASONE VALERATE,CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +1982.0,CHEMBL254219,Small molecule,DIGITOXIN,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O +1971.0,CHEMBL1501,Small molecule,FLUOCINONIDE,CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C +1984.0,CHEMBL398707,Small molecule,HYDROMORPHONE,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5 +1981.0,CHEMBL193,Small molecule,NIFEDIPINE,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-] +2000.0,CHEMBL1502,Small molecule,PANTOPRAZOLE,COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC +1989.0,CHEMBL1503,Small molecule,OMEPRAZOLE,COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1 +1960.0,CHEMBL1504,Small molecule,TRIAMCINOLONE ACETONIDE,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 +2001.0,CHEMBL1505,Small molecule,ALMOTRIPTAN,CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12 +1982.0,CHEMBL1506,Small molecule,CHLORAMPHENICOL PALMITATE,CCCCCCCCCCCCCCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1 +2002.0,CHEMBL1508,Small molecule,ESCITALOPRAM,CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 +2001.0,CHEMBL1509,Small molecule,DROSPIRENONE,C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12 +2002.0,CHEMBL1510,Small molecule,ELETRIPTAN,CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12 +2010.0,CHEMBL1511,Small molecule,ESTRADIOL VALERATE,CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C +1981.0,CHEMBL1512,Small molecule,FLUNISOLIDE,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 +1997.0,CHEMBL1513,Small molecule,IRBESARTAN,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 +1993.0,CHEMBL1514,Small molecule,LEVOMETHADYL ACETATE,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1 +1982.0,CHEMBL249837,Small molecule,METHACYCLINE,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12 +1950.0,CHEMBL1515,Small molecule,METHIMAZOLE,Cn1ccnc1S +1964.0,CHEMBL1517,Small molecule,OXYTETRACYCLINE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12 +1947.0,CHEMBL1518,Small molecule,PROPYLTHIOURACIL,CCCc1cc(=O)[nH]c(=S)[nH]1 +1996.0,CHEMBL1519,Small molecule,TRANDOLAPRIL,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21 +2003.0,CHEMBL1520,Small molecule,VARDENAFIL,CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12 +1999.0,CHEMBL1521,Small molecule,ZALEPLON,CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1 +2004.0,CHEMBL1522,Small molecule,ESZOPICLONE,CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1 +1986.0,CHEMBL1525,Small molecule,PERMETHRIN,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1 +2007.0,CHEMBL254316,Small molecule,RALTEGRAVIR,Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1 +2016.0,CHEMBL254468,Small molecule,FLUCICLOVINE F18,N[C@]1(C(=O)O)C[C@@H]([18F])C1 +2008.0,CHEMBL256087,Small molecule,MENTHOL,CC1CCC(C(C)C)C(O)C1 +1972.0,CHEMBL1528,Small molecule,SODIUM FLUORIDE,[F-].[Na+] +1967.0,CHEMBL1529,Small molecule,DIPHENIDOL HYDROCHLORIDE,Cl.OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1 +2007.0,CHEMBL255863,Small molecule,NILOTINIB,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +1973.0,CHEMBL403664,Small molecule,BLEOMYCIN,Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1)[C@@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1 +2009.0,CHEMBL259209,Small molecule,MILNACIPRAN,CCN(CC)C(=O)C1(c2ccccc2)CC1CN +2022.0,CHEMBL259571,Small molecule,TAPINAROF,CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O +2001.0,CHEMBL1531,Small molecule,ETONOGESTREL,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC +1963.0,CHEMBL1532,Small molecule,QUINETHAZONE,CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1 +1992.0,CHEMBL1533,Small molecule,DESOGESTREL,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3C(=C)C[C@@]21CC +1993.0,CHEMBL1534,Small molecule,RIBOFLAVIN,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C +1955.0,CHEMBL1535,Small molecule,HYDROXYCHLOROQUINE,CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12 +1941.0,CHEMBL1536,Small molecule,ERGOCALCIFEROL,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12 +1982.0,CHEMBL261772,Small molecule,MECLOCYCLINE SULFOSALICYLATE,C=C1c2c(Cl)ccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.O=C(O)c1cc(S(=O)(=O)O)ccc1O +1982.0,CHEMBL1537,Small molecule,AZLOCILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O +2001.0,CHEMBL1538,Small molecule,TENOFOVIR DISOPROXIL,CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C +1981.0,CHEMBL1539,Small molecule,SULFADOXINE,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC +1996.0,CHEMBL1540,Small molecule,PENCICLOVIR,Nc1nc(O)c2ncn(CCC(CO)CO)c2n1 +1989.0,CHEMBL1541,Small molecule,CEFIXIME,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1 +1968.0,CHEMBL1542,Small molecule,AZATHIOPRINE,Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12 +2010.0,CHEMBL260538,Small molecule,ULIPRISTAL ACETATE,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C +1956.0,CHEMBL1544,Small molecule,LIOTHYRONINE,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +2014.0,CHEMBL408513,Small molecule,BELINOSTAT,O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO +2008.0,CHEMBL270190,Small molecule,ALVIMOPAN,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1 +1969.0,CHEMBL1546,Small molecule,HYDROXYAMPHETAMINE,CC(N)Cc1ccc(O)cc1 +1985.0,CHEMBL1547,Small molecule,THIAMINE,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1 +2011.0,CHEMBL271227,Small molecule,ABIRATERONE ACETATE,CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1 +1950.0,CHEMBL404520,Small molecule,CHLORTETRACYCLINE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12 +1955.0,CHEMBL1549,Small molecule,HYDROCORTISONE CYPIONATE,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 +2014.0,CHEMBL429910,Small molecule,DAPAGLIFLOZIN,CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 +1987.0,CHEMBL1551,Small molecule,URSODIOL,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C +2015.0,CHEMBL406393,Small molecule,DEOXYCHOLIC ACID,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C +2022.0,CHEMBL272427,Small molecule,TAURURSODIOL,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C +2001.0,CHEMBL1555,Small molecule,GALANTAMINE HYDROBROMIDE,Br.COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2 +1985.0,CHEMBL196,Small molecule,ASCORBIC ACID,O=C1O[C@H]([C@@H](O)CO)C(O)=C1O +1974.0,CHEMBL1557,Small molecule,DOPAMINE HYDROCHLORIDE,Cl.NCCc1ccc(O)c(O)c1 +1976.0,CHEMBL1558,Small molecule,PRAZOSIN HYDROCHLORIDE,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC.Cl +1974.0,CHEMBL1559,Small molecule,MICONAZOLE NITRATE,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O +1964.0,CHEMBL450895,Small molecule,NYSTATIN,C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O +1981.0,CHEMBL1560,Small molecule,CAPTOPRIL,C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O +1960.0,CHEMBL517712,Small molecule,ATROPINE,CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2 +1996.0,CHEMBL1561,Small molecule,MIGLITOL,OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO +1979.0,CHEMBL1563,Small molecule,DAUNORUBICIN HYDROCHLORIDE,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl +1981.0,CHEMBL511142,Small molecule,BUPRENORPHINE,CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 +1982.0,CHEMBL1564,Small molecule,DIPHENYLPYRALINE HYDROCHLORIDE,CN1CCC(OC(c2ccccc2)c2ccccc2)CC1.Cl +2017.0,CHEMBL529437,Small molecule,COCAINE HYDROCHLORIDE,COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C.Cl +2015.0,CHEMBL471737,Small molecule,IVABRADINE,COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2 +2006.0,CHEMBL1567,Small molecule,SUNITINIB MALATE,CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.O=C(O)C[C@H](O)C(=O)O +2013.0,CHEMBL501849,Small molecule,SIMEPREVIR,COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C +1968.0,CHEMBL1569,Small molecule,AMANTADINE HYDROCHLORIDE,Cl.NC12CC3CC(CC(C3)C1)C2 +1982.0,CHEMBL1570,Small molecule,SULFOXONE,O=S(O)CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)O)cc2)cc1 +1992.0,CHEMBL452231,Small molecule,TENIPOSIDE,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O +1969.0,CHEMBL1571,Small molecule,TESTOLACTONE,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)OC(=O)CC[C@@H]12 +1978.0,CHEMBL462394,Small molecule,METRIZAMIDE,CC(=O)Nc1c(I)c(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c(I)c(N(C)C(C)=O)c1I +1983.0,CHEMBL1572,Small molecule,NETILMICIN,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O +1959.0,CHEMBL1574,Small molecule,PHENTERMINE,CC(C)(N)Cc1ccccc1 +1982.0,CHEMBL1576,Small molecule,ETHINAMATE,C#CC1(OC(N)=O)CCCCC1 +1960.0,CHEMBL1577,Small molecule,METHYCLOTHIAZIDE,CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O +1962.0,CHEMBL1578,Small molecule,ANISOTROPINE METHYLBROMIDE,CCCC(CCC)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C.[Br-] +1991.0,CHEMBL1580,Small molecule,PENTOSTATIN,OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)C[C@@H]1O +1993.0,CHEMBL1581,Small molecule,PERINDOPRIL,CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC +1980.0,CHEMBL1583,Small molecule,BACAMPICILLIN,CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C +1969.0,CHEMBL1584,Small molecule,PIPERACETAZINE,CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2 +1966.0,CHEMBL1585,Small molecule,PIPOBROMAN,O=C(CCBr)N1CCN(C(=O)CCBr)CC1 +1961.0,CHEMBL1587,Small molecule,POLYTHIAZIDE,CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O +2008.0,CHEMBL487253,Small molecule,BENDAMUSTINE,Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21 +1985.0,CHEMBL1588,Small molecule,THIAMINE,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.[Cl-] +1964.0,CHEMBL1589,Small molecule,ACETOHEXAMIDE,CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1 +1963.0,CHEMBL1590,Small molecule,PSEUDOEPHEDRINE,CN[C@@H](C)[C@@H](O)c1ccccc1 +1960.0,CHEMBL1591,Small molecule,DEMECLOCYCLINE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12 +1991.0,CHEMBL1592,Small molecule,QUINAPRIL,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O +1993.0,CHEMBL1594,Small molecule,PANTOTHENIC ACID,CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O +1983.0,CHEMBL1595,Small molecule,DIHYDROCODEINE,COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341 +2019.0,CHEMBL462605,Small molecule,PITOLISANT,Clc1ccc(CCCOCCCN2CCCCC2)cc1 +1972.0,CHEMBL1596,Small molecule,CARBENICILLIN INDANYL,CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)O +1946.0,CHEMBL1597,Small molecule,DIMERCAPROL,OCC(S)CS +1974.0,CHEMBL1599,Small molecule,CEPHAPIRIN,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1 +1984.0,CHEMBL1601,Small molecule,CEFONICID,O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12 +1974.0,CHEMBL1604,Small molecule,CEPHRADINE,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1 +1995.0,CHEMBL1605,Small molecule,CEFTIBUTEN,Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1 +1953.0,CHEMBL454950,Small molecule,TETRACYCLINE HYDROCHLORIDE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.Cl +1996.0,CHEMBL1607,Small molecule,TOPOTECAN HYDROCHLORIDE,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1.Cl +2008.0,CHEMBL461101,Small molecule,ELTROMBOPAG,CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O +1985.0,CHEMBL474579,Small molecule,CEFOTETAN,CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 +2014.0,CHEMBL514800,Small molecule,APREMILAST,CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC +1956.0,CHEMBL1611,Small molecule,PHENYTOIN SODIUM,O=C1N=C([O-])NC1(c1ccccc1)c1ccccc1.[Na+] +2017.0,CHEMBL512351,Small molecule,BETRIXABAN,COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1 +2012.0,CHEMBL473417,Small molecule,VISMODEGIB,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1 +2007.0,CHEMBL491571,Small molecule,DORIPENEM,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12 +1974.0,CHEMBL359744,Small molecule,DOXORUBICIN HYDROCHLORIDE,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl +1982.0,CHEMBL1614,Small molecule,DESLANOSIDE,C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1 +2004.0,CHEMBL1616,Small molecule,APOMORPHINE HYDROCHLORIDE,CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl +2004.0,CHEMBL1617,Small molecule,RIFAXIMIN,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C +1978.0,CHEMBL1618,Small molecule,CEFAMANDOLE NAFATE,Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](OC=O)c3ccccc3)[C@H]2SC1.[Na+] +1993.0,CHEMBL1619,Small molecule,CLADRIBINE,Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +1946.0,CHEMBL1620,Small molecule,DIPHENHYDRAMINE HYDROCHLORIDE,CN(C)CCOC(c1ccccc1)c1ccccc1.Cl +2006.0,CHEMBL1621,Small molecule,PALIPERIDONE,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O +1956.0,CHEMBL524004,Small molecule,MEPENZOLATE,C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1 +1957.0,CHEMBL1623,Small molecule,MECLIZINE,Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1 +2000.0,CHEMBL1624,Small molecule,LEVOTHYROXINE,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O +1992.0,CHEMBL1625,Small molecule,OXYBENZONE,COc1ccc(C(=O)c2ccccc2)c(O)c1 +1977.0,CHEMBL1626,Small molecule,CLEMASTINE,CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1 +2014.0,CHEMBL521686,Small molecule,OLAPARIB,O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1 +2007.0,CHEMBL518520,Small molecule,RALTEGRAVIR POTASSIUM,Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n2C)o1.[K+] +1974.0,CHEMBL1632,Small molecule,CEPHALOTHIN SODIUM,CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1.[Na+] +1999.0,CHEMBL1633,Small molecule,KETOTIFEN FUMARATE,CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.O=C(O)/C=C/C(=O)O +1996.0,CHEMBL1637,Small molecule,GEMCITABINE HYDROCHLORIDE,Cl.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +2007.0,CHEMBL1639,Small molecule,ALISKIREN,COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC +2004.0,CHEMBL1640,Small molecule,TRYPAN BLUE,Cc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(N)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(N)c2c1O.[Na+].[Na+].[Na+].[Na+] +1960.0,CHEMBL1641,Small molecule,HYDROCORTISONE PHOSPHORIC ACID,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)(O)O +1962.0,CHEMBL485253,Small molecule,METHYSERGIDE,CCC(CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1 +2001.0,CHEMBL1642,Small molecule,IMATINIB MESYLATE,CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +1985.0,CHEMBL1643,Small molecule,RIBAVIRIN,NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1 +1978.0,CHEMBL1644,Small molecule,CEFADROXIL,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1 +1977.0,CHEMBL494753,Small molecule,ESTRONE SULFURIC ACID,C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O +1959.0,CHEMBL1646,Small molecule,INDOCYANINE GREEN,CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.[Na+] +1990.0,CHEMBL1648,Small molecule,ISRADIPINE,COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12 +2014.0,CHEMBL493982,Small molecule,VORAPAXAR,CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1 +1950.0,CHEMBL1650,Small molecule,CORTISONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C +2009.0,CHEMBL477772,Small molecule,PAZOPANIB,Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O +1956.0,CHEMBL1652,Small molecule,AMBENONIUM,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl +1963.0,CHEMBL501867,Small molecule,VINCRISTINE SULFATE,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O +1994.0,CHEMBL1653,Small molecule,PHENIRAMINE MALEATE,CN(C)CCC(c1ccccc1)c1ccccn1.O=C(O)/C=C\C(=O)O +2015.0,CHEMBL450449,Small molecule,TRABECTEDIN,COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4 +1998.0,CHEMBL1654,Small molecule,RISEDRONATE SODIUM,O=P([O-])(O)C(O)(Cc1cccnc1)P(=O)(O)O.[Na+] +1997.0,CHEMBL1655,Small molecule,TOREMIFENE,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1 +1997.0,CHEMBL1657,Small molecule,TAZAROTENE,CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1 +2007.0,CHEMBL1658,Small molecule,RETAPAMULIN,C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O +1950.0,CHEMBL1659,Small molecule,CHLORPHENIRAMINE MALEATE,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O +2009.0,CHEMBL507870,Small molecule,TELAVANCIN,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)c(CNCP(=O)(O)O)c(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O +2001.0,CHEMBL499808,Small molecule,CASPOFUNGIN,CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O +2010.0,CHEMBL501122,Small molecule,CEFTAROLINE FOSAMIL,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(NP(=O)(O)O)n1 +1998.0,CHEMBL1660,Small molecule,RIFAPENTINE,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C +2020.0,CHEMBL1661,Small molecule,LACTITOL,OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO +2017.0,CHEMBL498847,Small molecule,SECNIDAZOLE,Cc1ncc([N+](=O)[O-])n1CC(C)O +2001.0,CHEMBL1663,Small molecule,PERFLUTREN,FC(F)(F)C(F)(F)C(F)(F)F +2013.0,CHEMBL523299,Small molecule,UMECLIDINIUM BROMIDE,OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2.[Br-] +2015.0,CHEMBL483254,Small molecule,PANOBINOSTAT,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1 +2003.0,CHEMBL1664,Small molecule,FOSAMPRENAVIR,CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 +2005.0,CHEMBL457547,Small molecule,MICAFUNGIN,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1 +1956.0,CHEMBL1668,Small molecule,RESCINNAMINE,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC +1982.0,CHEMBL459265,Small molecule,HEXAMETHYL PARAROSANILINE,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 +1970.0,CHEMBL1670,Small molecule,MITOTANE,Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1 +1967.0,CHEMBL1671,Small molecule,PROPRANOLOL HYDROCHLORIDE,CC(C)NCC(O)COc1cccc2ccccc12.Cl +2001.0,CHEMBL454446,Small molecule,CEFDITOREN PIVOXIL,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 +2007.0,CHEMBL1676,Small molecule,FLUTICASONE FUROATE,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF +1993.0,CHEMBL1677,Small molecule,TACRINE HYDROCHLORIDE,Cl.Nc1c2c(nc3ccccc13)CCCC2 +1996.0,CHEMBL1678,Small molecule,DONEPEZIL HYDROCHLORIDE,COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl +1982.0,CHEMBL507674,Small molecule,CEFOPERAZONE,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O +1952.0,CHEMBL1679,Small molecule,LEUCOVORIN,Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O +1984.0,CHEMBL1681,Small molecule,IODOHIPPURATE,O=C(O)CNC(=O)c1ccccc1I +1982.0,CHEMBL1683,Small molecule,HYDROCORTISONE BUTYRATE,CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +2018.0,CHEMBL502182,Small molecule,ELAGOLIX SODIUM,COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)[O-])c3ccccc3)c2=O)c1F.[Na+] +1959.0,CHEMBL1684,Small molecule,BENDROFLUMETHIAZIDE,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O +1989.0,CHEMBL1685,Small molecule,DEZOCINE,C[C@@]12CCCCC[C@@H](Cc3ccc(O)cc31)[C@@H]2N +2021.0,CHEMBL515408,Small molecule,MARIBAVIR,CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O +2016.0,CHEMBL484785,Small molecule,CRISABOROLE,N#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1 +2014.0,CHEMBL502835,Small molecule,NINTEDANIB,COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1 +1985.0,CHEMBL1689,Small molecule,TOLAZOLINE HYDROCHLORIDE,Cl.c1ccc(CC2=NCCN2)cc1 +1955.0,CHEMBL1690,Small molecule,HYDROXYCHLOROQUINE SULFATE,CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=S(=O)(O)O +1989.0,CHEMBL535650,Small molecule,MEFLOQUINE HYDROCHLORIDE,Cl.OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1 +1985.0,CHEMBL1691,Small molecule,BETAXOLOL HYDROCHLORIDE,CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1.Cl +1953.0,CHEMBL542541,Small molecule,HYDRALAZINE HYDROCHLORIDE,Cl.NNc1nncc2ccccc12 +2010.0,CHEMBL544665,Small molecule,FINGOLIMOD HYDROCHLORIDE,CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1.Cl +1959.0,CHEMBL1692,Small molecule,IMIPRAMINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2CCc2ccccc21.Cl +1959.0,CHEMBL1693,Small molecule,DIETHYLPROPION HYDROCHLORIDE,CCN(CC)C(C)C(=O)c1ccccc1.Cl +1991.0,CHEMBL1694,Small molecule,BENAZEPRIL HYDROCHLORIDE,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O.Cl +1997.0,CHEMBL1695,Small molecule,TIAGABINE HYDROCHLORIDE,Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C.Cl +1964.0,CHEMBL1696,Small molecule,DESIPRAMINE HYDROCHLORIDE,CNCCCN1c2ccccc2CCc2ccccc21.Cl +1982.0,CHEMBL1697,Small molecule,DILTIAZEM HYDROCHLORIDE,COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.Cl +1985.0,CHEMBL1698,Small molecule,BUPROPION HYDROCHLORIDE,CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.Cl +2003.0,CHEMBL1699,Small molecule,MEMANTINE HYDROCHLORIDE,CC12CC3CC(C)(C1)CC(N)(C3)C2.Cl +1992.0,CHEMBL1700,Small molecule,SOTALOL HYDROCHLORIDE,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1.Cl +1942.0,CHEMBL1701,Small molecule,MEPERIDINE HYDROCHLORIDE,CCOC(=O)C1(c2ccccc2)CCN(C)CC1.Cl +2002.0,CHEMBL1702,Small molecule,ATOMOXETINE HYDROCHLORIDE,CNCC[C@@H](Oc1ccccc1C)c1ccccc1.Cl +1995.0,CHEMBL1703,Small molecule,METFORMIN HYDROCHLORIDE,CN(C)C(=N)NC(=N)N.Cl +1974.0,CHEMBL1705,Small molecule,CLONIDINE HYDROCHLORIDE,Cl.Clc1cccc(Cl)c1NC1=NCCN1 +1971.0,CHEMBL1706,Small molecule,NAPHAZOLINE HYDROCHLORIDE,Cl.c1ccc2c(CC3=NCCN3)cccc2c1 +1976.0,CHEMBL1707,Small molecule,LOPERAMIDE HYDROCHLORIDE,CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1.Cl +1992.0,CHEMBL1708,Small molecule,PAROXETINE HYDROCHLORIDE,Cl.Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1 +1991.0,CHEMBL1709,Small molecule,SERTRALINE HYDROCHLORIDE,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl +1993.0,CHEMBL535396,Small molecule,RIMANTADINE HYDROCHLORIDE,CC(N)C12CC3CC(CC(C3)C1)C2.Cl +1956.0,CHEMBL1711,Small molecule,ISOPROTERENOL HYDROCHLORIDE,CC(C)NCC(O)c1ccc(O)c(O)c1.Cl +1957.0,CHEMBL1713,Small molecule,CHLORPROMAZINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.Cl +1970.0,CHEMBL1714,Small molecule,KETAMINE HYDROCHLORIDE,CNC1(c2ccccc2Cl)CCCCC1=O.Cl +1999.0,CHEMBL1715,Small molecule,PIOGLITAZONE HYDROCHLORIDE,CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.Cl +1961.0,CHEMBL1716,Small molecule,CYPROHEPTADINE HYDROCHLORIDE,CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1.Cl +1991.0,CHEMBL1717,Small molecule,TICLOPIDINE HYDROCHLORIDE,Cl.Clc1ccccc1CN1CCc2sccc2C1 +1971.0,CHEMBL1718,Small molecule,NALOXONE HYDROCHLORIDE,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.Cl +1986.0,CHEMBL539770,Small molecule,TERODILINE HYDROCHLORIDE,CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C.Cl +1996.0,CHEMBL1719,Small molecule,OLOPATADINE HYDROCHLORIDE,CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21.Cl +2003.0,CHEMBL1720,Small molecule,PALONOSETRON HYDROCHLORIDE,Cl.O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2 +1955.0,CHEMBL1722,Small molecule,METHYLPHENIDATE HYDROCHLORIDE,COC(=O)C(c1ccccc1)C1CCCCN1.Cl +2003.0,CHEMBL1723,Small molecule,ALFUZOSIN HYDROCHLORIDE,COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC.Cl +1956.0,CHEMBL1724,Small molecule,MEPENZOLATE BROMIDE,C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-] +1995.0,CHEMBL1725,Small molecule,IOPROMIDE,COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I +1995.0,CHEMBL1726,Small molecule,NISOLDIPINE,COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-] +1971.0,CHEMBL1727,Small molecule,CEPHALEXIN,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1 +1992.0,CHEMBL1728,Small molecule,LOMEFLOXACIN HYDROCHLORIDE,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21.Cl +1993.0,CHEMBL1729,Small molecule,CISAPRIDE,COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC +1981.0,CHEMBL1730,Small molecule,CEFOTAXIME,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 +1981.0,CHEMBL1731,Small molecule,MEZLOCILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O +1946.0,CHEMBL1732,Small molecule,DIHYDROERGOTAMINE,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +1969.0,CHEMBL564085,Small molecule,TROLEANDOMYCIN,CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O +1994.0,CHEMBL553025,Small molecule,VINORELBINE,CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2 +2010.0,CHEMBL539697,Small molecule,DABIGATRAN ETEXILATE,CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +2004.0,CHEMBL1734,Small molecule,SOLIFENACIN,O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1 +2012.0,CHEMBL551466,Small molecule,ACLIDINIUM BROMIDE,O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-] +1996.0,CHEMBL1735,Small molecule,INDINAVIR SULFATE,CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O=S(=O)(O)O +2016.0,CHEMBL550495,Small molecule,METHYLENE BLUE,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.O.O.O.[Cl-] +1994.0,CHEMBL538943,Small molecule,VINORELBINE TARTRATE,CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O +1998.0,CHEMBL1737,Small molecule,SILDENAFIL CITRATE,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.O=C(O)CC(O)(CC(=O)O)C(=O)O +2005.0,CHEMBL550348,Small molecule,DEFERASIROX,O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1 +1995.0,CHEMBL1738,Small molecule,DEXRAZOXANE,C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1 +1982.0,CHEMBL1739,Small molecule,METOCURINE IODIDE,COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3.[I-].[I-] +1991.0,CHEMBL1741,Small molecule,CLARITHROMYCIN,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O +2009.0,CHEMBL566534,Small molecule,ARTEMETHER,CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3 +2016.0,CHEMBL566315,Small molecule,OBETICHOLIC ACID,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12 +2014.0,CHEMBL566752,Small molecule,FLORBETABEN F18,CNc1ccc(/C=C/c2ccc(OCCOCCOCC[18F])cc2)cc1 +1996.0,CHEMBL1746,Small molecule,SODIUM PHENYLBUTYRATE,O=C([O-])CCCc1ccccc1.[Na+] +2013.0,CHEMBL579205,Small molecule,FLUTEMETAMOL,CNc1ccc(-c2nc3ccc(O)cc3s2)cc1F +1975.0,CHEMBL1747,Small molecule,TOBRAMYCIN,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O +1979.0,CHEMBL569713,Small molecule,SCOPOLAMINE,CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12 +2020.0,CHEMBL571546,Small molecule,TIRBANIBULIN,O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1 +1982.0,CHEMBL1749,Small molecule,EDETATE DISODIUM,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O.[Na+].[Na+] +2004.0,CHEMBL1750,Small molecule,CLOFARABINE,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F +1975.0,CHEMBL1751,Small molecule,DIGOXIN,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O +1951.0,CHEMBL1752,Small molecule,DYPHYLLINE,Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O +1970.0,CHEMBL1753,Small molecule,CLINDAMYCIN,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1 +1965.0,CHEMBL1754,Small molecule,DOXAPRAM,CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O +2005.0,CHEMBL1755,Small molecule,CONIVAPTAN,Cc1nc2c([nH]1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)CC2 +1981.0,CHEMBL1756,Small molecule,ESTRAMUSTINE PHOSPHATE,C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O +1996.0,CHEMBL1757,Small molecule,FOSFOMYCIN,C[C@@H]1O[C@@H]1P(=O)(O)O +1974.0,CHEMBL1760,Small molecule,TERBUTALINE,CC(C)(C)NCC(O)c1cc(O)cc(O)c1 +1955.0,CHEMBL1761,Small molecule,PROCYCLIDINE HYDROCHLORIDE,Cl.OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1 +1984.0,CHEMBL1762,Small molecule,TOCAINIDE,Cc1cccc(C)c1NC(=O)C(C)N +1959.0,CHEMBL1763,Small molecule,HYDROFLUMETHIAZIDE,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O +1982.0,CHEMBL1764,Small molecule,LEVOMEPROMAZINE,COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2 +1977.0,CHEMBL1766,Small molecule,DESOXIMETASONE,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO +1948.0,CHEMBL1768,Small molecule,BETHANECHOL CHLORIDE,CC(C[N+](C)(C)C)OC(N)=O.[Cl-] +1982.0,CHEMBL1769,Small molecule,PROPOXYCAINE HYDROCHLORIDE,CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC.Cl +1990.0,CHEMBL1770,Small molecule,LEVAMISOLE HYDROCHLORIDE,Cl.c1ccc([C@H]2CN3CCSC3=N2)cc1 +2006.0,CHEMBL591665,Small molecule,SODIUM ASCORBATE,O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O.[Na+] +1997.0,CHEMBL1771,Small molecule,CLOPIDOGREL,COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1 +1998.0,CHEMBL1773,Small molecule,CAPECITABINE,CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F +2020.0,CHEMBL589586,Small molecule,MONOMETHYL FUMARATE,COC(=O)/C=C/C(=O)O +2011.0,CHEMBL601719,Small molecule,CRIZOTINIB,C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl +2014.0,CHEMBL605846,Small molecule,OLODATEROL,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +1965.0,CHEMBL607710,Small molecule,CHLORPHENESIN CARBAMATE,NC(=O)OCC(O)COc1ccc(Cl)cc1 +1982.0,CHEMBL606260,Small molecule,CARBENICILLIN DISODIUM,CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+].[Na+] +2017.0,CHEMBL608533,Small molecule,MIDOSTAURIN,CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 +2016.0,CHEMBL607400,Small molecule,BRIVARACETAM,CCC[C@@H]1CC(=O)N([C@@H](CC)C(N)=O)C1 +1985.0,CHEMBL43708,Small molecule,IMIPENEM,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12.O +2004.0,CHEMBL1079742,Small molecule,ERLOTINIB HYDROCHLORIDE,C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.Cl +1962.0,CHEMBL1079604,Small molecule,METAXALONE,Cc1cc(C)cc(OCC2CNC(=O)O2)c1 +1994.0,CHEMBL1086863,Small molecule,FLUDEOXYGLUCOSE,OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@@H]1O +1996.0,CHEMBL1077896,Small molecule,ROPIVACAINE,CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C +1984.0,CHEMBL1089221,Small molecule,BENDAZAC,O=C(O)COc1nn(Cc2ccccc2)c2ccccc12 +2020.0,CHEMBL1089318,Small molecule,OPICAPONE,Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1 +2004.0,CHEMBL1089641,Small molecule,TRYPAN BLUE,Cc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O +1994.0,CHEMBL1092067,Small molecule,FLUDEOXYGLUCOSE F 18,OC[C@H]1O[C@H](O)[C@H]([18F])[C@@H](O)[C@@H]1O +2022.0,CHEMBL1091250,Small molecule,INDIGOTINDISULFONATE,O=C1/C(=C2\Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21 +2004.0,CHEMBL1096562,Small molecule,METHYL AMINOLEVULINATE,COC(=O)CCC(=O)CN +1991.0,CHEMBL1096882,Small molecule,FLUDARABINE PHOSPHATE,Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O +1986.0,CHEMBL1094966,Small molecule,PIRBUTEROL,CC(C)(C)NCC(O)c1ccc(O)c(CO)n1 +1998.0,CHEMBL1096885,Small molecule,VALRUBICIN,CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O +2017.0,CHEMBL1094636,Small molecule,NIRAPARIB,NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12 +1986.0,CHEMBL1095292,Small molecule,BRETYLIUM TOSYLATE,CC[N+](C)(C)Cc1ccccc1Br.Cc1ccc(S(=O)(=O)[O-])cc1 +1987.0,CHEMBL1095930,Small molecule,CEFUROXIME AXETIL,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)c1ccco1 +1988.0,CHEMBL1098319,Small molecule,MESNA,O=S(=O)(O)CCS +2011.0,CHEMBL1095777,Small molecule,INDACATEROL,CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2 +2015.0,CHEMBL1097279,Small molecule,CANGRELOR TETRASODIUM,CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+] +2002.0,CHEMBL1095097,Small molecule,EPLERENONE,COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13 +2011.0,CHEMBL1098659,Small molecule,WATER,O +2021.0,CHEMBL1096146,Small molecule,PONESIMOD,CCC/N=C1\S/C(=C\c2ccc(OC[C@H](O)CO)c(Cl)c2)C(=O)N1c1ccccc1C +2014.0,CHEMBL1083659,Small molecule,SUVOREXANT,Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1 +1997.0,CHEMBL1083385,Small molecule,CLOPIDOGREL BISULFATE,COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1.O=S(=O)(O)O +1985.0,CHEMBL1083993,Small molecule,AMIODARONE HYDROCHLORIDE,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl +2019.0,CHEMBL1086440,Small molecule,TRICLABENDAZOLE,CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1 +2012.0,CHEMBL1082407,Small molecule,ENZALUTAMIDE,CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F +1994.0,CHEMBL1082607,Small molecule,SALMETEROL XINAFOATE,O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O +2013.0,CHEMBL1084172,Small molecule,VILANTEROL TRIFENATATE,O=C(O)C(c1ccccc1)(c1ccccc1)c1ccccc1.OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O +1985.0,CHEMBL1159650,Small molecule,CLOBETASOL PROPIONATE,CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +2007.0,CHEMBL1160819,Small molecule,"AMMONIA SOLUTION, STRONG",N +2011.0,CHEMBL1161681,Small molecule,NITROUS ACID,O=NO +2009.0,CHEMBL1164729,Small molecule,FEBUXOSTAT,Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O +2012.0,CHEMBL1171837,Small molecule,PONATINIB,Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12 +2013.0,CHEMBL1173655,Small molecule,AFATINIB,CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 +2016.0,CHEMBL1173055,Small molecule,RUCAPARIB,CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1 +1955.0,CHEMBL1179047,Small molecule,CHLOROPROCAINE,CCN(CC)CCOC(=O)c1ccc(N)cc1Cl +1953.0,CHEMBL1180725,Small molecule,PROPANTHELINE,CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C +1992.0,CHEMBL1182833,Small molecule,MIVACURIUM,COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2 +2015.0,CHEMBL1183349,Small molecule,ISAVUCONAZONIUM,CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1 +2008.0,CHEMBL1186579,Small molecule,METHYLNALTREXONE,C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5 +1962.0,CHEMBL1186610,Small molecule,ANISOTROPINE,CCCC(CCC)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C +2013.0,CHEMBL1187833,Small molecule,UMECLIDINIUM,OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2 +1996.0,CHEMBL1189432,Small molecule,OLOPATADINE,CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21 +2003.0,CHEMBL1189679,Small molecule,PALONOSETRON,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2 +2012.0,CHEMBL1194325,Small molecule,ACLIDINIUM,O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1 +1959.0,CHEMBL1194666,Small molecule,DIETHYLPROPION,CCN(CC)C(C)C(=O)c1ccccc1 +2013.0,CHEMBL1198857,Small molecule,VILANTEROL,OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O +1986.0,CHEMBL1199080,Small molecule,BRETYLIUM,CC[N+](C)(C)Cc1ccccc1Br +2008.0,CHEMBL1199324,Small molecule,FOSAPREPITANT,C[C@@H](O[C@H]1OCCN(Cc2nn(P(=O)(O)O)c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +1982.0,CHEMBL1200321,Small molecule,SULFISOXAZOLE DIOLAMINE,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C.OCCNCCO +2002.0,CHEMBL1200322,Small molecule,ESCITALOPRAM OXALATE,CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.O=C(O)C(=O)O +1984.0,CHEMBL1200323,Small molecule,LABETALOL HYDROCHLORIDE,CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1.Cl +1988.0,CHEMBL1200326,Small molecule,NICARDIPINE HYDROCHLORIDE,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1.Cl +2004.0,CHEMBL1200328,Small molecule,DULOXETINE HYDROCHLORIDE,CNCC[C@H](Oc1cccc2ccccc12)c1cccs1.Cl +1996.0,CHEMBL1200329,Small molecule,TIZANIDINE HYDROCHLORIDE,Cl.Clc1ccc2nsnc2c1NC1=NCCN1 +1984.0,CHEMBL1200330,Small molecule,PILOCARPINE HYDROCHLORIDE,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.Cl +1996.0,CHEMBL1200331,Small molecule,FOSFOMYCIN TROMETHAMINE,C[C@@H]1O[C@@H]1P(=O)(O)O.NC(CO)(CO)CO +1967.0,CHEMBL1200332,Small molecule,PROTRIPTYLINE HYDROCHLORIDE,CNCCCC1c2ccccc2C=Cc2ccccc21.Cl +1990.0,CHEMBL1200334,Small molecule,MORICIZINE HYDROCHLORIDE,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2.Cl +1953.0,CHEMBL1200335,Small molecule,TESTOSTERONE ENANTHATE,CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C +1989.0,CHEMBL1200338,Small molecule,PINACIDIL,CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C.O +1952.0,CHEMBL1200339,Small molecule,PHENYLEPHRINE HYDROCHLORIDE,CNC[C@H](O)c1cccc(O)c1.Cl +1999.0,CHEMBL1200340,Small molecule,OSELTAMIVIR PHOSPHATE,CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1.O=P(O)(O)O +1989.0,CHEMBL1200341,Small molecule,INDECAINIDE HYDROCHLORIDE,CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21.Cl +1982.0,CHEMBL1200342,Small molecule,PARAMETHASONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +1993.0,CHEMBL1200343,Small molecule,PERINDOPRIL ERBUMINE,CC(C)(C)N.CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC +1957.0,CHEMBL1200347,Small molecule,ISOPROPAMIDE IODIDE,CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C.[I-] +1985.0,CHEMBL1200348,Small molecule,SULCONAZOLE NITRATE,Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O +1941.0,CHEMBL1200351,Small molecule,SULFADIAZINE SODIUM,Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1.[Na+] +1946.0,CHEMBL1200354,Small molecule,SODIUM TETRADECYL SULFATE,CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-].[Na+] +1979.0,CHEMBL1200356,Small molecule,CYCLACILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(=O)O +1982.0,CHEMBL1200357,Small molecule,MOXALACTAM DISODIUM,CO[C@@]1(NC(=O)C(C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21.[Na+].[Na+] +1987.0,CHEMBL1200358,Small molecule,SODIUM PHENYLACETATE,O=C([O-])Cc1ccccc1.[Na+] +1966.0,CHEMBL1200359,Small molecule,SULFAMETER,COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1 +1987.0,CHEMBL1200360,Small molecule,IOFETAMINE HYDROCHLORIDE I 123,CC(C)NC(C)Cc1ccc([123I])cc1.Cl +1987.0,CHEMBL1200366,Small molecule,CEPHALEXIN HYDROCHLORIDE,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1.Cl.O +1960.0,CHEMBL1200367,Small molecule,ECHOTHIOPHATE IODIDE,CCOP(=O)(OCC)SCC[N+](C)(C)C.[I-] +1983.0,CHEMBL1200368,Small molecule,BENTIROMIDE,O=C(O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1 +1984.0,CHEMBL1200370,Small molecule,BENZOYL PEROXIDE,O=C(OOC(=O)c1ccccc1)c1ccccc1 +1999.0,CHEMBL1200374,Small molecule,EXEMESTANE,C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12 +1953.0,CHEMBL1200375,Small molecule,EDETATE CALCIUM DISODIUM,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+].[Na+] +1982.0,CHEMBL1200376,Small molecule,BETAMETHASONE BENZOATE,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccccc1)C(=O)CO +1996.0,CHEMBL1200377,Small molecule,AMPHETAMINE ASPARTATE,CC(N)Cc1ccccc1.NC(CC(=O)O)C(=O)O +1987.0,CHEMBL1200379,Small molecule,APRACLONIDINE HYDROCHLORIDE,Cl.Nc1cc(Cl)c(N=C2NCCN2)c(Cl)c1 +1982.0,CHEMBL1200380,Small molecule,ACYCLOVIR SODIUM,Nc1nc([O-])c2ncn(COCCO)c2n1.[Na+] +1990.0,CHEMBL1200382,Small molecule,BEPRIDIL HYDROCHLORIDE,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1.Cl.O +1954.0,CHEMBL1200383,Small molecule,BENZTROPINE MESYLATE,CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2.CS(=O)(=O)O +1975.0,CHEMBL1200384,Small molecule,BETAMETHASONE DIPROPIONATE,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +1997.0,CHEMBL1200385,Small molecule,ARBUTAMINE HYDROCHLORIDE,Cl.Oc1ccc(CCCCNC[C@H](O)c2ccc(O)c(O)c2)cc1 +1991.0,CHEMBL1200386,Small molecule,PREDNICARBATE,CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +1975.0,CHEMBL1200387,Small molecule,AMPHETAMINE ADIPATE,CC(N)Cc1ccccc1.O=C(O)CCCCC(=O)O +1974.0,CHEMBL1200388,Small molecule,CLOXACILLIN SODIUM,Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+] +1965.0,CHEMBL1200391,Small molecule,TROMETHAMINE,NC(CO)(CO)CO +1948.0,CHEMBL1200392,Small molecule,DOXYLAMINE SUCCINATE,CN(C)CCOC(C)(c1ccccc1)c1ccccn1.O=C(O)CCC(=O)O +1997.0,CHEMBL1200393,Small molecule,GREPAFLOXACIN HYDROCHLORIDE,Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1.Cl +1959.0,CHEMBL1200395,Small molecule,ORPHENADRINE CITRATE,Cc1ccccc1C(OCCN(C)C)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O +1972.0,CHEMBL1200396,Small molecule,BUPIVACAINE HYDROCHLORIDE,CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C.Cl +1996.0,CHEMBL1200397,Small molecule,BUTENAFINE HYDROCHLORIDE,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12.Cl +1985.0,CHEMBL1200398,Small molecule,BUTOCONAZOLE NITRATE,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1.O=[N+]([O-])O +1986.0,CHEMBL1200399,Small molecule,BUSPIRONE HYDROCHLORIDE,Cl.O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1 +1974.0,CHEMBL1200400,Small molecule,AZATHIOPRINE SODIUM,Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[n-]c12.[Na+] +1992.0,CHEMBL1200402,Small molecule,AMLODIPINE BESYLATE,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=S(=O)(O)c1ccccc1 +1984.0,CHEMBL1200405,Small molecule,BITOLTEROL MESYLATE,CS(=O)(=O)O.Cc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1 +1972.0,CHEMBL1200406,Small molecule,DIMENHYDRINATE,CN(C)CCOC(c1ccccc1)c1ccccc1.Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O +1948.0,CHEMBL1200409,Small molecule,LIDOCAINE HYDROCHLORIDE,CCN(CC)CC(=O)Nc1c(C)cccc1C.Cl.O +1969.0,CHEMBL1200410,Small molecule,PROCARBAZINE HYDROCHLORIDE,CNNCc1ccc(C(=O)NC(C)C)cc1.Cl +1997.0,CHEMBL1200411,Small molecule,ROPINIROLE HYDROCHLORIDE,CCCN(CCC)CCc1cccc2c1CC(=O)N2.Cl +1959.0,CHEMBL1200412,Small molecule,NANDROLONE PHENPROPIONATE,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1 +1979.0,CHEMBL1200413,Small molecule,TETRAHYDROZOLINE HYDROCHLORIDE,Cl.c1ccc2c(c1)CCCC2C1=NCCN1 +1978.0,CHEMBL1200418,Small molecule,DOBUTAMINE HYDROCHLORIDE,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1.Cl +1974.0,CHEMBL1200419,Small molecule,MOLINDONE HYDROCHLORIDE,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2.Cl +1985.0,CHEMBL1200420,Small molecule,MIDAZOLAM HYDROCHLORIDE,Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.Cl +2004.0,CHEMBL1200424,Small molecule,PENTETATE ZINC TRISODIUM,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Zn+2] +1982.0,CHEMBL1200425,Small molecule,PARGYLINE HYDROCHLORIDE,C#CCN(C)Cc1ccccc1.Cl +1982.0,CHEMBL1200426,Small molecule,METHIXENE HYDROCHLORIDE,CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1.Cl.O +2003.0,CHEMBL1200430,Small molecule,ESTRADIOL ACETATE,CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 +1962.0,CHEMBL1200432,Small molecule,METHYLDOPATE HYDROCHLORIDE,CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1.Cl +1981.0,CHEMBL1200434,Small molecule,OXTRIPHYLLINE,C[N+](C)(C)CCO.Cn1c(=O)c2[n-]cnc2n(C)c1=O +1964.0,CHEMBL1200436,Small molecule,OXANDROLONE,C[C@]12COC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O +1950.0,CHEMBL1200437,Small molecule,QUINIDINE GLUCONATE,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO +1983.0,CHEMBL1200438,Small molecule,TIOCONAZOLE,Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1 +1984.0,CHEMBL1200439,Small molecule,IODOHIPPURATE SODIUM I 123,O=C([O-])CNC(=O)c1ccccc1[123I].[Na+] +1960.0,CHEMBL1200440,Small molecule,MEPIVACAINE HYDROCHLORIDE,Cc1cccc(C)c1NC(=O)C1CCCCN1C.Cl +1986.0,CHEMBL1200444,Small molecule,PIRBUTEROL ACETATE,CC(=O)O.CC(C)(C)NCC(O)c1ccc(O)c(CO)n1 +1948.0,CHEMBL1200446,Small molecule,TRIPELENNAMINE HYDROCHLORIDE,CN(C)CCN(Cc1ccccc1)c1ccccn1.Cl +1997.0,CHEMBL1200448,Small molecule,TILUDRONATE DISODIUM,O=P([O-])(O)C(Sc1ccc(Cl)cc1)P(=O)([O-])O.[Na+].[Na+] +1959.0,CHEMBL1200449,Small molecule,TRIAMCINOLONE DIACETATE,CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +2000.0,CHEMBL1200453,Small molecule,DOCOSANOL,CCCCCCCCCCCCCCCCCCCCCCO +2001.0,CHEMBL1200454,Small molecule,VALGANCICLOVIR HYDROCHLORIDE,CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)nc(N)[nH]c21.Cl +1985.0,CHEMBL1200455,Small molecule,IOHEXOL,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +1985.0,CHEMBL1200458,Small molecule,POTASSIUM CITRATE,O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[K+].[K+].[K+] +1996.0,CHEMBL1200461,Small molecule,MIDODRINE HYDROCHLORIDE,COc1ccc(OC)c(C(O)CNC(=O)CN)c1.Cl +2002.0,CHEMBL1200463,Small molecule,OXAPROZIN POTASSIUM,O=C([O-])CCc1nc(-c2ccccc2)c(-c2ccccc2)o1.[K+] +1953.0,CHEMBL1200464,Small molecule,PROPARACAINE HYDROCHLORIDE,CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N.Cl +1959.0,CHEMBL1200467,Small molecule,HYDROXYZINE PAMOATE,O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 +1982.0,CHEMBL1200468,Small molecule,MALATHION,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC +1956.0,CHEMBL1200469,Small molecule,PROMAZINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2Sc2ccccc21.Cl +2005.0,CHEMBL1200470,Small molecule,ESOMEPRAZOLE SODIUM,COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.[Na+] +1985.0,CHEMBL1200472,Small molecule,QUAZEPAM,Fc1ccccc1C1=NCC(=S)N(CC(F)(F)F)c2ccc(Cl)cc21 +1974.0,CHEMBL1200473,Small molecule,CYCLOPENTOLATE HYDROCHLORIDE,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1.Cl +1960.0,CHEMBL1200474,Small molecule,DEMECLOCYCLINE HYDROCHLORIDE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12.Cl +1996.0,CHEMBL1200475,Small molecule,DAUNORUBICIN CITRATE,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.O=C(O)CC(O)(CC(=O)O)C(=O)O +1996.0,CHEMBL1200477,Small molecule,ALLOPURINOL SODIUM,O=c1[n-]cnc2[nH]ncc12.[Na+] +1982.0,CHEMBL1200478,Small molecule,DYCLONINE HYDROCHLORIDE,CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1.Cl +1950.0,CHEMBL1200479,Small molecule,DICYCLOMINE HYDROCHLORIDE,CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1.Cl +1982.0,CHEMBL1200482,Small molecule,CEFOPERAZONE SODIUM,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O.[Na+] +1982.0,CHEMBL1200483,Small molecule,PHENMETRAZINE HYDROCHLORIDE,CC1NCCOC1c1ccccc1.Cl +2005.0,CHEMBL1200485,Small molecule,SORAFENIB TOSYLATE,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.Cc1ccc(S(=O)(=O)O)cc1 +1967.0,CHEMBL1200487,Small molecule,ETHACRYNATE SODIUM,C=C(CC)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl.[Na+] +2003.0,CHEMBL1200491,Small molecule,EPINASTINE HYDROCHLORIDE,Cl.NC1=NCC2c3ccccc3Cc3ccccc3N12 +1994.0,CHEMBL1200492,Small molecule,NEFAZODONE HYDROCHLORIDE,CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1.Cl +1988.0,CHEMBL1200493,Small molecule,NAFTIFINE HYDROCHLORIDE,CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12.Cl +1986.0,CHEMBL1200494,Small molecule,GUANFACINE HYDROCHLORIDE,Cl.N=C(N)NC(=O)Cc1c(Cl)cccc1Cl +1955.0,CHEMBL1200495,Small molecule,HYDROCORTISONE SODIUM SUCCINATE,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-].[Na+] +1982.0,CHEMBL1200497,Small molecule,CYCLIZINE LACTATE,CC(O)C(=O)O.CN1CCN(C(c2ccccc2)c2ccccc2)CC1 +1997.0,CHEMBL1200498,Small molecule,ALATROFLOXACIN MESYLATE,CS(=O)(=O)O.C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H]1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]21 +1976.0,CHEMBL1200500,Small molecule,BECLOMETHASONE DIPROPIONATE,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C +1978.0,CHEMBL1200503,Small molecule,BROMOCRIPTINE MESYLATE,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)O +1964.0,CHEMBL1200506,Small molecule,ERYTHROMYCIN LACTOBIONATE,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.O=C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO +1985.0,CHEMBL1200508,Small molecule,IOXAGLATE MEGLUMINE,CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO +1964.0,CHEMBL1200510,Small molecule,ERYTHROMYCIN STEARATE,CCCCCCCCCCCCCCCCCC(=O)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O +1959.0,CHEMBL1200514,Small molecule,DEMECARIUM BROMIDE,CN(CCCCCCCCCCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1)C(=O)Oc1cccc([N+](C)(C)C)c1.[Br-].[Br-] +1957.0,CHEMBL1200515,Small molecule,DESERPIDINE,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC +1946.0,CHEMBL1200517,Small molecule,DIHYDROERGOTAMINE MESYLATE,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O +2001.0,CHEMBL1200521,Small molecule,ALMOTRIPTAN MALATE,CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12.O=C(O)CC(O)C(=O)O +1992.0,CHEMBL1200522,Small molecule,AVOBENZONE,COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 +1973.0,CHEMBL1200523,Small molecule,CEFAZOLIN SODIUM,Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1.[Na+] +1983.0,CHEMBL1200527,Small molecule,ATRACURIUM BESYLATE,COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1 +1978.0,CHEMBL1200530,Small molecule,CEFOXITIN SODIUM,CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]21.[Na+] +1986.0,CHEMBL1200531,Small molecule,ALFENTANIL HYDROCHLORIDE,CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1.Cl +1982.0,CHEMBL1200532,Small molecule,METHDILAZINE HYDROCHLORIDE,CN1CCC(CN2c3ccccc3Sc3ccccc32)C1.Cl +1995.0,CHEMBL1200534,Small molecule,MOEXIPRIL HYDROCHLORIDE,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O.Cl +1965.0,CHEMBL1200538,Small molecule,BETAMETHASONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +2000.0,CHEMBL1200539,Small molecule,CALCIUM CARBONATE,O=C([O-])[O-].[Ca+2] +1956.0,CHEMBL1200541,Small molecule,AMBENONIUM CHLORIDE,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl.[Cl-].[Cl-] +1939.0,CHEMBL1200542,Small molecule,DESOXYCORTICOSTERONE ACETATE,CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C +1982.0,CHEMBL1200543,Small molecule,ANILERIDINE PHOSPHATE,CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1.O=P(O)(O)O +1971.0,CHEMBL1200544,Small molecule,CEPHALEXIN,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1.O +1977.0,CHEMBL1200545,Small molecule,DIFLORASONE DIACETATE,CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +1999.0,CHEMBL1200549,Small molecule,RAPACURONIUM BROMIDE,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1.[Br-] +1994.0,CHEMBL1200550,Small molecule,ANTAZOLINE PHOSPHATE,O=P(O)(O)O.c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1 +2006.0,CHEMBL1200559,Small molecule,LACTIC ACID,CC(O)C(=O)O +1982.0,CHEMBL1200560,Small molecule,GUANABENZ ACETATE,CC(=O)O.N=C(N)N/N=C/c1c(Cl)cccc1Cl +1990.0,CHEMBL1200561,Small molecule,DOXAZOSIN MESYLATE,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC.CS(=O)(=O)O +1978.0,CHEMBL1200562,Small molecule,HYDROCORTISONE VALERATE,CCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +1997.0,CHEMBL1200563,Small molecule,CERIVASTATIN SODIUM,COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1.[Na+] +1999.0,CHEMBL1200569,Small molecule,"CAFFEINE, CITRATED",Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=C(O)CC(O)(CC(=O)O)C(=O)O +1982.0,CHEMBL1200572,Small molecule,MAGNESIUM OXIDE,O=[Mg] +1982.0,CHEMBL1200578,Small molecule,THEOPHYLLINE SODIUM GLYCINATE,Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCC(=O)[O-].[Na+] +1982.0,CHEMBL1200580,Small molecule,SULFOXONE SODIUM,O=S([O-])CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)[O-])cc2)cc1.[Na+].[Na+] +1954.0,CHEMBL1200581,Small molecule,DIATRIZOATE SODIUM,CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I.[Na+] +1999.0,CHEMBL1200582,Small molecule,AMINOLEVULINIC ACID HYDROCHLORIDE,Cl.NCC(=O)CCC(=O)O +1955.0,CHEMBL1200584,Small molecule,AMINOSALICYLATE POTASSIUM,Nc1ccc(C(=O)[O-])c(O)c1.[K+] +1972.0,CHEMBL1200585,Small molecule,OXYMETHOLONE,C[C@]12C/C(=C/O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O +1965.0,CHEMBL1200586,Small molecule,PRILOCAINE HYDROCHLORIDE,CCCNC(C)C(=O)Nc1ccccc1C.Cl +1970.0,CHEMBL1200588,Small molecule,CLINDAMYCIN HYDROCHLORIDE,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1.Cl +1988.0,CHEMBL1200589,Small molecule,CEFOTIAM HYDROCHLORIDE,CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1.Cl +1982.0,CHEMBL1200592,Small molecule,DESOXYCORTICOSTERONE PIVALATE,CC(C)(C)C(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C +1982.0,CHEMBL1200595,Small molecule,CHLORPHENTERMINE HYDROCHLORIDE,CC(C)(N)Cc1ccc(Cl)cc1.Cl +1976.0,CHEMBL1200596,Small molecule,CHLOROXINE,Oc1c(Cl)cc(Cl)c2cccnc12 +1976.0,CHEMBL1200597,Small molecule,ETIDOCAINE HYDROCHLORIDE,CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C.Cl +1982.0,CHEMBL1200598,Small molecule,DIETHYLSTILBESTROL DIPHOSPHATE,CC/C(=C(/CC)c1ccc(OP(=O)(O)O)cc1)c1ccc(OP(=O)(O)O)cc1 +1978.0,CHEMBL1200599,Small molecule,DIFENOXIN HYDROCHLORIDE,Cl.N#CC(CCN1CCC(C(=O)O)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1 +1972.0,CHEMBL1200600,Small molecule,FLUOROMETHOLONE,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +1998.0,CHEMBL1200601,Small molecule,NARATRIPTAN HYDROCHLORIDE,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1.Cl +1960.0,CHEMBL1200604,Small molecule,TROPICAMIDE,CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1 +1985.0,CHEMBL1200606,Small molecule,MEXILETINE HYDROCHLORIDE,Cc1cccc(C)c1OCC(C)N.Cl +2002.0,CHEMBL1200607,Small molecule,PERFLEXANE,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F +2003.0,CHEMBL1200609,Small molecule,PAROXETINE MESYLATE,CS(=O)(=O)O.Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1 +1991.0,CHEMBL1200610,Small molecule,LORACARBEF,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1.O +1982.0,CHEMBL1200612,Small molecule,DIBUCAINE HYDROCHLORIDE,CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1.Cl +1976.0,CHEMBL1200613,Small molecule,TOLMETIN SODIUM,Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1.[Na+] +1988.0,CHEMBL1200614,Small molecule,IOVERSOL,O=C(NCC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(CCO)C(=O)CO)c1I +1958.0,CHEMBL1200616,Small molecule,CHLOROTHIAZIDE SODIUM,NS(=O)(=O)c1cc2c(cc1Cl)N=C[N-]S2(=O)=O.[Na+] +1994.0,CHEMBL1200617,Small molecule,RIMEXOLONE,CCC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +1996.0,CHEMBL1200618,Small molecule,FEXOFENADINE HYDROCHLORIDE,CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.Cl +2003.0,CHEMBL1200621,Small molecule,GEMIFLOXACIN MESYLATE,CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN.CS(=O)(=O)O +1998.0,CHEMBL1200622,Small molecule,PARICALCITOL,C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C +1964.0,CHEMBL1200623,Small molecule,ETHYLESTRENOL,CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C +1966.0,CHEMBL1200624,Small molecule,ETHYNODIOL DIACETATE,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21C +1993.0,CHEMBL1200625,Small molecule,STRONTIUM CHLORIDE SR 89,[89Sr+2].[Cl-].[Cl-] +1964.0,CHEMBL1200628,Small molecule,VANCOMYCIN HYDROCHLORIDE,CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.Cl +1984.0,CHEMBL1200629,Small molecule,VECURONIUM BROMIDE,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1.[Br-] +1986.0,CHEMBL1200630,Small molecule,CYSTEINE HYDROCHLORIDE,Cl.N[C@@H](CS)C(=O)O +1986.0,CHEMBL1200632,Small molecule,CLINDAMYCIN PALMITATE HYDROCHLORIDE,CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC.Cl +1956.0,CHEMBL1200635,Small molecule,HYDROCORTAMATE HYDROCHLORIDE,CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.Cl +1977.0,CHEMBL1200636,Small molecule,CYCLOBENZAPRINE HYDROCHLORIDE,CN(C)CCC=C1c2ccccc2C=Cc2ccccc21.Cl +1963.0,CHEMBL1200638,Small molecule,DEXBROMPHENIRAMINE MALEATE,CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O +1995.0,CHEMBL1200641,Small molecule,CISATRACURIUM BESYLATE,COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1 +1996.0,CHEMBL1200645,Small molecule,ETOPOSIDE PHOSPHATE,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OP(=O)(O)O +1982.0,CHEMBL1200647,Small molecule,CANDICIDIN,CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC(O)C(C(=O)O)C(O)CC(=O)CC(O)CC(O)CC(O)CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(O)CC(=O)c1ccc(N)cc1 +1994.0,CHEMBL1200648,Small molecule,ROCURONIUM BROMIDE,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1.[Br-] +1999.0,CHEMBL1200649,Small molecule,QUINUPRISTIN,CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)[C@H](CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O +1982.0,CHEMBL1200654,Small molecule,BENOXINATE HYDROCHLORIDE,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N.Cl +1978.0,CHEMBL1200656,Small molecule,NATAMYCIN,C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@H]3O[C@@H]3/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)O +1985.0,CHEMBL1200659,Small molecule,ENALAPRIL MALEATE,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O.O=C(O)/C=C\C(=O)O +1974.0,CHEMBL1200660,Small molecule,ISOSORBIDE,O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O +2000.0,CHEMBL1200661,Small molecule,UNOPROSTONE ISOPROPYL,CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](O)C[C@H]1O +1986.0,CHEMBL1200664,Small molecule,POTASSIUM LACTATE,CC(O)C(=O)[O-].[K+] +1960.0,CHEMBL1200665,Small molecule,DIPHENOXYLATE HYDROCHLORIDE,CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1.Cl +1993.0,CHEMBL1200666,Small molecule,CALCIPOTRIENE,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C4CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O +1989.0,CHEMBL1200672,Small molecule,CEFPIRAMIDE SODIUM,Cc1cc(O)c(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)cn1.[Na+] +1982.0,CHEMBL1200673,Small molecule,XENON XE 127,[127Xe] +1997.0,CHEMBL1200675,Small molecule,TOREMIFENE CITRATE,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O +2003.0,CHEMBL1200678,Small molecule,ATAZANAVIR SULFATE,COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C.O=S(=O)(O)O +1986.0,CHEMBL1200679,Small molecule,ZINC CHLORIDE,[Cl-].[Cl-].[Zn+2] +1951.0,CHEMBL1200680,Small molecule,SELENIUM SULFIDE,S=[Se]=S +1998.0,CHEMBL1200681,Small molecule,MONTELUKAST SODIUM,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+] +2002.0,CHEMBL1200682,Small molecule,SODIUM OXYBATE,O=C([O-])CCCO.[Na+] +2001.0,CHEMBL1200686,Small molecule,PIMECROLIMUS,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +1965.0,CHEMBL1200688,Small molecule,ERYTHROMYCIN ETHYLSUCCINATE,CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C +1999.0,CHEMBL1200689,Small molecule,NITRIC OXIDE,[N]=O +2002.0,CHEMBL1200692,Small molecule,OLMESARTAN MEDOXOMIL,CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 +1995.0,CHEMBL1200694,Small molecule,SEVOFLURANE,FCOC(C(F)(F)F)C(F)(F)F +1958.0,CHEMBL1200695,Small molecule,PHENYLPROPANOLAMINE HYDROCHLORIDE,CC(N)C(O)c1ccccc1.Cl +1974.0,CHEMBL1200696,Small molecule,POTASSIUM PERCHLORATE,[K+].[O-][Cl+3]([O-])([O-])[O-] +1967.0,CHEMBL1200699,Small molecule,DOXYCYCLINE,C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.O +1968.0,CHEMBL1200701,Small molecule,DICLOXACILLIN SODIUM,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+] +1960.0,CHEMBL1200703,Small molecule,CHLORDIAZEPOXIDE HYDROCHLORIDE,CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1.Cl +1969.0,CHEMBL1200705,Small molecule,HYDROXYAMPHETAMINE HYDROBROMIDE,Br.CC(N)Cc1ccc(O)cc1 +1983.0,CHEMBL1200706,Small molecule,ALUMINUM HYDROXIDE,O[Al](O)O +1974.0,CHEMBL1200707,Small molecule,BENZQUINAMIDE HYDROCHLORIDE,CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O.Cl +1949.0,CHEMBL1200709,Small molecule,CROTAMITON,C/C=C/C(=O)N(CC)c1ccccc1C +1989.0,CHEMBL1200710,Small molecule,CLOMIPRAMINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21.Cl +2004.0,CHEMBL1200711,Small molecule,OMEGA-3-ACID ETHYL ESTERS,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC +1960.0,CHEMBL1200714,Small molecule,CHLORMEZANONE,CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1 +1982.0,CHEMBL1200715,Small molecule,HEXYLCAINE HYDROCHLORIDE,CC(CNC1CCCCC1)OC(=O)c1ccccc1.Cl +2000.0,CHEMBL1200718,Small molecule,"MAGNESIA, [MILK OF]",[Mg+2].[OH-].[OH-] +1981.0,CHEMBL1200721,Small molecule,ESTRAMUSTINE PHOSPHATE SODIUM,C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)([O-])[O-].[Na+].[Na+] +1990.0,CHEMBL1200722,Small molecule,PIPECURONIUM BROMIDE,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H](N3CC[N+](C)(C)CC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1.[Br-].[Br-] +1975.0,CHEMBL1200724,Small molecule,PSEUDOEPHEDRINE HYDROCHLORIDE,CN[C@@H](C)[C@@H](O)c1ccccc1.Cl +2003.0,CHEMBL1200725,Small molecule,SERTACONAZOLE NITRATE,Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1.O=[N+]([O-])O +1989.0,CHEMBL1200727,Small molecule,RUBIDIUM CHLORIDE RB 82,[82Rb+].[Cl-] +1939.0,CHEMBL1200728,Small molecule,GUANIDINE HYDROCHLORIDE,Cl.N=C(N)N +1959.0,CHEMBL1200729,Small molecule,CHLORAMPHENICOL SODIUM SUCCINATE,O=C([O-])CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1.[Na+] +1979.0,CHEMBL1200732,Small molecule,AMCINONIDE,CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C +1992.0,CHEMBL1200733,Small molecule,DESFLURANE,FC(F)OC(F)C(F)(F)F +2003.0,CHEMBL1200734,Small molecule,FOSAMPRENAVIR CALCIUM,CC(C)CN(C[C@@H](OP(=O)([O-])[O-])[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1.[Ca+2] +1999.0,CHEMBL1200735,Small molecule,MOXIFLOXACIN HYDROCHLORIDE,COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl +1990.0,CHEMBL1200736,Small molecule,MAGNESIUM CARBONATE,O=C([O-])[O-].[Mg+2] +1990.0,CHEMBL1200737,Small molecule,COLFOSCERIL PALMITATE,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC +1985.0,CHEMBL1200743,Small molecule,IOXAGLATE SODIUM,CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)[O-])c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I.[Na+] +1972.0,CHEMBL1200744,Small molecule,SODIUM FLUORIDE F 18,[18F-].[Na+] +1983.0,CHEMBL1200745,Small molecule,OXPRENOLOL HYDROCHLORIDE,C=CCOc1ccccc1OCC(O)CNC(C)C.Cl +1985.0,CHEMBL1200747,Small molecule,AMMONIUM LACTATE,CC(O)C(=O)O.N +1975.0,CHEMBL1200748,Small molecule,CARBIDOPA,C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O.O +1999.0,CHEMBL1200749,Small molecule,LEVOBUPIVACAINE HYDROCHLORIDE,CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C.Cl +1951.0,CHEMBL1200750,Small molecule,PROMETHAZINE HYDROCHLORIDE,CC(CN1c2ccccc2Sc2ccccc21)N(C)C.Cl +1953.0,CHEMBL1200751,Small molecule,MERCAPTOPURINE,O.S=c1[nH]cnc2nc[nH]c12 +1972.0,CHEMBL1200757,Small molecule,PANCURONIUM BROMIDE,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1.[Br-].[Br-] +1971.0,CHEMBL1200758,Small molecule,AMPICILLIN SODIUM,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+] +1997.0,CHEMBL1200759,Small molecule,ANAGRELIDE HYDROCHLORIDE,Cl.O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1 +2000.0,CHEMBL1200760,Small molecule,BALSALAZIDE DISODIUM,O=C([O-])CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)[O-])c2)cc1.[Na+].[Na+] +1982.0,CHEMBL1200761,Small molecule,CHLOROTRIANISENE,COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 +1965.0,CHEMBL1200762,Small molecule,BETAMETHASONE SODIUM PHOSPHATE,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+] +1986.0,CHEMBL1200764,Small molecule,METHACHOLINE CHLORIDE,CC(=O)OC(C)C[N+](C)(C)C.[Cl-] +1989.0,CHEMBL1200768,Small molecule,CEFTAZIDIME SODIUM,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)[O-].[Na+] +1948.0,CHEMBL1200769,Small molecule,TRIPELENNAMINE CITRATE,CN(C)CCN(Cc1ccccc1)c1ccccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O +1954.0,CHEMBL1200771,Small molecule,TRIDIHEXETHYL CHLORIDE,CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1.[Cl-] +1982.0,CHEMBL1200772,Small molecule,WARFARIN POTASSIUM,CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O.[K+] +1984.0,CHEMBL1200773,Small molecule,TOCAINIDE HYDROCHLORIDE,Cc1cccc(C)c1NC(=O)C(C)N.Cl +1982.0,CHEMBL1200774,Small molecule,FLUPREDNISOLONE,C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +2004.0,CHEMBL1200776,Small molecule,CINACALCET HYDROCHLORIDE,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12.Cl +1995.0,CHEMBL1200778,Small molecule,DEXRAZOXANE HYDROCHLORIDE,C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1.Cl +1997.0,CHEMBL1200779,Small molecule,TROVAFLOXACIN MESYLATE,CS(=O)(=O)O.N[C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12 +1998.0,CHEMBL1200781,Small molecule,CITALOPRAM HYDROBROMIDE,Br.CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 +1975.0,CHEMBL1200782,Small molecule,DEXTROAMPHETAMINE ADIPATE,C[C@H](N)Cc1ccccc1.O=C(O)CCCCC(=O)O +1953.0,CHEMBL1200787,Small molecule,PHENOXYBENZAMINE HYDROCHLORIDE,CC(COc1ccccc1)N(CCCl)Cc1ccccc1.Cl +1982.0,CHEMBL1200789,Small molecule,TRICLOFOS SODIUM,O=P([O-])(O)OCC(Cl)(Cl)Cl.[Na+] +1982.0,CHEMBL1200790,Small molecule,METHYPRYLON,CCC1(CC)C(=O)NCC(C)C1=O +1986.0,CHEMBL1200791,Small molecule,OXYMETAZOLINE HYDROCHLORIDE,Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1.Cl +1959.0,CHEMBL1200794,Small molecule,OXYMORPHONE HYDROCHLORIDE,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.Cl +1977.0,CHEMBL1200795,Small molecule,CLEMASTINE FUMARATE,CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1.O=C(O)/C=C/C(=O)O +1959.0,CHEMBL1200796,Small molecule,CYCLOPHOSPHAMIDE,O.O=P1(N(CCCl)CCCl)NCCCO1 +1981.0,CHEMBL1200798,Small molecule,TRAZODONE HYDROCHLORIDE,Cl.O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12 +2001.0,CHEMBL1200799,Small molecule,TRAVOPROST,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O +1982.0,CHEMBL1200800,Small molecule,CALCIUM ACETATE,CC(=O)[O-].CC(=O)[O-].[Ca+2] +1982.0,CHEMBL1200802,Small molecule,TALBUTAL,C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O +2004.0,CHEMBL1200803,Small molecule,SOLIFENACIN SUCCINATE,O=C(O)CCC(=O)O.O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1 +1993.0,CHEMBL1200804,Small molecule,DICLOFENAC POTASSIUM,O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[K+] +1996.0,CHEMBL1200805,Small molecule,DILTIAZEM MALATE,COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.O=C(O)CC(O)C(=O)O +1980.0,CHEMBL1200806,Small molecule,NAPROXEN SODIUM,COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1.[Na+] +2001.0,CHEMBL1200807,Small molecule,NORELGESTROMIN,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC +1996.0,CHEMBL1200809,Small molecule,AZELASTINE HYDROCHLORIDE,CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1.Cl +1999.0,CHEMBL1200810,Small molecule,DOXERCALCIFEROL,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O +1984.0,CHEMBL1200813,Small molecule,ACEBUTOLOL HYDROCHLORIDE,CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1.Cl +1990.0,CHEMBL1200814,Small molecule,ACETAZOLAMIDE SODIUM,CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+] +1993.0,CHEMBL1200817,Small molecule,LEVOMETHADYL ACETATE HYDROCHLORIDE,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1.Cl +2000.0,CHEMBL1200819,Small molecule,ARTICAINE HYDROCHLORIDE,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC.Cl +1981.0,CHEMBL1200820,Small molecule,PIPERACILLIN SODIUM,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])c2ccccc2)C(=O)C1=O.[Na+] +1985.0,CHEMBL1200822,Small molecule,FLECAINIDE ACETATE,CC(=O)O.O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F +1947.0,CHEMBL1200825,Small molecule,METHADONE HYDROCHLORIDE,CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1.Cl +1970.0,CHEMBL1200826,Small molecule,LITHIUM CARBONATE,O=C([O-])[O-].[Li+].[Li+] +1982.0,CHEMBL1200828,Small molecule,CYCRIMINE HYDROCHLORIDE,Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CCCC1 +1990.0,CHEMBL1200829,Small molecule,GLUCONOLACTONE,O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +1994.0,CHEMBL1200831,Small molecule,SPIRAPRIL HYDROCHLORIDE,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2.Cl +1992.0,CHEMBL1200832,Small molecule,TERBINAFINE HYDROCHLORIDE,CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12.Cl +1980.0,CHEMBL1200833,Small molecule,DIPIVEFRIN HYDROCHLORIDE,CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1.Cl +1988.0,CHEMBL1200836,Small molecule,OXICONAZOLE NITRATE,Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O +2000.0,CHEMBL1200837,Small molecule,LEVOBETAXOLOL HYDROCHLORIDE,CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1.Cl +1954.0,CHEMBL1200841,Small molecule,PROCAINE HYDROCHLORIDE,CCN(CC)CCOC(=O)c1ccc(N)cc1.Cl +1946.0,CHEMBL1200843,Small molecule,METHYLERGONOVINE MALEATE,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O +1974.0,CHEMBL1200845,Small molecule,HALCINONIDE,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1 +1975.0,CHEMBL1200848,Small molecule,HYDROXYPROGESTERONE CAPROATE,CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C +1989.0,CHEMBL1200850,Small molecule,GANCICLOVIR SODIUM,Nc1nc([O-])c2ncn(COC(CO)CO)c2n1.[Na+] +1943.0,CHEMBL1200851,Small molecule,HOMATROPINE METHYLBROMIDE,C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2.[Br-] +1958.0,CHEMBL1200852,Small molecule,PENICILLIN V POTASSIUM,CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[K+] +1982.0,CHEMBL1200853,Small molecule,DYDROGESTERONE,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C +1972.0,CHEMBL1200854,Small molecule,FLUPHENAZINE DECANOATE,CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 +1976.0,CHEMBL1200855,Small molecule,TICARCILLIN DISODIUM,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccsc3)C(=O)N2[C@H]1C(=O)[O-].[Na+].[Na+] +1981.0,CHEMBL1200859,Small molecule,ISOSULFAN BLUE,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])cc1.[Na+] +1985.0,CHEMBL1200861,Small molecule,TARTARIC ACID,O=C(O)[C@@H](O)[C@H](O)C(=O)O +1979.0,CHEMBL1200862,Small molecule,METYROSINE,C[C@](N)(Cc1ccc(O)cc1)C(=O)O +1992.0,CHEMBL1200863,Small molecule,MELPHALAN HYDROCHLORIDE,Cl.N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O +1998.0,CHEMBL1200865,Small molecule,LOTEPREDNOL ETABONATE,CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +1993.0,CHEMBL1200866,Small molecule,PERFLUBRON,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br +1982.0,CHEMBL1200868,Small molecule,PHENYL AMINOSALICYLATE,Nc1ccc(C(=O)Oc2ccccc2)c(O)c1 +1980.0,CHEMBL1200869,Small molecule,METRONIDAZOLE HYDROCHLORIDE,Cc1ncc([N+](=O)[O-])n1CCO.Cl +1978.0,CHEMBL1200870,Small molecule,TIMOLOL MALEATE,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1.O=C(O)/C=C\C(=O)O +1952.0,CHEMBL1200873,Small molecule,PHENTOLAMINE MESYLATE,CS(=O)(=O)O.Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1 +1961.0,CHEMBL1200874,Small molecule,"TOLBUTAMIDE SODIUM, STERILE",CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C)cc1.[Na+] +1970.0,CHEMBL1200875,Small molecule,FLAVOXATE HYDROCHLORIDE,Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O.Cl +1982.0,CHEMBL1200877,Small molecule,FLUMETHASONE PIVALATE,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C +1969.0,CHEMBL1200878,Small molecule,TRIAMCINOLONE HEXACETONIDE,CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C +1954.0,CHEMBL1200879,Small molecule,WARFARIN SODIUM,CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O.[Na+] +1982.0,CHEMBL1200880,Small molecule,DIPHEMANIL METHYLSULFATE,COS(=O)(=O)[O-].C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1 +1971.0,CHEMBL1200881,Small molecule,MINOCYCLINE HYDROCHLORIDE,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O.Cl +2000.0,CHEMBL1200885,Small molecule,ALOSETRON HYDROCHLORIDE,Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O.Cl +1974.0,CHEMBL1200887,Small molecule,TRIMETHOBENZAMIDE HYDROCHLORIDE,COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC.Cl +1950.0,CHEMBL1200890,Small molecule,OXYCODONE HYDROCHLORIDE,COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.Cl +1982.0,CHEMBL1200891,Small molecule,OXYPHENCYCLIMINE HYDROCHLORIDE,CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl +1982.0,CHEMBL1200893,Small molecule,PROTOKYLOL HYDROCHLORIDE,CC(Cc1ccc2c(c1)OCO2)NCC(O)c1ccc(O)c(O)c1.Cl +1961.0,CHEMBL1200895,Small molecule,PHENELZINE SULFATE,NNCCc1ccccc1.O=S(=O)(O)O +1982.0,CHEMBL1200896,Small molecule,DINOPROST TROMETHAMINE,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O.NC(CO)(CO)CO +1969.0,CHEMBL1200899,Small molecule,TYROPANOATE SODIUM,CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)[O-])c1I.[Na+] +1992.0,CHEMBL1200901,Small molecule,HALOFANTRINE HYDROCHLORIDE,CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12.Cl +1950.0,CHEMBL1200903,Small molecule,SECOBARBITAL SODIUM,C=CCC1(C(C)CCC)C(=O)[N-]C(=O)NC1=O.[Na+] +1989.0,CHEMBL1200904,Small molecule,SELEGILINE HYDROCHLORIDE,C#CCN(C)[C@H](C)Cc1ccccc1.Cl +1982.0,CHEMBL1200906,Small molecule,OXYPHENONIUM BROMIDE,CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.[Br-] +1984.0,CHEMBL1200907,Small molecule,TRILOSTANE,C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O +1990.0,CHEMBL1200908,Small molecule,HALOBETASOL PROPIONATE,CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +1956.0,CHEMBL1200909,Small molecule,PREDNISOLONE TEBUTATE,CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +1953.0,CHEMBL1200910,Small molecule,SULFISOXAZOLE ACETYL,CC(=O)N(c1onc(C)c1C)S(=O)(=O)c1ccc(N)cc1 +1973.0,CHEMBL1200912,Small molecule,PHENTERMINE HYDROCHLORIDE,CC(C)(N)Cc1ccccc1.Cl +1997.0,CHEMBL1200914,Small molecule,TAMSULOSIN HYDROCHLORIDE,CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1.Cl +1962.0,CHEMBL1200916,Small molecule,THIORIDAZINE HYDROCHLORIDE,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2.Cl +1979.0,CHEMBL1200920,Small molecule,ISOETHARINE HYDROCHLORIDE,CCC(NC(C)C)C(O)c1ccc(O)c(O)c1.Cl +1982.0,CHEMBL1200922,Small molecule,MEBUTAMATE,CCC(C)C(C)(COC(N)=O)COC(N)=O +1981.0,CHEMBL1200927,Small molecule,DEXCHLORPHENIRAMINE MALEATE,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O +1987.0,CHEMBL1200929,Small molecule,ZINC SULFATE,O=S(=O)([O-])[O-].[Zn+2] +1999.0,CHEMBL1200930,Small molecule,RABEPRAZOLE SODIUM,COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[n-]2)c1C.[Na+] +1985.0,CHEMBL1200932,Small molecule,IOPAMIDOL,C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I +1982.0,CHEMBL1200933,Small molecule,HEXAFLUORENIUM BROMIDE,C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21.[Br-].[Br-] +1989.0,CHEMBL1200934,Small molecule,NORGESTIMATE,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC +2004.0,CHEMBL1200935,Small molecule,DARIFENACIN HYDROBROMIDE,Br.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1 +1948.0,CHEMBL1200936,Small molecule,PENICILLIN G PROCAINE,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CCN(CC)CCOC(=O)c1ccc(N)cc1.O +1999.0,CHEMBL1200937,Small molecule,DALFOPRISTIN,CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)c3coc(n3)CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)[C@@H]12 +1979.0,CHEMBL1200940,Small molecule,METOCLOPRAMIDE HYDROCHLORIDE,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC.Cl.O +1986.0,CHEMBL1200944,Small molecule,SULBACTAM SODIUM,CC1(C)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+] +2004.0,CHEMBL1200945,Small molecule,PENTETATE CALCIUM TRISODIUM,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+].[Na+].[Na+] +1983.0,CHEMBL1200946,Small molecule,NANDROLONE DECANOATE,CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C +1989.0,CHEMBL1200947,Small molecule,METIPRANOLOL HYDROCHLORIDE,CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C.Cl +1979.0,CHEMBL1200948,Small molecule,TRIMIPRAMINE MALEATE,CC(CN(C)C)CN1c2ccccc2CCc2ccccc21.O=C(O)/C=C\C(=O)O +1982.0,CHEMBL1200949,Small molecule,BETAZOLE HYDROCHLORIDE,Cl.NCCc1cc[nH]n1 +1982.0,CHEMBL1200950,Small molecule,CLIDINIUM BROMIDE,C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2.[Br-] +1967.0,CHEMBL1200951,Small molecule,FLUPHENAZINE ENANTHATE,CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 +1943.0,CHEMBL1200952,Small molecule,METHAMPHETAMINE HYDROCHLORIDE,CN[C@@H](C)Cc1ccccc1.Cl +1997.0,CHEMBL1200953,Small molecule,HYDROCORTISONE PROBUTATE,CCCC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +1998.0,CHEMBL1200955,Small molecule,MYCOPHENOLATE MOFETIL HYDROCHLORIDE,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2.Cl +1982.0,CHEMBL1200959,Small molecule,METHDILAZINE,CN1CCC(CN2c3ccccc3Sc3ccccc32)C1 +1957.0,CHEMBL1200961,Small molecule,BROMPHENIRAMINE MALEATE,CN(C)CCC(c1ccc(Br)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O +1996.0,CHEMBL1200962,Small molecule,CEFEPIME HYDROCHLORIDE,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1.Cl.O.[Cl-] +2001.0,CHEMBL1200963,Small molecule,BIMATOPROST,CCNC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +1961.0,CHEMBL1200964,Small molecule,AMITRIPTYLINE HYDROCHLORIDE,CN(C)CCC=C1c2ccccc2CCc2ccccc21.Cl +1980.0,CHEMBL1200965,Small molecule,BACAMPICILLIN HYDROCHLORIDE,CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C.Cl +1954.0,CHEMBL1200967,Small molecule,BROMODIPHENHYDRAMINE HYDROCHLORIDE,CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1.Cl +1960.0,CHEMBL1200968,Small molecule,HYDROCORTISONE SODIUM PHOSPHATE,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+] +2001.0,CHEMBL1200969,Small molecule,DUTASTERIDE,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12 +1982.0,CHEMBL1200970,Small molecule,ETHOPROPAZINE HYDROCHLORIDE,CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21.Cl +1970.0,CHEMBL1200971,Small molecule,CEPHALOGLYCIN,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1 +1982.0,CHEMBL1200972,Small molecule,CHLOPHEDIANOL HYDROCHLORIDE,CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl.Cl +1979.0,CHEMBL1200973,Small molecule,ESTRADIOL CYPIONATE,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1 +2003.0,CHEMBL1200974,Small molecule,CARBINOXAMINE MALEATE,CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O +1977.0,CHEMBL1200975,Small molecule,CLOCORTOLONE PIVALATE,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C +1990.0,CHEMBL1200976,Small molecule,IDARUBICIN HYDROCHLORIDE,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O.Cl +1987.0,CHEMBL1200977,Small molecule,MILRINONE LACTATE,CC(O)C(=O)O.Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1 +1985.0,CHEMBL1200979,Small molecule,DEXPANTHENOL,CC(C)(CO)[C@@H](O)C(=O)NCCCO +1977.0,CHEMBL1200980,Small molecule,ESTROPIPATE,C1CNCCN1.C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O +1999.0,CHEMBL1200981,Small molecule,EPIRUBICIN HYDROCHLORIDE,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1.Cl +1939.0,CHEMBL1200982,Small molecule,BUTABARBITAL SODIUM,CCC(C)C1(CC)C(=O)[N-]C(=O)NC1=O.[Na+] +2003.0,CHEMBL1200984,Small molecule,AMLODIPINE MALEATE,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=C(O)/C=C\C(=O)O +1986.0,CHEMBL1200986,Small molecule,HALOPERIDOL DECANOATE,CCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1 +1997.0,CHEMBL1200987,Small molecule,EPROSARTAN MESYLATE,CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1.CS(=O)(=O)O +1951.0,CHEMBL1200988,Small molecule,METHANTHELINE BROMIDE,CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21.[Br-] +1982.0,CHEMBL1200989,Small molecule,ALCLOMETASONE DIPROPIONATE,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl +1972.0,CHEMBL1200991,Small molecule,CARBENICILLIN INDANYL SODIUM,CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+] +1982.0,CHEMBL1200993,Small molecule,GALLAMINE TRIETHIODIDE,CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC.[I-].[I-].[I-] +1960.0,CHEMBL1201000,Small molecule,NITROFURANTOIN SODIUM,O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)[N-]1.[Na+] +1949.0,CHEMBL1201001,Small molecule,MECHLORETHAMINE HYDROCHLORIDE,CN(CCCl)CCCl.Cl +1988.0,CHEMBL1201002,Small molecule,CARTEOLOL HYDROCHLORIDE,CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2.Cl +2002.0,CHEMBL1201003,Small molecule,ELETRIPTAN HYDROBROMIDE,Br.CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12 +1984.0,CHEMBL1201005,Small molecule,CEFONICID SODIUM,O=C([O-])C1=C(CSc2nnnn2CS(=O)(=O)[O-])CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12.[Na+].[Na+] +1973.0,CHEMBL1201006,Small molecule,PYRILAMINE MALEATE,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1.O=C(O)/C=C\C(=O)O +1955.0,CHEMBL1201010,Small molecule,FLUDROCORTISONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +1991.0,CHEMBL1201011,Small molecule,QUINAPRIL HYDROCHLORIDE,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.Cl +1965.0,CHEMBL1201012,Small molecule,FLURANDRENOLIDE,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 +1990.0,CHEMBL1201013,Small molecule,OLSALAZINE SODIUM,O=C([O-])c1cc(/N=N/c2ccc(O)c(C(=O)[O-])c2)ccc1O.[Na+].[Na+] +1973.0,CHEMBL1201014,Small molecule,PREDNISOLONE SODIUM PHOSPHATE,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+] +1976.0,CHEMBL1201015,Small molecule,ALUMINUM ACETATE,CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Al+3] +1992.0,CHEMBL1201016,Small molecule,CEFPODOXIME PROXETIL,COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1 +1979.0,CHEMBL1201018,Small molecule,CEFACLOR,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1.O +1983.0,CHEMBL1201019,Small molecule,CEFTIZOXIME SODIUM,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=CCS[C@H]12)c1csc(N)n1.[Na+] +1977.0,CHEMBL1201020,Small molecule,DISOPYRAMIDE PHOSPHATE,CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C.O=P(O)(O)O +1987.0,CHEMBL1201022,Small molecule,PHENAZOPYRIDINE HYDROCHLORIDE,Cl.Nc1ccc(/N=N/c2ccccc2)c(N)n1 +1957.0,CHEMBL1201023,Small molecule,ORPHENADRINE HYDROCHLORIDE,Cc1ccccc1C(OCCN(C)C)c1ccccc1.Cl +1961.0,CHEMBL1201027,Small molecule,GLYCOPYRROLATE,C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.[Br-] +1998.0,CHEMBL1201032,Small molecule,RIZATRIPTAN BENZOATE,CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12.O=C(O)c1ccccc1 +1962.0,CHEMBL1201033,Small molecule,IPODATE SODIUM,CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)[O-])c1I.[Na+] +1959.0,CHEMBL1201035,Small molecule,BIPERIDEN HYDROCHLORIDE,Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 +1990.0,CHEMBL1201037,Small molecule,EFLORNITHINE HYDROCHLORIDE,Cl.NCCCC(N)(C(=O)O)C(F)F.O +1982.0,CHEMBL1201038,Small molecule,ACRISORCIN,CCCCCCc1ccc(O)cc1O.Nc1c2ccccc2nc2ccccc12 +1960.0,CHEMBL1201039,Small molecule,BENZTHIAZIDE,NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O +1982.0,CHEMBL1201041,Small molecule,AZLOCILLIN SODIUM,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+] +1977.0,CHEMBL1201042,Small molecule,ETIDRONATE DISODIUM,CC(O)(P(=O)([O-])O)P(=O)([O-])O.[Na+].[Na+] +1974.0,CHEMBL1201043,Small molecule,CEPHAPIRIN SODIUM,CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1.[Na+] +1990.0,CHEMBL1201044,Small molecule,DAPIPRAZOLE HYDROCHLORIDE,Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1.Cl +1984.0,CHEMBL1201046,Small molecule,CEFORANIDE,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12 +1982.0,CHEMBL1201047,Small molecule,ANILERIDINE HYDROCHLORIDE,CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1.Cl +1982.0,CHEMBL1201048,Small molecule,DROMOSTANOLONE PROPIONATE,CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@H](C)C[C@]4(C)[C@H]3CC[C@]12C +1982.0,CHEMBL1201049,Small molecule,ECONAZOLE NITRATE,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O +1999.0,CHEMBL1201050,Small molecule,PEMIROLAST POTASSIUM,Cc1cccn2c(=O)c(-c3nnn[n-]3)cnc12.[K+] +1977.0,CHEMBL1201051,Small molecule,CIMETIDINE HYDROCHLORIDE,CN/C(=N\CCSCc1nc[nH]c1C)NC#N.Cl +1970.0,CHEMBL1201052,Small molecule,MESORIDAZINE BESYLATE,CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21.O=S(=O)(O)c1ccccc1 +1973.0,CHEMBL1201054,Small molecule,SELENOMETHIONINE SE 75,C[75Se]CC[C@H](N)C(=O)O +1975.0,CHEMBL1201056,Small molecule,SULFACYTINE,CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O +1985.0,CHEMBL1201057,Small molecule,CILASTATIN SODIUM,CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)[O-].[Na+] +2000.0,CHEMBL1201059,Small molecule,CHLOROGUANIDE HYDROCHLORIDE,CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1.Cl +1976.0,CHEMBL1201060,Small molecule,LOXAPINE HYDROCHLORIDE,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1.Cl +1999.0,CHEMBL1201061,Small molecule,LEVALBUTEROL HYDROCHLORIDE,CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1.Cl +1989.0,CHEMBL1201063,Small molecule,PROPAFENONE HYDROCHLORIDE,CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1.Cl +1986.0,CHEMBL1201064,Small molecule,FLUOROMETHOLONE ACETATE,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +1982.0,CHEMBL1201065,Small molecule,THIAMYLAL SODIUM,C=CCC1(C(C)CCC)C(=O)[N-]C(=S)NC1=O.[Na+] +1993.0,CHEMBL1201066,Small molecule,VENLAFAXINE HYDROCHLORIDE,COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.Cl +1961.0,CHEMBL1201067,Small molecule,BIPERIDEN LACTATE,CC(O)C(=O)O.OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 +1960.0,CHEMBL1201068,Small molecule,PROPIOMAZINE HYDROCHLORIDE,CCC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2.Cl +1957.0,CHEMBL1201071,Small molecule,TETRACYCLINE PHOSPHATE COMPLEX,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.O=P(O)(O)O +1991.0,CHEMBL1201073,Small molecule,SUCCIMER,O=C(O)[C@@H](S)[C@@H](S)C(=O)O +1995.0,CHEMBL1201075,Small molecule,IOXILAN,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I +1995.0,CHEMBL1201080,Small molecule,TRIMETHOPRIM HYDROCHLORIDE,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.Cl +1959.0,CHEMBL1201081,Small molecule,METHYLPREDNISOLONE SODIUM SUCCINATE,C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCC(=O)[O-])[C@@]2(C)C=CC(=O)C=C12.[Na+] +1987.0,CHEMBL1201082,Small molecule,FLUOXETINE HYDROCHLORIDE,CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.Cl +1976.0,CHEMBL1201083,Small molecule,SODIUM IODIDE I 123,[123I-].[Na+] +1996.0,CHEMBL1201087,Small molecule,CABERGOLINE,C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +2005.0,CHEMBL1201089,Small molecule,DIPHENHYDRAMINE CITRATE,CN(C)CCOC(c1ccccc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O +2004.0,CHEMBL1201093,Small molecule,METHYL AMINOLEVULINATE HYDROCHLORIDE,COC(=O)CCC(=O)CN.Cl +1985.0,CHEMBL1201098,Small molecule,CEFOTETAN DISODIUM,CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)[O-])S2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21.[Na+].[Na+] +1952.0,CHEMBL1201099,Small molecule,CODEINE PHOSPHATE,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.O.O=P(O)(O)O +1978.0,CHEMBL1201101,Small molecule,TESTOSTERONE CYPIONATE,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1 +1957.0,CHEMBL1201102,Small molecule,TRIFLUPROMAZINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21.Cl +1982.0,CHEMBL1201103,Small molecule,METHOXAMINE HYDROCHLORIDE,COc1ccc(OC)c(C(O)C(C)N)c1.Cl +1967.0,CHEMBL1201104,Small molecule,METHENAMINE HIPPURATE,C1N2CN3CN1CN(C2)C3.O=C(O)CNC(=O)c1ccccc1 +2005.0,CHEMBL1201108,Small molecule,CONIVAPTAN HYDROCHLORIDE,Cc1nc2c([nH]1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)CC2.Cl +1972.0,CHEMBL1201109,Small molecule,DESONIDE,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 +1995.0,CHEMBL1201110,Small molecule,VALACYCLOVIR HYDROCHLORIDE,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21.Cl +2005.0,CHEMBL1201112,Small molecule,NELARABINE,COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O +1986.0,CHEMBL1201115,Small molecule,ESMOLOL HYDROCHLORIDE,COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1.Cl +1982.0,CHEMBL1201116,Small molecule,HETACILLIN,CC1(C)S[C@@H]2[C@H](N3C(=O)[C@@H](c4ccccc4)NC3(C)C)C(=O)N2[C@H]1C(=O)O +1957.0,CHEMBL1201117,Small molecule,METHOCARBAMOL,COc1ccccc1OCC(O)COC(N)=O +1989.0,CHEMBL1201118,Small molecule,CEFMETAZOLE SODIUM,CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21.[Na+] +1956.0,CHEMBL1201119,Small molecule,LIOTHYRONINE SODIUM,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-].[Na+] +1996.0,CHEMBL1201120,Small molecule,REMIFENTANIL HYDROCHLORIDE,CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1.Cl +1982.0,CHEMBL1201121,Small molecule,HETACILLIN POTASSIUM,CC1(C)S[C@@H]2[C@H](N3C(=O)[C@@H](c4ccccc4)NC3(C)C)C(=O)N2[C@H]1C(=O)[O-].[K+] +1989.0,CHEMBL1201124,Small molecule,KETOROLAC TROMETHAMINE,NC(CO)(CO)CO.O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O +1962.0,CHEMBL1201125,Small molecule,IOTHALAMATE MEGLUMINE,CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO +2006.0,CHEMBL1201127,Small molecule,DARUNAVIR ETHANOLATE,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1.CCO +2006.0,CHEMBL1201129,Small molecule,DECITABINE,Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 +2000.0,CHEMBL1201131,Small molecule,PIPERONYL BUTOXIDE,CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2 +1979.0,CHEMBL1201132,Small molecule,NALBUPHINE HYDROCHLORIDE,Cl.Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314 +2006.0,CHEMBL1201134,Small molecule,LUBIPROSTONE,CCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O1 +1952.0,CHEMBL1201138,Small molecule,LEUCOVORIN CALCIUM,Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O.[Ca+2] +1971.0,CHEMBL1201139,Small molecule,MEGESTROL ACETATE,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C +2006.0,CHEMBL1201141,Small molecule,IBUPROFEN LYSINE,CC(C)Cc1ccc(C(C)C(=O)O)cc1.NCCCC[C@H](N)C(=O)O +2006.0,CHEMBL1201142,Small molecule,RASAGILINE MESYLATE,C#CCN[C@@H]1CCc2ccccc21.CS(=O)(=O)O +1973.0,CHEMBL1201146,Small molecule,NORETHINDRONE ACETATE,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C +2006.0,CHEMBL1201147,Small molecule,OCTOCRYLENE,CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1 +1982.0,CHEMBL1201148,Small molecule,MEPREDNISONE,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO +1984.0,CHEMBL1201149,Small molecule,NALTREXONE HYDROCHLORIDE,Cl.O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 +1992.0,CHEMBL1201150,Small molecule,SUMATRIPTAN SUCCINATE,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1.O=C(O)CCC(=O)O +1961.0,CHEMBL1201151,Small molecule,MESTRANOL,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C +1995.0,CHEMBL1201152,Small molecule,NALMEFENE HYDROCHLORIDE,C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl +1984.0,CHEMBL1201153,Small molecule,ISOETHARINE MESYLATE,CCC(NC(C)C)C(O)c1ccc(O)c(O)c1.CS(=O)(=O)O +1957.0,CHEMBL1201154,Small molecule,PROCHLORPERAZINE EDISYLATE,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.O=S(=O)(O)CCS(=O)(=O)O +1975.0,CHEMBL1201155,Small molecule,LOXAPINE SUCCINATE,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1.O=C(O)CCC(=O)O +1964.0,CHEMBL1201156,Small molecule,NORTRIPTYLINE HYDROCHLORIDE,CNCCC=C1c2ccccc2CCc2ccccc21.Cl +2006.0,CHEMBL1201159,Small molecule,FENTANYL HYDROCHLORIDE,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.Cl +1969.0,CHEMBL1201161,Small molecule,MAFENIDE ACETATE,CC(=O)O.NCc1ccc(S(N)(=O)=O)cc1 +1994.0,CHEMBL1201162,Small molecule,DORZOLAMIDE HYDROCHLORIDE,CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl +1984.0,CHEMBL1201163,Small molecule,SUFENTANIL CITRATE,CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O +1982.0,CHEMBL1201165,Small molecule,QUINESTROL,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C +2006.0,CHEMBL1201167,Small molecule,CARVEDILOL PHOSPHATE,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12.O=P(O)(O)O +1959.0,CHEMBL1201168,Small molecule,ISOCARBOXAZID,Cc1cc(C(=O)NNCc2ccccc2)no1 +1980.0,CHEMBL1201170,Small molecule,LITHIUM CITRATE,O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Li+].[Li+].[Li+] +1976.0,CHEMBL1201171,Small molecule,PRAMOXINE HYDROCHLORIDE,CCCCOc1ccc(OCCCN2CCOCC2)cc1.Cl +1969.0,CHEMBL1201173,Small molecule,MEDRYSONE,CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C +2006.0,CHEMBL1201174,Small molecule,SITAGLIPTIN PHOSPHATE,N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.O.O=P(O)(O)O +1985.0,CHEMBL1201177,Small molecule,LEVOBUNOLOL HYDROCHLORIDE,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O.Cl +2007.0,CHEMBL1201178,Small molecule,LISDEXAMFETAMINE DIMESYLATE,CS(=O)(=O)O.CS(=O)(=O)O.C[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN +2007.0,CHEMBL1201179,Small molecule,LAPATINIB DITOSYLATE,CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.O +2007.0,CHEMBL1201180,Small molecule,DICLOFENAC EPOLAMINE,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl.OCCN1CCCC1 +2007.0,CHEMBL1201182,Small molecule,TEMSIROLIMUS,CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)C(C)(CO)CO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C +2007.0,CHEMBL1201187,Small molecule,MARAVIROC,Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 +2007.0,CHEMBL1201189,Small molecule,AMMONIA N 13,[13NH3] +2007.0,CHEMBL1201190,Small molecule,LEVOCETIRIZINE DIHYDROCHLORIDE,Cl.Cl.O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 +2007.0,CHEMBL1201191,Small molecule,LEVOCETIRIZINE,O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 +2007.0,CHEMBL1201192,Small molecule,ARMODAFINIL,NC(=O)C[S@@+]([O-])C(c1ccccc1)c1ccccc1 +1999.0,CHEMBL1201193,Small molecule,LEVOBUPIVACAINE,CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C +1989.0,CHEMBL1201195,Small molecule,CEFMETAZOLE,CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 +2003.0,CHEMBL1201196,Small molecule,SERTACONAZOLE,Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1 +1997.0,CHEMBL1201197,Small molecule,ALATROFLOXACIN,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H]1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]21 +1999.0,CHEMBL1201198,Small molecule,PEMIROLAST,Cc1cccn2c(=O)c(-c3nnn[nH]3)cnc12 +1943.0,CHEMBL1201201,Small molecule,METHAMPHETAMINE,CN[C@@H](C)Cc1ccccc1 +1954.0,CHEMBL1201203,Small molecule,BENZTROPINE,CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2 +1989.0,CHEMBL1201204,Small molecule,CEFPIRAMIDE,Cc1cc(O)c(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)cn1 +1990.0,CHEMBL1201206,Small molecule,PIPECURONIUM,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H](N3CC[N+](C)(C)CC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1 +1965.0,CHEMBL1201207,Small molecule,BETAMETHASONE PHOSPHORIC ACID,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +1982.0,CHEMBL1201208,Small molecule,PHENMETRAZINE,CC1NCCOC1c1ccccc1 +1960.0,CHEMBL1201210,Small molecule,PROPIOMAZINE,CCC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2 +1996.0,CHEMBL1201212,Small molecule,MIDODRINE,COc1ccc(OC)c(C(O)CNC(=O)CN)c1 +1979.0,CHEMBL1201213,Small molecule,ISOETHARINE,CCC(NC(C)C)C(O)c1ccc(O)c(O)c1 +1990.0,CHEMBL1201216,Small molecule,DAPIPRAZOLE,Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1 +1982.0,CHEMBL1201217,Small molecule,DYCLONINE,CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1 +1978.0,CHEMBL1201218,Small molecule,CEFAMANDOLE NAFATE,Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](OC=O)c3ccccc3)[C@H]2SC1 +1984.0,CHEMBL1201219,Small molecule,VECURONIUM,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1 +1954.0,CHEMBL1201220,Small molecule,DIATRIZOIC ACID,CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I +2007.0,CHEMBL1201222,Small molecule,LISDEXAMFETAMINE,C[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN +1987.0,CHEMBL1201224,Small molecule,CEFMENOXIME,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 +1982.0,CHEMBL1201227,Small molecule,CYCRIMINE,OC(CCN1CCCCC1)(c1ccccc1)C1CCCC1 +1959.0,CHEMBL1201229,Small molecule,DEMECARIUM,CN(CCCCCCCCCCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1)C(=O)Oc1cccc([N+](C)(C)C)c1 +1973.0,CHEMBL1201231,Small molecule,PREDNISOLONE PHOSPHORIC ACID,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)(O)O +1957.0,CHEMBL1201232,Small molecule,ISOPROPAMIDE,CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C +1962.0,CHEMBL1201233,Small molecule,METHYLDOPATE,CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1 +1951.0,CHEMBL1201234,Small molecule,MEPHENTERMINE,CNC(C)(C)Cc1ccccc1 +1943.0,CHEMBL1201235,Small molecule,METHYLHOMATROPINE,C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2 +1975.0,CHEMBL1201236,Small molecule,CARBIDOPA,C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O +1985.0,CHEMBL1201237,Small molecule,LEVOBUNOLOL,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O +1989.0,CHEMBL1201242,Small molecule,INDECAINIDE,CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21 +1962.0,CHEMBL1201243,Small molecule,IPODATE,CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)O)c1I +1994.0,CHEMBL1201244,Small molecule,ROCURONIUM,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1 +1954.0,CHEMBL1201245,Small molecule,BROMODIPHENHYDRAMINE,CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1 +1995.0,CHEMBL1201248,Small molecule,CISATRACURIUM,COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC +1974.0,CHEMBL1201250,Small molecule,BENZQUINAMIDE,CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O +1997.0,CHEMBL1201251,Small molecule,ARBUTAMINE,Oc1ccc(CCCCNC[C@H](O)c2ccc(O)c(O)c2)cc1 +1974.0,CHEMBL1201256,Small molecule,TRIMETHOBENZAMIDE,COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC +1982.0,CHEMBL1201260,Small molecule,BETHANIDINE,C/N=C(\NC)NCc1ccccc1 +1969.0,CHEMBL1201261,Small molecule,TYROPANOIC ACID,CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I +1980.0,CHEMBL1201262,Small molecule,DIPIVEFRIN,CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1 +1956.0,CHEMBL1201263,Small molecule,HYDROCORTAMATE,CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +1951.0,CHEMBL1201264,Small molecule,METHANTHELINE,CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21 +1959.0,CHEMBL1201265,Small molecule,METHYLPREDNISOLONE HEMISUCCINATE,C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCC(=O)O)[C@@]2(C)C=CC(=O)C=C12 +1993.0,CHEMBL1201266,Small molecule,LODOXAMIDE,N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1 +1982.0,CHEMBL1201269,Small molecule,CHLORPHENTERMINE,CC(C)(N)Cc1ccc(Cl)cc1 +1967.0,CHEMBL1201270,Small molecule,METHENAMINE,C1N2CN3CN1CN(C2)C3 +1982.0,CHEMBL1201271,Small molecule,BUCLIZINE,CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 +1982.0,CHEMBL1201273,Small molecule,PROTOKYLOL,CC(Cc1ccc2c(c1)OCO2)NCC(O)c1ccc(O)c(O)c1 +2000.0,CHEMBL1201274,Small molecule,LEVOBETAXOLOL,CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1 +1981.0,CHEMBL1201275,Small molecule,ISOSULFAN BLUE,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)O)cc1 +1959.0,CHEMBL1201281,Small molecule,CHLORAMPHENICOL SUCCINIC ACID,O=C(O)CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1 +2004.0,CHEMBL1201284,Small molecule,CINACALCET,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 +1982.0,CHEMBL1201286,Small molecule,OXYPHENONIUM,CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 +1963.0,CHEMBL1201287,Small molecule,DEXBROMPHENIRAMINE,CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1 +1974.0,CHEMBL1201288,Small molecule,DANTROLENE,O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1 +1986.0,CHEMBL1201289,Small molecule,CLINDAMYCIN PALMITATE,CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC +1985.0,CHEMBL1201291,Small molecule,IOXAGLIC ACID,CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I +2004.0,CHEMBL1201293,Small molecule,ACAMPROSATE,CC(=O)NCCCS(=O)(=O)O +1960.0,CHEMBL1201294,Small molecule,DIPHENOXYLATE,CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1 +1984.0,CHEMBL1201295,Small molecule,BITOLTEROL,Cc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1 +1962.0,CHEMBL1201300,Small molecule,IOTHALAMIC ACID,CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I +1959.0,CHEMBL1201302,Small molecule,DEXAMETHASONE PHOSPHORIC ACID,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +1982.0,CHEMBL1201303,Small molecule,PYRVINIUM,Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1 +1959.0,CHEMBL1201304,Small molecule,INDOCYANINE GREEN,CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21 +1987.0,CHEMBL1201308,Small molecule,IOFETAMINE,CC(C)NC(C)Cc1ccc(I)cc1 +1982.0,CHEMBL1201313,Small molecule,CHLOPHEDIANOL,CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl +2001.0,CHEMBL1201314,Small molecule,VALGANCICLOVIR,CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21 +1982.0,CHEMBL1201317,Small molecule,TRICLOFOS,O=P(O)(O)OCC(Cl)(Cl)Cl +1954.0,CHEMBL1201319,Small molecule,METARAMINOL,C[C@H](N)[C@H](O)c1cccc(O)c1 +2001.0,CHEMBL1201320,Small molecule,ESOMEPRAZOLE,COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1 +1978.0,CHEMBL1201321,Small molecule,DIFENOXIN,N#CC(CCN1CCC(C(=O)O)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1 +1982.0,CHEMBL1201323,Small molecule,BETAZOLE,NCCc1cc[nH]n1 +1982.0,CHEMBL1201325,Small molecule,HEXOCYCLIUM,C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1 +1982.0,CHEMBL1201328,Small molecule,CARPHENAZINE,CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2 +1982.0,CHEMBL1201329,Small molecule,TRIMETHAPHAN,O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1 +1961.0,CHEMBL1201335,Small molecule,GLYCOPYRRONIUM,C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1 +1996.0,CHEMBL1201336,Small molecule,FOSPHENYTOIN,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O +1974.0,CHEMBL1201338,Small molecule,CYCLOPENTOLATE,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 +1982.0,CHEMBL1201340,Small molecule,DIPHEMANIL,C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1 +1960.0,CHEMBL1201341,Small molecule,ECHOTHIOPHATE,CCOP(=O)(OCC)SCC[N+](C)(C)C +1982.0,CHEMBL1201342,Small molecule,METHIXENE,CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1 +1946.0,CHEMBL1201345,Small molecule,TETRADECYL SULFURIC ACID,CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)O +2000.0,CHEMBL1201346,Small molecule,BALSALAZIDE,O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1 +1982.0,CHEMBL1201347,Small molecule,ANILERIDINE,CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1 +1982.0,CHEMBL1201349,Small molecule,HEXAFLUORENIUM,C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21 +1999.0,CHEMBL1201352,Small molecule,RAPACURONIUM,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1 +1981.0,CHEMBL1201353,Small molecule,DEXCHLORPHENIRAMINE,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 +1954.0,CHEMBL1201354,Small molecule,TRIDIHEXETHYL,CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1 +1946.0,CHEMBL1201356,Small molecule,METHYLERGONOVINE,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 +2008.0,CHEMBL1201728,Small molecule,DESVENLAFAXINE SUCCINATE,CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.O=C(O)CCC(=O)O +2009.0,CHEMBL1201729,Small molecule,DRONEDARONE HYDROCHLORIDE,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1.Cl +2007.0,CHEMBL1201731,Small molecule,NEBIVOLOL HYDROCHLORIDE,Cl.OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1 +2009.0,CHEMBL1201733,Small molecule,PAZOPANIB HYDROCHLORIDE,Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O.Cl +2008.0,CHEMBL1201734,Small molecule,BENDAMUSTINE HYDROCHLORIDE,Cl.Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21 +2008.0,CHEMBL1201735,Small molecule,BUPROPION HYDROBROMIDE,Br.CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1 +2007.0,CHEMBL1201740,Small molecule,NILOTINIB HYDROCHLORIDE MONOHYDRATE,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.Cl.O +2009.0,CHEMBL1201743,Small molecule,SAXAGLIPTIN HYDROCHLORIDE,Cl.N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2 +2008.0,CHEMBL1201745,Small molecule,CHOLINE FENOFIBRATE,CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)[O-].C[N+](C)(C)CCO +2009.0,CHEMBL1201746,Small molecule,PRALATREXATE,C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 +2010.0,CHEMBL1201747,Small molecule,ALCAFTADINE,CN1CCC(=C2c3ccccc3CCn3c(C=O)cnc32)CC1 +2010.0,CHEMBL1201748,Small molecule,CABAZITAXEL,CO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C +2008.0,CHEMBL1201749,Small molecule,DIFLUPREDNATE,CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +2007.0,CHEMBL1201752,Small molecule,IXABEPILONE,C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1 +2009.0,CHEMBL1201753,Small molecule,PITAVASTATIN,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 +2008.0,CHEMBL1201754,Small molecule,RUFINAMIDE,NC(=O)c1cn(Cc2c(F)cccc2F)nn1 +2009.0,CHEMBL1201758,Small molecule,BEPOTASTINE,O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1 +2009.0,CHEMBL1201759,Small molecule,BEPOTASTINE BESYLATE,O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1.O=S(=O)(O)c1ccccc1 +2009.0,CHEMBL1201760,Small molecule,BESIFLOXACIN,N[C@@H]1CCCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 +2009.0,CHEMBL1201761,Small molecule,BESIFLOXACIN HYDROCHLORIDE,Cl.N[C@@H]1CCCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 +2008.0,CHEMBL1201764,Small molecule,FESOTERODINE,CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1 +2008.0,CHEMBL1201765,Small molecule,FESOTERODINE FUMARATE,CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1.O=C(O)/C=C/C(=O)O +2008.0,CHEMBL1201766,Small molecule,FOSPROPOFOL,CC(C)c1cccc(C(C)C)c1OCOP(=O)(O)O +2008.0,CHEMBL1201770,Small molecule,METHYLNALTREXONE BROMIDE,C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.[Br-] +2009.0,CHEMBL1201772,Small molecule,PRASUGREL,CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2 +2009.0,CHEMBL1201773,Small molecule,PRASUGREL HYDROCHLORIDE,CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2.Cl +2007.0,CHEMBL1201774,Small molecule,SAPROPTERIN,C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1 +2007.0,CHEMBL1201775,Small molecule,SAPROPTERIN DIHYDROCHLORIDE,C[C@H](O)[C@H](O)[C@H]1CNc2[nH]c(N)nc(=O)c2N1.Cl.Cl +2008.0,CHEMBL1201776,Small molecule,TAPENTADOL,CC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C +2008.0,CHEMBL1201777,Small molecule,TAPENTADOL HYDROCHLORIDE,CC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C.Cl +2010.0,CHEMBL1201780,Small molecule,CARGLUMIC ACID,NC(=O)N[C@@H](CCC(=O)O)C(=O)O +2008.0,CHEMBL1201782,Small molecule,FOSAPREPITANT DIMEGLUMINE,CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.C[C@@H](O[C@H]1OCCN(Cc2nn(P(=O)(O)O)c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +2010.0,CHEMBL1201784,Small molecule,HEXAMINOLEVULINATE,CCCCCCOC(=O)CCC(=O)CN +2010.0,CHEMBL1201785,Small molecule,HEXAMINOLEVULINATE HYDROCHLORIDE,CCCCCCOC(=O)CCC(=O)CN.Cl +1982.0,CHEMBL1201786,Small molecule,LAPYRIUM,CCCCCCCCCCCC(=O)OCCNC(=O)C[n+]1ccccc1 +1982.0,CHEMBL1201787,Small molecule,LAPYRIUM CHLORIDE,CCCCCCCCCCCC(=O)OCCNC(=O)C[n+]1ccccc1.[Cl-] +1985.0,CHEMBL1201794,Small molecule,RIBOFLAVIN 5'-PHOSPHATE,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C +2007.0,CHEMBL1201798,Small molecule,SEVELAMER,C=CCN.ClCC1CO1 +2007.0,CHEMBL1201799,Small molecule,SEVELAMER CARBONATE,C=CCN.ClCC1CO1.O=C(O)O +2009.0,CHEMBL1201863,Small molecule,DEXLANSOPRAZOLE,Cc1c(OCC(F)(F)F)ccnc1C[S@@+]([O-])c1nc2ccccc2[nH]1 +2010.0,CHEMBL1201864,Small molecule,DIENOGEST,C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N +2017.0,CHEMBL1201891,Small molecule,DEFLAZACORT,CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C +1990.0,CHEMBL1204165,Small molecule,DILEVALOL HYDROCHLORIDE,C[C@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1.Cl +2018.0,CHEMBL1208155,Small molecule,ELAGOLIX,COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F +1971.0,CHEMBL1208422,Small molecule,ROSE BENGAL FREE ACID,O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12 +1992.0,CHEMBL1208642,Small molecule,THIOSULFURIC ACID,O=S(O)(O)=S +1982.0,CHEMBL1208646,Small molecule,THEOPHYLLINE GLYCINATE,Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCC(=O)O +2013.0,CHEMBL1213165,Small molecule,DOLUTEGRAVIR SODIUM,C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N12.[Na+] +2014.0,CHEMBL1213250,Small molecule,CEFTOLOZANE SULFATE,Cn1c(N)c(NC(=O)NCCN)c[n+]1CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3nsc(N)n3)[C@H]2SC1.O=S(=O)(O)O +1972.0,CHEMBL1213252,Small molecule,CLORAZEPIC ACID,O=C(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O +1957.0,CHEMBL1213351,Small molecule,PROPOXYPHENE,CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C +2012.0,CHEMBL1214124,Small molecule,PERAMPANEL,N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O +2013.0,CHEMBL1229211,Small molecule,DOLUTEGRAVIR,C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12 +2011.0,CHEMBL1229517,Small molecule,VEMURAFENIB,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F +2021.0,CHEMBL1230314,Small molecule,ESTETROL,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2O +2010.0,CHEMBL1231574,Small molecule,LEVOMEFOLIC ACID,CN1c2c([nH]c(N)nc2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 +2010.0,CHEMBL1231723,Small molecule,POLIDOCANOL,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO +2015.0,CHEMBL1234886,Small molecule,OXYGEN,O=O +1982.0,CHEMBL1236802,Small molecule,XENON,[Xe] +2010.0,CHEMBL1237021,Small molecule,LURASIDONE,O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1 +1995.0,CHEMBL1237044,Small molecule,TRAMADOL,COc1cccc(C2(O)CCCCC2CN(C)C)c1 +1970.0,CHEMBL1237054,Small molecule,PLICAMYCIN,CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@@H]2C[C@@H](O)[C@@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@H](O)[C@@H](C)O1 +1984.0,CHEMBL1237055,Small molecule,HYDROMORPHONE HYDROCHLORIDE,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5.Cl +2009.0,CHEMBL1237061,Small molecule,PITAVASTATIN CALCIUM,O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Ca+2] +1995.0,CHEMBL1237065,Small molecule,TRAMADOL HYDROCHLORIDE,COc1cccc(C2(O)CCCCC2CN(C)C)c1.Cl +2005.0,CHEMBL1237070,Small molecule,MICAFUNGIN SODIUM,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)[O-])c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1.[Na+] +1995.0,CHEMBL1237072,Small molecule,DIRITHROMYCIN,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O +1993.0,CHEMBL1237080,Small molecule,GRANISETRON HYDROCHLORIDE,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2.Cl +1956.0,CHEMBL1237082,Small molecule,MECAMYLAMINE HYDROCHLORIDE,CNC1(C)C2CCC(C2)C1(C)C.Cl +1991.0,CHEMBL1237099,Small molecule,DOXACURIUM CHLORIDE,COc1cc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.[Cl-].[Cl-] +1993.0,CHEMBL1237102,Small molecule,LEVOCABASTINE HYDROCHLORIDE,C[C@@H]1CN([C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1.Cl +1957.0,CHEMBL1237104,Small molecule,PROPOXYPHENE HYDROCHLORIDE,CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C.Cl +1979.0,CHEMBL1237105,Small molecule,CARBOPROST TROMETHAMINE,CCCCC[C@](C)(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O.NC(CO)(CO)CO +2002.0,CHEMBL1237119,Small molecule,TREPROSTINIL,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +1979.0,CHEMBL1237122,Small molecule,CARBOPROST,CCCCC[C@](C)(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +1991.0,CHEMBL1237123,Small molecule,DOXACURIUM,COc1cc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC +2008.0,CHEMBL1237132,Small molecule,CLEVIDIPINE,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl +1980.0,CHEMBL1237135,Small molecule,MAPROTILINE HYDROCHLORIDE,CNCCCC12CCC(c3ccccc31)c1ccccc12.Cl +2017.0,CHEMBL1241951,Small molecule,LETERMOVIR,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 +1982.0,CHEMBL1254682,Small molecule,LEVALLORPHAN,C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13 +2016.0,CHEMBL1255654,Small molecule,TETRACAINE HYDROCHLORIDE,CCCCNc1ccc(C(=O)OCCN(C)C)cc1.Cl +2011.0,CHEMBL1255800,Small molecule,FIDAXOMICIN,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C +2012.0,CHEMBL1256137,Small molecule,CYSTEAMINE HYDROCHLORIDE,Cl.NCCS +2011.0,CHEMBL1256391,Small molecule,PIRFENIDONE,Cc1ccc(=O)n(-c2ccccc2)c1 +2001.0,CHEMBL1256786,Small molecule,FORMOTEROL,COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1 +1984.0,CHEMBL1256818,Small molecule,DEXTROMETHORPHAN HYDROBROMIDE,Br.COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3.O +1984.0,CHEMBL1256842,Small molecule,NOMIFENSINE MALEATE,CN1Cc2c(N)cccc2C(c2ccccc2)C1.O=C(O)/C=C\C(=O)O +1965.0,CHEMBL1256958,Small molecule,EPINEPHRINE BITARTRATE,CNC[C@H](O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O +1959.0,CHEMBL1257040,Small molecule,TRIFLUOPERAZINE HYDROCHLORIDE,CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl.Cl +2018.0,CHEMBL1257073,Small molecule,TECOVIRIMAT,O=C(NN1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]2C1=O)c1ccc(C(F)(F)F)cc1 +2013.0,CHEMBL1259059,Small molecule,SOFOSBUVIR,CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1 +2015.0,CHEMBL1269025,Small molecule,EDOXABAN,CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1 +2000.0,CHEMBL1276308,Small molecule,MIFEPRISTONE,CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C +2019.0,CHEMBL1287853,Small molecule,FEDRATINIB,Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1 +2021.0,CHEMBL1289494,Small molecule,TIVOZANIB,COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC +2015.0,CHEMBL1289601,Small molecule,LENVATINIB,COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O +2012.0,CHEMBL1289926,Small molecule,AXITINIB,CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1 +1956.0,CHEMBL1314751,Small molecule,PROCHLORPERAZINE MALEATE,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O +1974.0,CHEMBL1315867,Small molecule,TERBUTALINE SULFATE,CC(C)(C)NCC(O)c1cc(O)cc(O)c1.CC(C)(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(O)O +1982.0,CHEMBL1318287,Small molecule,PENTOLINIUM TARTRATE,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1.O=C([O-])[C@H](O)[C@@H](O)C(=O)O.O=C([O-])[C@H](O)[C@@H](O)C(=O)O +1974.0,CHEMBL1334033,Small molecule,PERHEXILINE MALEATE,C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1.O=C(O)/C=C\C(=O)O +1953.0,CHEMBL1354199,Small molecule,METHSCOPOLAMINE BROMIDE,C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-] +1982.0,CHEMBL1357648,Small molecule,AMODIAQUINE HYDROCHLORIDE,CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O.Cl.Cl.O.O +1959.0,CHEMBL1364144,Small molecule,METHYLPREDNISOLONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +1991.0,CHEMBL1367605,Small molecule,RITODRINE HYDROCHLORIDE,CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1.Cl +1940.0,CHEMBL1370561,Small molecule,AMINOPHYLLINE,Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCCN +1958.0,CHEMBL1374379,Small molecule,BENZONATATE,CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1 +2001.0,CHEMBL1375743,Small molecule,ZIPRASIDONE HYDROCHLORIDE,Cl.O.O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1 +1973.0,CHEMBL1382627,Small molecule,"SULFADIAZINE, SILVER",Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1.[Ag+] +1981.0,CHEMBL1398126,Small molecule,AMILORIDE HYDROCHLORIDE,Cl.N=C(N)NC(=O)c1nc(Cl)c(N)nc1N.O.O +1987.0,CHEMBL1417019,Small molecule,MITOXANTRONE HYDROCHLORIDE,Cl.Cl.O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21 +1950.0,CHEMBL1434513,Small molecule,NOREPINEPHRINE BITARTRATE,NC[C@H](O)c1ccc(O)c(O)c1.O.O=C(O)C(O)C(O)C(=O)O +1982.0,CHEMBL1441059,Small molecule,ALBUTEROL SULFATE,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.O=S(=O)(O)O +1959.0,CHEMBL1448187,Small molecule,FLUPHENAZINE HYDROCHLORIDE,Cl.Cl.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 +1997.0,CHEMBL1452696,Small molecule,FEPRAZONE,CC(C)=CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O +1992.0,CHEMBL1472989,Small molecule,BISOPROLOL FUMARATE,CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.O=C(O)/C=C/C(=O)O +1961.0,CHEMBL1474889,Small molecule,CLOBUTINOL,CC(CN(C)C)C(C)(O)Cc1ccc(Cl)cc1 +2002.0,CHEMBL1516474,Small molecule,TEGASEROD MALEATE,CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12.O=C(O)/C=C\C(=O)O +2016.0,CHEMBL1523964,Small molecule,EPHEDRINE SULFATE,CN[C@@H](C)[C@H](O)c1ccccc1.CN[C@@H](C)[C@H](O)c1ccccc1.O=S(=O)(O)O +1973.0,CHEMBL1530428,Small molecule,DEXAMETHASONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +1997.0,CHEMBL1534525,Small molecule,MIBEFRADIL DIHYDROCHLORIDE,COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C.Cl.Cl +1980.0,CHEMBL1562610,Small molecule,MECLOFENAMATE SODIUM,Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl.O.[Na+] +2003.0,CHEMBL1567328,Small molecule,OMEPRAZOLE MAGNESIUM,COc1ccc2[n-]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[n-]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.[Mg+2] +1973.0,CHEMBL1568057,Small molecule,METAPROTERENOL SULFATE,CC(C)NCC(O)c1cc(O)cc(O)c1.CC(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(O)O +1965.0,CHEMBL1568276,Small molecule,NAFCILLIN SODIUM,CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+] +2022.0,CHEMBL1568698,Small molecule,GANAXOLONE,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C +1962.0,CHEMBL1593906,Small molecule,LEVOPROPOXYPHENE NAPSYLATE,CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C.O=S(=O)(O)c1ccc2ccccc2c1 +1995.0,CHEMBL1607273,Small molecule,CETIRIZINE HYDROCHLORIDE,Cl.Cl.O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 +1964.0,CHEMBL1607480,Small molecule,OXYTETRACYCLINE HYDROCHLORIDE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.Cl +2020.0,CHEMBL1614701,Small molecule,SELUMETINIB,Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21 +2010.0,CHEMBL1615369,Small molecule,DABIGATRAN ETEXILATE MESYLATE,CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.CS(=O)(=O)O +2010.0,CHEMBL1615371,Small molecule,LEVOMEFOLATE CALCIUM,CN1c2c([nH]c(N)nc2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1.[Ca+2] +2010.0,CHEMBL1615372,Small molecule,LURASIDONE HYDROCHLORIDE,Cl.O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1 +2011.0,CHEMBL1615374,Small molecule,VILAZODONE HYDROCHLORIDE,Cl.N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1 +1993.0,CHEMBL1615438,Small molecule,LEVOCABASTINE,C[C@@H]1CN([C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1 +1976.0,CHEMBL1615439,Small molecule,PHENDIMETRAZINE,C[C@H]1[C@H](c2ccccc2)OCCN1C +2018.0,CHEMBL1615779,Small molecule,IOBENGUANE I 131,N=C(N)NCc1cccc([131I])c1 +1986.0,CHEMBL1621597,Small molecule,IPRATROPIUM,CC(C)[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2 +1982.0,CHEMBL1626570,Small molecule,HEXOCYCLIUM METHYLSULFATE,COS(=O)(=O)[O-].C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1 +2020.0,CHEMBL1627367,Small molecule,FLUOROESTRADIOL,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](F)[C@@H]2O +1969.0,CHEMBL1628227,Small molecule,DOXEPIN,CN(C)CCC=C1c2ccccc2COc2ccccc21 +1976.0,CHEMBL1628233,Small molecule,FLUORESCEIN SODIUM,O=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc([O-])ccc12.[Na+].[Na+] +1969.0,CHEMBL1628234,Small molecule,DOXEPIN HYDROCHLORIDE,CN(C)CCC=C1c2ccccc2COc2ccccc21.Cl +1948.0,CHEMBL1628385,Small molecule,PROCAINE BENZYLPENICILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CCN(CC)CCOC(=O)c1ccc(N)cc1 +2011.0,CHEMBL1628502,Small molecule,GABAPENTIN ENACARBIL,CC(OC(=O)NCC1(CC(=O)O)CCCCC1)OC(=O)C(C)C +2011.0,CHEMBL1628504,Small molecule,RILPIVIRINE HYDROCHLORIDE,Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.Cl +2021.0,CHEMBL1631694,Small molecule,FEXINIDAZOLE,CSc1ccc(OCc2ncc([N+](=O)[O-])n2C)cc1 +1976.0,CHEMBL1644695,Small molecule,SODIUM IODIDE,[I-].[Na+] +2018.0,CHEMBL1650559,Small molecule,PLAZOMICIN,CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNCCO)=CC[C@H]3N)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN)OC[C@]1(C)O +1986.0,CHEMBL1650619,Small molecule,PYRITHIONE,On1ccccc1=S +1982.0,CHEMBL1651906,Small molecule,STREPTOZOCIN,CN(N=O)C(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O +2010.0,CHEMBL1683544,Small molecule,ERIBULIN MESYLATE,C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C.CS(=O)(=O)O +2010.0,CHEMBL1683590,Small molecule,ERIBULIN,C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C +2015.0,CHEMBL1689063,Small molecule,AVIBACTAM,NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O +2018.0,CHEMBL1689772,Small molecule,OMADACYCLINE,CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O +1981.0,CHEMBL1697708,Small molecule,MEZLOCILLIN SODIUM,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+] +2012.0,CHEMBL1697768,Small molecule,SODIUM PICOSULFATE,O=S(=O)([O-])Oc1ccc(C(c2ccc(OS(=O)(=O)[O-])cc2)c2ccccn2)cc1.[Na+].[Na+] +1998.0,CHEMBL1722209,Small molecule,TOLTERODINE TARTRATE,Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1.O=C(O)C(O)C(O)C(=O)O +1961.0,CHEMBL1723241,Small molecule,SULFACETAMIDE SODIUM,CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1.O.[Na+] +2015.0,CHEMBL1738797,Small molecule,ALECTINIB,CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O +1962.0,CHEMBL1738990,Small molecule,LEVOPROPOXYPHENE,CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C +2012.0,CHEMBL1741134,Small molecule,PICOSULFURIC ACID,O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1 +2003.0,CHEMBL1744447,Small molecule,ROSUVASTATIN CALCIUM,CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2] +2017.0,CHEMBL1770248,Small molecule,ERTUGLIFLOZIN,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +2012.0,CHEMBL1774461,Small molecule,FLORBETAPIR F 18,CNc1ccc(/C=C/c2ccc(OCCOCCOCC[18F])nc2)cc1 +2018.0,CHEMBL1788132,Small molecule,LOFEXIDINE HYDROCHLORIDE,CC(Oc1c(Cl)cccc1Cl)C1=NCCN1.Cl +2011.0,CHEMBL1789842,Small molecule,INDACATEROL MALEATE,CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2.O=C(O)/C=C\C(=O)O +2011.0,CHEMBL1789941,Small molecule,RUXOLITINIB,N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1 +1983.0,CHEMBL1790041,Small molecule,RANITIDINE,CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1 +2011.0,CHEMBL1795071,Small molecule,RUXOLITINIB PHOSPHATE,N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O +2015.0,CHEMBL1796997,Small molecule,HELIUM,[He] +2020.0,CHEMBL1800159,Small molecule,RELUGOLIX,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +2021.0,CHEMBL1834657,Small molecule,INFIGRATINIB PHOSPHATE,CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1.O=P(O)(O)O +2021.0,CHEMBL1852688,Small molecule,INFIGRATINIB,CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1 +2010.0,CHEMBL1863513,Small molecule,INGENOL MEBUTATE,C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +2013.0,CHEMBL1873475,Small molecule,IBRUTINIB,C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 +1980.0,CHEMBL1874750,Small molecule,CINEPAZIDE,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC +2004.0,CHEMBL1888176,Small molecule,TROSPIUM,O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 +1996.0,CHEMBL1889140,Small molecule,ROPIVACAINE HYDROCHLORIDE,CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C.Cl +2004.0,CHEMBL1900528,Small molecule,TIOTROPIUM,C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12 +1992.0,CHEMBL1908307,Small molecule,FLOSEQUINAN,Cn1cc([S+](C)[O-])c(=O)c2ccc(F)cc21 +1986.0,CHEMBL1908359,Small molecule,SODIUM MONOFLUOROPHOSPHATE,O=P([O-])([O-])F.[Na+].[Na+] +2009.0,CHEMBL1908360,Small molecule,EVEROLIMUS,CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C +2008.0,CHEMBL1908361,Small molecule,LEVOLEUCOVORIN CALCIUM,Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O.[Ca+2] +2014.0,CHEMBL1908370,Small molecule,FINAFLOXACIN,N#Cc1c(N2C[C@@H]3NCCO[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 +1982.0,CHEMBL1908377,Small molecule,PYRVINIUM PAMOATE,Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.O=C([O-])c1cc2ccccc2c(Cc2c(O)c(C(=O)[O-])cc3ccccc23)c1O +2008.0,CHEMBL1908841,Small molecule,LEVOLEUCOVORIN,Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O +2014.0,CHEMBL1908906,Small molecule,FLORBETABEN,CNc1ccc(/C=C/c2ccc(OCCOCCOCCF)cc2)cc1 +2016.0,CHEMBL1908917,Small molecule,FLUCICLOVINE,N[C@]1(C(=O)O)C[C@@H](F)C1 +2012.0,CHEMBL1908919,Small molecule,FLORBETAPIR,CNc1ccc(/C=C/c2ccc(OCCOCCOCCF)nc2)cc1 +2011.0,CHEMBL1945778,Small molecule,IOFLUPANE,COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2CCCF +2012.0,CHEMBL1946170,Small molecule,REGORAFENIB,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +2006.0,CHEMBL1951071,Small molecule,ARFORMOTEROL TARTRATE,COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1.O=C(O)C(O)C(O)C(=O)O +2018.0,CHEMBL1951095,Small molecule,ERAVACYCLINE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)CN5CCCC5)cc(F)c4C[C@H]3C[C@@H]12 +2011.0,CHEMBL1963681,Small molecule,AVANAFIL,COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl +2012.0,CHEMBL1963683,Small molecule,TAFLUPROST,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(F)(F)COc2ccccc2)[C@H](O)C[C@@H]1O +2019.0,CHEMBL1983268,Small molecule,ENTRECTINIB,CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1 +2018.0,CHEMBL1983350,Small molecule,STIRIPENTOL,CC(C)(C)C(O)/C=C/c1ccc2c(c1)OCO2 +2021.0,CHEMBL2005186,Small molecule,BELUMOSUDIL,CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1 +2019.0,CHEMBL2009089,Small molecule,SELENIOUS ACID,O=[Se](O)O +2012.0,CHEMBL2010601,Small molecule,IVACAFTOR,CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O +2008.0,CHEMBL2021422,Small molecule,FOSPROPOFOL DISODIUM,CC(C)c1cccc(C(C)C)c1OCOP(=O)([O-])[O-].[Na+].[Na+] +1981.0,CHEMBL2021423,Small molecule,MAGNESIUM SULFATE ANHYDROUS,O=S(=O)([O-])[O-].[Mg+2] +2010.0,CHEMBL2021424,Small molecule,POTASSIUM SULFATE,O=S(=O)([O-])[O-].[K+].[K+] +1959.0,CHEMBL2021430,Small molecule,DEXAMETHASONE SODIUM PHOSPHATE,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+] +1953.0,CHEMBL2023895,Small molecule,HYDROXYSTILBAMIDINE ISETHIONATE,N=C(N)c1ccc(/C=C/c2ccc(C(=N)N)cc2O)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO +2015.0,CHEMBL2023898,Small molecule,DACLATASVIR,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C +2015.0,CHEMBL2024517,Small molecule,CARIPRAZINE HYDROCHLORIDE,CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1.Cl +2015.0,CHEMBL2028019,Small molecule,CARIPRAZINE,CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1 +2011.0,CHEMBL2028661,Small molecule,AZILSARTAN MEDOXOMIL,CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 +2013.0,CHEMBL2028663,Small molecule,DABRAFENIB,CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1 +2022.0,CHEMBL2035187,Small molecule,PACRITINIB,C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2 +2006.0,CHEMBL2040682,Small molecule,CICLESONIDE,CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C +2013.0,CHEMBL2042122,Small molecule,FLUTEMETAMOL F 18,CNc1ccc(-c2nc3ccc(O)cc3s2)cc1[18F] +2018.0,CHEMBL2043437,Small molecule,GLASDEGIB,CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1 +2016.0,CHEMBL2048028,Small molecule,LIFITEGRAST,CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1 +2011.0,CHEMBL2048484,Small molecule,CANAGLIFLOZIN,Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1 +1976.0,CHEMBL2062163,Small molecule,PHENDIMETRAZINE TARTRATE,C[C@H]1[C@H](c2ccccc2)OCCN1C.O=C(O)C(O)C(O)C(=O)O +1996.0,CHEMBL2062257,Small molecule,BRIMONIDINE TARTRATE,Brc1c(NC2=NCCN2)ccc2nccnc12.O=C(O)C(O)C(O)C(=O)O +2006.0,CHEMBL2062259,Small molecule,VARENICLINE TARTRATE,O=C(O)C(O)C(O)C(=O)O.c1cnc2cc3c(cc2n1)C1CNCC3C1 +1954.0,CHEMBL2062262,Small molecule,METARAMINOL BITARTRATE,C[C@H](N)[C@H](O)c1cccc(O)c1.O=C(O)C(O)C(O)C(=O)O +1994.0,CHEMBL2062263,Small molecule,CYSTEAMINE BITARTRATE,NCCS.O=C(O)C(O)C(O)C(=O)O +1973.0,CHEMBL2062264,Small molecule,PHENYLEPHRINE BITARTRATE,CNC[C@H](O)c1cccc(O)c1.O=C(O)C(O)C(O)C(=O)O +1983.0,CHEMBL2062266,Small molecule,DIHYDROCODEINE BITARTRATE,COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341.O=C(O)C(O)C(O)C(=O)O +1982.0,CHEMBL2062276,Small molecule,LEVALLORPHAN TARTRATE,C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.O=C(O)C(O)C(O)C(=O)O +1978.0,CHEMBL2062335,Small molecule,METOPROLOL TARTRATE,COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)C(O)C(O)C(=O)O +2016.0,CHEMBL2063090,Small molecule,GRAZOPREVIR,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1 +2022.0,CHEMBL2064032,Small molecule,VONOPRAZAN FUMARATE,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1.O=C(O)/C=C/C(=O)O +2004.0,CHEMBL2068724,Small molecule,ACAMPROSATE CALCIUM,CC(=O)NCCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)[O-].[Ca+2] +2022.0,CHEMBL2079130,Small molecule,VONOPRAZAN,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1 +1962.0,CHEMBL2079587,Small molecule,STANOZOLOL,C[C@]12Cc3c[nH]nc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O +2012.0,CHEMBL2095207,Small molecule,CHOLINE C-11,C[N+](C)([11CH3])CCO.[Cl-] +2012.0,CHEMBL2095208,Small molecule,COBICISTAT,CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 +2012.0,CHEMBL2095209,Small molecule,ICOSAPENT ETHYL,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC +2012.0,CHEMBL2095211,Small molecule,LORCASERIN HYDROCHLORIDE,C[C@H]1CNCCc2ccc(Cl)cc21.Cl +2012.0,CHEMBL2095212,Small molecule,MIRABEGRON,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1 +1972.0,CHEMBL2096631,Small molecule,CLORAZEPATE DIPOTASSIUM,O=C([O-])C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O.[K+].[K+].[OH-] +1983.0,CHEMBL2096633,Small molecule,MAGNESIUM TRISILICATE,O=[Si]([O-])O[Si]([O-])([O-])O[Si](=O)[O-].[Mg+2].[Mg+2] +1997.0,CHEMBL2096635,Small molecule,UREA C 14,N[14C](N)=O +2000.0,CHEMBL2096637,Small molecule,PYRETHRINS,C=C/C=C\CC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](/C=C(\C)C(=O)OC)C2(C)C)CC1=O.C=C/C=C\CC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O +1984.0,CHEMBL2096642,Small molecule,INAMRINONE LACTATE,CC(O)C(=O)O.Nc1cc(-c2ccncc2)c[nH]c1=O +1950.0,CHEMBL2096646,Small molecule,AMINOSALICYLATE SODIUM,Nc1ccc(C(=O)[O-])c(O)c1.O.O.[Na+] +1996.0,CHEMBL2096648,Small molecule,UREA C 13,N[13C](N)=O +1992.0,CHEMBL2096650,Small molecule,SODIUM THIOSULFATE,O.O.O.O.O.O=S([O-])([O-])=S.[Na+].[Na+] +1976.0,CHEMBL2103736,Small molecule,FENOPROFEN CALCIUM,CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1.CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1.O.O.[Ca+2] +1980.0,CHEMBL2103738,Small molecule,LITHIUM CITRATE,O.O.O.O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Li+].[Li+].[Li+] +1997.0,CHEMBL2103739,Small molecule,EMEDASTINE DIFUMARATE,CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O +2000.0,CHEMBL2103741,Small molecule,LEVOTHYROXINE SODIUM,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-].O.[Na+] +2012.0,CHEMBL2103743,Small molecule,TOFACITINIB CITRATE,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O +1984.0,CHEMBL2103744,Small molecule,MORPHINE SULFATE,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.O.O.O.O.O.O=S(=O)(O)O +2011.0,CHEMBL2103795,Small molecule,AZILSARTAN KAMEDOXOMIL,CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[n-]2)cc1.[K+] +2014.0,CHEMBL2103802,Small molecule,DAPAGLIFLOZIN PROPYLENE GLYCOL,CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.C[C@H](O)CO.O +2014.0,CHEMBL2103822,Small molecule,TASIMELTEON,CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1CCO2 +2014.0,CHEMBL2103827,Small molecule,DROXIDOPA,N[C@H](C(=O)O)[C@H](O)c1ccc(O)c(O)c1 +2018.0,CHEMBL2103830,Small molecule,FOSTAMATINIB,COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC +2019.0,CHEMBL2103837,Small molecule,TAFAMIDIS,O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 +2018.0,CHEMBL2103854,Small molecule,OMADACYCLINE TOSYLATE,CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O.Cc1ccc(S(=O)(=O)O)cc1 +2012.0,CHEMBL2103868,Small molecule,CABOZANTINIB S-MALATE,COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC.O=C(O)C[C@H](O)C(=O)O +2015.0,CHEMBL2103870,Small molecule,LUMACAFTOR,Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1 +2014.0,CHEMBL2103872,Small molecule,CEFTOLOZANE,Cn1c(N)c(NC(=O)NCCN)c[n+]1CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3nsc(N)n3)[C@H]2SC1 +2010.0,CHEMBL2103873,Small molecule,MACITENTAN,CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 +2014.0,CHEMBL2103877,Small molecule,EFINACONAZOLE,C=C1CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 +2018.0,CHEMBL2103883,Small molecule,AVATROMBOPAG,O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1 +2018.0,CHEMBL2104415,Small molecule,MOXIDECTIN,CO/N=C1\C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C +2013.0,CHEMBL2104993,Small molecule,VORTIOXETINE,Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1 +2022.0,CHEMBL2105023,Small molecule,INDIGOTINDISULFONATE SODIUM,O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+] +2020.0,CHEMBL2105248,Small molecule,POTASSIUM BITARTRATE,O=C([O-])[C@H](O)[C@@H](O)C(=O)O.[K+] +2013.0,CHEMBL2105395,Small molecule,OSPEMIFENE,OCCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1 +1979.0,CHEMBL2105581,Small molecule,VERALIPRIDE,C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC +1983.0,CHEMBL2105613,Small molecule,DIVALPROEX SODIUM,CCCC(CCC)C(=O)O.CCCC(CCC)C(=O)[O-].[Na+] +2017.0,CHEMBL2105637,Small molecule,DELAFLOXACIN,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F +2017.0,CHEMBL2105638,Small molecule,DELAFLOXACIN MEGLUMINE,CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F +2012.0,CHEMBL2105662,Small molecule,LOMITAPIDE MESYLATE,CS(=O)(=O)O.O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1 +2014.0,CHEMBL2105669,Small molecule,TEDIZOLID PHOSPHATE,Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](COP(=O)(O)O)OC4=O)cc3F)cn2)n1 +2019.0,CHEMBL2105675,Small molecule,TAFAMIDIS MEGLUMINE,CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 +2018.0,CHEMBL2105680,Small molecule,RIFAMYCIN SODIUM,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C.[Na+] +2015.0,CHEMBL2105682,Small molecule,EDOXABAN TOSYLATE,CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1.Cc1ccc(S(=O)(=O)O)cc1 +2020.0,CHEMBL2105684,Small molecule,SELUMETINIB SULFATE,Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21.O=S(=O)(O)O +2013.0,CHEMBL2105689,Small molecule,LULICONAZOLE,N#C/C(=C1/SC[C@@H](c2ccc(Cl)cc2Cl)S1)n1ccnc1 +2017.0,CHEMBL2105695,Small molecule,TELOTRISTAT ETHYL,CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1 +2012.0,CHEMBL2105700,Small molecule,BEDAQUILINE FUMARATE,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12.O=C(O)/C=C/C(=O)O +2015.0,CHEMBL2105704,Small molecule,LENVATINIB MESYLATE,COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O.CS(=O)(=O)O +2012.0,CHEMBL2105708,Small molecule,PONATINIB HYDROCHLORIDE,Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cl +2013.0,CHEMBL2105712,Small molecule,AFATINIB DIMALEATE,CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O +2012.0,CHEMBL2105717,Small molecule,CABOZANTINIB,COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC +2018.0,CHEMBL2105719,Small molecule,DACOMITINIB,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1.O +2015.0,CHEMBL2105720,Small molecule,LESINURAD,O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12 +2013.0,CHEMBL2105729,Small molecule,DABRAFENIB MESYLATE,CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1.CS(=O)(=O)O +2013.0,CHEMBL2105732,Small molecule,LEVOMILNACIPRAN HYDROCHLORIDE,CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN.Cl +2015.0,CHEMBL2105737,Small molecule,SONIDEGIB,Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1 +2006.0,CHEMBL2105740,Small molecule,SITAXENTAN SODIUM,Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)[N-]c1onc(C)c1Cl)OCO2.[Na+] +2013.0,CHEMBL2105741,Small molecule,TRAMETINIB DIMETHYL SULFOXIDE,CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1.C[S+](C)[O-] +2014.0,CHEMBL2105743,Small molecule,OLODATEROL HYDROCHLORIDE,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1.Cl +2013.0,CHEMBL2105745,Small molecule,GLYCEROL PHENYLBUTYRATE,O=C(CCCc1ccccc1)OCC(COC(=O)CCCc1ccccc1)OC(=O)CCCc1ccccc1 +2018.0,CHEMBL2105748,Small molecule,PRUCALOPRIDE SUCCINATE,COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1.O=C(O)CCC(=O)O +2021.0,CHEMBL2105749,Small molecule,SAMIDORPHAN L-MALATE,NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C3.O=C(O)C[C@H](O)C(=O)O +2017.0,CHEMBL2105755,Small molecule,NALDEMEDINE,CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)c1nc(-c2ccccc2)no1 +2021.0,CHEMBL2105756,Small molecule,TIVOZANIB HYDROCHLORIDE,COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC.Cl.O +2018.0,CHEMBL2105758,Small molecule,AVATROMBOPAG MALEATE,O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1.O=C(O)/C=C\C(=O)O +2018.0,CHEMBL2105759,Small molecule,BARICITINIB,CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1 +2015.0,CHEMBL2105760,Small molecule,BREXPIPRAZOLE,O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1 +2016.0,CHEMBL2105897,Small molecule,BARIUM SULFATE,O=S(=O)([O-])[O-].[Ba+2] +2017.0,CHEMBL2106119,Small molecule,CALCIUM GLUCONATE,O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ca+2] +1986.0,CHEMBL2106155,Small molecule,ENCAINIDE HYDROCHLORIDE,COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1.Cl +1999.0,CHEMBL2106195,Small molecule,DEXMEDETOMIDINE HYDROCHLORIDE,Cc1cccc([C@H](C)c2c[nH]cn2)c1C.Cl +2020.0,CHEMBL2106217,Small molecule,FENFLURAMINE HYDROCHLORIDE,CCNC(C)Cc1cccc(C(F)(F)F)c1.Cl +2021.0,CHEMBL2106483,Small molecule,VILOXAZINE HYDROCHLORIDE,CCOc1ccccc1OCC1CNCCO1.Cl +2009.0,CHEMBL2106615,Small molecule,BAZEDOXIFENE ACETATE,CC(=O)O.Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12 +2004.0,CHEMBL2106643,Small molecule,MYCOPHENOLATE SODIUM,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)[O-])C(=O)OC2.[Na+] +2014.0,CHEMBL2107067,Small molecule,TESTOSTERONE UNDECANOATE,CCCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C +2013.0,CHEMBL2107333,Small molecule,DIMETHYL FUMARATE,COC(=O)/C=C/C(=O)OC +2018.0,CHEMBL2107355,Small molecule,MIGALASTAT HYDROCHLORIDE,Cl.OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O +2009.0,CHEMBL2107360,Small molecule,PALIPERIDONE PALMITATE,CCCCCCCCCCCCCCCC(=O)OC1CCCn2c1nc(C)c(CCN1CCC(c3noc4cc(F)ccc34)CC1)c2=O +2015.0,CHEMBL2107381,Small molecule,URIDINE TRIACETATE,CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O +2014.0,CHEMBL2107386,Small molecule,VORAPAXAR SULFATE,CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1.O=S(=O)(O)O +2013.0,CHEMBL2107387,Small molecule,VORTIOXETINE HYDROBROMIDE,Br.Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1 +1992.0,CHEMBL2107495,Small molecule,TEMAFLOXACIN HYDROCHLORIDE,CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1.Cl +1957.0,CHEMBL2107525,Small molecule,SODIUM PHOSPHATE P 32,O=[32P]([O-])([O-])O.[Na+].[Na+] +1983.0,CHEMBL2107560,Small molecule,"SODIUM PHOSPHATE, DIBASIC",O.O.O=P([O-])([O-])O.[Na+].[Na+] +1968.0,CHEMBL2107797,Small molecule,NORGESTREL,C#CC1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC +2013.0,CHEMBL2107815,Small molecule,TREPROSTINIL DIOLAMINE,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O.OCCNCCO +2013.0,CHEMBL2107816,Small molecule,RADIUM RA 223 DICHLORIDE,Cl[223Ra]Cl +2015.0,CHEMBL2107817,Small molecule,AVIBACTAM SODIUM,NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+] +2015.0,CHEMBL2107825,Small molecule,TENOFOVIR ALAFENAMIDE,CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1 +2020.0,CHEMBL2107826,Small molecule,VIBEGRON,O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)[C@@H]1CCc2nccc(=O)n21 +2014.0,CHEMBL2107830,Small molecule,EMPAGLIFLOZIN,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +2018.0,CHEMBL2107831,Small molecule,LUSUTROMBOPAG,CCCCCCO[C@@H](C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC +2013.0,CHEMBL2107834,Small molecule,RIOCIGUAT,COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N +1983.0,CHEMBL2109882,Small molecule,TRISILICATE,O=[Si](O)O[Si](O)(O)O[Si](=O)O +1988.0,CHEMBL2110367,Small molecule,TRIMETHOPRIM SULFATE,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.O=S(=O)(O)O +1982.0,CHEMBL2110368,Small molecule,BETHANIDINE SULFATE,C/N=C(\NC)NCc1ccccc1.C/N=C(\NC)NCc1ccccc1.O=S(=O)(O)O +1983.0,CHEMBL2110372,Small molecule,RANITIDINE HYDROCHLORIDE,CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1.Cl +1989.0,CHEMBL2110557,Small molecule,RUBIDIUM CHLORIDE,[Cl-].[Rb+] +2014.0,CHEMBL2110588,Small molecule,ELIGLUSTAT,CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2 +2018.0,CHEMBL2110732,Small molecule,DACOMITINIB,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1 +2019.0,CHEMBL2111097,Small molecule,LEVAMLODIPINE,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl +2016.0,CHEMBL2111101,Small molecule,PIMAVANSERIN,CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1 +2013.0,CHEMBL2111187,Small molecule,RADIUM DICHLORIDE,Cl[Ra]Cl +1996.0,CHEMBL2111286,Small molecule,RANITIDINE BISMUTH CITRATE,CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Bi+3] +1986.0,CHEMBL2134724,Small molecule,IPRATROPIUM BROMIDE,CC(C)[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.O.[Br-] +2001.0,CHEMBL2138684,Small molecule,FROVATRIPTAN SUCCINATE,CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1.O.O=C(O)CCC(=O)O +2015.0,CHEMBL2145077,Small molecule,IVABRADINE HYDROCHLORIDE,COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2.Cl +1950.0,CHEMBL2146063,Small molecule,CHLORTETRACYCLINE HYDROCHLORIDE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12.Cl +2021.0,CHEMBL2146102,Small molecule,EPHEDRINE HYDROCHLORIDE,CN[C@@H](C)[C@H](O)c1ccccc1.Cl +1982.0,CHEMBL2146123,Small molecule,METHACYCLINE HYDROCHLORIDE,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.Cl +1983.0,CHEMBL2146124,Small molecule,CEFUROXIME SODIUM,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@H]12)c1ccco1.[Na+] +2001.0,CHEMBL2146133,Small molecule,ESOMEPRAZOLE MAGNESIUM,COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.[Mg+2] +2013.0,CHEMBL2146140,Small molecule,ESOMEPRAZOLE STRONTIUM,COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.O.O.O.O.[Sr+2] +1960.0,CHEMBL2146146,Small molecule,ATROPINE SULFATE,CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.O=S(=O)(O)O +2015.0,CHEMBL2146883,Small molecule,COBIMETINIB,O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1 +2015.0,CHEMBL2159122,Small molecule,ELUXADOLINE,COc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@@H](C)c2ncc(-c3ccccc3)[nH]2)cc1C(=O)O +2020.0,CHEMBL2178422,Small molecule,RIMEGEPANT,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F +2021.0,CHEMBL2181927,Small molecule,FINERENONE,CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2 +2020.0,CHEMBL2205807,Small molecule,ABAMETAPIR,Cc1ccc(-c2ccc(C)cn2)nc1 +1969.0,CHEMBL2206196,Small molecule,PAROMOMYCIN SULFATE,NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O.O=S(=O)(O)O +2014.0,CHEMBL2216870,Small molecule,IDELALISIB,CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1 +1967.0,CHEMBL2218877,Small molecule,ERYTHROMYCIN ESTOLATE,CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O +1993.0,CHEMBL2218878,Small molecule,TRIMETREXATE GLUCURONATE,COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O +2000.0,CHEMBL2218885,Small molecule,VERTEPORFIN,C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)c(CCC(=O)OC)c4C)C1(C)C3=CC=C(C(=O)OC)C1C(=O)OC.C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)OC)c(CCC(=O)O)c4C)C1(C)C3=CC=C(C(=O)OC)C1C(=O)OC +1993.0,CHEMBL2218894,Small molecule,FLUVASTATIN SODIUM,CC(C)n1c(/C=C/C(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.[Na+] +1985.0,CHEMBL2218896,Small molecule,NABILONE,CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)CC21 +2000.0,CHEMBL2218917,Small molecule,CEVIMELINE HYDROCHLORIDE,CC1OC2(CS1)CN1CCC2CC1.Cl.O +2018.0,CHEMBL2219414,Small molecule,ERAVACYCLINE DIHYDROCHLORIDE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)CN5CCCC5)cc(F)c4C[C@H]3C[C@@H]12.Cl.Cl +2014.0,CHEMBL2219416,Small molecule,NALOXEGOL OXALATE,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5.O=C(O)C(=O)O +2014.0,CHEMBL2219418,Small molecule,NALOXEGOL,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5 +2015.0,CHEMBL2219425,Small molecule,ARIPIPRAZOLE LAUROXIL,CCCCCCCCCCCC(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21 +1993.0,CHEMBL2219640,Small molecule,STRONTIUM CHLORIDE,[Cl-].[Cl-].[Sr+2] +1967.0,CHEMBL2220427,Small molecule,ERYTHROMYCIN PROPIONATE,CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C +1993.0,CHEMBL2220442,Small molecule,FLUVASTATIN,CC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 +2015.0,CHEMBL2303621,Small molecule,DACLATASVIR DIHYDROCHLORIDE,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.Cl.Cl +1953.0,CHEMBL2311030,Small molecule,ERGOLOID MESYLATES,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O.CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CCC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O +2019.0,CHEMBL2336071,Small molecule,SIPONIMOD,CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1 +2021.0,CHEMBL2338675,Small molecule,FOSDENOPTERIN,Nc1nc(=O)c2c([nH]1)N[C@@H]1O[C@@H]3COP(=O)(O)O[C@@H]3C(O)(O)[C@@H]1N2 +1967.0,CHEMBL2355051,Small molecule,CLOMIPHENE,CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1 +1995.0,CHEMBL2355456,Small molecule,IBUTILIDE FUMARATE,CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.O=C(O)/C=C/C(=O)O +1992.0,CHEMBL2356097,Small molecule,METOPROLOL SUCCINATE,COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)CCC(=O)O +1982.0,CHEMBL2358147,Small molecule,CARPHENAZINE MALEATE,CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O +1961.0,CHEMBL2359670,Small molecule,THIETHYLPERAZINE MALATE,CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.O=C(O)CC(O)C(=O)O.O=C(O)CC(O)C(=O)O +2005.0,CHEMBL2359966,Small molecule,QUININE SULFATE,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.O.O.O=S(=O)(O)O +1961.0,CHEMBL2360079,Small molecule,ACETOPHENAZINE MALEATE,CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O +2004.0,CHEMBL2360464,Small molecule,PEMETREXED DISODIUM,Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c2c(=O)[nH]1.[Na+].[Na+] +1982.0,CHEMBL2360580,Small molecule,BUCLIZINE HYDROCHLORIDE,CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1.Cl.Cl +1987.0,CHEMBL2361370,Small molecule,PENBUTOLOL SULFATE,CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1.CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1.O=S(=O)(O)O +2000.0,CHEMBL2362016,Small molecule,ARSENIC TRIOXIDE,O1[As]2O[As]3O[As]1O[As](O2)O3 +1974.0,CHEMBL2364574,Small molecule,DOXYCYCLINE CALCIUM,C[C@H]1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.C[C@H]1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.[Ca+2] +2015.0,CHEMBL2364607,Small molecule,COBIMETINIB FUMARATE,O=C(O)/C=C/C(=O)O.O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1.O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1 +2018.0,CHEMBL2364608,Small molecule,DORAVIRINE,Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O +2019.0,CHEMBL2364609,Small molecule,ESKETAMINE HYDROCHLORIDE,CN[C@]1(c2ccccc2Cl)CCCCC1=O.Cl +2017.0,CHEMBL2364612,Small molecule,LATANOPROSTENE BUNOD,O=C(CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)OCCCCO[N+](=O)[O-] +2017.0,CHEMBL2364617,Small molecule,MACIMORELIN ACETATE,CC(=O)O.CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O +2018.0,CHEMBL2364623,Small molecule,PLAZOMICIN SULFATE,CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNCCO)=CC[C@H]3N)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN)OC[C@]1(C)O.O=S(=O)(O)O +2020.0,CHEMBL2364629,Small molecule,RIMEGEPANT SULFATE,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F.N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F.O.O.O.O=S(=O)(O)O +2018.0,CHEMBL2364632,Small molecule,SARECYCLINE,CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O +2018.0,CHEMBL2364633,Small molecule,SARECYCLINE HYDROCHLORIDE,CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O.Cl +2018.0,CHEMBL2364635,Small molecule,TAFENOQUINE SUCCINATE,COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1.O=C(O)CCC(=O)O +2015.0,CHEMBL2364637,Small molecule,TENOFOVIR ALAFENAMIDE FUMARATE,CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1.CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1.O=C(O)/C=C/C(=O)O +2019.0,CHEMBL2364638,Small molecule,UBROGEPANT,C[C@@H]1[C@H](c2ccccc2)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F +2017.0,CHEMBL2364639,Small molecule,VALBENAZINE,COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2 +1953.0,CHEMBL2364968,Small molecule,ERGOLOID,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O.CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CCC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 +1981.0,CHEMBL2368861,Small molecule,BUPRENORPHINE HYDROCHLORIDE,CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.Cl +1997.0,CHEMBL2368924,Small molecule,DOLASETRON MESYLATE,CS(=O)(=O)O.O.O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12 +1997.0,CHEMBL2368925,Small molecule,DOLASETRON,O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12 +2014.0,CHEMBL2374220,Small molecule,LEDIPASVIR,COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1nc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5[nH]c([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)ccc2-3)c[nH]1)C(C)C +2019.0,CHEMBL2396661,Small molecule,ALPELISIB,Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1 +2014.0,CHEMBL2403108,Small molecule,CERITINIB,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 +2021.0,CHEMBL2403238,Small molecule,CABOTEGRAVIR,C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12 +2020.0,CHEMBL2443262,Small molecule,OLICERIDINE,COc1ccsc1CNCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1 +1948.0,CHEMBL2448612,Small molecule,ERGOTAMINE TARTRATE,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21.CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)C(O)C(O)C(=O)O +2016.0,CHEMBL2448613,Small molecule,PIMAVANSERIN TARTRATE,CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1.CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1.O=C(O)C(O)C(O)C(=O)O +2018.0,CHEMBL3039502,Small molecule,DUVELISIB,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +2014.0,CHEMBL3039504,Small molecule,NINTEDANIB ESYLATE,CCS(=O)(=O)O.COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1 +2017.0,CHEMBL3039508,Small molecule,NALDEMEDINE TOSYLATE,CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)c1nc(-c2ccccc2)no1.Cc1ccc(S(=O)(=O)O)cc1 +2016.0,CHEMBL3039514,Small molecule,ELBASVIR,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4c[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)n4)ccc32)c[nH]1)C(C)C +2020.0,CHEMBL3039520,Small molecule,LASMIDITAN,CN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1 +2020.0,CHEMBL3039526,Small molecule,LASMIDITAN SUCCINATE,CN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1.CN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1.O=C(O)CCC(=O)O +2014.0,CHEMBL3039567,Small molecule,SODIUM GLYCEROPHOSPHATE,O.O=P(O)(O)OCC([O-])C[O-].[Na+].[Na+] +1970.0,CHEMBL3039594,Small molecule,GENTAMICIN SULFATE,CNC(C)[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H](N)C[C@@H]2N)O1.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C(C)N)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.O=S(=O)(O)O +1991.0,CHEMBL3039596,Small molecule,FOSINOPRIL SODIUM,CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)[O-])C(C)C.[Na+] +1970.0,CHEMBL3039597,Small molecule,GENTAMICIN,CNC(C)[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H](N)C[C@@H]2N)O1.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C(C)N)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O +1991.0,CHEMBL3039598,Small molecule,FOSINOPRIL,CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C +2014.0,CHEMBL3040581,Small molecule,SODIUM GLYCEROPHOSPHATE,O=P(O)(O)OCC([O-])C[O-].[Na+].[Na+] +2004.0,CHEMBL3084748,Small molecule,TROSPIUM CHLORIDE,O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1.[Cl-] +1973.0,CHEMBL3085504,Small molecule,BLEOMYCIN SULFATE,Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1)[C@@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1.O=S(=O)(O)O +2020.0,CHEMBL3099695,Small molecule,OSILODROSTAT,N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1 +2019.0,CHEMBL3112741,Small molecule,RELEBACTAM,O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O +2014.0,CHEMBL3127326,Small molecule,OMBITASVIR,COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C +2015.0,CHEMBL3137301,Small molecule,SACUBITRIL,CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O +2016.0,CHEMBL3137309,Small molecule,VENETOCLAX,CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 +2018.0,CHEMBL3137310,Small molecule,BENZHYDROCODONE HYDROCHLORIDE,COc1ccc2c3c1O[C@H]1C(OC(=O)c4ccccc4)=CC[C@@H]4[C@@H](C2)N(C)CC[C@@]341.Cl +2014.0,CHEMBL3137312,Small molecule,DASABUVIR,COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C +2015.0,CHEMBL3137317,Small molecule,SONIDEGIB PHOSPHATE,Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1.O=P(O)(O)O.O=P(O)(O)O +2018.0,CHEMBL3137318,Small molecule,TALAZOPARIB TOSYLATE,Cc1ccc(S(=O)(=O)O)cc1.Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1 +2018.0,CHEMBL3137320,Small molecule,TALAZOPARIB,Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1 +2018.0,CHEMBL3137321,Small molecule,BENZHYDROCODONE,COc1ccc2c3c1O[C@H]1C(OC(=O)c4ccccc4)=CC[C@@H]4[C@@H](C2)N(C)CC[C@@]341 +2017.0,CHEMBL3137326,Small molecule,DUTETRABENAZINE,[2H]C([2H])([2H])Oc1cc2c(cc1OC([2H])([2H])[2H])C1CC(=O)C(CC(C)C)CN1CC2 +2014.0,CHEMBL3137327,Small molecule,OMEGA-3-CARBOXYLIC ACIDS,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O.CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O.CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O +2021.0,CHEMBL3137330,Small molecule,CABOTEGRAVIR SODIUM,C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N12.[Na+] +2015.0,CHEMBL3137333,Small molecule,ISAVUCONAZONIUM SULFATE,CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1.O=S(=O)([O-])O +2013.0,CHEMBL3137358,Small molecule,SIMEPREVIR SODIUM,COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)[N-]S(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.[Na+] +1967.0,CHEMBL3140361,Small molecule,ETHAMBUTOL HYDROCHLORIDE,CC[C@@H](CO)NCCN[C@@H](CC)CO.Cl.Cl +1982.0,CHEMBL3181832,Small molecule,METHICILLIN SODIUM,COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+] +1997.0,CHEMBL3182733,Small molecule,PRAMIPEXOLE DIHYDROCHLORIDE,CCCN[C@H]1CCc2nc(N)sc2C1.Cl.Cl.O +1988.0,CHEMBL3183075,Small molecule,NIZATIDINE,CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1 +1992.0,CHEMBL3183184,Small molecule,OCTINOXATE,CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 +1987.0,CHEMBL3183193,Small molecule,CEFMENOXIME HYDROCHLORIDE,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1.CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1.Cl +2018.0,CHEMBL3183409,Small molecule,APALUTAMIDE,CNC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F +1964.0,CHEMBL3183453,Small molecule,NOVOBIOCIN SODIUM,CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C.[Na+] +1984.0,CHEMBL3183968,Small molecule,CEFTRIAXONE SODIUM,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1.O.O.O.[Na+].[Na+] +1982.0,CHEMBL3184143,Small molecule,GUANADREL SULFATE,N=C(N)NCC1COC2(CCCCC2)O1.N=C(N)NCC1COC2(CCCCC2)O1.O=S(=O)(O)O +1972.0,CHEMBL3184512,Small molecule,CLINDAMYCIN PHOSPHATE,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1 +1946.0,CHEMBL3184791,Small molecule,STREPTOMYCIN SULFATE,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O.CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O +1951.0,CHEMBL3184799,Small molecule,MEPHENTERMINE SULFATE,CNC(C)(C)Cc1ccccc1.CNC(C)(C)Cc1ccccc1.O=S(=O)(O)O +1991.0,CHEMBL3184906,Small molecule,CEFPROZIL,CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1.O +1967.0,CHEMBL3185958,Small molecule,CLOMIPHENE CITRATE,CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O +1991.0,CHEMBL3186492,Small molecule,ONDANSETRON HYDROCHLORIDE,Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O.Cl.O.O +1956.0,CHEMBL3186993,Small molecule,HYDROXYZINE HYDROCHLORIDE,Cl.Cl.OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 +2009.0,CHEMBL3187365,Small molecule,ASENAPINE,CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1 +2018.0,CHEMBL3187723,Small molecule,BINIMETINIB,Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)NOCCO)cc21 +1983.0,CHEMBL3188034,Small molecule,TRIPROLIDINE HYDROCHLORIDE,Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1.Cl.O +2020.0,CHEMBL3188267,Small molecule,CAPMATINIB,CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F +1997.0,CHEMBL3188993,Small molecule,QUETIAPINE FUMARATE,O=C(O)/C=C/C(=O)O.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1 +1998.0,CHEMBL3189072,Small molecule,TIROFIBAN HYDROCHLORIDE,CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O.Cl.O +2017.0,CHEMBL3218576,Small molecule,COPANLISIB,COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21 +2019.0,CHEMBL3233142,Small molecule,LUMATEPERONE TOSYLATE,CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12.Cc1ccc(S(=O)(=O)O)cc1 +2020.0,CHEMBL3237547,Small molecule,CEDAZURIDINE,O=C1N[C@H](O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F +1953.0,CHEMBL3244648,Small molecule,METHOTREXATE SODIUM,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1.[Na+].[Na+] +2018.0,CHEMBL3286830,Small molecule,LORLATINIB,C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21 +2019.0,CHEMBL3291398,Small molecule,LEFAMULIN,C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O +2020.0,CHEMBL3301594,Small molecule,FOSTEMSAVIR,COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O +2020.0,CHEMBL3301598,Small molecule,FOSTEMSAVIR TROMETHAMINE,COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O.NC(CO)(CO)CO +2018.0,CHEMBL3301603,Small molecule,GILTERITINIB FUMARATE,CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1.CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1.O=C(O)/C=C/C(=O)O +2019.0,CHEMBL3301605,Small molecule,RELEBACTAM,O.O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O +2017.0,CHEMBL3301610,Small molecule,ABEMACICLIB,CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1 +2018.0,CHEMBL3301611,Small molecule,AMIFAMPRIDINE PHOSPHATE,Nc1ccncc1N.O=P(O)(O)O +2018.0,CHEMBL3301612,Small molecule,ENCORAFENIB,COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1 +2018.0,CHEMBL3301622,Small molecule,GILTERITINIB,CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1 +2019.0,CHEMBL3301627,Small molecule,TENAPANOR HYDROCHLORIDE,CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1.Cl.Cl +1985.0,CHEMBL3301678,Small molecule,MONOCTANOIN,CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC.CCCCCCCC(=O)OCC(O)CO.CCCCCCCCCC(=O)OCC(O)CO.OCC(O)CO +2009.0,CHEMBL3301680,Small molecule,TELAVANCIN HYDROCHLORIDE,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)c(CNCP(=O)(O)O)c(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O.Cl +1991.0,CHEMBL3301800,Small molecule,CEFPROZIL,CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1 +1985.0,CHEMBL3304484,Small molecule,MONOCTANOIN,CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC.CCCCCCCC(=O)OCC(O)CO.CCCCCCCCCC(=O)OCC(O)CO +2019.0,CHEMBL3304485,Small molecule,TENAPANOR,CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1 +2019.0,CHEMBL3306803,Small molecule,LUMATEPERONE,CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12 +2022.0,CHEMBL3311228,Small molecule,OTESECONAZOLE,O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1 +2017.0,CHEMBL3317857,Small molecule,VABORBACTAM,O=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cccs2)B(O)O1 +2017.0,CHEMBL3348963,Small molecule,TELOTRISTAT ETIPRATE,CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1.O=C(O)CNC(=O)c1ccccc1 +2015.0,CHEMBL3353410,Small molecule,OSIMERTINIB,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +2014.0,CHEMBL3391662,Small molecule,PARITAPREVIR,Cc1cnc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1 +1986.0,CHEMBL3392049,Small molecule,PYRITHIONE ZINC,[O-]n1ccccc1=S.[O-]n1ccccc1=S.[Zn+2] +2019.0,CHEMBL3400972,Small molecule,FLUORODOPA F 18,N[C@@H](Cc1cc(O)c(O)cc1[18F])C(=O)O +2021.0,CHEMBL3402762,Small molecule,TEPOTINIB,CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1 +2020.0,CHEMBL3414621,Small molecule,TAZEMETOSTAT,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +1960.0,CHEMBL3544906,Small molecule,BENZPHETAMINE HYDROCHLORIDE,C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1.Cl +1977.0,CHEMBL3544908,Small molecule,AZATADINE MALEATE,CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O +1980.0,CHEMBL3544909,Small molecule,CALCIFEDIOL,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12.O +2018.0,CHEMBL3544914,Small molecule,TEZACAFTOR,CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO +1960.0,CHEMBL3544971,Small molecule,DEXTROAMPHETAMINE SULFATE,C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.O=S(=O)(O)O +2010.0,CHEMBL3544973,Small molecule,CEFTAROLINE FOSAMIL ACETATE,CC(=O)O.CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(NP(=O)(O)O)n1.O +2009.0,CHEMBL3544974,Small molecule,ASENAPINE MALEATE,CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1.O=C(O)/C=C\C(=O)O +2014.0,CHEMBL3544985,Small molecule,DASABUVIR SODIUM,COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[n-]c2=O)cc1C(C)(C)C.O.[Na+] +2015.0,CHEMBL3544986,Small molecule,PERINDOPRIL ARGININE,CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC.N=C(N)NCCC[C@H](N)C(=O)O +1982.0,CHEMBL3545057,Small molecule,ACETYLDIGITOXIN,CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O +1967.0,CHEMBL3545058,Small molecule,DEXTROTHYROXINE SODIUM,N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-].O.[Na+] +2007.0,CHEMBL3545059,Small molecule,ALISKIREN FUMARATE,COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.O=C(O)/C=C/C(=O)O +1982.0,CHEMBL3545060,Small molecule,ERYTHROMYCIN GLUCEPTATE,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO +2016.0,CHEMBL3545062,Small molecule,VELPATASVIR,COC[C@H]1C[C@@H](c2nc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c65)cc3-4)c[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1 +2015.0,CHEMBL3545063,Small molecule,OSIMERTINIB MESYLATE,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.CS(=O)(=O)O +2017.0,CHEMBL3545068,Small molecule,COPANLISIB HYDROCHLORIDE,COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21.Cl.Cl +2017.0,CHEMBL3545110,Small molecule,RIBOCICLIB,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +2017.0,CHEMBL3545123,Small molecule,PIBRENTASVIR,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc([C@H]3CC[C@H](c4cc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]c5cc4F)N3c3cc(F)c(N4CCC(c5ccc(F)cc5)CC4)c(F)c3)c(F)cc2[nH]1)[C@@H](C)OC +2004.0,CHEMBL3545181,Small molecule,TIOTROPIUM BROMIDE,C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12.O.[Br-] +2019.0,CHEMBL3545185,Small molecule,SELINEXOR,O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1cnccn1 +1996.0,CHEMBL3545252,Small molecule,DOCETAXEL,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.O.O.O +2020.0,CHEMBL3545253,Small molecule,FLORTAUCIPIR F 18,[18F]c1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1 +2019.0,CHEMBL3545309,Small molecule,LEFAMULIN ACETATE,C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.CC(=O)O +2017.0,CHEMBL3545311,Small molecule,BRIGATINIB,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1 +2020.0,CHEMBL3545313,Small molecule,BEMPEDOIC ACID,CC(C)(CCCCCC(O)CCCCCC(C)(C)C(=O)O)C(=O)O +2017.0,CHEMBL3545363,Small molecule,GLECAPREVIR,CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O +2020.0,CHEMBL3545367,Small molecule,LEMBOREXANT,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 +2015.0,CHEMBL3545368,Small molecule,PANOBINOSTAT LACTATE,CC(O)C(=O)O.Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1 +2019.0,CHEMBL3545376,Small molecule,ERDAFITINIB,COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 +2015.0,CHEMBL3545432,Small molecule,IXAZOMIB CITRATE,CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)C(CC(=O)O)(CC(=O)O)O1 +1960.0,CHEMBL3545985,Small molecule,BENZPHETAMINE,C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1 +2020.0,CHEMBL3546271,Small molecule,FLORTAUCIPIR,Fc1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1 +2019.0,CHEMBL3547132,Small molecule,FLUORODOPA,N[C@@H](Cc1cc(O)c(O)cc1F)C(=O)O +2020.0,CHEMBL3590187,Small molecule,CLASCOTERONE,CCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C +2019.0,CHEMBL3622821,Small molecule,UPADACITINIB,CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12 +2022.0,CHEMBL3655081,Small molecule,ABROCITINIB,CCCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1 +2022.0,CHEMBL3701238,Small molecule,FUTIBATINIB,C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1 +1962.0,CHEMBL3707183,Small molecule,QUINIDINE SULFATE,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.O.O.O=S(=O)(O)O +2018.0,CHEMBL3707243,Small molecule,GLYCOPYRRONIUM TOSYLATE,C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.Cc1ccc(S(=O)(=O)[O-])cc1.O +2020.0,CHEMBL3707246,Small molecule,OZANIMOD HYDROCHLORIDE,CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N.Cl +2020.0,CHEMBL3707247,Small molecule,OZANIMOD,CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N +2017.0,CHEMBL3707248,Small molecule,VALBENAZINE TOSYLATE,COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1 +2017.0,CHEMBL3707266,Small molecule,RIBOCICLIB SUCCINATE,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1.O=C(O)CCC(=O)O +2020.0,CHEMBL3707290,Small molecule,SOMAPACITAN,C=C(CCCCCCCCCCCCCCCc1nnn[nH]1)NS(=O)(=O)CCCC(=O)NCCOCCOCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)CSC[C@H](N)C(=O)O)C(N)=O)C(=O)O)C(=O)O +2019.0,CHEMBL3707313,Small molecule,TRIFAROTENE,CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)ccc1N1CCCC1 +2015.0,CHEMBL3707320,Small molecule,ALECTINIB HYDROCHLORIDE,CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.Cl +2015.0,CHEMBL3707330,Small molecule,ROLAPITANT HYDROCHLORIDE,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.O +2015.0,CHEMBL3707331,Small molecule,ROLAPITANT,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +2017.0,CHEMBL3707348,Small molecule,ACALABRUTINIB,CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12 +2017.0,CHEMBL3707372,Small molecule,VOXILAPREVIR,CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(C)C +2018.0,CHEMBL3707377,Small molecule,SEGESTERONE ACETATE,C=C1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O +2020.0,CHEMBL3707393,Small molecule,OSILODROSTAT PHOSPHATE,N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1.O=P(O)(O)O +2019.0,CHEMBL3813873,Small molecule,PEXIDARTINIB,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +2018.0,CHEMBL3833319,Small molecule,REVEFENACIN,CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(N)=O)CC2)cc1 +2016.0,CHEMBL3833368,Small molecule,RUCAPARIB CAMSYLATE,CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)C2.CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1 +2018.0,CHEMBL3889654,Small molecule,LAROTRECTINIB,O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1 +2021.0,CHEMBL3894860,Small molecule,TRILACICLIB,CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1 +2019.0,CHEMBL3936761,Small molecule,ZANUBRUTINIB,C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1 +2021.0,CHEMBL3948730,Small molecule,UMBRALISIB,CC(C)Oc1ccc(-c2nn([C@@H](C)c3oc4ccc(F)cc4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1F +2006.0,CHEMBL3988900,Small molecule,ZINC OXIDE,[O-2].[Zn+2] +1991.0,CHEMBL3989401,Small molecule,PAMIDRONATE DISODIUM,NCCC(O)(P(=O)([O-])O)P(=O)([O-])O.O.O.O.O.O.[Na+].[Na+] +2014.0,CHEMBL3989402,Small molecule,PERAMIVIR,CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N.O.O.O +1980.0,CHEMBL3989403,Small molecule,ZOMEPIRAC SODIUM,Cc1cc(CC(=O)[O-])n(C)c1C(=O)c1ccc(Cl)cc1.O.O.[Na+] +1988.0,CHEMBL3989406,Small molecule,ENALAPRILAT,C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.O.O +2012.0,CHEMBL3989408,Small molecule,IBUPROFEN SODIUM,CC(C)Cc1ccc(C(C)C(=O)[O-])cc1.O.O.[Na+] +1985.0,CHEMBL3989410,Small molecule,INDOMETHACIN SODIUM,COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1.O.O.O.[Na+] +1971.0,CHEMBL3989461,Small molecule,ROSE BENGAL SODIUM I 131,O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc([131I])c(=O)c(I)c-2oc2c(I)c([O-])c([131I])cc12.[Na+].[Na+] +1961.0,CHEMBL3989478,Small molecule,THIETHYLPERAZINE MALEATE,CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O +1982.0,CHEMBL3989507,Small molecule,EDETATE DISODIUM,O.O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O.[Na+].[Na+] +1967.0,CHEMBL3989509,Small molecule,PENTAZOCINE LACTATE,CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C.CC(O)C(=O)O +1969.0,CHEMBL3989510,Small molecule,PENTAZOCINE HYDROCHLORIDE,CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C.Cl +1994.0,CHEMBL3989511,Small molecule,IOBENGUANE SULFATE I 131,N=C(N)NCc1cccc([131I])c1.N=C(N)NCc1cccc([131I])c1.O=S(=O)(O)O +1996.0,CHEMBL3989514,Small molecule,IRINOTECAN HYDROCHLORIDE,CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.Cl.O.O.O +1952.0,CHEMBL3989515,Small molecule,PENICILLIN G BENZATHINE,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.O.O.O.O.c1ccc(CNCCNCc2ccccc2)cc1 +2018.0,CHEMBL3989516,Small molecule,FOSTAMATINIB DISODIUM,COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)([O-])[O-])C(=O)C(C)(C)O4)n2)cc(OC)c1OC.O.O.O.O.O.O.[Na+].[Na+] +2011.0,CHEMBL3989517,Small molecule,IOFLUPANE I 123,COC(=O)[C@H]1[C@@H](c2ccc([123I])cc2)C[C@@H]2CC[C@H]1N2CCCF +1965.0,CHEMBL3989519,Small molecule,DOXAPRAM HYDROCHLORIDE,CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O.Cl.O +1939.0,CHEMBL3989520,Small molecule,HISTAMINE PHOSPHATE,NCCc1c[nH]cn1.O=P(O)(O)O.O=P(O)(O)O +1956.0,CHEMBL3989521,Small molecule,ISOPROTERENOL SULFATE,CC(C)NCC(O)c1ccc(O)c(O)c1.CC(C)NCC(O)c1ccc(O)c(O)c1.O.O.O=S(=O)(O)O +1953.0,CHEMBL3989522,Small molecule,EDETATE CALCIUM DISODIUM,O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+].[Na+] +2008.0,CHEMBL3989523,Small molecule,IOBENGUANE SULFATE I 123,N=C(N)NCc1cccc([123I])c1.N=C(N)NCc1cccc([123I])c1.O=S(=O)(O)O +1988.0,CHEMBL3989529,Small molecule,ETHANOLAMINE OLEATE,CCCCCCCC/C=C\CCCCCCCC(=O)O.NCCO +1964.0,CHEMBL3989551,Small molecule,LINCOMYCIN HYDROCHLORIDE,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1.Cl.O +1957.0,CHEMBL3989555,Small molecule,MECLIZINE HYDROCHLORIDE,Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1.Cl.Cl.O +1990.0,CHEMBL3989556,Small molecule,REMOXIPRIDE HYDROCHLORIDE,CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC.Cl.O +1962.0,CHEMBL3989558,Small molecule,METHYSERGIDE MALEATE,CCC(CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O +2000.0,CHEMBL3989559,Small molecule,PANTOPRAZOLE SODIUM,COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[n-]2)c1OC.O.[Na+] +1987.0,CHEMBL3989562,Small molecule,TERAZOSIN HYDROCHLORIDE,COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC.Cl.O.O +1975.0,CHEMBL3989564,Small molecule,TOBRAMYCIN SULFATE,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O.NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O +1989.0,CHEMBL3989566,Small molecule,METOPROLOL FUMARATE,COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)/C=C/C(=O)O +1971.0,CHEMBL3989567,Small molecule,OXACILLIN SODIUM,Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+] +1982.0,CHEMBL3989568,Small molecule,OXYTETRACYCLINE CALCIUM,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.[Ca+2] +2003.0,CHEMBL3989569,Small molecule,IBANDRONATE SODIUM,CCCCCN(C)CCC(O)(P(=O)([O-])O)P(=O)(O)O.O.[Na+] +1971.0,CHEMBL3989571,Small molecule,SPECTINOMYCIN HYDROCHLORIDE,CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O.Cl.Cl.O.O.O.O.O +1960.0,CHEMBL3989676,Small molecule,OXYPHENBUTAZONE,CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O.O +1943.0,CHEMBL3989677,Small molecule,HYDROCODONE BITARTRATE,COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314.O.O.O=C(O)C(O)C(O)C(=O)O +1954.0,CHEMBL3989678,Small molecule,PIPERAZINE CITRATE,C1CNCCN1.C1CNCCN1.C1CNCCN1.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O +2008.0,CHEMBL3989691,Small molecule,ELTROMBOPAG OLAMINE,CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O.NCCO.NCCO +2005.0,CHEMBL3989693,Small molecule,LEVALBUTEROL TARTRATE,CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1.CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1.O=C(O)C(O)C(O)C(=O)O +2009.0,CHEMBL3989694,Small molecule,OLANZAPINE PAMOATE,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1.O.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O +2008.0,CHEMBL3989695,Small molecule,REGADENOSON,CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1.O +1985.0,CHEMBL3989697,Small molecule,RIBOFLAVIN 5'-PHOSPHATE SODIUM,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O)c2cc1C.O.O.[Na+] +1961.0,CHEMBL3989698,Small molecule,TRANYLCYPROMINE SULFATE,N[C@@H]1C[C@H]1c1ccccc1.N[C@H]1C[C@@H]1c1ccccc1.O=S(=O)(O)O +1995.0,CHEMBL3989715,Small molecule,MUPIROCIN CALCIUM,C/C(=C\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.C/C(=C\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.O.O.[Ca+2] +1971.0,CHEMBL3989716,Small molecule,PROPOXYPHENE NAPSYLATE,CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C.O.O=S(=O)(O)c1ccc2ccccc2c1 +1970.0,CHEMBL3989724,Small molecule,FLURAZEPAM HYDROCHLORIDE,CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21.Cl.Cl +1993.0,CHEMBL3989725,Small molecule,LODOXAMIDE TROMETHAMINE,N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1.NC(CO)(CO)CO.NC(CO)(CO)CO +1967.0,CHEMBL3989740,Small molecule,DOXYCYCLINE HYCLATE,CCO.C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.Cl.Cl.O +1986.0,CHEMBL3989754,Small molecule,FLURBIPROFEN SODIUM,CC(C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1.O.O.[Na+] +1997.0,CHEMBL3989756,Small molecule,TALC,O.O=[Mg].O=[Mg].O=[Mg].O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O +1991.0,CHEMBL3989768,Small molecule,LEVORPHANOL TARTRATE,CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.O.O.O=C(O)C(O)C(O)C(=O)O +1985.0,CHEMBL3989777,Small molecule,TRIENTINE HYDROCHLORIDE,Cl.Cl.NCCNCCNCCN +2001.0,CHEMBL3989798,Small molecule,FORMOTEROL FUMARATE,COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1.COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1.O.O.O=C(O)/C=C/C(=O)O +1992.0,CHEMBL3989820,Small molecule,ZOLPIDEM TARTRATE,Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.O=C(O)C(O)C(O)C(=O)O +1945.0,CHEMBL3989821,Small molecule,TUBOCURARINE CHLORIDE,COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C.Cl.O.O.O.O.O.[Cl-] +1985.0,CHEMBL3989822,Small molecule,POTASSIUM CITRATE,O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[K+].[K+].[K+] +1970.0,CHEMBL3989824,Small molecule,THIOTHIXENE HYDROCHLORIDE,CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1.Cl.Cl.O.O +1950.0,CHEMBL3989826,Small molecule,OXYCODONE TEREPHTHALATE,COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.O=C(O)c1ccc(C(=O)O)cc1 +1983.0,CHEMBL3989829,Small molecule,NETILMICIN SULFATE,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O.CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O +1997.0,CHEMBL3989830,Small molecule,SIBUTRAMINE HYDROCHLORIDE,CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1.Cl.O +2002.0,CHEMBL3989833,Small molecule,ZIPRASIDONE MESYLATE,CS(=O)(=O)O.O.O.O.O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1 +1961.0,CHEMBL3989843,Small molecule,TRANYLCYPROMINE,N[C@@H]1C[C@H]1c1ccccc1.N[C@H]1C[C@@H]1c1ccccc1 +1996.0,CHEMBL3989844,Small molecule,DEXTROAMPHETAMINE SACCHARATE,C[C@H](N)Cc1ccccc1.O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O +1973.0,CHEMBL3989845,Small molecule,IMIPRAMINE PAMOATE,CN(C)CCCN1c2ccccc2CCc2ccccc21.CN(C)CCCN1c2ccccc2CCc2ccccc21.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O +2006.0,CHEMBL3989850,Small molecule,ECAMSULE,CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2=Cc1ccc(C=C2C(=O)C3(CS(=O)(=O)O)CCC2C3(C)C)cc1 +1963.0,CHEMBL3989855,Small molecule,PSEUDOEPHEDRINE SULFATE,CN[C@@H](C)[C@@H](O)c1ccccc1.CN[C@@H](C)[C@@H](O)c1ccccc1.O=S(=O)(O)O +1984.0,CHEMBL3989856,Small molecule,SODIUM SULFATE,O.O.O.O.O.O.O.O.O.O.O=S(=O)([O-])[O-].[Na+].[Na+] +1981.0,CHEMBL3989857,Small molecule,MAGNESIUM SULFATE,O.O.O.O.O.O.O.O=S(=O)([O-])[O-].[Mg+2] +2001.0,CHEMBL3989859,Small molecule,TOCOPHEROL ACETATE,CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2 +2013.0,CHEMBL3989861,Small molecule,DESVENLAFAXINE FUMARATE,CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.O.O=C(O)/C=C/C(=O)O +2018.0,CHEMBL3989866,Small molecule,BICTEGRAVIR,O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2 +2018.0,CHEMBL3989867,Small molecule,BICTEGRAVIR SODIUM,O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c([O-])c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2.[Na+] +2020.0,CHEMBL3989868,Small molecule,TUCATINIB,Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1 +2021.0,CHEMBL3989869,Small molecule,UMBRALISIB TOSYLATE,CC(C)Oc1ccc(-c2nn([C@@H](C)c3oc4ccc(F)cc4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1F.Cc1ccc(S(=O)(=O)O)cc1 +2021.0,CHEMBL3989871,Small molecule,AVACOPAN,Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F +1982.0,CHEMBL3989885,Small molecule,TRIMEPRAZINE TARTRATE,CC(CN(C)C)CN1c2ccccc2Sc2ccccc21.CC(CN(C)C)CN1c2ccccc2Sc2ccccc21.O=C(O)C(O)C(O)C(=O)O +1994.0,CHEMBL3989887,Small molecule,TACROLIMUS,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC.O +2017.0,CHEMBL3989908,Small molecule,ENASIDENIB,CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1 +2018.0,CHEMBL3989917,Small molecule,FOSNETUPITANT,Cc1ccccc1-c1cc(N2CC[N+](C)(COP(=O)([O-])O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +2018.0,CHEMBL3989919,Small molecule,FOSNETUPITANT CHLORIDE HYDROCHLORIDE,Cc1ccccc1-c1cc(N2CC[N+](C)(COP(=O)(O)O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.[Cl-] +2017.0,CHEMBL3989920,Small molecule,PITAVASTATIN SODIUM,O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Na+] +2017.0,CHEMBL3989921,Small molecule,NERATINIB MALEATE,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C.O=C(O)/C=C\C(=O)O +2017.0,CHEMBL3989922,Small molecule,NIRAPARIB TOSYLATE,Cc1ccc(S(=O)(=O)O)cc1.NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12.O +2017.0,CHEMBL3989923,Small molecule,PITAVASTATIN MAGNESIUM,O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Mg+2] +2017.0,CHEMBL3989931,Small molecule,ENASIDENIB MESYLATE,CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1.CS(=O)(=O)O +2020.0,CHEMBL3989937,Small molecule,CAPMATINIB HYDROCHLORIDE,CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F.Cl.Cl.O +2018.0,CHEMBL3989939,Small molecule,LAROTRECTINIB SULFATE,O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1.O=S(=O)(O)O +2019.0,CHEMBL3989944,Small molecule,DIROXIMEL FUMARATE,COC(=O)/C=C/C(=O)OCCN1C(=O)CCC1=O +2020.0,CHEMBL3989949,Small molecule,CENOBAMATE,NC(=O)O[C@@H](Cn1ncnn1)c1ccccc1Cl +2018.0,CHEMBL3989958,Small molecule,IVOSIDENIB,N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1 +2022.0,CHEMBL3989962,Small molecule,PEMETREXED TROMETHAMINE,NC(CO)(CO)CO.NC(CO)(CO)CO.Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1.O.O +2019.0,CHEMBL3989973,Small molecule,PEXIDARTINIB HYDROCHLORIDE,Cl.FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +2019.0,CHEMBL3989974,Small molecule,CEFIDEROCOL,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O +2017.0,CHEMBL3990047,Small molecule,OZENOXACIN,CNc1ncc(-c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C)cc1C +1997.0,CHEMBL3990276,Small molecule,TALC,O=[Mg].O=[Mg].O=[Mg].O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O +1954.0,CHEMBL3990694,Small molecule,PIPERAZINE CITRATE,C1CNCCN1.C1CNCCN1.C1CNCCN1.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O +2021.0,CHEMBL3991065,Small molecule,ATOGEPANT,C[C@@H]1[C@H](c2c(F)ccc(F)c2F)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F +2020.0,CHEMBL4065616,Small molecule,REMDESIVIR,CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1 +2021.0,CHEMBL4066936,Small molecule,VERICIGUAT,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N +2019.0,CHEMBL4101807,Small molecule,VOXELOTOR,CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O +2019.0,CHEMBL4164059,Small molecule,PITOLISANT HYDROCHLORIDE,Cl.Clc1ccc(CCCOCCCN2CCCCC2)cc1 +2019.0,CHEMBL4173394,Small molecule,BRILLIANT BLUE G,CCOc1ccc(Nc2ccc(/C(=C3/C=C/C(=[N+](/CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)[O-])c4)cc3C)cc2)cc1.[Na+] +2020.0,CHEMBL4204794,Small molecule,AVAPRITINIB,Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1 +2021.0,CHEMBL4208229,Small molecule,ASCIMINIB,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cc[nH]n2)c1 +1981.0,CHEMBL4208954,Small molecule,AMIKACIN SULFATE,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O.O=S(=O)(O)O.O=S(=O)(O)O +2020.0,CHEMBL4216467,Small molecule,RIPRETINIB,CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(NC)cc21 +2009.0,CHEMBL4297064,Small molecule,MILNACIPRAN HYDROCHLORIDE,CCN(CC)C(=O)C1(c2ccccc2)CC1CN.Cl +2011.0,CHEMBL4297065,Small molecule,SPINOSAD,CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C(C)[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1.CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@H]4C=C[C@H]3C2CC(=O)O1 +2014.0,CHEMBL4297066,Small molecule,ELIGLUSTAT TARTRATE,CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2.CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2.O=C(O)C(O)C(O)C(=O)O +1976.0,CHEMBL4297067,Small molecule,FLUORESCEIN,O=C1C=CC2C(=C1)Oc1cc(O)ccc1C21OC(=O)c2ccccc21 +1976.0,CHEMBL4297088,Small molecule,CHLORHEXIDINE GLUCONATE,N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO +2009.0,CHEMBL4297091,Small molecule,CODEINE SULFATE,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.O.O.O.O=S(=O)(O)O +2001.0,CHEMBL4297142,Small molecule,CASPOFUNGIN ACETATE,CC(=O)O.CC(=O)O.CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O +1967.0,CHEMBL4297147,Small molecule,HALOPERIDOL LACTATE,CC(O)C(=O)O.O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 +1949.0,CHEMBL4297165,Small molecule,CHLOROQUINE HYDROCHLORIDE,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.Cl.Cl +2019.0,CHEMBL4297185,Small molecule,DAROLUTAMIDE,CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1 +2019.0,CHEMBL4297211,Small molecule,CEFIDEROCOL SULFATE TOSYLATE,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O.CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O.CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O.O=S(=O)([O-])[O-] +2019.0,CHEMBL4297212,Small molecule,SOLRIAMFETOL HYDROCHLORIDE,Cl.NC(=O)OC[C@H](N)Cc1ccccc1 +2019.0,CHEMBL4297216,Small molecule,FEDRATINIB HYDROCHLORIDE,Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cl.Cl.O +2021.0,CHEMBL4297220,Small molecule,ASCIMINIB HYDROCHLORIDE,Cl.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cc[nH]n2)c1 +2022.0,CHEMBL4297223,Small molecule,MITAPIVAT SULFATE,O.O.O.O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1.O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1.O=S(=O)(O)O +2021.0,CHEMBL4297334,Small molecule,PIFLUFOLASTAT F18,O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc([18F])nc1)C(=O)O)C(=O)O +2021.0,CHEMBL4297403,Small molecule,MELPHALAN FLUFENAMIDE HYDROCHLORIDE,CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1.Cl +2021.0,CHEMBL4297412,Small molecule,PAFOLACIANINE,CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)[O-])cc3)/C(=C/C=C3\N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.[H+].[H+].[H+].[H+] +2018.0,CHEMBL4297503,Small molecule,BALOXAVIR MARBOXIL,COC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O +2021.0,CHEMBL4297513,Small molecule,IBREXAFUNGERP,CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)(C)C)[C@H](n4ncnc4-c4ccncc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O +2020.0,CHEMBL4297516,Small molecule,LURBINECTEDIN,COc1ccc2[nH]c3c(c2c1)CCN[C@]31CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4 +2022.0,CHEMBL4297517,Small molecule,MAVACAMTEN,CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O +2020.0,CHEMBL4297522,Small molecule,PEMIGATINIB,CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21 +2020.0,CHEMBL4297526,Small molecule,REMIMAZOLAM,COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21 +2020.0,CHEMBL4297528,Small molecule,RISDIPLAM,Cc1cn2nc(-c3cc(=O)n4cc(N5CCNC6(CC6)C5)ccc4n3)cc(C)c2n1 +2018.0,CHEMBL4297534,Small molecule,GLASDEGIB MALEATE,CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1.O=C(O)/C=C\C(=O)O +2020.0,CHEMBL4297585,Small molecule,TRIHEPTANOIN,CCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCC +2021.0,CHEMBL4297588,Small molecule,ODEVIXIBAT,CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](CC)C(=O)O)c3ccc(O)cc3)cc2S(=O)(=O)N1 +2022.0,CHEMBL4297590,Small molecule,DARIDOREXANT,COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1 +2019.0,CHEMBL4297620,Small molecule,SOLRIAMFETOL,NC(=O)OC[C@H](N)Cc1ccccc1 +2022.0,CHEMBL4297666,Small molecule,OMIDENEPAG ISOPROPYL,CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1 +2019.0,CHEMBL4298128,Small molecule,ELEXACAFTOR,Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1N1C[C@@H](C)CC1(C)C +2021.0,CHEMBL4298139,Small molecule,SERDEXMETHYLPHENIDATE CHLORIDE,COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1C(=O)OC[n+]1cccc(C(=O)N[C@@H](CO)C(=O)O)c1.[Cl-] +2019.0,CHEMBL4298150,Small molecule,SIPONIMOD FUMARATE,CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1.CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1.O=C(O)/C=C/C(=O)O +2021.0,CHEMBL4298168,Small molecule,IBREXAFUNGERP CITRATE,CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)(C)C)[C@H](n4ncnc4-c4ccncc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O +2021.0,CHEMBL4299851,Small molecule,PIFLUFOLASTAT,O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(F)nc1)C(=O)O)C(=O)O +2022.0,CHEMBL4299940,Small molecule,MITAPIVAT,O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1 +2021.0,CHEMBL4301162,Small molecule,SERDEXMETHYLPHENIDATE,COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1C(=O)OC[n+]1cccc(C(=O)N[C@@H](CO)C(=O)O)c1 +2019.0,CHEMBL4301898,Small molecule,E133,CCOc1ccc(Nc2ccc(/C(=C3/C=C/C(=[N+](/CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)O)c4)cc3C)cc2)cc1 +2021.0,CHEMBL4303060,Small molecule,MELPHALAN FLUFENAMIDE,CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1 +1998.0,CHEMBL4303288,Small molecule,ABACAVIR SULFATE,Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1.Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1.O=S(=O)(O)O +2022.0,CHEMBL4435170,Small molecule,DEUCRAVACITINIB,[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC +2021.0,CHEMBL4535757,Small molecule,SOTORASIB,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +2020.0,CHEMBL4559134,Small molecule,SELPERCATINIB,COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1 +2020.0,CHEMBL4582651,Small molecule,PRALSETINIB,CO[C@]1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CC[C@H](c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1 +2021.0,CHEMBL4585668,Small molecule,BELZUTIFAN,CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@H](F)[C@@H]2F +2011.0,CHEMBL4594217,Small molecule,CANAGLIFLOZIN,Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1.O +2017.0,CHEMBL4594250,Small molecule,NETARSUDIL,Cc1ccc(C(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1 +2017.0,CHEMBL4594251,Small molecule,NETARSUDIL DIMESYLATE,CS(=O)(=O)O.CS(=O)(=O)O.Cc1ccc(C(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1 +2020.0,CHEMBL4594260,Small molecule,TAZEMETOSTAT HYDROBROMIDE,Br.CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +2020.0,CHEMBL4594261,Small molecule,FLUOROESTRADIOL F-18,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H]([18F])[C@@H]2O +2019.0,CHEMBL4594262,Small molecule,AMLODIPINE BENZOATE,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=C(O)c1ccccc1 +2020.0,CHEMBL4594271,Small molecule,BEROTRALSTAT,N#Cc1cccc(C(NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1 +2020.0,CHEMBL4594272,Small molecule,BEROTRALSTAT HYDROCHLORIDE,Cl.Cl.N#Cc1cccc(C(NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1 +2019.0,CHEMBL4594288,Small molecule,LEVAMLODIPINE MALEATE,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl.O=C(O)/C=C\C(=O)O +2021.0,CHEMBL4594292,Small molecule,TEPOTINIB HYDROCHLORIDE,CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1.Cl.O +2022.0,CHEMBL4594293,Small molecule,ACALABRUTINIB MALEATE,CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\C(=O)O +2021.0,CHEMBL4594300,Small molecule,FOSDENOPTERIN HYDROBROMIDE,Br.Nc1nc(=O)c2c([nH]1)N[C@@H]1O[C@@H]3COP(=O)(O)O[C@@H]3C(O)(O)[C@@H]1N2.O.O +2020.0,CHEMBL4594301,Small molecule,REMIMAZOLAM BESYLATE,COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21.O=S(=O)(O)c1ccccc1 +2021.0,CHEMBL4594383,Small molecule,PAFOLACIANINE SODIUM,CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)[O-])cc3)/C(=C/C=C3\N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+].[Na+].[Na+] +2020.0,CHEMBL4594393,Small molecule,CALCIUM OXYBATE,O=C([O-])CCCO.O=C([O-])CCCO.[Ca+2] +2020.0,CHEMBL4594394,Small molecule,MAGNESIUM OXYBATE,O=C([O-])CCCO.O=C([O-])CCCO.[Mg+2] +2020.0,CHEMBL4594395,Small molecule,POTASSIUM OXYBATE,O=C([O-])CCCO.[K+] +2022.0,CHEMBL4596392,Small molecule,DEUCRAVACITINIB,CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC +2022.0,CHEMBL4650216,Small molecule,DARIDOREXANT HYDROCHLORIDE,COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl +2021.0,CHEMBL4650272,Small molecule,TRILACICLIB DIHYDROCHLORIDE,CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1.Cl.Cl +2021.0,CHEMBL4650319,Small molecule,MOBOCERTINIB,C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +2021.0,CHEMBL4802130,Small molecule,BELUMOSUDIL MESYLATE,CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1.CS(=O)(=O)O +2021.0,CHEMBL4802239,Small molecule,MOBOCERTINIB SUCCINATE,C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.O=C(O)CCC(=O)O +2015.0,CHEMBL5095048,Small molecule,AMPHETAMINE ASPARTATE/DEXTROAMPHETAMINE SULFATE,CC(N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.NC(CC(=O)O)C(=O)O.O=S(=O)(O)O +2022.0,CHEMBL5095049,Small molecule,PACRITINIB CITRATE,C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O +2021.0,CHEMBL5095050,Small molecule,FINGOLIMOD LAURYL SULFATE,CCCCCCCCCCCCOS(=O)(=O)O.CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1 +2022.0,CHEMBL5095051,Small molecule,VENLAFAXINE BESYLATE,COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1ccccc1 +2015.0,CHEMBL5095505,Small molecule,AMPHETAMINE/DEXTROAMPHETAMINE,CC(N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1ccccc1 From 46f0707760c787a9ab896789fb00b8125c3c08d1 Mon Sep 17 00:00:00 2001 From: Shawn Whitfield <80531166+stwhitfield@users.noreply.github.com> Date: Mon, 16 Oct 2023 16:09:23 -0400 Subject: [PATCH 09/15] Update test_data.py Update test_chembl_drugs --- tests/test_data.py | 9 +++++++-- 1 file changed, 7 insertions(+), 2 deletions(-) diff --git a/tests/test_data.py b/tests/test_data.py index 55fdeaf7..7e70e920 100644 --- a/tests/test_data.py +++ b/tests/test_data.py @@ -42,8 +42,13 @@ def test_solubility(): def test_chembl_drugs(): data = dm.data.chembl_drugs() - assert data.shape == (1935, 1) - assert list(data.columns) == ["smiles"] + assert data.shape == (2628, 5) + assert list(data.columns) == [ + "first_approval", + "molecule_chembl_id", + "molecule_type", + "pref_name", + "smiles"] def test_chembl_samples(): From a4da3304bbc4ba788186c372eb70652aa1663d2b Mon Sep 17 00:00:00 2001 From: Shawn Whitfield <80531166+stwhitfield@users.noreply.github.com> Date: Wed, 18 Oct 2023 14:30:42 -0400 Subject: [PATCH 10/15] Delete datamol/data/chembl_approved_drugs.csv want parquet not csv format --- datamol/data/chembl_approved_drugs.csv | 2629 ------------------------ 1 file changed, 2629 deletions(-) delete mode 100644 datamol/data/chembl_approved_drugs.csv diff --git a/datamol/data/chembl_approved_drugs.csv b/datamol/data/chembl_approved_drugs.csv deleted file mode 100644 index dc5c1e3f..00000000 --- a/datamol/data/chembl_approved_drugs.csv +++ /dev/null @@ -1,2629 +0,0 @@ -first_approval,molecule_chembl_id,molecule_type,pref_name,smiles -1976.0,CHEMBL2,Small molecule,PRAZOSIN,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC -1984.0,CHEMBL3,Small molecule,NICOTINE,CN1CCC[C@H]1c1cccnc1 -1990.0,CHEMBL4,Small molecule,OFLOXACIN,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 -1964.0,CHEMBL5,Small molecule,NALIDIXIC ACID,CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21 -1965.0,CHEMBL6,Small molecule,INDOMETHACIN,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 -1986.0,CHEMBL403,Small molecule,SULBACTAM,CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O -1993.0,CHEMBL404,Small molecule,TAZOBACTAM,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O -1987.0,CHEMBL8,Small molecule,CIPROFLOXACIN,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O -1986.0,CHEMBL9,Small molecule,NORFLOXACIN,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 -1955.0,CHEMBL405,Small molecule,AMPHETAMINE,CC(N)Cc1ccccc1 -1986.0,CHEMBL6622,Small molecule,ISOSORBIDE DINITRATE,O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-] -1959.0,CHEMBL11,Small molecule,IMIPRAMINE,CN(C)CCCN1c2ccccc2CCc2ccccc21 -1983.0,CHEMBL406,Small molecule,INDAPAMIDE,CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 -1991.0,CHEMBL407,Small molecule,FLUMAZENIL,CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2 -1997.0,CHEMBL408,Small molecule,TROGLITAZONE,Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2 -1995.0,CHEMBL409,Small molecule,BICALUTAMIDE,CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 -1963.0,CHEMBL12,Small molecule,DIAZEPAM,CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21 -1978.0,CHEMBL13,Small molecule,METOPROLOL,COCCc1ccc(OCC(O)CNC(C)C)cc1 -1973.0,CHEMBL411,Small molecule,DIETHYLSTILBESTROL,CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1 -1956.0,CHEMBL267936,Small molecule,MECAMYLAMINE,CNC1(C)C2CCC(C2)C1(C)C -1972.0,CHEMBL14,Small molecule,CARBACHOL,C[N+](C)(C)CCOC(N)=O.[Cl-] -1953.0,CHEMBL16,Small molecule,PHENYTOIN,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1 -1999.0,CHEMBL413,Small molecule,SIROLIMUS,CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C -1994.0,CHEMBL269732,Small molecule,TACROLIMUS,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC -1989.0,CHEMBL415,Small molecule,CLOMIPRAMINE,CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21 -1954.0,CHEMBL416,Small molecule,METHOXSALEN,COc1c2occc2cc2ccc(=O)oc12 -1958.0,CHEMBL17,Small molecule,DICHLORPHENAMIDE,NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 -1982.0,CHEMBL18,Small molecule,ETHOXZOLAMIDE,CCOc1ccc2nc(S(N)(=O)=O)sc2c1 -1999.0,CHEMBL417,Small molecule,EPIRUBICIN,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 -1959.0,CHEMBL19,Small molecule,METHAZOLAMIDE,CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C -1953.0,CHEMBL20,Small molecule,ACETAZOLAMIDE,CC(=O)Nc1nnc(S(N)(=O)=O)s1 -1969.0,CHEMBL419,Small molecule,MAFENIDE,NCc1ccc(S(N)(=O)=O)cc1 -1985.0,CHEMBL21,Small molecule,SULFANILAMIDE,Nc1ccc(S(N)(=O)=O)cc1 -1982.0,CHEMBL420,Small molecule,GUANABENZ,N=C(N)N/N=C/c1c(Cl)cccc1Cl -1973.0,CHEMBL22,Small molecule,TRIMETHOPRIM,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC -1981.0,CHEMBL6966,Small molecule,VERAPAMIL,COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC -1950.0,CHEMBL421,Small molecule,SULFASALAZINE,O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O -1982.0,CHEMBL23,Small molecule,DILTIAZEM,COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 -1981.0,CHEMBL24,Small molecule,ATENOLOL,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 -1950.0,CHEMBL25,Small molecule,ASPIRIN,CC(=O)Oc1ccccc1C(=O)O -1959.0,CHEMBL422,Small molecule,TRIFLUOPERAZINE,CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 -1985.0,CHEMBL423,Small molecule,BETAXOLOL,CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1 -1990.0,CHEMBL425,Small molecule,OLSALAZINE,O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1O -1967.0,CHEMBL27,Small molecule,PROPRANOLOL,CC(C)NCC(O)COc1cccc2ccccc12 -1949.0,CHEMBL427,Small molecule,MECHLORETHAMINE,CN(CCCl)CCCl -1947.0,CHEMBL29,Small molecule,BENZYLPENICILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O -1977.0,CHEMBL30,Small molecule,CIMETIDINE,CN/C(=N\CCSCc1nc[nH]c1C)NC#N -1999.0,CHEMBL31,Small molecule,GATIFLOXACIN,COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 -1984.0,CHEMBL429,Small molecule,LABETALOL,CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1 -1999.0,CHEMBL32,Small molecule,MOXIFLOXACIN,COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 -1996.0,CHEMBL33,Small molecule,LEVOFLOXACIN,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 -2003.0,CHEMBL430,Small molecule,GEMIFLOXACIN,CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN -1994.0,CHEMBL431,Small molecule,SPIRAPRIL,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2 -1996.0,CHEMBL433,Small molecule,VALPROATE SODIUM,CCCC(CCC)C(=O)[O-].[Na+] -1956.0,CHEMBL434,Small molecule,ISOPROTERENOL,CC(C)NCC(O)c1ccc(O)c(O)c1 -1959.0,CHEMBL435,Small molecule,HYDROCHLOROTHIAZIDE,NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O -1966.0,CHEMBL35,Small molecule,FUROSEMIDE,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl -1953.0,CHEMBL36,Small molecule,PYRIMETHAMINE,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 -1945.0,CHEMBL437,Small molecule,SULFATHIAZOLE,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 -1982.0,CHEMBL438,Small molecule,SULFAMERAZINE,Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1 -1941.0,CHEMBL439,Small molecule,SULFADIAZINE,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 -1982.0,CHEMBL440,Small molecule,THIAMYLAL,C=CCC1(C(C)CCC)C(=O)NC(=S)NC1=O -1982.0,CHEMBL441,Small molecule,THIOPENTAL,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O -1948.0,CHEMBL442,Small molecule,ERGOTAMINE,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21 -1971.0,CHEMBL38,Small molecule,TRETINOIN,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1 -1960.0,CHEMBL7413,Small molecule,METHOHEXITAL,C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O -1987.0,CHEMBL41,Small molecule,FLUOXETINE,CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1 -1973.0,CHEMBL443,Small molecule,SULFAMETHOXAZOLE,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1 -1989.0,CHEMBL42,Small molecule,CLOZAPINE,CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1 -1964.0,CHEMBL445,Small molecule,NORTRIPTYLINE,CNCCC=C1c2ccccc2CCc2ccccc21 -1949.0,CHEMBL446,Small molecule,SULFAMETHAZINE,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1 -1950.0,CHEMBL447,Small molecule,SECOBARBITAL,C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O -1973.0,CHEMBL448,Small molecule,PENTOBARBITAL,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O -1939.0,CHEMBL449,Small molecule,BUTABARBITAL,CCC(C)C1(CC)C(=O)NC(=O)NC1=O -1982.0,CHEMBL450,Small molecule,METHARBITAL,CCC1(CC)C(=O)NC(=O)N(C)C1=O -1960.0,CHEMBL451,Small molecule,CHLORDIAZEPOXIDE,CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1 -1975.0,CHEMBL452,Small molecule,CLONAZEPAM,O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1 -1971.0,CHEMBL453,Small molecule,SULFISOXAZOLE,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C -1983.0,CHEMBL454,Small molecule,BUTALBITAL,C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O -1945.0,CHEMBL455,Small molecule,SULFACETAMIDE,CC(=O)NS(=O)(=O)c1ccc(N)cc1 -1967.0,CHEMBL456,Small molecule,ETHACRYNIC ACID,C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl -1979.0,CHEMBL267744,Small molecule,TICRYNAFEN,O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl -1981.0,CHEMBL457,Small molecule,GEMFIBROZIL,Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1 -1991.0,CHEMBL46,Small molecule,ONDANSETRON,Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O -1986.0,CHEMBL49,Small molecule,BUSPIRONE,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1 -1962.0,CHEMBL459,Small molecule,METHYLDOPA,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O -1974.0,CHEMBL460,Small molecule,MOLINDONE,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2 -2004.0,CHEMBL53,Small molecule,APOMORPHINE,CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3 -1967.0,CHEMBL54,Small molecule,HALOPERIDOL,O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 -1984.0,CHEMBL55,Small molecule,PENTAMIDINE,N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1 -1986.0,CHEMBL464,Small molecule,ETRETINATE,CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C -1996.0,CHEMBL57,Small molecule,NEVIRAPINE,Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1 -1985.0,CHEMBL465,Small molecule,DRONABINOL,CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 -1987.0,CHEMBL58,Small molecule,MITOXANTRONE,O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21 -1967.0,CHEMBL467,Small molecule,HYDROXYUREA,NC(=O)NO -1990.0,CHEMBL61,Small molecule,PODOFILOX,COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC -1952.0,CHEMBL64,Small molecule,ISONIAZID,NNC(=O)c1ccncc1 -1998.0,CHEMBL468,Small molecule,THALIDOMIDE,O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1 -1989.0,CHEMBL469,Small molecule,KETOROLAC,O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O -1992.0,CHEMBL471,Small molecule,SOTALOL,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 -1984.0,CHEMBL472,Small molecule,GLYBURIDE,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1 -1999.0,CHEMBL473,Small molecule,DOFETILIDE,CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 -1975.0,CHEMBL476,Small molecule,DACARBAZINE,CN(C)/N=N/c1[nH]cnc1C(N)=O -1989.0,CHEMBL477,Small molecule,ADENOSINE,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O -1962.0,CHEMBL479,Small molecule,THIORIDAZINE,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2 -1995.0,CHEMBL480,Small molecule,LANSOPRAZOLE,Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1 -1996.0,CHEMBL481,Small molecule,IRINOTECAN,CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC -1984.0,CHEMBL70,Small molecule,MORPHINE,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5 -1952.0,CHEMBL485,Small molecule,CODEINE,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341 -1957.0,CHEMBL71,Small molecule,CHLORPROMAZINE,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 -1964.0,CHEMBL72,Small molecule,DESIPRAMINE,CNCCCN1c2ccccc2CCc2ccccc21 -1980.0,CHEMBL488,Small molecule,AMINOGLUTETHIMIDE,CCC1(c2ccc(N)cc2)CCC(=O)NC1=O -1982.0,CHEMBL74,Small molecule,CROMOLYN SODIUM,O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)[O-])cc(=O)c34)cccc2o1.[Na+].[Na+] -1949.0,CHEMBL76,Small molecule,CHLOROQUINE,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 -1992.0,CHEMBL490,Small molecule,PAROXETINE,Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1 -1948.0,CHEMBL79,Small molecule,LIDOCAINE,CCN(CC)CC(=O)Nc1c(C)cccc1C -1976.0,CHEMBL492,Small molecule,ETIDOCAINE,CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C -1971.0,CHEMBL80,Small molecule,NALOXONE,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5 -1997.0,CHEMBL81,Small molecule,RALOXIFENE,O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 -1977.0,CHEMBL83,Small molecule,TAMOXIFEN,CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 -1978.0,CHEMBL493,Small molecule,BROMOCRIPTINE,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 -2004.0,CHEMBL494,Small molecule,ILOPROST,CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O -1996.0,CHEMBL84,Small molecule,TOPOTECAN,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1 -1993.0,CHEMBL85,Small molecule,RISPERIDONE,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2 -1982.0,CHEMBL428880,Small molecule,CROMOLYN,O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1 -1979.0,CHEMBL86,Small molecule,METOCLOPRAMIDE,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC -1992.0,CHEMBL428647,Small molecule,PACLITAXEL,CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O -1981.0,CHEMBL495,Small molecule,ALPROSTADIL,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O -1949.0,CHEMBL496,Small molecule,HEXACHLOROPHENE,Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl -1982.0,CHEMBL497,Small molecule,CLIOQUINOL,Oc1c(I)cc(Cl)c2cccnc12 -1959.0,CHEMBL88,Small molecule,CYCLOPHOSPHAMIDE,O=P1(N(CCCl)CCCl)NCCCO1 -1958.0,CHEMBL498,Small molecule,CHLORPROPAMIDE,CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1 -1978.0,CHEMBL499,Small molecule,TIMOLOL,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1 -1982.0,CHEMBL500,Small molecule,PINDOLOL,CC(C)NCC(O)COc1cccc2[nH]ccc12 -1953.0,CHEMBL276832,Small molecule,HYDRALAZINE,NNc1nncc2ccccc12 -1960.0,CHEMBL501,Small molecule,AMPHETAMINE SULFATE,CC(N)Cc1ccccc1.O=S(=O)(O)O -1964.0,CHEMBL267345,Small molecule,AMPHOTERICIN B,C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O -1939.0,CHEMBL90,Small molecule,HISTAMINE,NCCc1c[nH]cn1 -1974.0,CHEMBL91,Small molecule,MICONAZOLE,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 -1996.0,CHEMBL92,Small molecule,DOCETAXEL,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C -1996.0,CHEMBL93,Small molecule,ZILEUTON,CC(c1cc2ccccc2s1)N(O)C(N)=O -1993.0,CHEMBL95,Small molecule,TACRINE,Nc1c2c(nc3ccccc13)CCCC2 -1996.0,CHEMBL502,Small molecule,DONEPEZIL,COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2 -1987.0,CHEMBL503,Small molecule,LOVASTATIN,CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 -1978.0,CHEMBL504,Small molecule,DIMETHYL SULFOXIDE,C[S+](C)[O-] -1950.0,CHEMBL505,Small molecule,CHLORPHENIRAMINE,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 -1952.0,CHEMBL506,Small molecule,PRIMAQUINE,COc1cc(NC(C)CCCN)c2ncccc2c1 -1980.0,CHEMBL509,Small molecule,MECLOFENAMIC ACID,Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl -1973.0,CHEMBL511,Small molecule,PYRILAMINE,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 -1977.0,CHEMBL513,Small molecule,CARMUSTINE,O=NN(CCCl)C(=O)NCCCl -1976.0,CHEMBL514,Small molecule,LOMUSTINE,O=NN(CCCl)C(=O)NC1CCCCC1 -1957.0,CHEMBL515,Small molecule,CHLORAMBUCIL,O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1 -1961.0,CHEMBL516,Small molecule,CYPROHEPTADINE,CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1 -1984.0,CHEMBL12856,Small molecule,INAMRINONE,Nc1cc(-c2ccncc2)c[nH]c1=O -1977.0,CHEMBL517,Small molecule,DISOPYRAMIDE,CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C -2006.0,CHEMBL98,Small molecule,VORINOSTAT,O=C(CCCCCCC(=O)Nc1ccccc1)NO -1974.0,CHEMBL521,Small molecule,IBUPROFEN,CC(C)Cc1ccc(C(C)C(=O)O)cc1 -1982.0,CHEMBL524,Small molecule,METHOXAMINE,COc1ccc(OC)c(C(O)C(C)N)c1 -1989.0,CHEMBL526,Small molecule,PROPOFOL,CC(C)c1cccc(C(C)C)c1O -1982.0,CHEMBL527,Small molecule,PIROXICAM,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O -1983.0,CHEMBL528,Small molecule,CEFTIZOXIME,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 -1980.0,CHEMBL101,Small molecule,PHENYLBUTAZONE,CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O -1991.0,CHEMBL529,Small molecule,AZITHROMYCIN,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O -1984.0,CHEMBL530,Small molecule,AMDINOCILLIN,CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O -1988.0,CHEMBL531,Small molecule,PERGOLIDE,CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 -1964.0,CHEMBL532,Small molecule,ERYTHROMYCIN,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O -1995.0,CHEMBL533,Small molecule,IBUTILIDE,CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 -1976.0,CHEMBL103,Small molecule,PROGESTERONE,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C -1999.0,CHEMBL534,Small molecule,KETOTIFEN,CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1 -2006.0,CHEMBL535,Small molecule,SUNITINIB,CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C -2002.0,CHEMBL537,Small molecule,HYDROQUINONE,Oc1ccc(O)cc1 -1999.0,CHEMBL544,Small molecule,MEQUINOL,COc1ccc(O)cc1 -1975.0,CHEMBL104,Small molecule,CLOTRIMAZOLE,Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1 -1981.0,CHEMBL105,Small molecule,MITOMYCIN,CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 -1983.0,CHEMBL546,Small molecule,OXPRENOLOL,C=CCOc1ccccc1OCC(O)CNC(C)C -1990.0,CHEMBL106,Small molecule,FLUCONAZOLE,OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F -1982.0,CHEMBL547,Small molecule,ISOTRETINOIN,CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1 -2009.0,CHEMBL14376,Small molecule,ILOPERIDONE,COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 -1977.0,CHEMBL548,Small molecule,DINOPROSTONE,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O -2013.0,CHEMBL278020,Small molecule,NEOSTIGMINE,CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1 -1998.0,CHEMBL549,Small molecule,CITALOPRAM,CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 -1974.0,CHEMBL550,Small molecule,PILOCARPINE,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C -1961.0,CHEMBL107,Small molecule,COLCHICINE,COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 -2004.0,CHEMBL553,Small molecule,ERLOTINIB,C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1 -2007.0,CHEMBL554,Small molecule,LAPATINIB,CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1 -1968.0,CHEMBL108,Small molecule,CARBAMAZEPINE,NC(=O)N1c2ccccc2C=Cc2ccccc21 -1978.0,CHEMBL109,Small molecule,VALPROIC ACID,CCCC(CCC)C(=O)O -1992.0,CHEMBL277100,Small molecule,TEMAFLOXACIN,CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1 -2017.0,CHEMBL110,Small molecule,BENZNIDAZOLE,O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1 -1968.0,CHEMBL556,Small molecule,DEFEROXAMINE,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN -1985.0,CHEMBL558,Small molecule,MEXILETINE,Cc1cccc(C)c1OCC(C)N -1967.0,CHEMBL559,Small molecule,DEXTROTHYROXINE,N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O -2006.0,CHEMBL111,Small molecule,RIMONABANT,Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 -1984.0,CHEMBL273575,Small molecule,NOMIFENSINE,CN1Cc2c(N)cccc2C(c2ccccc2)C1 -1992.0,CHEMBL561,Small molecule,LOMEFLOXACIN,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21 -1962.0,CHEMBL562,Small molecule,GRISEOFULVIN,COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O -1986.0,CHEMBL563,Small molecule,FLURBIPROFEN,CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1 -1956.0,CHEMBL564,Small molecule,PROMAZINE,CN(C)CCCN1c2ccccc2Sc2ccccc21 -1967.0,CHEMBL565,Small molecule,CLOFIBRATE,CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1 -1968.0,CHEMBL112,Small molecule,ACETAMINOPHEN,CC(=O)Nc1ccc(O)cc1 -1948.0,CHEMBL113,Small molecule,CAFFEINE,Cn1c(=O)c2c(ncn2C)n(C)c1=O -1957.0,CHEMBL567,Small molecule,PERPHENAZINE,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 -1965.0,CHEMBL568,Small molecule,OXAZEPAM,O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O -1978.0,CHEMBL15770,Small molecule,SULINDAC,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1 -1978.0,CHEMBL15677,Small molecule,FENCLOFENAC,O=C(O)Cc1ccccc1Oc1ccc(Cl)cc1Cl -1954.0,CHEMBL569,Small molecule,PROCAINE,CCN(CC)CCOC(=O)c1ccc(N)cc1 -1957.0,CHEMBL570,Small molecule,TRIFLUPROMAZINE,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21 -1986.0,CHEMBL571,Small molecule,KETOPROFEN,CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1 -1953.0,CHEMBL572,Small molecule,NITROFURANTOIN,O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1 -1979.0,CHEMBL15870,Small molecule,INDOPROFEN,CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1 -1974.0,CHEMBL15891,Small molecule,LINDANE,Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl -1982.0,CHEMBL575,Small molecule,METHICILLIN,COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O -1985.0,CHEMBL578,Small molecule,ENALAPRIL,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O -1977.0,CHEMBL580,Small molecule,LORAZEPAM,O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O -2000.0,CHEMBL582,Small molecule,ISOPROPYL ALCOHOL,CC(C)O -1997.0,CHEMBL583,Small molecule,GREPAFLOXACIN,Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1 -1995.0,CHEMBL114,Small molecule,SAQUINAVIR,CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 -1996.0,CHEMBL115,Small molecule,INDINAVIR,CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O -1997.0,CHEMBL584,Small molecule,NELFINAVIR,Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C -1999.0,CHEMBL116,Small molecule,AMPRENAVIR,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 -1964.0,CHEMBL585,Small molecule,TRIAMTERENE,Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1 -1998.0,CHEMBL118,Small molecule,CELECOXIB,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 -1993.0,CHEMBL119,Small molecule,TRIMETREXATE,COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC -1997.0,CHEMBL588,Small molecule,FENOLDOPAM,Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1 -1997.0,CHEMBL589,Small molecule,ROPINIROLE,CCCN(CCC)CCc1cccc2c1CC(=O)N2 -1961.0,CHEMBL591,Small molecule,ETHCHLORVYNOL,C#CC(O)(/C=C/Cl)CC -1985.0,CHEMBL17157,Small molecule,TERFENADINE,CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 -1991.0,CHEMBL592,Small molecule,LEVORPHANOL,CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13 -1997.0,CHEMBL593,Small molecule,DELAVIRDINE,CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 -1997.0,CHEMBL594,Small molecule,EMEDASTINE,CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21 -1999.0,CHEMBL595,Small molecule,PIOGLITAZONE,CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1 -1968.0,CHEMBL596,Small molecule,FENTANYL,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1 -1999.0,CHEMBL121,Small molecule,ROSIGLITAZONE,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 -2021.0,CHEMBL17879,Small molecule,MARALIXIBAT CHLORIDE,CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)[C@H]1O.[Cl-] -2018.0,CHEMBL17860,Small molecule,LOFEXIDINE,CC(Oc1c(Cl)cccc1Cl)C1=NCCN1 -1952.0,CHEMBL597,Small molecule,PHENTOLAMINE,Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1 -2008.0,CHEMBL18442,Small molecule,PLERIXAFOR,c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1 -2000.0,CHEMBL599,Small molecule,MELOXICAM,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 -1963.0,CHEMBL600,Small molecule,ACETYLCYSTEINE,CC(=O)N[C@@H](CS)C(=O)O -1994.0,CHEMBL602,Small molecule,CYSTEAMINE,NCCS -1984.0,CHEMBL19019,Small molecule,NALTREXONE,O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 -1996.0,CHEMBL603,Small molecule,ZAFIRLUKAST,COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12 -1999.0,CHEMBL122,Small molecule,ROFECOXIB,CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1 -1950.0,CHEMBL605,Small molecule,PROCAINAMIDE HYDROCHLORIDE,CCN(CC)CCNC(=O)c1ccc(N)cc1.Cl -1988.0,CHEMBL606,Small molecule,MISOPROSTOL,CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC -2017.0,CHEMBL278623,Small molecule,MACIMORELIN,CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O -1942.0,CHEMBL607,Small molecule,MEPERIDINE,CCOC(=O)C1(c2ccccc2)CCN(C)CC1 -1977.0,CHEMBL608,Small molecule,PROBUCOL,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 -1985.0,CHEMBL609,Small molecule,TRIENTINE,NCCNCCNCCN -1980.0,CHEMBL19490,Small molecule,ZOMEPIRAC,Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1 -1987.0,CHEMBL611,Small molecule,TERAZOSIN,COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC -1955.0,CHEMBL612,Small molecule,DEXTROAMPHETAMINE,C[C@H](N)Cc1ccccc1 -2006.0,CHEMBL282724,Small molecule,SITAXENTAN,Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2 -1971.0,CHEMBL614,Small molecule,PYRAZINAMIDE,NC(=O)c1cnccn1 -1995.0,CHEMBL282042,Small molecule,SAQUINAVIR MESYLATE,CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1.CS(=O)(=O)O -1958.0,CHEMBL615,Small molecule,PENICILLIN V,CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O -1974.0,CHEMBL617,Small molecule,CEPHALOTHIN,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1 -2014.0,CHEMBL125,Small molecule,MILTEFOSINE,CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C -2000.0,CHEMBL126,Small molecule,LINEZOLID,CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 -1982.0,CHEMBL620,Small molecule,CLIDINIUM,C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2 -1996.0,CHEMBL127,Small molecule,MEROPENEM,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 -1981.0,CHEMBL621,Small molecule,TRAZODONE,O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12 -1991.0,CHEMBL622,Small molecule,ETODOLAC,CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3 -1994.0,CHEMBL623,Small molecule,NEFAZODONE,CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1 -1967.0,CHEMBL625,Small molecule,THIABENDAZOLE,c1ccc2[nH]c(-c3cscn3)nc2c1 -1988.0,CHEMBL626,Small molecule,NAFTIFINE,CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12 -1984.0,CHEMBL628,Small molecule,PENTOXIFYLLINE,CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O -1961.0,CHEMBL629,Small molecule,AMITRIPTYLINE,CN(C)CCC=C1c2ccccc2CCc2ccccc21 -1992.0,CHEMBL128,Small molecule,SUMATRIPTAN,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 -1989.0,CHEMBL631,Small molecule,PROPAFENONE,CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1 -1961.0,CHEMBL632,Small molecule,BETAMETHASONE,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO -1985.0,CHEMBL633,Small molecule,AMIODARONE,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1 -1986.0,CHEMBL634,Small molecule,ALFENTANIL,CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1 -1955.0,CHEMBL635,Small molecule,PREDNISONE,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO -2000.0,CHEMBL636,Small molecule,RIVASTIGMINE,CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1 -1993.0,CHEMBL637,Small molecule,VENLAFAXINE,COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1 -1987.0,CHEMBL129,Small molecule,ZIDOVUDINE,Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O -2002.0,CHEMBL638,Small molecule,VORICONAZOLE,C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F -1996.0,CHEMBL639,Small molecule,AZELASTINE,CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1 -1950.0,CHEMBL130,Small molecule,CHLORAMPHENICOL,O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl -1950.0,CHEMBL640,Small molecule,PROCAINAMIDE,CCN(CC)CCNC(=O)c1ccc(N)cc1 -2002.0,CHEMBL641,Small molecule,ATOMOXETINE,CNCC[C@@H](Oc1ccccc1C)c1ccccc1 -1984.0,CHEMBL642,Small molecule,ACEBUTOLOL,CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1 -1951.0,CHEMBL643,Small molecule,PROMETHAZINE,CC(CN1c2ccccc2Sc2ccccc21)N(C)C -1955.0,CHEMBL131,Small molecule,PREDNISOLONE,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO -1979.0,CHEMBL644,Small molecule,TRIMIPRAMINE,CC(CN(C)C)CN1c2ccccc2CCc2ccccc21 -1992.0,CHEMBL645,Small molecule,BISOPROLOL,CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1 -1978.0,CHEMBL646,Small molecule,TRIAZOLAM,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2 -1987.0,CHEMBL647,Small molecule,APRACLONIDINE,Nc1cc(Cl)c(N=C2NCCN2)c(Cl)c1 -1982.0,CHEMBL648,Small molecule,CYCLIZINE,CN1CCN(C(c2ccccc2)c2ccccc2)CC1 -2007.0,CHEMBL434394,Small molecule,NEBIVOLOL,OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1 -1979.0,CHEMBL649,Small molecule,NADOLOL,CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2 -1957.0,CHEMBL650,Small molecule,METHYLPREDNISOLONE,C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12 -1947.0,CHEMBL651,Small molecule,METHADONE,CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1 -1985.0,CHEMBL652,Small molecule,FLECAINIDE,O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F -1974.0,CHEMBL134,Small molecule,CLONIDINE,Clc1cccc(Cl)c1NC1=NCCN1 -1996.0,CHEMBL654,Small molecule,MIRTAZAPINE,CN1CCN2c3ncccc3Cc3ccccc3C2C1 -1985.0,CHEMBL655,Small molecule,MIDAZOLAM,Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2 -1990.0,CHEMBL22242,Small molecule,REMOXIPRIDE,CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC -1950.0,CHEMBL656,Small molecule,OXYCODONE,COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314 -1975.0,CHEMBL135,Small molecule,ESTRADIOL,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O -1946.0,CHEMBL657,Small molecule,DIPHENHYDRAMINE,CN(C)CCOC(c1ccccc1)c1ccccc1 -1984.0,CHEMBL658,Small molecule,SUFENTANIL,CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1 -2001.0,CHEMBL659,Small molecule,GALANTAMINE,COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2 -1968.0,CHEMBL660,Small molecule,AMANTADINE,NC12CC3CC(CC(C3)C1)C2 -1981.0,CHEMBL661,Small molecule,ALPRAZOLAM,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 -1980.0,CHEMBL21731,Small molecule,MAPROTILINE,CNCCCC12CCC(c3ccccc31)c1ccccc12 -1991.0,CHEMBL666,Small molecule,FOSCARNET,O=C(O)P(=O)(O)O -1973.0,CHEMBL667,Small molecule,ACETYLCHOLINE,CC(=O)OCC[N+](C)(C)C -1963.0,CHEMBL137,Small molecule,METRONIDAZOLE,Cc1ncc([N+](=O)[O-])n1CCO -1967.0,CHEMBL668,Small molecule,PROTRIPTYLINE,CNCCCC1c2ccccc2C=Cc2ccccc21 -1977.0,CHEMBL669,Small molecule,CYCLOBENZAPRINE,CN(C)CCC=C1c2ccccc2C=Cc2ccccc21 -1959.0,CHEMBL671,Small molecule,THIOTEPA,S=P(N1CC1)(N1CC1)N1CC1 -1993.0,CHEMBL672,Small molecule,FENOFIBRATE,CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1 -1982.0,CHEMBL673,Small molecule,PARGYLINE,C#CCN(C)Cc1ccccc1 -1995.0,CHEMBL675,Small molecule,ALENDRONATE SODIUM,NCCCC(O)(P(=O)([O-])O)P(=O)(O)O.[Na+] -1960.0,CHEMBL677,Small molecule,LEVONORDEFRIN,C[C@H](N)[C@H](O)c1ccc(O)c(O)c1 -1976.0,CHEMBL679,Small molecule,EPINEPHRINE,CNC[C@H](O)c1ccc(O)c(O)c1 -1979.0,CHEMBL680,Small molecule,CEFACLOR,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1 -1982.0,CHEMBL681,Small molecule,ETOMIDATE,CCOC(=O)c1cncn1[C@H](C)c1ccccc1 -1982.0,CHEMBL682,Small molecule,AMODIAQUINE,CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O -1950.0,CHEMBL684,Small molecule,DIETHYLCARBAMAZINE,CCN(CC)C(=O)N1CCN(C)CC1 -1974.0,CHEMBL685,Small molecule,MEBENDAZOLE,COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1 -1988.0,CHEMBL139,Small molecule,DICLOFENAC,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl -1967.0,CHEMBL686,Small molecule,MEFENAMIC ACID,Cc1cccc(Nc2ccccc2C(=O)O)c1C -1968.0,CHEMBL688,Small molecule,FENTANYL CITRATE,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O -1991.0,CHEMBL690,Small molecule,PRAVASTATIN SODIUM,CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.[Na+] -2001.0,CHEMBL691,Small molecule,ETHINYL ESTRADIOL,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C -2010.0,CHEMBL284348,Small molecule,DALFAMPRIDINE,Nc1ccncc1 -1982.0,CHEMBL692,Small molecule,GLYCERIN,OCC(O)CO -1946.0,CHEMBL695,Small molecule,TRIMETHADIONE,CN1C(=O)OC(C)(C)C1=O -1960.0,CHEMBL696,Small molecule,ETHOSUXIMIDE,CCC1(C)CC(=O)NC1=O -1957.0,CHEMBL697,Small molecule,METHSUXIMIDE,CN1C(=O)CC(C)(c2ccccc2)C1=O -2005.0,CHEMBL698,Small molecule,TETRACAINE,CCCCNc1ccc(C(=O)OCCN(C)C)cc1 -1939.0,CHEMBL700,Small molecule,SULFAPYRIDINE,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 -1977.0,CHEMBL701,Small molecule,BACLOFEN,NCC(CC(=O)O)c1ccc(Cl)cc1 -1981.0,CHEMBL702,Small molecule,PIPERACILLIN,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O -1952.0,CHEMBL703,Small molecule,SUXAMETHONIUM,C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C -1987.0,CHEMBL704,Small molecule,MESALAMINE,Nc1ccc(O)c(C(=O)O)c1 -1999.0,CHEMBL705,Small molecule,ALITRETINOIN,CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1 -1990.0,CHEMBL706,Small molecule,CETYL ALCOHOL,CCCCCCCCCCCCCCCCO -2008.0,CHEMBL24778,Small molecule,SILODOSIN,C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F -2012.0,CHEMBL282468,Small molecule,CHOLINE CHLORIDE,C[N+](C)(C)CCO.[Cl-] -1990.0,CHEMBL707,Small molecule,DOXAZOSIN,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC -2011.0,CHEMBL24828,Small molecule,VANDETANIB,COc1cc2/c(=N/c3ccc(Br)cc3F)nc[nH]c2cc1OCC1CCN(C)CC1 -2001.0,CHEMBL708,Small molecule,ZIPRASIDONE,O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1 -2003.0,CHEMBL709,Small molecule,ALFUZOSIN,COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC -1992.0,CHEMBL710,Small molecule,FINASTERIDE,CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C -1982.0,CHEMBL711,Small molecule,PHENINDIONE,O=C1c2ccccc2C(=O)C1c1ccccc1 -1957.0,CHEMBL712,Small molecule,ANISINDIONE,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1 -2005.0,CHEMBL713,Small molecule,ENTECAVIR,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21 -1995.0,CHEMBL141,Small molecule,LAMIVUDINE,Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1 -1981.0,CHEMBL714,Small molecule,ALBUTEROL,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1 -1996.0,CHEMBL715,Small molecule,OLANZAPINE,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 -1997.0,CHEMBL716,Small molecule,QUETIAPINE,OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1 -1959.0,CHEMBL717,Small molecule,MEDROXYPROGESTERONE ACETATE,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C -1987.0,CHEMBL719,Small molecule,MUPIROCIN,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O -2009.0,CHEMBL720,Small molecule,BENZYL ALCOHOL,OCc1ccccc1 -1995.0,CHEMBL723,Small molecule,CARVEDILOL,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12 -1966.0,CHEMBL727,Small molecule,THIOGUANINE,Nc1nc2[nH]cnc2c(=S)[nH]1 -1990.0,CHEMBL27193,Small molecule,DILEVALOL,C[C@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1 -1956.0,CHEMBL728,Small molecule,PROCHLORPERAZINE,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 -2000.0,CHEMBL729,Small molecule,LOPINAVIR,Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O -1981.0,CHEMBL730,Small molecule,NITROGLYCERIN,O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-] -1983.0,CHEMBL734,Small molecule,ACETOHYDROXAMIC ACID,CC(=O)NO -1982.0,CHEMBL738,Small molecule,THIOPENTAL SODIUM,CCCC(C)C1(CC)C(=O)[N-]C(=S)NC1=O.[Na+] -1960.0,CHEMBL30219,Small molecule,METHOHEXITAL SODIUM,C=CCC1(C(C)C#CCC)C(=O)N=C([O-])N(C)C1=O.[Na+] -1994.0,CHEMBL741,Small molecule,LAMOTRIGINE,Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1 -1970.0,CHEMBL742,Small molecule,KETAMINE,CNC1(c2ccccc2Cl)CCCCC1=O -1995.0,CHEMBL744,Small molecule,RILUZOLE,Nc1nc2ccc(OC(F)(F)F)cc2s1 -1992.0,CHEMBL746,Small molecule,NEDOCROMIL,CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12 -1964.0,CHEMBL748,Small molecule,PRALIDOXIME CHLORIDE,C[n+]1ccccc1/C=N/O.[Cl-] -2000.0,CHEMBL750,Small molecule,ZONISAMIDE,NS(=O)(=O)Cc1noc2ccccc12 -1997.0,CHEMBL751,Small molecule,BROMFENAC SODIUM,Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1.[Na+] -1953.0,CHEMBL753,Small molecule,PHENOXYBENZAMINE,CC(COc1ccccc1)N(CCCl)Cc1ccccc1 -1991.0,CHEMBL754,Small molecule,FOSCARNET SODIUM,O=C([O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+] -1997.0,CHEMBL760,Small molecule,ANAGRELIDE,O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1 -1971.0,CHEMBL761,Small molecule,NAPHAZOLINE,c1ccc2c(CC3=NCCN3)cccc2c1 -1986.0,CHEMBL762,Small molecule,OXYMETAZOLINE,Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1 -1960.0,CHEMBL765,Small molecule,GUANETHIDINE,N=C(N)NCCN1CCCCCCC1 -1985.0,CHEMBL766,Small molecule,CILASTATIN,CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O -1986.0,CHEMBL768,Small molecule,ESMOLOL,COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1 -1985.0,CHEMBL770,Small molecule,TOLAZOLINE,c1ccc(CC2=NCCN2)cc1 -1964.0,CHEMBL771,Small molecule,CYCLOSERINE,N[C@@H]1CONC1=O -1985.0,CHEMBL148,Small molecule,IMIPENEM,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 -1960.0,CHEMBL772,Small molecule,RESERPINE,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC -1973.0,CHEMBL776,Small molecule,METAPROTERENOL,CC(C)NCC(O)c1cc(O)cc(O)c1 -1984.0,CHEMBL777,Small molecule,CLAVULANIC ACID,O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21 -1999.0,CHEMBL778,Small molecule,DEXMEDETOMIDINE,Cc1cccc([C@H](C)c2c[nH]cn2)c1C -2003.0,CHEMBL779,Small molecule,TADALAFIL,CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O -1978.0,CHEMBL33986,Small molecule,BUTORPHANOL,Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3 -2004.0,CHEMBL780,Small molecule,PENTETIC ACID,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O -1973.0,CHEMBL781,Small molecule,MAZINDOL,OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21 -1961.0,CHEMBL782,Small molecule,TOLBUTAMIDE,CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1 -2000.0,CHEMBL783,Small molecule,NATEGLINIDE,CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1 -1977.0,CHEMBL786,Small molecule,TAMOXIFEN CITRATE,CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O -1998.0,CHEMBL787,Small molecule,MONTELUKAST,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 -1963.0,CHEMBL788,Small molecule,IDOXURIDINE,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I -1964.0,CHEMBL36506,Small molecule,NOVOBIOCIN,CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C -1996.0,CHEMBL152,Small molecule,CIDOFOVIR,Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1 -1976.0,CHEMBL790,Small molecule,CHLORHEXIDINE,N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1 -1955.0,CHEMBL796,Small molecule,METHYLPHENIDATE,COC(=O)C(c1ccccc1)C1CCCCN1 -1990.0,CHEMBL285674,Small molecule,ESTAZOLAM,Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2 -1982.0,CHEMBL797,Small molecule,PHENSUXIMIDE,CN1C(=O)CC(c2ccccc2)C1=O -1953.0,CHEMBL34259,Small molecule,METHOTREXATE,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 -1999.0,CHEMBL799,Small molecule,CILOSTAZOL,O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1 -1979.0,CHEMBL802,Small molecule,MINOXIDIL,Nc1cc(N2CCCCC2)nc(N)[n+]1[O-] -1976.0,CHEMBL154,Small molecule,NAPROXEN,COc1ccc2cc([C@H](C)C(=O)O)ccc2c1 -1989.0,CHEMBL416956,Small molecule,MEFLOQUINE,OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1 -1969.0,CHEMBL803,Small molecule,CYTARABINE,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 -1989.0,CHEMBL806,Small molecule,FLUTAMIDE,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 -2003.0,CHEMBL807,Small molecule,MEMANTINE,CC12CC3CC(C)(C1)CC(N)(C3)C2 -1982.0,CHEMBL808,Small molecule,ECONAZOLE,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 -1991.0,CHEMBL809,Small molecule,SERTRALINE,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 -1999.0,CHEMBL810,Small molecule,TEMOZOLOMIDE,Cn1nnc2c(C(N)=O)ncn2c1=O -1957.0,CHEMBL811,Small molecule,BROMPHENIRAMINE,CN(C)CCC(c1ccc(Br)cc1)c1ccccn1 -1955.0,CHEMBL812,Small molecule,PYRIDOSTIGMINE BROMIDE,CN(C)C(=O)Oc1ccc[n+](C)c1.[Br-] -1997.0,CHEMBL813,Small molecule,EPROSARTAN,CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1 -1993.0,CHEMBL289469,Small molecule,GRANISETRON,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2 -1994.0,CHEMBL814,Small molecule,FLUVOXAMINE,COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1 -1982.0,CHEMBL815,Small molecule,DINOPROST,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O -2009.0,CHEMBL38827,Small molecule,LUMEFANTRINE,CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1 -1966.0,CHEMBL817,Small molecule,TOLAZAMIDE,Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1 -1994.0,CHEMBL818,Small molecule,IOBENGUANE,N=C(N)NCc1cccc(I)c1 -1971.0,CHEMBL819,Small molecule,OXACILLIN,Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O -2020.0,CHEMBL290960,Small molecule,NIFURTIMOX,CC1CS(=O)(=O)CCN1/N=C/c1ccc([N+](=O)[O-])o1 -1954.0,CHEMBL820,Small molecule,BUSULFAN,CS(=O)(=O)OCCCCOS(C)(=O)=O -1939.0,CHEMBL821,Small molecule,GUANIDINE,N=C(N)N -1992.0,CHEMBL822,Small molecule,TERBINAFINE,CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12 -1991.0,CHEMBL826,Small molecule,ENOXACIN,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21 -1982.0,CHEMBL829,Small molecule,METHYLPROMAZINE,CC(CN(C)C)CN1c2ccccc2Sc2ccccc21 -1952.0,CHEMBL43128,Small molecule,PRIMAQUINE PHOSPHATE,COc1cc(NC(C)CCCN)c2ncccc2c1.O=P(O)(O)O.O=P(O)(O)O -1990.0,CHEMBL830,Small molecule,EFLORNITHINE,NCCCC(N)(C(=O)O)C(F)F -1975.0,CHEMBL831,Small molecule,LOXAPINE,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1 -1959.0,CHEMBL832,Small molecule,SULFINPYRAZONE,O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1 -1991.0,CHEMBL833,Small molecule,TICLOPIDINE,Clc1ccccc1CN1CCc2sccc2C1 -2017.0,CHEMBL290916,Small molecule,EDARAVONE,CC1=NN(c2ccccc2)C(=O)C1 -1991.0,CHEMBL834,Small molecule,PAMIDRONIC ACID,NCCC(O)(P(=O)(O)O)P(=O)(O)O -1997.0,CHEMBL836,Small molecule,TAMSULOSIN,CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1 -1986.0,CHEMBL158,Small molecule,AZTREONAM,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O -1985.0,CHEMBL44354,Small molecule,CEFTAZIDIME,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O -1991.0,CHEMBL838,Small molecule,BENAZEPRIL,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O -2011.0,CHEMBL41355,Small molecule,EZOGABINE,CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N -2010.0,CHEMBL288441,Small molecule,BOSUTINIB,COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl -1988.0,CHEMBL839,Small molecule,CARTEOLOL,CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2 -1976.0,CHEMBL841,Small molecule,LOPERAMIDE,CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 -1958.0,CHEMBL842,Small molecule,CHLOROTHIAZIDE,NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O -1999.0,CHEMBL843,Small molecule,ROSIGLITAZONE MALEATE,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O -1996.0,CHEMBL844,Small molecule,BRIMONIDINE,Brc1c(NC2=NCCN2)ccc2nccnc12 -2013.0,CHEMBL43452,Small molecule,POMALIDOMIDE,Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O -1978.0,CHEMBL846,Small molecule,CALCITRIOL,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O -1980.0,CHEMBL847,Small molecule,OXAMNIQUINE,CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1 -2005.0,CHEMBL848,Small molecule,LENALIDOMIDE,Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O -1997.0,CHEMBL849,Small molecule,TRICLOSAN,Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl -1996.0,CHEMBL850,Small molecule,SPARFLOXACIN,C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1 -1964.0,CHEMBL852,Small molecule,MELPHALAN,N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O -1992.0,CHEMBL853,Small molecule,ZALCITABINE,Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1 -1983.0,CHEMBL855,Small molecule,TRIPROLIDINE,Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1 -1988.0,CHEMBL296419,Small molecule,ASTEMIZOLE,COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 -2009.0,CHEMBL46740,Small molecule,BAZEDOXIFENE,Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12 -1954.0,CHEMBL856,Small molecule,PRIMIDONE,CCC1(c2ccccc2)C(=O)NCNC1=O -1985.0,CHEMBL857,Small molecule,BIOTIN,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 -1946.0,CHEMBL861,Small molecule,MEPHENYTOIN,CCC1(c2ccccc2)NC(=O)N(C)C1=O -1986.0,CHEMBL862,Small molecule,GUANFACINE,N=C(N)NC(=O)Cc1c(Cl)cccc1Cl -1986.0,CHEMBL863,Small molecule,CYSTEINE,N[C@@H](CS)C(=O)O -2003.0,CHEMBL864,Small molecule,CARBINOXAMINE,CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1 -2001.0,CHEMBL865,Small molecule,VALDECOXIB,Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1 -1967.0,CHEMBL44884,Small molecule,ETHAMBUTOL,CC[C@@H](CO)NCCN[C@@H](CC)CO -2004.0,CHEMBL866,Small molecule,MYCOPHENOLIC ACID,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2 -1983.0,CHEMBL44657,Small molecule,ETOPOSIDE,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O -1951.0,CHEMBL867,Small molecule,IOPANOIC ACID,CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O -2009.0,CHEMBL46286,Small molecule,OMACETAXINE MEPESUCCINATE,COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 -1964.0,CHEMBL262777,Small molecule,VANCOMYCIN,CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O -1945.0,CHEMBL869,Small molecule,NITROFURAZONE,NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1 -1995.0,CHEMBL870,Small molecule,ALENDRONIC ACID,NCCCC(O)(P(=O)(O)O)P(=O)(O)O -1977.0,CHEMBL871,Small molecule,ETIDRONIC ACID,CC(O)(P(=O)(O)O)P(=O)(O)O -1965.0,CHEMBL159,Small molecule,VINBLASTINE,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 -1997.0,CHEMBL45816,Small molecule,MIBEFRADIL,COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C -2021.0,CHEMBL295698,Small molecule,LEVOKETOCONAZOLE,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 -2018.0,CHEMBL298470,Small molecule,TAFENOQUINE,COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1 -1986.0,CHEMBL877,Small molecule,TRANEXAMIC ACID,NC[C@H]1CC[C@H](C(=O)O)CC1 -1973.0,CHEMBL878,Small molecule,METOLAZONE,Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C -1994.0,CHEMBL880,Small molecule,FAMCICLOVIR,CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O -2003.0,CHEMBL885,Small molecule,EMTRICITABINE,Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F -2006.0,CHEMBL887,Small molecule,RASAGILINE,C#CCN[C@@H]1CCc2ccccc21 -1996.0,CHEMBL888,Small molecule,GEMCITABINE,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 -1976.0,CHEMBL296306,Small molecule,LACTULOSE,OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O -2017.0,CHEMBL48582,Small molecule,SAFINAMIDE MESYLATE,CS(=O)(=O)O.C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O -1974.0,CHEMBL891,Small molecule,CLOXACILLIN,Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O -1978.0,CHEMBL299400,Small molecule,BUTORPHANOL TARTRATE,O=C(O)C(O)C(O)C(=O)O.Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3 -1968.0,CHEMBL893,Small molecule,DICLOXACILLIN,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O -1985.0,CHEMBL894,Small molecule,BUPROPION,CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1 -1982.0,CHEMBL52440,Small molecule,DEXTROMETHORPHAN,COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3 -1956.0,CHEMBL896,Small molecule,HYDROXYZINE,OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 -1951.0,CHEMBL897,Small molecule,PROBENECID,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1 -1982.0,CHEMBL898,Small molecule,DIFLUNISAL,O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O -1957.0,CHEMBL900,Small molecule,ORPHENADRINE,Cc1ccccc1C(OCCN(C)C)c1ccccc1 -1986.0,CHEMBL902,Small molecule,FAMOTIDINE,NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1 -2001.0,CHEMBL904,Small molecule,DEXMETHYLPHENIDATE HYDROCHLORIDE,COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1.Cl -1998.0,CHEMBL905,Small molecule,RIZATRIPTAN,CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12 -1967.0,CHEMBL908,Small molecule,CHLORPROTHIXENE,CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21 -1992.0,CHEMBL911,Small molecule,ZOLPIDEM,Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1 -1996.0,CHEMBL914,Small molecule,FEXOFENADINE,CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 -1992.0,CHEMBL915,Small molecule,NEDOCROMIL SODIUM,CCCc1c2oc(C(=O)[O-])cc(=O)c2cc2c(=O)cc(C(=O)[O-])n(CC)c12.[Na+].[Na+] -1998.0,CHEMBL916,Small molecule,TIROFIBAN,CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O -1970.0,CHEMBL917,Small molecule,FLOXURIDINE,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F -1951.0,CHEMBL918,Small molecule,PHENACEMIDE,NC(=O)NC(=O)Cc1ccccc1 -1996.0,CHEMBL919,Small molecule,FOSPHENYTOIN SODIUM,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)([O-])[O-].[Na+].[Na+] -2002.0,CHEMBL922,Small molecule,ADEFOVIR DIPIVOXIL,CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C -1984.0,CHEMBL161,Small molecule,CEFTRIAXONE,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(O)nn3C)CS[C@H]12)c1csc(N)n1 -1998.0,CHEMBL923,Small molecule,RISEDRONIC ACID,O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O -2001.0,CHEMBL924,Small molecule,ZOLEDRONIC ACID,O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O -2006.0,CHEMBL264241,Small molecule,ANIDULAFUNGIN,CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1 -1978.0,CHEMBL926,Small molecule,DOBUTAMINE,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 -1997.0,CHEMBL927,Small molecule,CEFDINIR,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1 -1974.0,CHEMBL928,Small molecule,DANTROLENE SODIUM,O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)[N-]1.[Na+] -2020.0,CHEMBL298734,Small molecule,LONAFARNIB,NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1 -1997.0,CHEMBL929,Small molecule,DELAVIRDINE MESYLATE,CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1.CS(=O)(=O)O -2004.0,CHEMBL930,Small molecule,GLUTAMINE,NC(=O)CC[C@H](N)C(=O)O -1958.0,CHEMBL931,Small molecule,HALOTHANE,FC(F)(F)C(Cl)Br -1961.0,CHEMBL932,Small molecule,DIPYRIDAMOLE,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 -1961.0,CHEMBL934,Small molecule,METYRAPONE,CC(C)(C(=O)c1cccnc1)c1cccnc1 -1967.0,CHEMBL936,Small molecule,DIPHENIDOL,OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1 -1950.0,CHEMBL937,Small molecule,DIETHYLCARBAMAZINE CITRATE,CCN(CC)C(=O)N1CCN(C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O -1996.0,CHEMBL163,Small molecule,RITONAVIR,CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1 -2003.0,CHEMBL939,Small molecule,GEFITINIB,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 -1993.0,CHEMBL940,Small molecule,GABAPENTIN,NCC1(CC(=O)O)CCCCC1 -2008.0,CHEMBL58323,Small molecule,ERLOSAMIDE,COC[C@@H](NC(C)=O)C(=O)NCc1ccccc1 -2001.0,CHEMBL941,Small molecule,IMATINIB,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 -1997.0,CHEMBL301265,Small molecule,PRAMIPEXOLE,CCCN[C@H]1CCc2nc(N)sc2C1 -2004.0,CHEMBL942,Small molecule,BISACODYL,CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1 -1955.0,CHEMBL944,Small molecule,CHLOROPROCAINE HYDROCHLORIDE,CCN(CC)CCOC(=O)c1ccc(N)cc1Cl.Cl -1981.0,CHEMBL945,Small molecule,AMILORIDE,N=C(N)NC(=O)c1nc(Cl)c(N)nc1N -1977.0,CHEMBL946,Small molecule,AZATADINE,CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1 -1949.0,CHEMBL58510,Small molecule,CHLOROQUINE PHOSPHATE,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=P(O)(O)O.O=P(O)(O)O -2009.0,CHEMBL294199,Small molecule,CAPSAICIN,COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O -1999.0,CHEMBL953,Small molecule,ENTACAPONE,CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1 -1982.0,CHEMBL61593,Small molecule,CYCLOTHIAZIDE,NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O -1985.0,CHEMBL956,Small molecule,SUPROFEN,CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1 -2001.0,CHEMBL957,Small molecule,BOSENTAN,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO -1993.0,CHEMBL959,Small molecule,RIMANTADINE,CC(N)C12CC3CC(CC(C3)C1)C2 -1998.0,CHEMBL960,Small molecule,LEFLUNOMIDE,Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1 -1958.0,CHEMBL61006,Small molecule,PHENYLPROPANOLAMINE,CC(N)C(O)c1ccccc1 -1995.0,CHEMBL962,Small molecule,EPOPROSTENOL SODIUM,CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)[O-])O[C@H]2C[C@H]1O.[Na+] -1959.0,CHEMBL963,Small molecule,OXYMORPHONE,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5 -1951.0,CHEMBL964,Small molecule,DISULFIRAM,CCN(CC)C(=S)SSC(=S)N(CC)CC -1972.0,CHEMBL965,Small molecule,CARBACHOL,C[N+](C)(C)CCOC(N)=O -1981.0,CHEMBL967,Small molecule,TEMAZEPAM,CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21 -1970.0,CHEMBL968,Small molecule,FLURAZEPAM,CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21 -1982.0,CHEMBL969,Small molecule,PRAZEPAM,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1 -1981.0,CHEMBL970,Small molecule,HALAZEPAM,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC(F)(F)F -1973.0,CHEMBL971,Small molecule,PENTOBARBITAL SODIUM,CCCC(C)C1(CC)C(=O)N=C([O-])NC1=O.[Na+] -1989.0,CHEMBL972,Small molecule,SELEGILINE,C#CCN(C)[C@H](C)Cc1ccccc1 -2012.0,CHEMBL973,Small molecule,TERIFLUNOMIDE,C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1 -1988.0,CHEMBL975,Small molecule,MESNA,O=S(=O)([O-])CCS.[Na+] -1992.0,CHEMBL64391,Small molecule,ITRACONAZOLE,CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O -1982.0,CHEMBL64894,Small molecule,GENTIAN VIOLET,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-] -1982.0,CHEMBL976,Small molecule,PRAZIQUANTEL,O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1 -1955.0,CHEMBL977,Small molecule,HYDROCORTISONE HEMISUCCINATE,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O -1986.0,CHEMBL978,Small molecule,METHACHOLINE,CC(=O)OC(C)C[N+](C)(C)C -1955.0,CHEMBL979,Small molecule,MEPROBAMATE,CCCC(C)(COC(N)=O)COC(N)=O -2002.0,CHEMBL980,Small molecule,GUAIFENESIN,COc1ccccc1OCC(O)CO -2008.0,CHEMBL981,Small molecule,FENOFIBRIC ACID,CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O -1995.0,CHEMBL982,Small molecule,NALMEFENE,C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 -1952.0,CHEMBL983,Small molecule,SUCCINYLCHOLINE CHLORIDE,C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-] -1992.0,CHEMBL984,Small molecule,MIVACURIUM CHLORIDE,COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2.[Cl-].[Cl-] -1996.0,CHEMBL985,Small molecule,UREA,NC(N)=O -2015.0,CHEMBL65375,Small molecule,TIPIRACIL HYDROCHLORIDE,Cl.N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl -1963.0,CHEMBL989,Small molecule,FLUOCINOLONE ACETONIDE,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 -1996.0,CHEMBL990,Small molecule,BUTENAFINE,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12 -1994.0,CHEMBL991,Small molecule,STAVUDINE,Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O -1995.0,CHEMBL995,Small molecule,LOSARTAN POTASSIUM,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1.[K+] -1978.0,CHEMBL996,Small molecule,CEFOXITIN,CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21 -2003.0,CHEMBL997,Small molecule,IBANDRONIC ACID,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O -1993.0,CHEMBL998,Small molecule,LORATADINE,CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 -1995.0,CHEMBL1000,Small molecule,CETIRIZINE,O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 -2005.0,CHEMBL70418,Small molecule,CLOBAZAM,CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21 -1999.0,CHEMBL1002,Small molecule,LEVOSALBUTAMOL,CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1 -1984.0,CHEMBL1003,Small molecule,CLAVULANATE POTASSIUM,O=C([O-])[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21.[K+] -1948.0,CHEMBL1004,Small molecule,DOXYLAMINE,CN(C)CCOC(C)(c1ccccc1)c1ccccn1 -1996.0,CHEMBL1005,Small molecule,REMIFENTANIL,CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1 -1999.0,CHEMBL70927,Small molecule,DEFERIPRONE,Cc1c(O)c(=O)ccn1C -1995.0,CHEMBL1006,Small molecule,AMIFOSTINE,NCCCNCCSP(=O)(O)O -1990.0,CHEMBL1008,Small molecule,BEPRIDIL,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1 -1970.0,CHEMBL1009,Small molecule,LEVODOPA,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O -1981.0,CHEMBL1010,Small molecule,CEFOTAXIME SODIUM,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1.[Na+] -2008.0,CHEMBL308954,Small molecule,ETRAVIRINE,Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br -2021.0,CHEMBL306700,Small molecule,VILOXAZINE,CCOc1ccccc1OCC1CNCCO1 -1991.0,CHEMBL1013,Small molecule,LORACARBEF,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1 -1982.0,CHEMBL74632,Small molecule,MOXALACTAM,CO[C@@]1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21 -1998.0,CHEMBL1014,Small molecule,CANDESARTAN CILEXETIL,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 -1998.0,CHEMBL1017,Small molecule,TELMISARTAN,CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1 -1947.0,CHEMBL1018,Small molecule,DIENESTROL,C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1 -1976.0,CHEMBL1020,Small molecule,TOLMETIN,Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1 -2005.0,CHEMBL1021,Small molecule,NEPAFENAC,NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N -1974.0,CHEMBL75880,Small molecule,PERHEXILINE,C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1 -1999.0,CHEMBL1023,Small molecule,BEXAROTENE,C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C -1988.0,CHEMBL1024,Small molecule,IFOSFAMIDE,O=P1(NCCCl)OCCCN1CCCl -1957.0,CHEMBL1025,Small molecule,ISOFLUROPHATE,CC(C)OP(=O)(F)OC(C)C -1997.0,CHEMBL1026,Small molecule,FENOLDOPAM MESYLATE,CS(=O)(=O)O.Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1 -1997.0,CHEMBL1027,Small molecule,TIAGABINE,Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C -2002.0,CHEMBL76370,Small molecule,TEGASEROD,CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12 -2019.0,CHEMBL431770,Small molecule,ISTRADEFYLLINE,CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O -2003.0,CHEMBL1029,Small molecule,MIGLUSTAT,CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO -1988.0,CHEMBL1034,Small molecule,DICLOFENAC SODIUM,O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+] -1982.0,CHEMBL1037,Small molecule,GUANADREL,N=C(N)NCC1COC2(CCCCC2)O1 -1980.0,CHEMBL1040,Small molecule,CALCIFEDIOL,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12 -1999.0,CHEMBL1042,Small molecule,CHOLECALCIFEROL,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12 -1979.0,CHEMBL1043,Small molecule,DAPSONE,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 -1964.0,CHEMBL1046,Small molecule,AMINOCAPROIC ACID,NCCCCCC(=O)O -1977.0,CHEMBL311498,Small molecule,CIANIDANOL,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2 -1996.0,CHEMBL1051,Small molecule,LATANOPROST,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O -1960.0,CHEMBL1054,Small molecule,TRICHLORMETHIAZIDE,NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O -1960.0,CHEMBL1055,Small molecule,CHLORTHALIDONE,NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl -2004.0,CHEMBL1059,Small molecule,PREGABALIN,CC(C)C[C@H](CN)CC(=O)O -1957.0,CHEMBL1060,Small molecule,SODIUM PHOSPHATE,O=P([O-])([O-])O.[Na+].[Na+] -1991.0,CHEMBL1064,Small molecule,SIMVASTATIN,CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 -1991.0,CHEMBL83063,Small molecule,RITODRINE,CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1 -2000.0,CHEMBL1068,Small molecule,OXCARBAZEPINE,NC(=O)N1c2ccccc2CC(=O)c2ccccc21 -1996.0,CHEMBL1069,Small molecule,VALSARTAN,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@H](C(=O)O)C(C)C -1986.0,CHEMBL315838,Small molecule,ENCAINIDE,COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1 -1991.0,CHEMBL1070,Small molecule,NABUMETONE,COc1ccc2cc(CCC(C)=O)ccc2c1 -1992.0,CHEMBL1071,Small molecule,OXAPROZIN,O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1 -1955.0,CHEMBL86715,Small molecule,PROCYCLIDINE,OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1 -1983.0,CHEMBL1072,Small molecule,BUMETANIDE,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 -1984.0,CHEMBL1073,Small molecule,GLIPIZIDE,Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1 -2020.0,CHEMBL87493,Small molecule,FENFLURAMINE,CCNC(C)Cc1cccc(C(F)(F)F)c1 -1990.0,CHEMBL1075,Small molecule,MORICIZINE,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2 -2009.0,CHEMBL87992,Small molecule,ESLICARBAZEPINE ACETATE,CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21 -1997.0,CHEMBL1077,Small molecule,BROMFENAC,Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1 -1996.0,CHEMBL1079,Small molecule,TIZANIDINE,Clc1ccc2nsnc2c1NC1=NCCN1 -2009.0,CHEMBL89598,Small molecule,VIGABATRIN,C=CC(N)CCC(=O)O -1963.0,CHEMBL90555,Small molecule,VINCRISTINE,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 -1974.0,CHEMBL1082,Small molecule,AMOXICILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O -1992.0,CHEMBL313972,Small molecule,MASOPROCOL,C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1 -2010.0,CHEMBL314854,Small molecule,FINGOLIMOD,CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1 -1961.0,CHEMBL1085,Small molecule,ACETOPHENAZINE,CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2 -1982.0,CHEMBL1086,Small molecule,DIBUCAINE,CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1 -1960.0,CHEMBL1087,Small molecule,MEPIVACAINE,Cc1cccc(C)c1NC(=O)C1CCCCN1C -1970.0,CHEMBL1088,Small molecule,MESORIDAZINE,CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21 -1961.0,CHEMBL1089,Small molecule,PHENELZINE,NNCCc1ccccc1 -1976.0,CHEMBL1090,Small molecule,VIDARABINE,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O -2016.0,CHEMBL90593,Small molecule,PRASTERONE,C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 -1951.0,CHEMBL1091,Small molecule,HYDROCORTISONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C -1949.0,CHEMBL1092,Small molecule,TRIHEXYPHENIDYL HYDROCHLORIDE,Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1 -2000.0,CHEMBL1093,Small molecule,ARTICAINE,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC -1993.0,CHEMBL1094,Small molecule,FELBAMATE,NC(=O)OCC(COC(N)=O)c1ccccc1 -1957.0,CHEMBL1095,Small molecule,ETHOTOIN,CCN1C(=O)NC(c2ccccc2)C1=O -1996.0,CHEMBL1096,Small molecule,AMLEXANOX,CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1 -1972.0,CHEMBL1098,Small molecule,BUPIVACAINE,CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C -2011.0,CHEMBL93268,Small molecule,SODIUM NITRITE,O=N[O-].[Na+] -1949.0,CHEMBL1100,Small molecule,PARAMETHADIONE,CCC1(C)OC(=O)N(C)C1=O -1959.0,CHEMBL1101,Small molecule,BIPERIDEN,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 -1976.0,CHEMBL1102,Small molecule,GLUTETHIMIDE,CCC1(c2ccccc2)CCC(=O)NC1=O -1958.0,CHEMBL1103,Small molecule,FURAZOLIDONE,O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1 -1951.0,CHEMBL1104,Small molecule,EDROPHONIUM,CC[N+](C)(C)c1cccc(O)c1 -2003.0,CHEMBL1106,Small molecule,EPINASTINE,NC1=NCC2c3ccccc3Cc3ccccc3N12 -1992.0,CHEMBL1107,Small molecule,HALOFANTRINE,CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12 -1970.0,CHEMBL1108,Small molecule,DROPERIDOL,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1 -1982.0,CHEMBL1109,Small molecule,SULFAPHENAZOLE,Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1 -2000.0,CHEMBL1110,Small molecule,ALOSETRON,Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O -2007.0,CHEMBL1111,Small molecule,AMBRISENTAN,COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O -2002.0,CHEMBL1112,Small molecule,ARIPIPRAZOLE,O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1 -1980.0,CHEMBL1113,Small molecule,AMOXAPINE,Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2 -1955.0,CHEMBL1115,Small molecule,PYRIDOSTIGMINE,CN(C)C(=O)Oc1ccc[n+](C)c1 -1997.0,CHEMBL1116,Small molecule,RALOXIFENE HYDROCHLORIDE,Cl.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 -1990.0,CHEMBL1117,Small molecule,IDARUBICIN,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O -1996.0,CHEMBL95889,Small molecule,BETAINE,C[N+](C)(C)CC(=O)O -2008.0,CHEMBL1118,Small molecule,DESVENLAFAXINE,CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1 -2008.0,CHEMBL317052,Small molecule,REGADENOSON,CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1 -2013.0,CHEMBL99946,Small molecule,LEVOMILNACIPRAN,CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN -1967.0,CHEMBL100116,Small molecule,PENTAZOCINE,CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C -1950.0,CHEMBL1123,Small molecule,DICYCLOMINE,CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1 -1988.0,CHEMBL1126,Small molecule,PENICILLIN G SODIUM,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+] -1951.0,CHEMBL1128,Small molecule,EDROPHONIUM CHLORIDE,CC[N+](C)(C)c1cccc(O)c1.[Cl-] -1980.0,CHEMBL1129,Small molecule,TRIFLURIDINE,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F -1996.0,CHEMBL1131,Small molecule,ACITRETIN,COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C -1975.0,CHEMBL1133,Small molecule,OXYBUTYNIN CHLORIDE,CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl -1982.0,CHEMBL1134,Small molecule,DECAMETHONIUM BROMIDE,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C.[Br-].[Br-] -2004.0,CHEMBL1136,Small molecule,TELITHROMYCIN,CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C -2002.0,CHEMBL1138,Small molecule,EZETIMIBE,O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1 -1995.0,CHEMBL1139,Small molecule,EPOPROSTENOL,CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)O[C@H]2C[C@H]1O -2018.0,CHEMBL110458,Small molecule,MIGALASTAT,OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O -2008.0,CHEMBL108545,Small molecule,METHYL SALICYLATE,COC(=O)c1ccccc1O -1979.0,CHEMBL1141,Small molecule,POTASSIUM IODIDE,[I-].[K+] -1991.0,CHEMBL1144,Small molecule,PRAVASTATIN,CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21 -1993.0,CHEMBL1148,Small molecule,TORSEMIDE,Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1 -1985.0,CHEMBL1149,Small molecule,LEVOCARNITINE,C[N+](C)(C)C[C@H](O)CC(=O)[O-] -1955.0,CHEMBL1152,Small molecule,PREDNISOLONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C -1973.0,CHEMBL113178,Small molecule,SELENOMETHIONINE,C[Se]CC[C@H](N)C(=O)O -2003.0,CHEMBL325041,Small molecule,BORTEZOMIB,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O -1989.0,CHEMBL1159,Small molecule,PINACIDIL,CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C -1987.0,CHEMBL1161,Small molecule,MOMETASONE FUROATE,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl -1962.0,CHEMBL1162,Small molecule,NORETHINDRONE,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C -2003.0,CHEMBL1163,Small molecule,ATAZANAVIR,COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C -1995.0,CHEMBL1165,Small molecule,MOEXIPRIL,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O -2000.0,CHEMBL1166,Small molecule,ARGATROBAN,CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1 -1971.0,CHEMBL1167,Small molecule,SPECTINOMYCIN,CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O -1991.0,CHEMBL1168,Small molecule,RAMIPRIL,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21 -1987.0,CHEMBL419213,Small molecule,LISINOPRIL,NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.O.O -1950.0,CHEMBL1169,Small molecule,AMINOSALICYLIC ACID,Nc1ccc(C(=O)O)c(O)c1 -1974.0,CHEMBL1170,Small molecule,TESTOSTERONE PROPIONATE,CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C -2018.0,CHEMBL117287,Small molecule,PRUCALOPRIDE,COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1 -2001.0,CHEMBL1172,Small molecule,DESLORATADINE,Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1 -2004.0,CHEMBL1175,Small molecule,DULOXETINE,CNCC[C@H](Oc1cccc2ccccc12)c1cccs1 -1975.0,CHEMBL1177,Small molecule,PEMOLINE,NC1=NC(=O)C(c2ccccc2)O1 -2008.0,CHEMBL117785,Small molecule,TETRABENAZINE,COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2 -2017.0,CHEMBL71595,Small molecule,HYDROGEN PEROXIDE,OO -1973.0,CHEMBL1184,Small molecule,ACETYLCHOLINE CHLORIDE,CC(=O)OCC[N+](C)(C)C.[Cl-] -1997.0,CHEMBL1185,Small molecule,ZOLMITRIPTAN,CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 -1982.0,CHEMBL1190,Small molecule,DECAMETHONIUM,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C -1945.0,CHEMBL339427,Small molecule,TUBOCURARINE,COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C -1953.0,CHEMBL1191,Small molecule,SULFAMETHIZOLE,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 -1994.0,CHEMBL1193,Small molecule,PHENIRAMINE,CN(C)CCC(c1ccccc1)c1ccccn1 -1965.0,CHEMBL1194,Small molecule,PRILOCAINE,CCCNC(C)C(=O)Nc1ccccc1C -1982.0,CHEMBL1195,Small molecule,PROPOXYCAINE,CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC -1953.0,CHEMBL1196,Small molecule,PROPARACAINE,CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N -1982.0,CHEMBL1197,Small molecule,HEXYLCAINE,CC(CNC1CCCCC1)OC(=O)c1ccccc1 -1976.0,CHEMBL1198,Small molecule,PRAMOXINE,CCCCOc1ccc(OCCCN2CCOCC2)cc1 -1982.0,CHEMBL1200,Small molecule,BENOXINATE,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N -1967.0,CHEMBL1201,Small molecule,THIOTHIXENE,CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1 -1987.0,CHEMBL1202,Small molecule,CIPROFLOXACIN HYDROCHLORIDE,Cl.O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O -1997.0,CHEMBL1205,Small molecule,NELFINAVIR MESYLATE,CS(=O)(=O)O.Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C -1982.0,CHEMBL1206,Small molecule,ETHOPROPAZINE,CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21 -1980.0,CHEMBL1208,Small molecule,CINOXACIN,CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 -2015.0,CHEMBL334966,Small molecule,CANGRELOR,CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O -1982.0,CHEMBL340978,Small molecule,BENOXAPROFEN,CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1 -1952.0,CHEMBL1215,Small molecule,PHENYLEPHRINE,CNC[C@H](O)c1cccc(O)c1 -2005.0,CHEMBL1218,Small molecule,RAMELTEON,CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3 -1999.0,CHEMBL1219,Small molecule,RABEPRAZOLE,COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C -2004.0,CHEMBL1220,Small molecule,TINIDAZOLE,CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C -1985.0,CHEMBL1221,Small molecule,SULCONAZOLE,Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 -1947.0,CHEMBL1223,Small molecule,PENICILLIN G POTASSIUM,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[K+] -1994.0,CHEMBL1224,Small molecule,ACRIVASTINE,Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1 -2009.0,CHEMBL344159,Small molecule,TOLVAPTAN,Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1 -1960.0,CHEMBL1228,Small molecule,OXYPHENBUTAZONE,CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O -1999.0,CHEMBL1229,Small molecule,OSELTAMIVIR,CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1 -2014.0,CHEMBL139367,Small molecule,PERAMIVIR,CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N -1975.0,CHEMBL1231,Small molecule,OXYBUTYNIN,CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 -2001.0,CHEMBL1232,Small molecule,ERTAPENEM SODIUM,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12.[Na+] -1959.0,CHEMBL1233,Small molecule,CARISOPRODOL,CCCC(C)(COC(N)=O)COC(=O)NC(C)C -1968.0,CHEMBL1234,Small molecule,DEFEROXAMINE MESYLATE,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN.CS(=O)(=O)O -1987.0,CHEMBL1237,Small molecule,LISINOPRIL,NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O -1995.0,CHEMBL1238,Small molecule,AZELAIC ACID,O=C(O)CCCCCCCC(=O)O -1976.0,CHEMBL1239,Small molecule,BENZYL BENZOATE,O=C(OCc1ccccc1)c1ccccc1 -1953.0,CHEMBL1240,Small molecule,PROPANTHELINE BROMIDE,CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C.[Br-] -1948.0,CHEMBL1241,Small molecule,TRIPELENNAMINE,CN(C)CCN(Cc1ccccc1)c1ccccn1 -1987.0,CHEMBL1242,Small molecule,PHENAZOPYRIDINE,Nc1ccc(/N=N/c2ccccc2)c(N)n1 -1945.0,CHEMBL1243,Small molecule,SULFABENZAMIDE,Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1 -1982.0,CHEMBL1245,Small molecule,TRIMETHAPHAN CAMSYLATE,CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1 -1979.0,CHEMBL1256,Small molecule,ISOFLURANE,FC(F)OC(Cl)C(F)(F)F -2015.0,CHEMBL142438,Small molecule,NITROGEN,N#N -1972.0,CHEMBL1257,Small molecule,ENFLURANE,FC(F)OC(F)(F)C(F)Cl -1982.0,CHEMBL1259,Small molecule,METOCURINE,COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3 -1982.0,CHEMBL1261,Small molecule,CITRIC ACID,O=C(O)CC(O)(CC(=O)O)C(=O)O -1988.0,CHEMBL1262,Small molecule,OXICONAZOLE,Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 -1994.0,CHEMBL1263,Small molecule,SALMETEROL,OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O -1996.0,CHEMBL1265,Small molecule,ADAPALENE,COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2 -1979.0,CHEMBL1266,Small molecule,TETRAHYDROZOLINE,c1ccc2c(c1)CCCC2C1=NCCN1 -1982.0,CHEMBL1271,Small molecule,PENTOLINIUM,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1 -1997.0,CHEMBL1272,Small molecule,REPAGLINIDE,CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O -1996.0,CHEMBL1274,Small molecule,NILUTAMIDE,CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O -1988.0,CHEMBL1275,Small molecule,PERGOLIDE MESYLATE,CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O -1998.0,CHEMBL1278,Small molecule,NARATRIPTAN,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1 -2001.0,CHEMBL1279,Small molecule,FROVATRIPTAN,CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1 -1981.0,CHEMBL1280,Small molecule,VERAPAMIL HYDROCHLORIDE,COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.Cl -1997.0,CHEMBL1282,Small molecule,IMIQUIMOD,CC(C)Cn1cnc2c(N)nc3ccccc3c21 -1999.0,CHEMBL1286,Small molecule,LEVETIRACETAM,CC[C@@H](C(N)=O)N1CCCC1=O -1982.0,CHEMBL1289,Small molecule,HALOPROGIN,Clc1cc(Cl)c(OCC#CI)cc1Cl -1987.0,CHEMBL1290,Small molecule,PENBUTOLOL,CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1 -1989.0,CHEMBL1291,Small molecule,METIPRANOLOL,CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C -1986.0,CHEMBL1292,Small molecule,CLOFAZIMINE,CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 -1950.0,CHEMBL1294,Small molecule,QUINIDINE,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 -1985.0,CHEMBL1295,Small molecule,BUTOCONAZOLE,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1 -1988.0,CHEMBL1296,Small molecule,CEFOTIAM,CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1 -1976.0,CHEMBL1297,Small molecule,FENOPROFEN,CC(C(=O)O)c1cccc(Oc2ccccc2)c1 -1981.0,CHEMBL157101,Small molecule,KETOCONAZOLE,CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 -2005.0,CHEMBL170,Small molecule,QUININE,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 -1953.0,CHEMBL1301,Small molecule,HYDROXYSTILBAMIDINE,N=C(N)c1ccc(/C=C/c2ccc(C(=N)N)cc2O)cc1 -2007.0,CHEMBL1303,Small molecule,ROTIGOTINE,CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1 -1994.0,CHEMBL1305,Small molecule,ANTAZOLINE,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1 -1987.0,CHEMBL1306,Small molecule,TERCONAZOLE,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 -1997.0,CHEMBL1308,Small molecule,FOMEPIZOLE,Cc1cn[nH]c1 -1991.0,CHEMBL1311,Small molecule,ISOSORBIDE MONONITRATE,O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O -1988.0,CHEMBL1314,Small molecule,TIOPRONIN,CC(S)C(=O)NCC(=O)O -1987.0,CHEMBL1316,Small molecule,CARPROFEN,CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 -1969.0,CHEMBL1321,Small molecule,PROCARBAZINE,CNNCc1ccc(C(=O)NC(C)C)cc1 -2006.0,CHEMBL1323,Small molecule,DARUNAVIR,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 -1998.0,CHEMBL1324,Small molecule,TOLCAPONE,Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1 -1974.0,CHEMBL1328,Small molecule,PENTAGASTRIN,CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O -2005.0,CHEMBL1336,Small molecule,SORAFENIB,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1 -2000.0,CHEMBL168815,Small molecule,CEVIMELINE,CC1OC2(CS1)CN1CCC2CC1 -2002.0,CHEMBL1337,Small molecule,NITISINONE,O=C1CCCC(=O)C1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] -2018.0,CHEMBL354077,Small molecule,AMIFAMPRIDINE,Nc1ccncc1N -2012.0,CHEMBL354541,Small molecule,LOMITAPIDE,O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1 -2003.0,CHEMBL1339,Small molecule,VARDENAFIL HYDROCHLORIDE,CCCc1nc(C)c2c(O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn12.Cl -2002.0,CHEMBL1342,Small molecule,OXYBATE,O=C(O)CCCO -1960.0,CHEMBL1345,Small molecule,GUANETHIDINE MONOSULFATE,N=C(N)NCCN1CCCCCCC1.O=S(=O)(O)O -2004.0,CHEMBL1346,Small molecule,DARIFENACIN,NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1 -1999.0,CHEMBL175247,Small molecule,ORLISTAT,CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O -2011.0,CHEMBL175691,Small molecule,RILPIVIRINE,Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1 -1995.0,CHEMBL1349,Small molecule,VALACYCLOVIR,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21 -2017.0,CHEMBL180022,Small molecule,NERATINIB,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C -1997.0,CHEMBL1350,Small molecule,TILUDRONIC ACID,O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O -2012.0,CHEMBL360328,Small molecule,LORCASERIN,C[C@H]1CNCCc2ccc(Cl)cc21 -1985.0,CHEMBL1353,Small molecule,SODIUM BICARBONATE,O=C([O-])O.[Na+] -1983.0,CHEMBL1354,Small molecule,SODIUM ACETATE,CC(=O)[O-].[Na+] -1983.0,CHEMBL1355,Small molecule,SODIUM CITRATE,O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+] -1987.0,CHEMBL1356,Small molecule,SODIUM BENZOATE,O=C([O-])c1ccccc1.[Na+] -2002.0,CHEMBL1358,Small molecule,FULVESTRANT,C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O -2001.0,CHEMBL1359,Small molecule,ERTAPENEM,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12 -1965.0,CHEMBL174,Small molecule,AMPICILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O -1982.0,CHEMBL360055,Small molecule,GALLAMINE,CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC -1983.0,CHEMBL1360,Small molecule,ATRACURIUM,COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC -1972.0,CHEMBL185073,Small molecule,PANCURONIUM,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1 -2006.0,CHEMBL1363,Small molecule,ARFORMOTEROL,COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1 -1985.0,CHEMBL1364,Small molecule,PYRIDOXINE,Cc1ncc(CO)c(CO)c1O -2009.0,CHEMBL184412,Small molecule,DRONEDARONE,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 -1986.0,CHEMBL363295,Small molecule,TERODILINE,CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C -1983.0,CHEMBL1368,Small molecule,"SODIUM PHOSPHATE, MONOBASIC",O=P([O-])(O)O.[Na+] -1982.0,CHEMBL186314,Small molecule,SODIUM CARBONATE,O=C([O-])[O-].[Na+].[Na+] -2011.0,CHEMBL439849,Small molecule,VILAZODONE,N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1 -1994.0,CHEMBL1370,Small molecule,BUDESONIDE,CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 -1984.0,CHEMBL361506,Small molecule,PENTAMIDINE ISETHIONATE,N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO -1987.0,CHEMBL188952,Small molecule,PIRPROFEN,CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1 -1958.0,CHEMBL1371,Small molecule,CHLORZOXAZONE,O=c1[nH]c2cc(Cl)ccc2o1 -2020.0,CHEMBL361497,Small molecule,ARTESUNATE,C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 -2016.0,CHEMBL191083,Small molecule,METHYLENE BLUE,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 -2008.0,CHEMBL1372,Small molecule,OXIGLUTATIONE,N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O -1998.0,CHEMBL1373,Small molecule,MODAFINIL,NC(=O)C[S+]([O-])C(c1ccccc1)c1ccccc1 -2018.0,CHEMBL190461,Small molecule,CANNABIDIOL,C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O -2015.0,CHEMBL189963,Small molecule,PALBOCICLIB,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O -2000.0,CHEMBL1377,Small molecule,CHLOROGUANIDE,CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1 -1961.0,CHEMBL1378,Small molecule,THIETHYLPERAZINE,CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2 -2011.0,CHEMBL193240,Small molecule,ROFLUMILAST,O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 -1998.0,CHEMBL1380,Small molecule,ABACAVIR,Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1 -1998.0,CHEMBL1382,Small molecule,TOLTERODINE,Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1 -2021.0,CHEMBL426084,Small molecule,SAMIDORPHAN,NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C3 -1969.0,CHEMBL370143,Small molecule,PAROMOMYCIN,NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O -1973.0,CHEMBL1384,Small molecule,KANAMYCIN,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O -1961.0,CHEMBL1387,Small molecule,NORETHYNODREL,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C -1952.0,CHEMBL1388,Small molecule,MONOBENZONE,Oc1ccc(OCc2ccccc2)cc1 -1982.0,CHEMBL1389,Small molecule,LEVONORGESTREL,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC -1960.0,CHEMBL1393,Small molecule,SPIRONOLACTONE,CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12 -2021.0,CHEMBL363392,Small molecule,MARALIXIBAT,CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)[C@H]1O -1973.0,CHEMBL1395,Small molecule,METHYLTESTOSTERONE,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O -2011.0,CHEMBL198362,Small molecule,RIVAROXABAN,O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1 -2006.0,CHEMBL1396,Small molecule,VARENICLINE,c1cnc2cc3c(cc2n1)C1CNCC3C1 -1981.0,CHEMBL177,Small molecule,AMIKACIN,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O -2017.0,CHEMBL370805,Small molecule,COCAINE,COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C -2006.0,CHEMBL1397,Small molecule,POSACONAZOLE,CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O -1946.0,CHEMBL372795,Small molecule,STREPTOMYCIN,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O -1979.0,CHEMBL178,Small molecule,DAUNORUBICIN,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 -1995.0,CHEMBL1399,Small molecule,ANASTROZOLE,CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1 -2002.0,CHEMBL1401,Small molecule,NITAZOXANIDE,CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1 -2012.0,CHEMBL204656,Small molecule,ELVITEGRAVIR,COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C -2021.0,CHEMBL203321,Small molecule,BRINCIDOFOVIR,CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O -2006.0,CHEMBL1404,Small molecule,RANOLAZINE,COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1 -2014.0,CHEMBL206253,Small molecule,NETUPITANT,Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 -1979.0,CHEMBL1405,Small molecule,ESTRONE,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O -2015.0,CHEMBL205596,Small molecule,CHOLIC ACID,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C -1994.0,CHEMBL1409,Small molecule,FLUVOXAMINE MALEATE,COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1.O=C(O)/C=C\C(=O)O -2019.0,CHEMBL207538,Small molecule,BREXANOLONE,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C -2016.0,CHEMBL211456,Small molecule,EPHEDRINE,CN[C@@H](C)[C@H](O)c1ccccc1 -1982.0,CHEMBL1413,Small molecule,CICLOPIROX,Cc1cc(C2CCCCC2)n(O)c(=O)c1 -2014.0,CHEMBL443052,Small molecule,TAVABOROLE,OB1OCc2cc(F)ccc21 -2013.0,CHEMBL211471,Small molecule,NEOSTIGMINE METHYLSULFATE,CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.COS(=O)(=O)[O-] -2000.0,CHEMBL215645,Small molecule,RIVASTIGMINE TARTRATE,CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1.O=C(O)C(O)C(O)C(=O)O -1965.0,CHEMBL378544,Small molecule,VINBLASTINE SULFATE,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O -1997.0,CHEMBL1419,Small molecule,SIBUTRAMINE,CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1 -1964.0,CHEMBL1420,Small molecule,PRALIDOXIME,C[n+]1ccccc1C=NO -2011.0,CHEMBL218394,Small molecule,BOCEPREVIR,CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C -2009.0,CHEMBL385517,Small molecule,SAXAGLIPTIN,N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2 -2006.0,CHEMBL1421,Small molecule,DASATINIB,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 -2006.0,CHEMBL1422,Small molecule,SITAGLIPTIN,N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F -1984.0,CHEMBL1423,Small molecule,PIMOZIDE,O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 -1972.0,CHEMBL386630,Small molecule,TESTOSTERONE,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O -1953.0,CHEMBL1425,Small molecule,MERCAPTOPURINE,Sc1ncnc2nc[nH]c12 -1973.0,CHEMBL181,Small molecule,DIAZOXIDE,CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1 -1971.0,CHEMBL374478,Small molecule,RIFAMPIN,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C -1988.0,CHEMBL1428,Small molecule,NIMODIPINE,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1 -1958.0,CHEMBL384467,Small molecule,DEXAMETHASONE,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO -1989.0,CHEMBL182,Small molecule,GANCICLOVIR,Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1 -1982.0,CHEMBL184,Small molecule,ACYCLOVIR,Nc1nc2c(ncn2COCCO)c(=O)[nH]1 -2006.0,CHEMBL374731,Small molecule,TELBIVUDINE,Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O -1994.0,CHEMBL218490,Small molecule,DORZOLAMIDE,CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 -1998.0,CHEMBL220491,Small molecule,BRINZOLAMIDE,CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 -1996.0,CHEMBL220492,Small molecule,TOPIRAMATE,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 -2012.0,CHEMBL221959,Small molecule,TOFACITINIB,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 -1962.0,CHEMBL185,Small molecule,FLUOROURACIL,O=c1[nH]cc(F)c(=O)[nH]1 -1970.0,CHEMBL1430,Small molecule,PENICILLAMINE,CC(C)(S)[C@@H](N)C(=O)O -1995.0,CHEMBL1431,Small molecule,METFORMIN,CN(C)C(=N)NC(=N)N -1953.0,CHEMBL376897,Small molecule,METHSCOPOLAMINE,C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12 -1967.0,CHEMBL1433,Small molecule,DOXYCYCLINE ANHYDROUS,C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21 -1971.0,CHEMBL1434,Small molecule,MINOCYCLINE,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O -1973.0,CHEMBL1435,Small molecule,CEFAZOLIN,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1 -1996.0,CHEMBL186,Small molecule,CEFEPIME,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1 -2005.0,CHEMBL222559,Small molecule,TIPRANAVIR,CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1 -1999.0,CHEMBL222813,Small molecule,ZANAMIVIR,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N -1993.0,CHEMBL1439,Small molecule,TAZOBACTAM SODIUM,C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+] -2005.0,CHEMBL376140,Small molecule,TIGECYCLINE,CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O -2012.0,CHEMBL376488,Small molecule,BEDAQUILINE,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 -2006.0,CHEMBL1440,Small molecule,TETRACYCLINE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12 -1965.0,CHEMBL1441,Small molecule,ETHIONAMIDE,CCc1cc(C(N)=S)ccn1 -2004.0,CHEMBL225072,Small molecule,PEMETREXED,Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1 -1952.0,CHEMBL389621,Small molecule,HYDROCORTISONE,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO -1965.0,CHEMBL1443,Small molecule,NAFCILLIN,CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O -1997.0,CHEMBL1444,Small molecule,LETROZOLE,N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1 -1998.0,CHEMBL223228,Small molecule,EFAVIRENZ,O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1 -2013.0,CHEMBL227529,Small molecule,ALOGLIPTIN BENZOATE,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O.O=C(O)c1ccccc1 -1956.0,CHEMBL1445,Small molecule,FLUOXYMESTERONE,C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C -2013.0,CHEMBL376359,Small molecule,ALOGLIPTIN,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O -1973.0,CHEMBL1446,Small molecule,KANAMYCIN SULFATE,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O.O=S(=O)(O)O -1964.0,CHEMBL1447,Small molecule,LINCOMYCIN,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1 -2019.0,CHEMBL227875,Small molecule,PRETOMANID,O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2 -1982.0,CHEMBL1448,Small molecule,NICLOSAMIDE,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O -1976.0,CHEMBL1449,Small molecule,TICARCILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O -1992.0,CHEMBL1450,Small molecule,ATOVAQUONE,O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21 -1987.0,CHEMBL189,Small molecule,MILRINONE,Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1 -1957.0,CHEMBL1451,Small molecule,TRIAMCINOLONE,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F -1940.0,CHEMBL190,Small molecule,THEOPHYLLINE,Cn1c(=O)c2[nH]cnc2n(C)c1=O -1990.0,CHEMBL1454,Small molecule,LEVAMISOLE,c1ccc([C@H]2CN3CCSC3=N2)cc1 -1990.0,CHEMBL1455,Small molecule,ALTRETAMINE,CN(C)c1nc(N(C)C)nc(N(C)C)n1 -1995.0,CHEMBL1456,Small molecule,MYCOPHENOLATE MOFETIL,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2 -2017.0,CHEMBL396778,Small molecule,SAFINAMIDE,C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O -2015.0,CHEMBL231068,Small molecule,FLIBANSERIN,O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1 -2020.0,CHEMBL243712,Small molecule,AMISULPRIDE,CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC -2019.0,CHEMBL395091,Small molecule,ESKETAMINE,CN[C@]1(c2ccccc2Cl)CCCCC1=O -1991.0,CHEMBL1460,Small molecule,DIDANOSINE,O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1 -1971.0,CHEMBL1463,Small molecule,FLUCYTOSINE,Nc1nc(=O)[nH]cc1F -1954.0,CHEMBL1464,Small molecule,WARFARIN,CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O -1957.0,CHEMBL1465,Small molecule,PHENPROCOUMON,CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O -1944.0,CHEMBL1466,Small molecule,DICUMAROL,O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O -1984.0,CHEMBL233406,Small molecule,SODIUM SULFATE,O=S(=O)([O-])[O-].[Na+].[Na+] -1966.0,CHEMBL1467,Small molecule,ALLOPURINOL,Oc1ncnc2[nH]ncc12 -1992.0,CHEMBL444633,Small molecule,RIFABUTIN,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O -2012.0,CHEMBL231779,Small molecule,APIXABAN,COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1 -1996.0,CHEMBL1469,Small molecule,PHENYLBUTANOIC ACID,O=C(O)CCCc1ccccc1 -2018.0,CHEMBL437765,Small molecule,RIFAMYCIN,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C -2015.0,CHEMBL235668,Small molecule,TIPIRACIL,N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl -2003.0,CHEMBL1471,Small molecule,APREPITANT,C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 -2011.0,CHEMBL237500,Small molecule,LINAGLIPTIN,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C -1990.0,CHEMBL1473,Small molecule,FLUTICASONE PROPIONATE,CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C -1964.0,CHEMBL1475,Small molecule,TRIOXSALEN,Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1 -1997.0,CHEMBL1477,Small molecule,CERIVASTATIN,COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1 -1983.0,CHEMBL240597,Small molecule,CHENODIOL,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C -1976.0,CHEMBL1479,Small molecule,DANAZOL,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C -1991.0,CHEMBL1480,Small molecule,FELODIPINE,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl -1995.0,CHEMBL1481,Small molecule,GLIMEPIRIDE,CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O -2015.0,CHEMBL238804,Small molecule,SELEXIPAG,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 -1948.0,CHEMBL1482,Small molecule,BETHANECHOL,CC(C[N+](C)(C)C)OC(N)=O -1996.0,CHEMBL1483,Small molecule,ALBENDAZOLE,CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1 -1996.0,CHEMBL393220,Small molecule,ATORVASTATIN CALCIUM,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2] -1988.0,CHEMBL1484,Small molecule,NICARDIPINE,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1 -1995.0,CHEMBL191,Small molecule,LOSARTAN,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 -1998.0,CHEMBL192,Small molecule,SILDENAFIL,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12 -2011.0,CHEMBL398435,Small molecule,TICAGRELOR,CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1 -2001.0,CHEMBL1486,Small molecule,TENOFOVIR DISOPROXIL FUMARATE,CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C.O=C(O)/C=C/C(=O)O -1996.0,CHEMBL1487,Small molecule,ATORVASTATIN,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O -1962.0,CHEMBL1488,Small molecule,URACIL MUSTARD,Oc1ncc(N(CCCl)CCCl)c(O)n1 -2004.0,CHEMBL1489,Small molecule,AZACITIDINE,Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 -1949.0,CHEMBL1490,Small molecule,TRIHEXYPHENIDYL,OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1 -1992.0,CHEMBL1491,Small molecule,AMLODIPINE,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl -1974.0,CHEMBL400599,Small molecule,BENFLUOREX,CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1 -1982.0,CHEMBL1492,Small molecule,DIPHENYLPYRALINE,CN1CCC(OC(c2ccccc2)c2ccccc2)CC1 -1970.0,CHEMBL1493,Small molecule,FLAVOXATE,Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O -1982.0,CHEMBL1495,Small molecule,OXYPHENCYCLIMINE,CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1 -1979.0,CHEMBL404849,Small molecule,SULOCTIDIL,CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1 -2003.0,CHEMBL1496,Small molecule,ROSUVASTATIN,CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O -1967.0,CHEMBL1497,Small molecule,BETAMETHASONE VALERATE,CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C -1982.0,CHEMBL254219,Small molecule,DIGITOXIN,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O -1971.0,CHEMBL1501,Small molecule,FLUOCINONIDE,CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C -1984.0,CHEMBL398707,Small molecule,HYDROMORPHONE,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5 -1981.0,CHEMBL193,Small molecule,NIFEDIPINE,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-] -2000.0,CHEMBL1502,Small molecule,PANTOPRAZOLE,COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC -1989.0,CHEMBL1503,Small molecule,OMEPRAZOLE,COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1 -1960.0,CHEMBL1504,Small molecule,TRIAMCINOLONE ACETONIDE,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 -2001.0,CHEMBL1505,Small molecule,ALMOTRIPTAN,CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12 -1982.0,CHEMBL1506,Small molecule,CHLORAMPHENICOL PALMITATE,CCCCCCCCCCCCCCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1 -2002.0,CHEMBL1508,Small molecule,ESCITALOPRAM,CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 -2001.0,CHEMBL1509,Small molecule,DROSPIRENONE,C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12 -2002.0,CHEMBL1510,Small molecule,ELETRIPTAN,CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12 -2010.0,CHEMBL1511,Small molecule,ESTRADIOL VALERATE,CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C -1981.0,CHEMBL1512,Small molecule,FLUNISOLIDE,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 -1997.0,CHEMBL1513,Small molecule,IRBESARTAN,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 -1993.0,CHEMBL1514,Small molecule,LEVOMETHADYL ACETATE,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1 -1982.0,CHEMBL249837,Small molecule,METHACYCLINE,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12 -1950.0,CHEMBL1515,Small molecule,METHIMAZOLE,Cn1ccnc1S -1964.0,CHEMBL1517,Small molecule,OXYTETRACYCLINE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12 -1947.0,CHEMBL1518,Small molecule,PROPYLTHIOURACIL,CCCc1cc(=O)[nH]c(=S)[nH]1 -1996.0,CHEMBL1519,Small molecule,TRANDOLAPRIL,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21 -2003.0,CHEMBL1520,Small molecule,VARDENAFIL,CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12 -1999.0,CHEMBL1521,Small molecule,ZALEPLON,CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1 -2004.0,CHEMBL1522,Small molecule,ESZOPICLONE,CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1 -1986.0,CHEMBL1525,Small molecule,PERMETHRIN,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1 -2007.0,CHEMBL254316,Small molecule,RALTEGRAVIR,Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1 -2016.0,CHEMBL254468,Small molecule,FLUCICLOVINE F18,N[C@]1(C(=O)O)C[C@@H]([18F])C1 -2008.0,CHEMBL256087,Small molecule,MENTHOL,CC1CCC(C(C)C)C(O)C1 -1972.0,CHEMBL1528,Small molecule,SODIUM FLUORIDE,[F-].[Na+] -1967.0,CHEMBL1529,Small molecule,DIPHENIDOL HYDROCHLORIDE,Cl.OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1 -2007.0,CHEMBL255863,Small molecule,NILOTINIB,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 -1973.0,CHEMBL403664,Small molecule,BLEOMYCIN,Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1)[C@@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1 -2009.0,CHEMBL259209,Small molecule,MILNACIPRAN,CCN(CC)C(=O)C1(c2ccccc2)CC1CN -2022.0,CHEMBL259571,Small molecule,TAPINAROF,CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O -2001.0,CHEMBL1531,Small molecule,ETONOGESTREL,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC -1963.0,CHEMBL1532,Small molecule,QUINETHAZONE,CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1 -1992.0,CHEMBL1533,Small molecule,DESOGESTREL,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3C(=C)C[C@@]21CC -1993.0,CHEMBL1534,Small molecule,RIBOFLAVIN,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C -1955.0,CHEMBL1535,Small molecule,HYDROXYCHLOROQUINE,CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12 -1941.0,CHEMBL1536,Small molecule,ERGOCALCIFEROL,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12 -1982.0,CHEMBL261772,Small molecule,MECLOCYCLINE SULFOSALICYLATE,C=C1c2c(Cl)ccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.O=C(O)c1cc(S(=O)(=O)O)ccc1O -1982.0,CHEMBL1537,Small molecule,AZLOCILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O -2001.0,CHEMBL1538,Small molecule,TENOFOVIR DISOPROXIL,CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C -1981.0,CHEMBL1539,Small molecule,SULFADOXINE,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC -1996.0,CHEMBL1540,Small molecule,PENCICLOVIR,Nc1nc(O)c2ncn(CCC(CO)CO)c2n1 -1989.0,CHEMBL1541,Small molecule,CEFIXIME,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1 -1968.0,CHEMBL1542,Small molecule,AZATHIOPRINE,Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12 -2010.0,CHEMBL260538,Small molecule,ULIPRISTAL ACETATE,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C -1956.0,CHEMBL1544,Small molecule,LIOTHYRONINE,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O -2014.0,CHEMBL408513,Small molecule,BELINOSTAT,O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO -2008.0,CHEMBL270190,Small molecule,ALVIMOPAN,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1 -1969.0,CHEMBL1546,Small molecule,HYDROXYAMPHETAMINE,CC(N)Cc1ccc(O)cc1 -1985.0,CHEMBL1547,Small molecule,THIAMINE,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1 -2011.0,CHEMBL271227,Small molecule,ABIRATERONE ACETATE,CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1 -1950.0,CHEMBL404520,Small molecule,CHLORTETRACYCLINE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12 -1955.0,CHEMBL1549,Small molecule,HYDROCORTISONE CYPIONATE,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 -2014.0,CHEMBL429910,Small molecule,DAPAGLIFLOZIN,CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 -1987.0,CHEMBL1551,Small molecule,URSODIOL,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C -2015.0,CHEMBL406393,Small molecule,DEOXYCHOLIC ACID,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C -2022.0,CHEMBL272427,Small molecule,TAURURSODIOL,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C -2001.0,CHEMBL1555,Small molecule,GALANTAMINE HYDROBROMIDE,Br.COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2 -1985.0,CHEMBL196,Small molecule,ASCORBIC ACID,O=C1O[C@H]([C@@H](O)CO)C(O)=C1O -1974.0,CHEMBL1557,Small molecule,DOPAMINE HYDROCHLORIDE,Cl.NCCc1ccc(O)c(O)c1 -1976.0,CHEMBL1558,Small molecule,PRAZOSIN HYDROCHLORIDE,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC.Cl -1974.0,CHEMBL1559,Small molecule,MICONAZOLE NITRATE,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O -1964.0,CHEMBL450895,Small molecule,NYSTATIN,C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O -1981.0,CHEMBL1560,Small molecule,CAPTOPRIL,C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O -1960.0,CHEMBL517712,Small molecule,ATROPINE,CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2 -1996.0,CHEMBL1561,Small molecule,MIGLITOL,OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO -1979.0,CHEMBL1563,Small molecule,DAUNORUBICIN HYDROCHLORIDE,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl -1981.0,CHEMBL511142,Small molecule,BUPRENORPHINE,CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 -1982.0,CHEMBL1564,Small molecule,DIPHENYLPYRALINE HYDROCHLORIDE,CN1CCC(OC(c2ccccc2)c2ccccc2)CC1.Cl -2017.0,CHEMBL529437,Small molecule,COCAINE HYDROCHLORIDE,COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C.Cl -2015.0,CHEMBL471737,Small molecule,IVABRADINE,COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2 -2006.0,CHEMBL1567,Small molecule,SUNITINIB MALATE,CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.O=C(O)C[C@H](O)C(=O)O -2013.0,CHEMBL501849,Small molecule,SIMEPREVIR,COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C -1968.0,CHEMBL1569,Small molecule,AMANTADINE HYDROCHLORIDE,Cl.NC12CC3CC(CC(C3)C1)C2 -1982.0,CHEMBL1570,Small molecule,SULFOXONE,O=S(O)CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)O)cc2)cc1 -1992.0,CHEMBL452231,Small molecule,TENIPOSIDE,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O -1969.0,CHEMBL1571,Small molecule,TESTOLACTONE,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)OC(=O)CC[C@@H]12 -1978.0,CHEMBL462394,Small molecule,METRIZAMIDE,CC(=O)Nc1c(I)c(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c(I)c(N(C)C(C)=O)c1I -1983.0,CHEMBL1572,Small molecule,NETILMICIN,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O -1959.0,CHEMBL1574,Small molecule,PHENTERMINE,CC(C)(N)Cc1ccccc1 -1982.0,CHEMBL1576,Small molecule,ETHINAMATE,C#CC1(OC(N)=O)CCCCC1 -1960.0,CHEMBL1577,Small molecule,METHYCLOTHIAZIDE,CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O -1962.0,CHEMBL1578,Small molecule,ANISOTROPINE METHYLBROMIDE,CCCC(CCC)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C.[Br-] -1991.0,CHEMBL1580,Small molecule,PENTOSTATIN,OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)C[C@@H]1O -1993.0,CHEMBL1581,Small molecule,PERINDOPRIL,CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC -1980.0,CHEMBL1583,Small molecule,BACAMPICILLIN,CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C -1969.0,CHEMBL1584,Small molecule,PIPERACETAZINE,CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2 -1966.0,CHEMBL1585,Small molecule,PIPOBROMAN,O=C(CCBr)N1CCN(C(=O)CCBr)CC1 -1961.0,CHEMBL1587,Small molecule,POLYTHIAZIDE,CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O -2008.0,CHEMBL487253,Small molecule,BENDAMUSTINE,Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21 -1985.0,CHEMBL1588,Small molecule,THIAMINE,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.[Cl-] -1964.0,CHEMBL1589,Small molecule,ACETOHEXAMIDE,CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1 -1963.0,CHEMBL1590,Small molecule,PSEUDOEPHEDRINE,CN[C@@H](C)[C@@H](O)c1ccccc1 -1960.0,CHEMBL1591,Small molecule,DEMECLOCYCLINE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12 -1991.0,CHEMBL1592,Small molecule,QUINAPRIL,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O -1993.0,CHEMBL1594,Small molecule,PANTOTHENIC ACID,CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O -1983.0,CHEMBL1595,Small molecule,DIHYDROCODEINE,COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341 -2019.0,CHEMBL462605,Small molecule,PITOLISANT,Clc1ccc(CCCOCCCN2CCCCC2)cc1 -1972.0,CHEMBL1596,Small molecule,CARBENICILLIN INDANYL,CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)O -1946.0,CHEMBL1597,Small molecule,DIMERCAPROL,OCC(S)CS -1974.0,CHEMBL1599,Small molecule,CEPHAPIRIN,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1 -1984.0,CHEMBL1601,Small molecule,CEFONICID,O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12 -1974.0,CHEMBL1604,Small molecule,CEPHRADINE,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1 -1995.0,CHEMBL1605,Small molecule,CEFTIBUTEN,Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1 -1953.0,CHEMBL454950,Small molecule,TETRACYCLINE HYDROCHLORIDE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.Cl -1996.0,CHEMBL1607,Small molecule,TOPOTECAN HYDROCHLORIDE,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1.Cl -2008.0,CHEMBL461101,Small molecule,ELTROMBOPAG,CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O -1985.0,CHEMBL474579,Small molecule,CEFOTETAN,CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 -2014.0,CHEMBL514800,Small molecule,APREMILAST,CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC -1956.0,CHEMBL1611,Small molecule,PHENYTOIN SODIUM,O=C1N=C([O-])NC1(c1ccccc1)c1ccccc1.[Na+] -2017.0,CHEMBL512351,Small molecule,BETRIXABAN,COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1 -2012.0,CHEMBL473417,Small molecule,VISMODEGIB,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1 -2007.0,CHEMBL491571,Small molecule,DORIPENEM,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12 -1974.0,CHEMBL359744,Small molecule,DOXORUBICIN HYDROCHLORIDE,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl -1982.0,CHEMBL1614,Small molecule,DESLANOSIDE,C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1 -2004.0,CHEMBL1616,Small molecule,APOMORPHINE HYDROCHLORIDE,CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl -2004.0,CHEMBL1617,Small molecule,RIFAXIMIN,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C -1978.0,CHEMBL1618,Small molecule,CEFAMANDOLE NAFATE,Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](OC=O)c3ccccc3)[C@H]2SC1.[Na+] -1993.0,CHEMBL1619,Small molecule,CLADRIBINE,Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 -1946.0,CHEMBL1620,Small molecule,DIPHENHYDRAMINE HYDROCHLORIDE,CN(C)CCOC(c1ccccc1)c1ccccc1.Cl -2006.0,CHEMBL1621,Small molecule,PALIPERIDONE,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O -1956.0,CHEMBL524004,Small molecule,MEPENZOLATE,C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1 -1957.0,CHEMBL1623,Small molecule,MECLIZINE,Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1 -2000.0,CHEMBL1624,Small molecule,LEVOTHYROXINE,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O -1992.0,CHEMBL1625,Small molecule,OXYBENZONE,COc1ccc(C(=O)c2ccccc2)c(O)c1 -1977.0,CHEMBL1626,Small molecule,CLEMASTINE,CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1 -2014.0,CHEMBL521686,Small molecule,OLAPARIB,O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1 -2007.0,CHEMBL518520,Small molecule,RALTEGRAVIR POTASSIUM,Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n2C)o1.[K+] -1974.0,CHEMBL1632,Small molecule,CEPHALOTHIN SODIUM,CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1.[Na+] -1999.0,CHEMBL1633,Small molecule,KETOTIFEN FUMARATE,CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.O=C(O)/C=C/C(=O)O -1996.0,CHEMBL1637,Small molecule,GEMCITABINE HYDROCHLORIDE,Cl.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 -2007.0,CHEMBL1639,Small molecule,ALISKIREN,COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC -2004.0,CHEMBL1640,Small molecule,TRYPAN BLUE,Cc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(N)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(N)c2c1O.[Na+].[Na+].[Na+].[Na+] -1960.0,CHEMBL1641,Small molecule,HYDROCORTISONE PHOSPHORIC ACID,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)(O)O -1962.0,CHEMBL485253,Small molecule,METHYSERGIDE,CCC(CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1 -2001.0,CHEMBL1642,Small molecule,IMATINIB MESYLATE,CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 -1985.0,CHEMBL1643,Small molecule,RIBAVIRIN,NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1 -1978.0,CHEMBL1644,Small molecule,CEFADROXIL,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1 -1977.0,CHEMBL494753,Small molecule,ESTRONE SULFURIC ACID,C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O -1959.0,CHEMBL1646,Small molecule,INDOCYANINE GREEN,CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.[Na+] -1990.0,CHEMBL1648,Small molecule,ISRADIPINE,COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12 -2014.0,CHEMBL493982,Small molecule,VORAPAXAR,CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1 -1950.0,CHEMBL1650,Small molecule,CORTISONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C -2009.0,CHEMBL477772,Small molecule,PAZOPANIB,Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O -1956.0,CHEMBL1652,Small molecule,AMBENONIUM,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl -1963.0,CHEMBL501867,Small molecule,VINCRISTINE SULFATE,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O -1994.0,CHEMBL1653,Small molecule,PHENIRAMINE MALEATE,CN(C)CCC(c1ccccc1)c1ccccn1.O=C(O)/C=C\C(=O)O -2015.0,CHEMBL450449,Small molecule,TRABECTEDIN,COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4 -1998.0,CHEMBL1654,Small molecule,RISEDRONATE SODIUM,O=P([O-])(O)C(O)(Cc1cccnc1)P(=O)(O)O.[Na+] -1997.0,CHEMBL1655,Small molecule,TOREMIFENE,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1 -1997.0,CHEMBL1657,Small molecule,TAZAROTENE,CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1 -2007.0,CHEMBL1658,Small molecule,RETAPAMULIN,C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O -1950.0,CHEMBL1659,Small molecule,CHLORPHENIRAMINE MALEATE,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O -2009.0,CHEMBL507870,Small molecule,TELAVANCIN,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)c(CNCP(=O)(O)O)c(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O -2001.0,CHEMBL499808,Small molecule,CASPOFUNGIN,CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O -2010.0,CHEMBL501122,Small molecule,CEFTAROLINE FOSAMIL,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(NP(=O)(O)O)n1 -1998.0,CHEMBL1660,Small molecule,RIFAPENTINE,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C -2020.0,CHEMBL1661,Small molecule,LACTITOL,OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO -2017.0,CHEMBL498847,Small molecule,SECNIDAZOLE,Cc1ncc([N+](=O)[O-])n1CC(C)O -2001.0,CHEMBL1663,Small molecule,PERFLUTREN,FC(F)(F)C(F)(F)C(F)(F)F -2013.0,CHEMBL523299,Small molecule,UMECLIDINIUM BROMIDE,OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2.[Br-] -2015.0,CHEMBL483254,Small molecule,PANOBINOSTAT,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1 -2003.0,CHEMBL1664,Small molecule,FOSAMPRENAVIR,CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 -2005.0,CHEMBL457547,Small molecule,MICAFUNGIN,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1 -1956.0,CHEMBL1668,Small molecule,RESCINNAMINE,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC -1982.0,CHEMBL459265,Small molecule,HEXAMETHYL PARAROSANILINE,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 -1970.0,CHEMBL1670,Small molecule,MITOTANE,Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1 -1967.0,CHEMBL1671,Small molecule,PROPRANOLOL HYDROCHLORIDE,CC(C)NCC(O)COc1cccc2ccccc12.Cl -2001.0,CHEMBL454446,Small molecule,CEFDITOREN PIVOXIL,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 -2007.0,CHEMBL1676,Small molecule,FLUTICASONE FUROATE,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF -1993.0,CHEMBL1677,Small molecule,TACRINE HYDROCHLORIDE,Cl.Nc1c2c(nc3ccccc13)CCCC2 -1996.0,CHEMBL1678,Small molecule,DONEPEZIL HYDROCHLORIDE,COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl -1982.0,CHEMBL507674,Small molecule,CEFOPERAZONE,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O -1952.0,CHEMBL1679,Small molecule,LEUCOVORIN,Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O -1984.0,CHEMBL1681,Small molecule,IODOHIPPURATE,O=C(O)CNC(=O)c1ccccc1I -1982.0,CHEMBL1683,Small molecule,HYDROCORTISONE BUTYRATE,CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C -2018.0,CHEMBL502182,Small molecule,ELAGOLIX SODIUM,COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)[O-])c3ccccc3)c2=O)c1F.[Na+] -1959.0,CHEMBL1684,Small molecule,BENDROFLUMETHIAZIDE,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O -1989.0,CHEMBL1685,Small molecule,DEZOCINE,C[C@@]12CCCCC[C@@H](Cc3ccc(O)cc31)[C@@H]2N -2021.0,CHEMBL515408,Small molecule,MARIBAVIR,CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O -2016.0,CHEMBL484785,Small molecule,CRISABOROLE,N#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1 -2014.0,CHEMBL502835,Small molecule,NINTEDANIB,COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1 -1985.0,CHEMBL1689,Small molecule,TOLAZOLINE HYDROCHLORIDE,Cl.c1ccc(CC2=NCCN2)cc1 -1955.0,CHEMBL1690,Small molecule,HYDROXYCHLOROQUINE SULFATE,CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=S(=O)(O)O -1989.0,CHEMBL535650,Small molecule,MEFLOQUINE HYDROCHLORIDE,Cl.OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1 -1985.0,CHEMBL1691,Small molecule,BETAXOLOL HYDROCHLORIDE,CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1.Cl -1953.0,CHEMBL542541,Small molecule,HYDRALAZINE HYDROCHLORIDE,Cl.NNc1nncc2ccccc12 -2010.0,CHEMBL544665,Small molecule,FINGOLIMOD HYDROCHLORIDE,CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1.Cl -1959.0,CHEMBL1692,Small molecule,IMIPRAMINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2CCc2ccccc21.Cl -1959.0,CHEMBL1693,Small molecule,DIETHYLPROPION HYDROCHLORIDE,CCN(CC)C(C)C(=O)c1ccccc1.Cl -1991.0,CHEMBL1694,Small molecule,BENAZEPRIL HYDROCHLORIDE,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O.Cl -1997.0,CHEMBL1695,Small molecule,TIAGABINE HYDROCHLORIDE,Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C.Cl -1964.0,CHEMBL1696,Small molecule,DESIPRAMINE HYDROCHLORIDE,CNCCCN1c2ccccc2CCc2ccccc21.Cl -1982.0,CHEMBL1697,Small molecule,DILTIAZEM HYDROCHLORIDE,COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.Cl -1985.0,CHEMBL1698,Small molecule,BUPROPION HYDROCHLORIDE,CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.Cl -2003.0,CHEMBL1699,Small molecule,MEMANTINE HYDROCHLORIDE,CC12CC3CC(C)(C1)CC(N)(C3)C2.Cl -1992.0,CHEMBL1700,Small molecule,SOTALOL HYDROCHLORIDE,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1.Cl -1942.0,CHEMBL1701,Small molecule,MEPERIDINE HYDROCHLORIDE,CCOC(=O)C1(c2ccccc2)CCN(C)CC1.Cl -2002.0,CHEMBL1702,Small molecule,ATOMOXETINE HYDROCHLORIDE,CNCC[C@@H](Oc1ccccc1C)c1ccccc1.Cl -1995.0,CHEMBL1703,Small molecule,METFORMIN HYDROCHLORIDE,CN(C)C(=N)NC(=N)N.Cl -1974.0,CHEMBL1705,Small molecule,CLONIDINE HYDROCHLORIDE,Cl.Clc1cccc(Cl)c1NC1=NCCN1 -1971.0,CHEMBL1706,Small molecule,NAPHAZOLINE HYDROCHLORIDE,Cl.c1ccc2c(CC3=NCCN3)cccc2c1 -1976.0,CHEMBL1707,Small molecule,LOPERAMIDE HYDROCHLORIDE,CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1.Cl -1992.0,CHEMBL1708,Small molecule,PAROXETINE HYDROCHLORIDE,Cl.Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1 -1991.0,CHEMBL1709,Small molecule,SERTRALINE HYDROCHLORIDE,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl -1993.0,CHEMBL535396,Small molecule,RIMANTADINE HYDROCHLORIDE,CC(N)C12CC3CC(CC(C3)C1)C2.Cl -1956.0,CHEMBL1711,Small molecule,ISOPROTERENOL HYDROCHLORIDE,CC(C)NCC(O)c1ccc(O)c(O)c1.Cl -1957.0,CHEMBL1713,Small molecule,CHLORPROMAZINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.Cl -1970.0,CHEMBL1714,Small molecule,KETAMINE HYDROCHLORIDE,CNC1(c2ccccc2Cl)CCCCC1=O.Cl -1999.0,CHEMBL1715,Small molecule,PIOGLITAZONE HYDROCHLORIDE,CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.Cl -1961.0,CHEMBL1716,Small molecule,CYPROHEPTADINE HYDROCHLORIDE,CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1.Cl -1991.0,CHEMBL1717,Small molecule,TICLOPIDINE HYDROCHLORIDE,Cl.Clc1ccccc1CN1CCc2sccc2C1 -1971.0,CHEMBL1718,Small molecule,NALOXONE HYDROCHLORIDE,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.Cl -1986.0,CHEMBL539770,Small molecule,TERODILINE HYDROCHLORIDE,CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C.Cl -1996.0,CHEMBL1719,Small molecule,OLOPATADINE HYDROCHLORIDE,CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21.Cl -2003.0,CHEMBL1720,Small molecule,PALONOSETRON HYDROCHLORIDE,Cl.O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2 -1955.0,CHEMBL1722,Small molecule,METHYLPHENIDATE HYDROCHLORIDE,COC(=O)C(c1ccccc1)C1CCCCN1.Cl -2003.0,CHEMBL1723,Small molecule,ALFUZOSIN HYDROCHLORIDE,COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC.Cl -1956.0,CHEMBL1724,Small molecule,MEPENZOLATE BROMIDE,C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-] -1995.0,CHEMBL1725,Small molecule,IOPROMIDE,COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I -1995.0,CHEMBL1726,Small molecule,NISOLDIPINE,COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-] -1971.0,CHEMBL1727,Small molecule,CEPHALEXIN,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1 -1992.0,CHEMBL1728,Small molecule,LOMEFLOXACIN HYDROCHLORIDE,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21.Cl -1993.0,CHEMBL1729,Small molecule,CISAPRIDE,COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC -1981.0,CHEMBL1730,Small molecule,CEFOTAXIME,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 -1981.0,CHEMBL1731,Small molecule,MEZLOCILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O -1946.0,CHEMBL1732,Small molecule,DIHYDROERGOTAMINE,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 -1969.0,CHEMBL564085,Small molecule,TROLEANDOMYCIN,CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O -1994.0,CHEMBL553025,Small molecule,VINORELBINE,CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2 -2010.0,CHEMBL539697,Small molecule,DABIGATRAN ETEXILATE,CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 -2004.0,CHEMBL1734,Small molecule,SOLIFENACIN,O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1 -2012.0,CHEMBL551466,Small molecule,ACLIDINIUM BROMIDE,O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-] -1996.0,CHEMBL1735,Small molecule,INDINAVIR SULFATE,CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O=S(=O)(O)O -2016.0,CHEMBL550495,Small molecule,METHYLENE BLUE,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.O.O.O.[Cl-] -1994.0,CHEMBL538943,Small molecule,VINORELBINE TARTRATE,CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O -1998.0,CHEMBL1737,Small molecule,SILDENAFIL CITRATE,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.O=C(O)CC(O)(CC(=O)O)C(=O)O -2005.0,CHEMBL550348,Small molecule,DEFERASIROX,O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1 -1995.0,CHEMBL1738,Small molecule,DEXRAZOXANE,C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1 -1982.0,CHEMBL1739,Small molecule,METOCURINE IODIDE,COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3.[I-].[I-] -1991.0,CHEMBL1741,Small molecule,CLARITHROMYCIN,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O -2009.0,CHEMBL566534,Small molecule,ARTEMETHER,CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3 -2016.0,CHEMBL566315,Small molecule,OBETICHOLIC ACID,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12 -2014.0,CHEMBL566752,Small molecule,FLORBETABEN F18,CNc1ccc(/C=C/c2ccc(OCCOCCOCC[18F])cc2)cc1 -1996.0,CHEMBL1746,Small molecule,SODIUM PHENYLBUTYRATE,O=C([O-])CCCc1ccccc1.[Na+] -2013.0,CHEMBL579205,Small molecule,FLUTEMETAMOL,CNc1ccc(-c2nc3ccc(O)cc3s2)cc1F -1975.0,CHEMBL1747,Small molecule,TOBRAMYCIN,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O -1979.0,CHEMBL569713,Small molecule,SCOPOLAMINE,CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12 -2020.0,CHEMBL571546,Small molecule,TIRBANIBULIN,O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1 -1982.0,CHEMBL1749,Small molecule,EDETATE DISODIUM,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O.[Na+].[Na+] -2004.0,CHEMBL1750,Small molecule,CLOFARABINE,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F -1975.0,CHEMBL1751,Small molecule,DIGOXIN,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O -1951.0,CHEMBL1752,Small molecule,DYPHYLLINE,Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O -1970.0,CHEMBL1753,Small molecule,CLINDAMYCIN,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1 -1965.0,CHEMBL1754,Small molecule,DOXAPRAM,CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O -2005.0,CHEMBL1755,Small molecule,CONIVAPTAN,Cc1nc2c([nH]1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)CC2 -1981.0,CHEMBL1756,Small molecule,ESTRAMUSTINE PHOSPHATE,C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O -1996.0,CHEMBL1757,Small molecule,FOSFOMYCIN,C[C@@H]1O[C@@H]1P(=O)(O)O -1974.0,CHEMBL1760,Small molecule,TERBUTALINE,CC(C)(C)NCC(O)c1cc(O)cc(O)c1 -1955.0,CHEMBL1761,Small molecule,PROCYCLIDINE HYDROCHLORIDE,Cl.OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1 -1984.0,CHEMBL1762,Small molecule,TOCAINIDE,Cc1cccc(C)c1NC(=O)C(C)N -1959.0,CHEMBL1763,Small molecule,HYDROFLUMETHIAZIDE,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O -1982.0,CHEMBL1764,Small molecule,LEVOMEPROMAZINE,COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2 -1977.0,CHEMBL1766,Small molecule,DESOXIMETASONE,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO -1948.0,CHEMBL1768,Small molecule,BETHANECHOL CHLORIDE,CC(C[N+](C)(C)C)OC(N)=O.[Cl-] -1982.0,CHEMBL1769,Small molecule,PROPOXYCAINE HYDROCHLORIDE,CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC.Cl -1990.0,CHEMBL1770,Small molecule,LEVAMISOLE HYDROCHLORIDE,Cl.c1ccc([C@H]2CN3CCSC3=N2)cc1 -2006.0,CHEMBL591665,Small molecule,SODIUM ASCORBATE,O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O.[Na+] -1997.0,CHEMBL1771,Small molecule,CLOPIDOGREL,COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1 -1998.0,CHEMBL1773,Small molecule,CAPECITABINE,CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F -2020.0,CHEMBL589586,Small molecule,MONOMETHYL FUMARATE,COC(=O)/C=C/C(=O)O -2011.0,CHEMBL601719,Small molecule,CRIZOTINIB,C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl -2014.0,CHEMBL605846,Small molecule,OLODATEROL,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 -1965.0,CHEMBL607710,Small molecule,CHLORPHENESIN CARBAMATE,NC(=O)OCC(O)COc1ccc(Cl)cc1 -1982.0,CHEMBL606260,Small molecule,CARBENICILLIN DISODIUM,CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+].[Na+] -2017.0,CHEMBL608533,Small molecule,MIDOSTAURIN,CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 -2016.0,CHEMBL607400,Small molecule,BRIVARACETAM,CCC[C@@H]1CC(=O)N([C@@H](CC)C(N)=O)C1 -1985.0,CHEMBL43708,Small molecule,IMIPENEM,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12.O -2004.0,CHEMBL1079742,Small molecule,ERLOTINIB HYDROCHLORIDE,C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.Cl -1962.0,CHEMBL1079604,Small molecule,METAXALONE,Cc1cc(C)cc(OCC2CNC(=O)O2)c1 -1994.0,CHEMBL1086863,Small molecule,FLUDEOXYGLUCOSE,OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@@H]1O -1996.0,CHEMBL1077896,Small molecule,ROPIVACAINE,CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C -1984.0,CHEMBL1089221,Small molecule,BENDAZAC,O=C(O)COc1nn(Cc2ccccc2)c2ccccc12 -2020.0,CHEMBL1089318,Small molecule,OPICAPONE,Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1 -2004.0,CHEMBL1089641,Small molecule,TRYPAN BLUE,Cc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O -1994.0,CHEMBL1092067,Small molecule,FLUDEOXYGLUCOSE F 18,OC[C@H]1O[C@H](O)[C@H]([18F])[C@@H](O)[C@@H]1O -2022.0,CHEMBL1091250,Small molecule,INDIGOTINDISULFONATE,O=C1/C(=C2\Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21 -2004.0,CHEMBL1096562,Small molecule,METHYL AMINOLEVULINATE,COC(=O)CCC(=O)CN -1991.0,CHEMBL1096882,Small molecule,FLUDARABINE PHOSPHATE,Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O -1986.0,CHEMBL1094966,Small molecule,PIRBUTEROL,CC(C)(C)NCC(O)c1ccc(O)c(CO)n1 -1998.0,CHEMBL1096885,Small molecule,VALRUBICIN,CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O -2017.0,CHEMBL1094636,Small molecule,NIRAPARIB,NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12 -1986.0,CHEMBL1095292,Small molecule,BRETYLIUM TOSYLATE,CC[N+](C)(C)Cc1ccccc1Br.Cc1ccc(S(=O)(=O)[O-])cc1 -1987.0,CHEMBL1095930,Small molecule,CEFUROXIME AXETIL,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)c1ccco1 -1988.0,CHEMBL1098319,Small molecule,MESNA,O=S(=O)(O)CCS -2011.0,CHEMBL1095777,Small molecule,INDACATEROL,CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2 -2015.0,CHEMBL1097279,Small molecule,CANGRELOR TETRASODIUM,CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+] -2002.0,CHEMBL1095097,Small molecule,EPLERENONE,COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13 -2011.0,CHEMBL1098659,Small molecule,WATER,O -2021.0,CHEMBL1096146,Small molecule,PONESIMOD,CCC/N=C1\S/C(=C\c2ccc(OC[C@H](O)CO)c(Cl)c2)C(=O)N1c1ccccc1C -2014.0,CHEMBL1083659,Small molecule,SUVOREXANT,Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1 -1997.0,CHEMBL1083385,Small molecule,CLOPIDOGREL BISULFATE,COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1.O=S(=O)(O)O -1985.0,CHEMBL1083993,Small molecule,AMIODARONE HYDROCHLORIDE,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl -2019.0,CHEMBL1086440,Small molecule,TRICLABENDAZOLE,CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1 -2012.0,CHEMBL1082407,Small molecule,ENZALUTAMIDE,CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F -1994.0,CHEMBL1082607,Small molecule,SALMETEROL XINAFOATE,O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O -2013.0,CHEMBL1084172,Small molecule,VILANTEROL TRIFENATATE,O=C(O)C(c1ccccc1)(c1ccccc1)c1ccccc1.OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O -1985.0,CHEMBL1159650,Small molecule,CLOBETASOL PROPIONATE,CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C -2007.0,CHEMBL1160819,Small molecule,"AMMONIA SOLUTION, STRONG",N -2011.0,CHEMBL1161681,Small molecule,NITROUS ACID,O=NO -2009.0,CHEMBL1164729,Small molecule,FEBUXOSTAT,Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O -2012.0,CHEMBL1171837,Small molecule,PONATINIB,Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12 -2013.0,CHEMBL1173655,Small molecule,AFATINIB,CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 -2016.0,CHEMBL1173055,Small molecule,RUCAPARIB,CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1 -1955.0,CHEMBL1179047,Small molecule,CHLOROPROCAINE,CCN(CC)CCOC(=O)c1ccc(N)cc1Cl -1953.0,CHEMBL1180725,Small molecule,PROPANTHELINE,CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C -1992.0,CHEMBL1182833,Small molecule,MIVACURIUM,COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2 -2015.0,CHEMBL1183349,Small molecule,ISAVUCONAZONIUM,CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1 -2008.0,CHEMBL1186579,Small molecule,METHYLNALTREXONE,C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5 -1962.0,CHEMBL1186610,Small molecule,ANISOTROPINE,CCCC(CCC)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C -2013.0,CHEMBL1187833,Small molecule,UMECLIDINIUM,OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2 -1996.0,CHEMBL1189432,Small molecule,OLOPATADINE,CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21 -2003.0,CHEMBL1189679,Small molecule,PALONOSETRON,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2 -2012.0,CHEMBL1194325,Small molecule,ACLIDINIUM,O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1 -1959.0,CHEMBL1194666,Small molecule,DIETHYLPROPION,CCN(CC)C(C)C(=O)c1ccccc1 -2013.0,CHEMBL1198857,Small molecule,VILANTEROL,OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O -1986.0,CHEMBL1199080,Small molecule,BRETYLIUM,CC[N+](C)(C)Cc1ccccc1Br -2008.0,CHEMBL1199324,Small molecule,FOSAPREPITANT,C[C@@H](O[C@H]1OCCN(Cc2nn(P(=O)(O)O)c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 -1982.0,CHEMBL1200321,Small molecule,SULFISOXAZOLE DIOLAMINE,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C.OCCNCCO -2002.0,CHEMBL1200322,Small molecule,ESCITALOPRAM OXALATE,CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.O=C(O)C(=O)O -1984.0,CHEMBL1200323,Small molecule,LABETALOL HYDROCHLORIDE,CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1.Cl -1988.0,CHEMBL1200326,Small molecule,NICARDIPINE HYDROCHLORIDE,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1.Cl -2004.0,CHEMBL1200328,Small molecule,DULOXETINE HYDROCHLORIDE,CNCC[C@H](Oc1cccc2ccccc12)c1cccs1.Cl -1996.0,CHEMBL1200329,Small molecule,TIZANIDINE HYDROCHLORIDE,Cl.Clc1ccc2nsnc2c1NC1=NCCN1 -1984.0,CHEMBL1200330,Small molecule,PILOCARPINE HYDROCHLORIDE,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.Cl -1996.0,CHEMBL1200331,Small molecule,FOSFOMYCIN TROMETHAMINE,C[C@@H]1O[C@@H]1P(=O)(O)O.NC(CO)(CO)CO -1967.0,CHEMBL1200332,Small molecule,PROTRIPTYLINE HYDROCHLORIDE,CNCCCC1c2ccccc2C=Cc2ccccc21.Cl -1990.0,CHEMBL1200334,Small molecule,MORICIZINE HYDROCHLORIDE,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2.Cl -1953.0,CHEMBL1200335,Small molecule,TESTOSTERONE ENANTHATE,CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C -1989.0,CHEMBL1200338,Small molecule,PINACIDIL,CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C.O -1952.0,CHEMBL1200339,Small molecule,PHENYLEPHRINE HYDROCHLORIDE,CNC[C@H](O)c1cccc(O)c1.Cl -1999.0,CHEMBL1200340,Small molecule,OSELTAMIVIR PHOSPHATE,CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1.O=P(O)(O)O -1989.0,CHEMBL1200341,Small molecule,INDECAINIDE HYDROCHLORIDE,CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21.Cl -1982.0,CHEMBL1200342,Small molecule,PARAMETHASONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C -1993.0,CHEMBL1200343,Small molecule,PERINDOPRIL ERBUMINE,CC(C)(C)N.CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC -1957.0,CHEMBL1200347,Small molecule,ISOPROPAMIDE IODIDE,CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C.[I-] -1985.0,CHEMBL1200348,Small molecule,SULCONAZOLE NITRATE,Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O -1941.0,CHEMBL1200351,Small molecule,SULFADIAZINE SODIUM,Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1.[Na+] -1946.0,CHEMBL1200354,Small molecule,SODIUM TETRADECYL SULFATE,CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-].[Na+] -1979.0,CHEMBL1200356,Small molecule,CYCLACILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(=O)O -1982.0,CHEMBL1200357,Small molecule,MOXALACTAM DISODIUM,CO[C@@]1(NC(=O)C(C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21.[Na+].[Na+] -1987.0,CHEMBL1200358,Small molecule,SODIUM PHENYLACETATE,O=C([O-])Cc1ccccc1.[Na+] -1966.0,CHEMBL1200359,Small molecule,SULFAMETER,COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1 -1987.0,CHEMBL1200360,Small molecule,IOFETAMINE HYDROCHLORIDE I 123,CC(C)NC(C)Cc1ccc([123I])cc1.Cl -1987.0,CHEMBL1200366,Small molecule,CEPHALEXIN HYDROCHLORIDE,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1.Cl.O -1960.0,CHEMBL1200367,Small molecule,ECHOTHIOPHATE IODIDE,CCOP(=O)(OCC)SCC[N+](C)(C)C.[I-] -1983.0,CHEMBL1200368,Small molecule,BENTIROMIDE,O=C(O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1 -1984.0,CHEMBL1200370,Small molecule,BENZOYL PEROXIDE,O=C(OOC(=O)c1ccccc1)c1ccccc1 -1999.0,CHEMBL1200374,Small molecule,EXEMESTANE,C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12 -1953.0,CHEMBL1200375,Small molecule,EDETATE CALCIUM DISODIUM,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+].[Na+] -1982.0,CHEMBL1200376,Small molecule,BETAMETHASONE BENZOATE,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccccc1)C(=O)CO -1996.0,CHEMBL1200377,Small molecule,AMPHETAMINE ASPARTATE,CC(N)Cc1ccccc1.NC(CC(=O)O)C(=O)O -1987.0,CHEMBL1200379,Small molecule,APRACLONIDINE HYDROCHLORIDE,Cl.Nc1cc(Cl)c(N=C2NCCN2)c(Cl)c1 -1982.0,CHEMBL1200380,Small molecule,ACYCLOVIR SODIUM,Nc1nc([O-])c2ncn(COCCO)c2n1.[Na+] -1990.0,CHEMBL1200382,Small molecule,BEPRIDIL HYDROCHLORIDE,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1.Cl.O -1954.0,CHEMBL1200383,Small molecule,BENZTROPINE MESYLATE,CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2.CS(=O)(=O)O -1975.0,CHEMBL1200384,Small molecule,BETAMETHASONE DIPROPIONATE,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C -1997.0,CHEMBL1200385,Small molecule,ARBUTAMINE HYDROCHLORIDE,Cl.Oc1ccc(CCCCNC[C@H](O)c2ccc(O)c(O)c2)cc1 -1991.0,CHEMBL1200386,Small molecule,PREDNICARBATE,CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C -1975.0,CHEMBL1200387,Small molecule,AMPHETAMINE ADIPATE,CC(N)Cc1ccccc1.O=C(O)CCCCC(=O)O -1974.0,CHEMBL1200388,Small molecule,CLOXACILLIN SODIUM,Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+] -1965.0,CHEMBL1200391,Small molecule,TROMETHAMINE,NC(CO)(CO)CO -1948.0,CHEMBL1200392,Small molecule,DOXYLAMINE SUCCINATE,CN(C)CCOC(C)(c1ccccc1)c1ccccn1.O=C(O)CCC(=O)O -1997.0,CHEMBL1200393,Small molecule,GREPAFLOXACIN HYDROCHLORIDE,Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1.Cl -1959.0,CHEMBL1200395,Small molecule,ORPHENADRINE CITRATE,Cc1ccccc1C(OCCN(C)C)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O -1972.0,CHEMBL1200396,Small molecule,BUPIVACAINE HYDROCHLORIDE,CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C.Cl -1996.0,CHEMBL1200397,Small molecule,BUTENAFINE HYDROCHLORIDE,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12.Cl -1985.0,CHEMBL1200398,Small molecule,BUTOCONAZOLE NITRATE,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1.O=[N+]([O-])O -1986.0,CHEMBL1200399,Small molecule,BUSPIRONE HYDROCHLORIDE,Cl.O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1 -1974.0,CHEMBL1200400,Small molecule,AZATHIOPRINE SODIUM,Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[n-]c12.[Na+] -1992.0,CHEMBL1200402,Small molecule,AMLODIPINE BESYLATE,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=S(=O)(O)c1ccccc1 -1984.0,CHEMBL1200405,Small molecule,BITOLTEROL MESYLATE,CS(=O)(=O)O.Cc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1 -1972.0,CHEMBL1200406,Small molecule,DIMENHYDRINATE,CN(C)CCOC(c1ccccc1)c1ccccc1.Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O -1948.0,CHEMBL1200409,Small molecule,LIDOCAINE HYDROCHLORIDE,CCN(CC)CC(=O)Nc1c(C)cccc1C.Cl.O -1969.0,CHEMBL1200410,Small molecule,PROCARBAZINE HYDROCHLORIDE,CNNCc1ccc(C(=O)NC(C)C)cc1.Cl -1997.0,CHEMBL1200411,Small molecule,ROPINIROLE HYDROCHLORIDE,CCCN(CCC)CCc1cccc2c1CC(=O)N2.Cl -1959.0,CHEMBL1200412,Small molecule,NANDROLONE PHENPROPIONATE,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1 -1979.0,CHEMBL1200413,Small molecule,TETRAHYDROZOLINE HYDROCHLORIDE,Cl.c1ccc2c(c1)CCCC2C1=NCCN1 -1978.0,CHEMBL1200418,Small molecule,DOBUTAMINE HYDROCHLORIDE,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1.Cl -1974.0,CHEMBL1200419,Small molecule,MOLINDONE HYDROCHLORIDE,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2.Cl -1985.0,CHEMBL1200420,Small molecule,MIDAZOLAM HYDROCHLORIDE,Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.Cl -2004.0,CHEMBL1200424,Small molecule,PENTETATE ZINC TRISODIUM,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Zn+2] -1982.0,CHEMBL1200425,Small molecule,PARGYLINE HYDROCHLORIDE,C#CCN(C)Cc1ccccc1.Cl -1982.0,CHEMBL1200426,Small molecule,METHIXENE HYDROCHLORIDE,CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1.Cl.O -2003.0,CHEMBL1200430,Small molecule,ESTRADIOL ACETATE,CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 -1962.0,CHEMBL1200432,Small molecule,METHYLDOPATE HYDROCHLORIDE,CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1.Cl -1981.0,CHEMBL1200434,Small molecule,OXTRIPHYLLINE,C[N+](C)(C)CCO.Cn1c(=O)c2[n-]cnc2n(C)c1=O -1964.0,CHEMBL1200436,Small molecule,OXANDROLONE,C[C@]12COC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O -1950.0,CHEMBL1200437,Small molecule,QUINIDINE GLUCONATE,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO -1983.0,CHEMBL1200438,Small molecule,TIOCONAZOLE,Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1 -1984.0,CHEMBL1200439,Small molecule,IODOHIPPURATE SODIUM I 123,O=C([O-])CNC(=O)c1ccccc1[123I].[Na+] -1960.0,CHEMBL1200440,Small molecule,MEPIVACAINE HYDROCHLORIDE,Cc1cccc(C)c1NC(=O)C1CCCCN1C.Cl -1986.0,CHEMBL1200444,Small molecule,PIRBUTEROL ACETATE,CC(=O)O.CC(C)(C)NCC(O)c1ccc(O)c(CO)n1 -1948.0,CHEMBL1200446,Small molecule,TRIPELENNAMINE HYDROCHLORIDE,CN(C)CCN(Cc1ccccc1)c1ccccn1.Cl -1997.0,CHEMBL1200448,Small molecule,TILUDRONATE DISODIUM,O=P([O-])(O)C(Sc1ccc(Cl)cc1)P(=O)([O-])O.[Na+].[Na+] -1959.0,CHEMBL1200449,Small molecule,TRIAMCINOLONE DIACETATE,CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C -2000.0,CHEMBL1200453,Small molecule,DOCOSANOL,CCCCCCCCCCCCCCCCCCCCCCO -2001.0,CHEMBL1200454,Small molecule,VALGANCICLOVIR HYDROCHLORIDE,CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)nc(N)[nH]c21.Cl -1985.0,CHEMBL1200455,Small molecule,IOHEXOL,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I -1985.0,CHEMBL1200458,Small molecule,POTASSIUM CITRATE,O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[K+].[K+].[K+] -1996.0,CHEMBL1200461,Small molecule,MIDODRINE HYDROCHLORIDE,COc1ccc(OC)c(C(O)CNC(=O)CN)c1.Cl -2002.0,CHEMBL1200463,Small molecule,OXAPROZIN POTASSIUM,O=C([O-])CCc1nc(-c2ccccc2)c(-c2ccccc2)o1.[K+] -1953.0,CHEMBL1200464,Small molecule,PROPARACAINE HYDROCHLORIDE,CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N.Cl -1959.0,CHEMBL1200467,Small molecule,HYDROXYZINE PAMOATE,O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 -1982.0,CHEMBL1200468,Small molecule,MALATHION,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC -1956.0,CHEMBL1200469,Small molecule,PROMAZINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2Sc2ccccc21.Cl -2005.0,CHEMBL1200470,Small molecule,ESOMEPRAZOLE SODIUM,COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.[Na+] -1985.0,CHEMBL1200472,Small molecule,QUAZEPAM,Fc1ccccc1C1=NCC(=S)N(CC(F)(F)F)c2ccc(Cl)cc21 -1974.0,CHEMBL1200473,Small molecule,CYCLOPENTOLATE HYDROCHLORIDE,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1.Cl -1960.0,CHEMBL1200474,Small molecule,DEMECLOCYCLINE HYDROCHLORIDE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12.Cl -1996.0,CHEMBL1200475,Small molecule,DAUNORUBICIN CITRATE,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.O=C(O)CC(O)(CC(=O)O)C(=O)O -1996.0,CHEMBL1200477,Small molecule,ALLOPURINOL SODIUM,O=c1[n-]cnc2[nH]ncc12.[Na+] -1982.0,CHEMBL1200478,Small molecule,DYCLONINE HYDROCHLORIDE,CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1.Cl -1950.0,CHEMBL1200479,Small molecule,DICYCLOMINE HYDROCHLORIDE,CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1.Cl -1982.0,CHEMBL1200482,Small molecule,CEFOPERAZONE SODIUM,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O.[Na+] -1982.0,CHEMBL1200483,Small molecule,PHENMETRAZINE HYDROCHLORIDE,CC1NCCOC1c1ccccc1.Cl -2005.0,CHEMBL1200485,Small molecule,SORAFENIB TOSYLATE,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.Cc1ccc(S(=O)(=O)O)cc1 -1967.0,CHEMBL1200487,Small molecule,ETHACRYNATE SODIUM,C=C(CC)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl.[Na+] -2003.0,CHEMBL1200491,Small molecule,EPINASTINE HYDROCHLORIDE,Cl.NC1=NCC2c3ccccc3Cc3ccccc3N12 -1994.0,CHEMBL1200492,Small molecule,NEFAZODONE HYDROCHLORIDE,CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1.Cl -1988.0,CHEMBL1200493,Small molecule,NAFTIFINE HYDROCHLORIDE,CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12.Cl -1986.0,CHEMBL1200494,Small molecule,GUANFACINE HYDROCHLORIDE,Cl.N=C(N)NC(=O)Cc1c(Cl)cccc1Cl -1955.0,CHEMBL1200495,Small molecule,HYDROCORTISONE SODIUM SUCCINATE,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-].[Na+] -1982.0,CHEMBL1200497,Small molecule,CYCLIZINE LACTATE,CC(O)C(=O)O.CN1CCN(C(c2ccccc2)c2ccccc2)CC1 -1997.0,CHEMBL1200498,Small molecule,ALATROFLOXACIN MESYLATE,CS(=O)(=O)O.C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H]1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]21 -1976.0,CHEMBL1200500,Small molecule,BECLOMETHASONE DIPROPIONATE,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C -1978.0,CHEMBL1200503,Small molecule,BROMOCRIPTINE MESYLATE,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)O -1964.0,CHEMBL1200506,Small molecule,ERYTHROMYCIN LACTOBIONATE,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.O=C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO -1985.0,CHEMBL1200508,Small molecule,IOXAGLATE MEGLUMINE,CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO -1964.0,CHEMBL1200510,Small molecule,ERYTHROMYCIN STEARATE,CCCCCCCCCCCCCCCCCC(=O)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O -1959.0,CHEMBL1200514,Small molecule,DEMECARIUM BROMIDE,CN(CCCCCCCCCCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1)C(=O)Oc1cccc([N+](C)(C)C)c1.[Br-].[Br-] -1957.0,CHEMBL1200515,Small molecule,DESERPIDINE,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC -1946.0,CHEMBL1200517,Small molecule,DIHYDROERGOTAMINE MESYLATE,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O -2001.0,CHEMBL1200521,Small molecule,ALMOTRIPTAN MALATE,CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12.O=C(O)CC(O)C(=O)O -1992.0,CHEMBL1200522,Small molecule,AVOBENZONE,COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 -1973.0,CHEMBL1200523,Small molecule,CEFAZOLIN SODIUM,Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1.[Na+] -1983.0,CHEMBL1200527,Small molecule,ATRACURIUM BESYLATE,COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1 -1978.0,CHEMBL1200530,Small molecule,CEFOXITIN SODIUM,CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]21.[Na+] -1986.0,CHEMBL1200531,Small molecule,ALFENTANIL HYDROCHLORIDE,CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1.Cl -1982.0,CHEMBL1200532,Small molecule,METHDILAZINE HYDROCHLORIDE,CN1CCC(CN2c3ccccc3Sc3ccccc32)C1.Cl -1995.0,CHEMBL1200534,Small molecule,MOEXIPRIL HYDROCHLORIDE,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O.Cl -1965.0,CHEMBL1200538,Small molecule,BETAMETHASONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C -2000.0,CHEMBL1200539,Small molecule,CALCIUM CARBONATE,O=C([O-])[O-].[Ca+2] -1956.0,CHEMBL1200541,Small molecule,AMBENONIUM CHLORIDE,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl.[Cl-].[Cl-] -1939.0,CHEMBL1200542,Small molecule,DESOXYCORTICOSTERONE ACETATE,CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C -1982.0,CHEMBL1200543,Small molecule,ANILERIDINE PHOSPHATE,CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1.O=P(O)(O)O -1971.0,CHEMBL1200544,Small molecule,CEPHALEXIN,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1.O -1977.0,CHEMBL1200545,Small molecule,DIFLORASONE DIACETATE,CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C -1999.0,CHEMBL1200549,Small molecule,RAPACURONIUM BROMIDE,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1.[Br-] -1994.0,CHEMBL1200550,Small molecule,ANTAZOLINE PHOSPHATE,O=P(O)(O)O.c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1 -2006.0,CHEMBL1200559,Small molecule,LACTIC ACID,CC(O)C(=O)O -1982.0,CHEMBL1200560,Small molecule,GUANABENZ ACETATE,CC(=O)O.N=C(N)N/N=C/c1c(Cl)cccc1Cl -1990.0,CHEMBL1200561,Small molecule,DOXAZOSIN MESYLATE,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC.CS(=O)(=O)O -1978.0,CHEMBL1200562,Small molecule,HYDROCORTISONE VALERATE,CCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C -1997.0,CHEMBL1200563,Small molecule,CERIVASTATIN SODIUM,COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1.[Na+] -1999.0,CHEMBL1200569,Small molecule,"CAFFEINE, CITRATED",Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=C(O)CC(O)(CC(=O)O)C(=O)O -1982.0,CHEMBL1200572,Small molecule,MAGNESIUM OXIDE,O=[Mg] -1982.0,CHEMBL1200578,Small molecule,THEOPHYLLINE SODIUM GLYCINATE,Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCC(=O)[O-].[Na+] -1982.0,CHEMBL1200580,Small molecule,SULFOXONE SODIUM,O=S([O-])CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)[O-])cc2)cc1.[Na+].[Na+] -1954.0,CHEMBL1200581,Small molecule,DIATRIZOATE SODIUM,CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I.[Na+] -1999.0,CHEMBL1200582,Small molecule,AMINOLEVULINIC ACID HYDROCHLORIDE,Cl.NCC(=O)CCC(=O)O -1955.0,CHEMBL1200584,Small molecule,AMINOSALICYLATE POTASSIUM,Nc1ccc(C(=O)[O-])c(O)c1.[K+] -1972.0,CHEMBL1200585,Small molecule,OXYMETHOLONE,C[C@]12C/C(=C/O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O -1965.0,CHEMBL1200586,Small molecule,PRILOCAINE HYDROCHLORIDE,CCCNC(C)C(=O)Nc1ccccc1C.Cl -1970.0,CHEMBL1200588,Small molecule,CLINDAMYCIN HYDROCHLORIDE,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1.Cl -1988.0,CHEMBL1200589,Small molecule,CEFOTIAM HYDROCHLORIDE,CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1.Cl -1982.0,CHEMBL1200592,Small molecule,DESOXYCORTICOSTERONE PIVALATE,CC(C)(C)C(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C -1982.0,CHEMBL1200595,Small molecule,CHLORPHENTERMINE HYDROCHLORIDE,CC(C)(N)Cc1ccc(Cl)cc1.Cl -1976.0,CHEMBL1200596,Small molecule,CHLOROXINE,Oc1c(Cl)cc(Cl)c2cccnc12 -1976.0,CHEMBL1200597,Small molecule,ETIDOCAINE HYDROCHLORIDE,CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C.Cl -1982.0,CHEMBL1200598,Small molecule,DIETHYLSTILBESTROL DIPHOSPHATE,CC/C(=C(/CC)c1ccc(OP(=O)(O)O)cc1)c1ccc(OP(=O)(O)O)cc1 -1978.0,CHEMBL1200599,Small molecule,DIFENOXIN HYDROCHLORIDE,Cl.N#CC(CCN1CCC(C(=O)O)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1 -1972.0,CHEMBL1200600,Small molecule,FLUOROMETHOLONE,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C -1998.0,CHEMBL1200601,Small molecule,NARATRIPTAN HYDROCHLORIDE,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1.Cl -1960.0,CHEMBL1200604,Small molecule,TROPICAMIDE,CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1 -1985.0,CHEMBL1200606,Small molecule,MEXILETINE HYDROCHLORIDE,Cc1cccc(C)c1OCC(C)N.Cl -2002.0,CHEMBL1200607,Small molecule,PERFLEXANE,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -2003.0,CHEMBL1200609,Small molecule,PAROXETINE MESYLATE,CS(=O)(=O)O.Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1 -1991.0,CHEMBL1200610,Small molecule,LORACARBEF,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1.O -1982.0,CHEMBL1200612,Small molecule,DIBUCAINE HYDROCHLORIDE,CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1.Cl -1976.0,CHEMBL1200613,Small molecule,TOLMETIN SODIUM,Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1.[Na+] -1988.0,CHEMBL1200614,Small molecule,IOVERSOL,O=C(NCC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(CCO)C(=O)CO)c1I -1958.0,CHEMBL1200616,Small molecule,CHLOROTHIAZIDE SODIUM,NS(=O)(=O)c1cc2c(cc1Cl)N=C[N-]S2(=O)=O.[Na+] -1994.0,CHEMBL1200617,Small molecule,RIMEXOLONE,CCC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C -1996.0,CHEMBL1200618,Small molecule,FEXOFENADINE HYDROCHLORIDE,CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.Cl -2003.0,CHEMBL1200621,Small molecule,GEMIFLOXACIN MESYLATE,CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN.CS(=O)(=O)O -1998.0,CHEMBL1200622,Small molecule,PARICALCITOL,C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C -1964.0,CHEMBL1200623,Small molecule,ETHYLESTRENOL,CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C -1966.0,CHEMBL1200624,Small molecule,ETHYNODIOL DIACETATE,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21C -1993.0,CHEMBL1200625,Small molecule,STRONTIUM CHLORIDE SR 89,[89Sr+2].[Cl-].[Cl-] -1964.0,CHEMBL1200628,Small molecule,VANCOMYCIN HYDROCHLORIDE,CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.Cl -1984.0,CHEMBL1200629,Small molecule,VECURONIUM BROMIDE,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1.[Br-] -1986.0,CHEMBL1200630,Small molecule,CYSTEINE HYDROCHLORIDE,Cl.N[C@@H](CS)C(=O)O -1986.0,CHEMBL1200632,Small molecule,CLINDAMYCIN PALMITATE HYDROCHLORIDE,CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC.Cl -1956.0,CHEMBL1200635,Small molecule,HYDROCORTAMATE HYDROCHLORIDE,CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.Cl -1977.0,CHEMBL1200636,Small molecule,CYCLOBENZAPRINE HYDROCHLORIDE,CN(C)CCC=C1c2ccccc2C=Cc2ccccc21.Cl -1963.0,CHEMBL1200638,Small molecule,DEXBROMPHENIRAMINE MALEATE,CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O -1995.0,CHEMBL1200641,Small molecule,CISATRACURIUM BESYLATE,COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1 -1996.0,CHEMBL1200645,Small molecule,ETOPOSIDE PHOSPHATE,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OP(=O)(O)O -1982.0,CHEMBL1200647,Small molecule,CANDICIDIN,CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC(O)C(C(=O)O)C(O)CC(=O)CC(O)CC(O)CC(O)CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(O)CC(=O)c1ccc(N)cc1 -1994.0,CHEMBL1200648,Small molecule,ROCURONIUM BROMIDE,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1.[Br-] -1999.0,CHEMBL1200649,Small molecule,QUINUPRISTIN,CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)[C@H](CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O -1982.0,CHEMBL1200654,Small molecule,BENOXINATE HYDROCHLORIDE,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N.Cl -1978.0,CHEMBL1200656,Small molecule,NATAMYCIN,C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@H]3O[C@@H]3/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)O -1985.0,CHEMBL1200659,Small molecule,ENALAPRIL MALEATE,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O.O=C(O)/C=C\C(=O)O -1974.0,CHEMBL1200660,Small molecule,ISOSORBIDE,O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O -2000.0,CHEMBL1200661,Small molecule,UNOPROSTONE ISOPROPYL,CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](O)C[C@H]1O -1986.0,CHEMBL1200664,Small molecule,POTASSIUM LACTATE,CC(O)C(=O)[O-].[K+] -1960.0,CHEMBL1200665,Small molecule,DIPHENOXYLATE HYDROCHLORIDE,CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1.Cl -1993.0,CHEMBL1200666,Small molecule,CALCIPOTRIENE,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C4CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O -1989.0,CHEMBL1200672,Small molecule,CEFPIRAMIDE SODIUM,Cc1cc(O)c(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)cn1.[Na+] -1982.0,CHEMBL1200673,Small molecule,XENON XE 127,[127Xe] -1997.0,CHEMBL1200675,Small molecule,TOREMIFENE CITRATE,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O -2003.0,CHEMBL1200678,Small molecule,ATAZANAVIR SULFATE,COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C.O=S(=O)(O)O -1986.0,CHEMBL1200679,Small molecule,ZINC CHLORIDE,[Cl-].[Cl-].[Zn+2] -1951.0,CHEMBL1200680,Small molecule,SELENIUM SULFIDE,S=[Se]=S -1998.0,CHEMBL1200681,Small molecule,MONTELUKAST SODIUM,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+] -2002.0,CHEMBL1200682,Small molecule,SODIUM OXYBATE,O=C([O-])CCCO.[Na+] -2001.0,CHEMBL1200686,Small molecule,PIMECROLIMUS,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC -1965.0,CHEMBL1200688,Small molecule,ERYTHROMYCIN ETHYLSUCCINATE,CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C -1999.0,CHEMBL1200689,Small molecule,NITRIC OXIDE,[N]=O -2002.0,CHEMBL1200692,Small molecule,OLMESARTAN MEDOXOMIL,CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 -1995.0,CHEMBL1200694,Small molecule,SEVOFLURANE,FCOC(C(F)(F)F)C(F)(F)F -1958.0,CHEMBL1200695,Small molecule,PHENYLPROPANOLAMINE HYDROCHLORIDE,CC(N)C(O)c1ccccc1.Cl -1974.0,CHEMBL1200696,Small molecule,POTASSIUM PERCHLORATE,[K+].[O-][Cl+3]([O-])([O-])[O-] -1967.0,CHEMBL1200699,Small molecule,DOXYCYCLINE,C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.O -1968.0,CHEMBL1200701,Small molecule,DICLOXACILLIN SODIUM,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+] -1960.0,CHEMBL1200703,Small molecule,CHLORDIAZEPOXIDE HYDROCHLORIDE,CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1.Cl -1969.0,CHEMBL1200705,Small molecule,HYDROXYAMPHETAMINE HYDROBROMIDE,Br.CC(N)Cc1ccc(O)cc1 -1983.0,CHEMBL1200706,Small molecule,ALUMINUM HYDROXIDE,O[Al](O)O -1974.0,CHEMBL1200707,Small molecule,BENZQUINAMIDE HYDROCHLORIDE,CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O.Cl -1949.0,CHEMBL1200709,Small molecule,CROTAMITON,C/C=C/C(=O)N(CC)c1ccccc1C -1989.0,CHEMBL1200710,Small molecule,CLOMIPRAMINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21.Cl -2004.0,CHEMBL1200711,Small molecule,OMEGA-3-ACID ETHYL ESTERS,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC -1960.0,CHEMBL1200714,Small molecule,CHLORMEZANONE,CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1 -1982.0,CHEMBL1200715,Small molecule,HEXYLCAINE HYDROCHLORIDE,CC(CNC1CCCCC1)OC(=O)c1ccccc1.Cl -2000.0,CHEMBL1200718,Small molecule,"MAGNESIA, [MILK OF]",[Mg+2].[OH-].[OH-] -1981.0,CHEMBL1200721,Small molecule,ESTRAMUSTINE PHOSPHATE SODIUM,C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)([O-])[O-].[Na+].[Na+] -1990.0,CHEMBL1200722,Small molecule,PIPECURONIUM BROMIDE,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H](N3CC[N+](C)(C)CC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1.[Br-].[Br-] -1975.0,CHEMBL1200724,Small molecule,PSEUDOEPHEDRINE HYDROCHLORIDE,CN[C@@H](C)[C@@H](O)c1ccccc1.Cl -2003.0,CHEMBL1200725,Small molecule,SERTACONAZOLE NITRATE,Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1.O=[N+]([O-])O -1989.0,CHEMBL1200727,Small molecule,RUBIDIUM CHLORIDE RB 82,[82Rb+].[Cl-] -1939.0,CHEMBL1200728,Small molecule,GUANIDINE HYDROCHLORIDE,Cl.N=C(N)N -1959.0,CHEMBL1200729,Small molecule,CHLORAMPHENICOL SODIUM SUCCINATE,O=C([O-])CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1.[Na+] -1979.0,CHEMBL1200732,Small molecule,AMCINONIDE,CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C -1992.0,CHEMBL1200733,Small molecule,DESFLURANE,FC(F)OC(F)C(F)(F)F -2003.0,CHEMBL1200734,Small molecule,FOSAMPRENAVIR CALCIUM,CC(C)CN(C[C@@H](OP(=O)([O-])[O-])[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1.[Ca+2] -1999.0,CHEMBL1200735,Small molecule,MOXIFLOXACIN HYDROCHLORIDE,COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl -1990.0,CHEMBL1200736,Small molecule,MAGNESIUM CARBONATE,O=C([O-])[O-].[Mg+2] -1990.0,CHEMBL1200737,Small molecule,COLFOSCERIL PALMITATE,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC -1985.0,CHEMBL1200743,Small molecule,IOXAGLATE SODIUM,CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)[O-])c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I.[Na+] -1972.0,CHEMBL1200744,Small molecule,SODIUM FLUORIDE F 18,[18F-].[Na+] -1983.0,CHEMBL1200745,Small molecule,OXPRENOLOL HYDROCHLORIDE,C=CCOc1ccccc1OCC(O)CNC(C)C.Cl -1985.0,CHEMBL1200747,Small molecule,AMMONIUM LACTATE,CC(O)C(=O)O.N -1975.0,CHEMBL1200748,Small molecule,CARBIDOPA,C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O.O -1999.0,CHEMBL1200749,Small molecule,LEVOBUPIVACAINE HYDROCHLORIDE,CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C.Cl -1951.0,CHEMBL1200750,Small molecule,PROMETHAZINE HYDROCHLORIDE,CC(CN1c2ccccc2Sc2ccccc21)N(C)C.Cl -1953.0,CHEMBL1200751,Small molecule,MERCAPTOPURINE,O.S=c1[nH]cnc2nc[nH]c12 -1972.0,CHEMBL1200757,Small molecule,PANCURONIUM BROMIDE,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1.[Br-].[Br-] -1971.0,CHEMBL1200758,Small molecule,AMPICILLIN SODIUM,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+] -1997.0,CHEMBL1200759,Small molecule,ANAGRELIDE HYDROCHLORIDE,Cl.O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1 -2000.0,CHEMBL1200760,Small molecule,BALSALAZIDE DISODIUM,O=C([O-])CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)[O-])c2)cc1.[Na+].[Na+] -1982.0,CHEMBL1200761,Small molecule,CHLOROTRIANISENE,COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 -1965.0,CHEMBL1200762,Small molecule,BETAMETHASONE SODIUM PHOSPHATE,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+] -1986.0,CHEMBL1200764,Small molecule,METHACHOLINE CHLORIDE,CC(=O)OC(C)C[N+](C)(C)C.[Cl-] -1989.0,CHEMBL1200768,Small molecule,CEFTAZIDIME SODIUM,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)[O-].[Na+] -1948.0,CHEMBL1200769,Small molecule,TRIPELENNAMINE CITRATE,CN(C)CCN(Cc1ccccc1)c1ccccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O -1954.0,CHEMBL1200771,Small molecule,TRIDIHEXETHYL CHLORIDE,CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1.[Cl-] -1982.0,CHEMBL1200772,Small molecule,WARFARIN POTASSIUM,CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O.[K+] -1984.0,CHEMBL1200773,Small molecule,TOCAINIDE HYDROCHLORIDE,Cc1cccc(C)c1NC(=O)C(C)N.Cl -1982.0,CHEMBL1200774,Small molecule,FLUPREDNISOLONE,C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO -2004.0,CHEMBL1200776,Small molecule,CINACALCET HYDROCHLORIDE,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12.Cl -1995.0,CHEMBL1200778,Small molecule,DEXRAZOXANE HYDROCHLORIDE,C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1.Cl -1997.0,CHEMBL1200779,Small molecule,TROVAFLOXACIN MESYLATE,CS(=O)(=O)O.N[C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12 -1998.0,CHEMBL1200781,Small molecule,CITALOPRAM HYDROBROMIDE,Br.CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 -1975.0,CHEMBL1200782,Small molecule,DEXTROAMPHETAMINE ADIPATE,C[C@H](N)Cc1ccccc1.O=C(O)CCCCC(=O)O -1953.0,CHEMBL1200787,Small molecule,PHENOXYBENZAMINE HYDROCHLORIDE,CC(COc1ccccc1)N(CCCl)Cc1ccccc1.Cl -1982.0,CHEMBL1200789,Small molecule,TRICLOFOS SODIUM,O=P([O-])(O)OCC(Cl)(Cl)Cl.[Na+] -1982.0,CHEMBL1200790,Small molecule,METHYPRYLON,CCC1(CC)C(=O)NCC(C)C1=O -1986.0,CHEMBL1200791,Small molecule,OXYMETAZOLINE HYDROCHLORIDE,Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1.Cl -1959.0,CHEMBL1200794,Small molecule,OXYMORPHONE HYDROCHLORIDE,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.Cl -1977.0,CHEMBL1200795,Small molecule,CLEMASTINE FUMARATE,CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1.O=C(O)/C=C/C(=O)O -1959.0,CHEMBL1200796,Small molecule,CYCLOPHOSPHAMIDE,O.O=P1(N(CCCl)CCCl)NCCCO1 -1981.0,CHEMBL1200798,Small molecule,TRAZODONE HYDROCHLORIDE,Cl.O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12 -2001.0,CHEMBL1200799,Small molecule,TRAVOPROST,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O -1982.0,CHEMBL1200800,Small molecule,CALCIUM ACETATE,CC(=O)[O-].CC(=O)[O-].[Ca+2] -1982.0,CHEMBL1200802,Small molecule,TALBUTAL,C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O -2004.0,CHEMBL1200803,Small molecule,SOLIFENACIN SUCCINATE,O=C(O)CCC(=O)O.O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1 -1993.0,CHEMBL1200804,Small molecule,DICLOFENAC POTASSIUM,O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[K+] -1996.0,CHEMBL1200805,Small molecule,DILTIAZEM MALATE,COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.O=C(O)CC(O)C(=O)O -1980.0,CHEMBL1200806,Small molecule,NAPROXEN SODIUM,COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1.[Na+] -2001.0,CHEMBL1200807,Small molecule,NORELGESTROMIN,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC -1996.0,CHEMBL1200809,Small molecule,AZELASTINE HYDROCHLORIDE,CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1.Cl -1999.0,CHEMBL1200810,Small molecule,DOXERCALCIFEROL,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O -1984.0,CHEMBL1200813,Small molecule,ACEBUTOLOL HYDROCHLORIDE,CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1.Cl -1990.0,CHEMBL1200814,Small molecule,ACETAZOLAMIDE SODIUM,CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+] -1993.0,CHEMBL1200817,Small molecule,LEVOMETHADYL ACETATE HYDROCHLORIDE,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1.Cl -2000.0,CHEMBL1200819,Small molecule,ARTICAINE HYDROCHLORIDE,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC.Cl -1981.0,CHEMBL1200820,Small molecule,PIPERACILLIN SODIUM,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])c2ccccc2)C(=O)C1=O.[Na+] -1985.0,CHEMBL1200822,Small molecule,FLECAINIDE ACETATE,CC(=O)O.O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F -1947.0,CHEMBL1200825,Small molecule,METHADONE HYDROCHLORIDE,CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1.Cl -1970.0,CHEMBL1200826,Small molecule,LITHIUM CARBONATE,O=C([O-])[O-].[Li+].[Li+] -1982.0,CHEMBL1200828,Small molecule,CYCRIMINE HYDROCHLORIDE,Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CCCC1 -1990.0,CHEMBL1200829,Small molecule,GLUCONOLACTONE,O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O -1994.0,CHEMBL1200831,Small molecule,SPIRAPRIL HYDROCHLORIDE,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2.Cl -1992.0,CHEMBL1200832,Small molecule,TERBINAFINE HYDROCHLORIDE,CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12.Cl -1980.0,CHEMBL1200833,Small molecule,DIPIVEFRIN HYDROCHLORIDE,CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1.Cl -1988.0,CHEMBL1200836,Small molecule,OXICONAZOLE NITRATE,Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O -2000.0,CHEMBL1200837,Small molecule,LEVOBETAXOLOL HYDROCHLORIDE,CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1.Cl -1954.0,CHEMBL1200841,Small molecule,PROCAINE HYDROCHLORIDE,CCN(CC)CCOC(=O)c1ccc(N)cc1.Cl -1946.0,CHEMBL1200843,Small molecule,METHYLERGONOVINE MALEATE,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O -1974.0,CHEMBL1200845,Small molecule,HALCINONIDE,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1 -1975.0,CHEMBL1200848,Small molecule,HYDROXYPROGESTERONE CAPROATE,CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C -1989.0,CHEMBL1200850,Small molecule,GANCICLOVIR SODIUM,Nc1nc([O-])c2ncn(COC(CO)CO)c2n1.[Na+] -1943.0,CHEMBL1200851,Small molecule,HOMATROPINE METHYLBROMIDE,C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2.[Br-] -1958.0,CHEMBL1200852,Small molecule,PENICILLIN V POTASSIUM,CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[K+] -1982.0,CHEMBL1200853,Small molecule,DYDROGESTERONE,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C -1972.0,CHEMBL1200854,Small molecule,FLUPHENAZINE DECANOATE,CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 -1976.0,CHEMBL1200855,Small molecule,TICARCILLIN DISODIUM,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccsc3)C(=O)N2[C@H]1C(=O)[O-].[Na+].[Na+] -1981.0,CHEMBL1200859,Small molecule,ISOSULFAN BLUE,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])cc1.[Na+] -1985.0,CHEMBL1200861,Small molecule,TARTARIC ACID,O=C(O)[C@@H](O)[C@H](O)C(=O)O -1979.0,CHEMBL1200862,Small molecule,METYROSINE,C[C@](N)(Cc1ccc(O)cc1)C(=O)O -1992.0,CHEMBL1200863,Small molecule,MELPHALAN HYDROCHLORIDE,Cl.N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O -1998.0,CHEMBL1200865,Small molecule,LOTEPREDNOL ETABONATE,CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C -1993.0,CHEMBL1200866,Small molecule,PERFLUBRON,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br -1982.0,CHEMBL1200868,Small molecule,PHENYL AMINOSALICYLATE,Nc1ccc(C(=O)Oc2ccccc2)c(O)c1 -1980.0,CHEMBL1200869,Small molecule,METRONIDAZOLE HYDROCHLORIDE,Cc1ncc([N+](=O)[O-])n1CCO.Cl -1978.0,CHEMBL1200870,Small molecule,TIMOLOL MALEATE,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1.O=C(O)/C=C\C(=O)O -1952.0,CHEMBL1200873,Small molecule,PHENTOLAMINE MESYLATE,CS(=O)(=O)O.Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1 -1961.0,CHEMBL1200874,Small molecule,"TOLBUTAMIDE SODIUM, STERILE",CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C)cc1.[Na+] -1970.0,CHEMBL1200875,Small molecule,FLAVOXATE HYDROCHLORIDE,Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O.Cl -1982.0,CHEMBL1200877,Small molecule,FLUMETHASONE PIVALATE,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C -1969.0,CHEMBL1200878,Small molecule,TRIAMCINOLONE HEXACETONIDE,CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C -1954.0,CHEMBL1200879,Small molecule,WARFARIN SODIUM,CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O.[Na+] -1982.0,CHEMBL1200880,Small molecule,DIPHEMANIL METHYLSULFATE,COS(=O)(=O)[O-].C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1 -1971.0,CHEMBL1200881,Small molecule,MINOCYCLINE HYDROCHLORIDE,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O.Cl -2000.0,CHEMBL1200885,Small molecule,ALOSETRON HYDROCHLORIDE,Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O.Cl -1974.0,CHEMBL1200887,Small molecule,TRIMETHOBENZAMIDE HYDROCHLORIDE,COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC.Cl -1950.0,CHEMBL1200890,Small molecule,OXYCODONE HYDROCHLORIDE,COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.Cl -1982.0,CHEMBL1200891,Small molecule,OXYPHENCYCLIMINE HYDROCHLORIDE,CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl -1982.0,CHEMBL1200893,Small molecule,PROTOKYLOL HYDROCHLORIDE,CC(Cc1ccc2c(c1)OCO2)NCC(O)c1ccc(O)c(O)c1.Cl -1961.0,CHEMBL1200895,Small molecule,PHENELZINE SULFATE,NNCCc1ccccc1.O=S(=O)(O)O -1982.0,CHEMBL1200896,Small molecule,DINOPROST TROMETHAMINE,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O.NC(CO)(CO)CO -1969.0,CHEMBL1200899,Small molecule,TYROPANOATE SODIUM,CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)[O-])c1I.[Na+] -1992.0,CHEMBL1200901,Small molecule,HALOFANTRINE HYDROCHLORIDE,CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12.Cl -1950.0,CHEMBL1200903,Small molecule,SECOBARBITAL SODIUM,C=CCC1(C(C)CCC)C(=O)[N-]C(=O)NC1=O.[Na+] -1989.0,CHEMBL1200904,Small molecule,SELEGILINE HYDROCHLORIDE,C#CCN(C)[C@H](C)Cc1ccccc1.Cl -1982.0,CHEMBL1200906,Small molecule,OXYPHENONIUM BROMIDE,CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.[Br-] -1984.0,CHEMBL1200907,Small molecule,TRILOSTANE,C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O -1990.0,CHEMBL1200908,Small molecule,HALOBETASOL PROPIONATE,CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C -1956.0,CHEMBL1200909,Small molecule,PREDNISOLONE TEBUTATE,CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C -1953.0,CHEMBL1200910,Small molecule,SULFISOXAZOLE ACETYL,CC(=O)N(c1onc(C)c1C)S(=O)(=O)c1ccc(N)cc1 -1973.0,CHEMBL1200912,Small molecule,PHENTERMINE HYDROCHLORIDE,CC(C)(N)Cc1ccccc1.Cl -1997.0,CHEMBL1200914,Small molecule,TAMSULOSIN HYDROCHLORIDE,CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1.Cl -1962.0,CHEMBL1200916,Small molecule,THIORIDAZINE HYDROCHLORIDE,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2.Cl -1979.0,CHEMBL1200920,Small molecule,ISOETHARINE HYDROCHLORIDE,CCC(NC(C)C)C(O)c1ccc(O)c(O)c1.Cl -1982.0,CHEMBL1200922,Small molecule,MEBUTAMATE,CCC(C)C(C)(COC(N)=O)COC(N)=O -1981.0,CHEMBL1200927,Small molecule,DEXCHLORPHENIRAMINE MALEATE,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O -1987.0,CHEMBL1200929,Small molecule,ZINC SULFATE,O=S(=O)([O-])[O-].[Zn+2] -1999.0,CHEMBL1200930,Small molecule,RABEPRAZOLE SODIUM,COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[n-]2)c1C.[Na+] -1985.0,CHEMBL1200932,Small molecule,IOPAMIDOL,C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I -1982.0,CHEMBL1200933,Small molecule,HEXAFLUORENIUM BROMIDE,C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21.[Br-].[Br-] -1989.0,CHEMBL1200934,Small molecule,NORGESTIMATE,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC -2004.0,CHEMBL1200935,Small molecule,DARIFENACIN HYDROBROMIDE,Br.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1 -1948.0,CHEMBL1200936,Small molecule,PENICILLIN G PROCAINE,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CCN(CC)CCOC(=O)c1ccc(N)cc1.O -1999.0,CHEMBL1200937,Small molecule,DALFOPRISTIN,CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)c3coc(n3)CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)[C@@H]12 -1979.0,CHEMBL1200940,Small molecule,METOCLOPRAMIDE HYDROCHLORIDE,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC.Cl.O -1986.0,CHEMBL1200944,Small molecule,SULBACTAM SODIUM,CC1(C)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+] -2004.0,CHEMBL1200945,Small molecule,PENTETATE CALCIUM TRISODIUM,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+].[Na+].[Na+] -1983.0,CHEMBL1200946,Small molecule,NANDROLONE DECANOATE,CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C -1989.0,CHEMBL1200947,Small molecule,METIPRANOLOL HYDROCHLORIDE,CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C.Cl -1979.0,CHEMBL1200948,Small molecule,TRIMIPRAMINE MALEATE,CC(CN(C)C)CN1c2ccccc2CCc2ccccc21.O=C(O)/C=C\C(=O)O -1982.0,CHEMBL1200949,Small molecule,BETAZOLE HYDROCHLORIDE,Cl.NCCc1cc[nH]n1 -1982.0,CHEMBL1200950,Small molecule,CLIDINIUM BROMIDE,C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2.[Br-] -1967.0,CHEMBL1200951,Small molecule,FLUPHENAZINE ENANTHATE,CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 -1943.0,CHEMBL1200952,Small molecule,METHAMPHETAMINE HYDROCHLORIDE,CN[C@@H](C)Cc1ccccc1.Cl -1997.0,CHEMBL1200953,Small molecule,HYDROCORTISONE PROBUTATE,CCCC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C -1998.0,CHEMBL1200955,Small molecule,MYCOPHENOLATE MOFETIL HYDROCHLORIDE,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2.Cl -1982.0,CHEMBL1200959,Small molecule,METHDILAZINE,CN1CCC(CN2c3ccccc3Sc3ccccc32)C1 -1957.0,CHEMBL1200961,Small molecule,BROMPHENIRAMINE MALEATE,CN(C)CCC(c1ccc(Br)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O -1996.0,CHEMBL1200962,Small molecule,CEFEPIME HYDROCHLORIDE,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1.Cl.O.[Cl-] -2001.0,CHEMBL1200963,Small molecule,BIMATOPROST,CCNC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O -1961.0,CHEMBL1200964,Small molecule,AMITRIPTYLINE HYDROCHLORIDE,CN(C)CCC=C1c2ccccc2CCc2ccccc21.Cl -1980.0,CHEMBL1200965,Small molecule,BACAMPICILLIN HYDROCHLORIDE,CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C.Cl -1954.0,CHEMBL1200967,Small molecule,BROMODIPHENHYDRAMINE HYDROCHLORIDE,CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1.Cl -1960.0,CHEMBL1200968,Small molecule,HYDROCORTISONE SODIUM PHOSPHATE,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+] -2001.0,CHEMBL1200969,Small molecule,DUTASTERIDE,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12 -1982.0,CHEMBL1200970,Small molecule,ETHOPROPAZINE HYDROCHLORIDE,CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21.Cl -1970.0,CHEMBL1200971,Small molecule,CEPHALOGLYCIN,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1 -1982.0,CHEMBL1200972,Small molecule,CHLOPHEDIANOL HYDROCHLORIDE,CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl.Cl -1979.0,CHEMBL1200973,Small molecule,ESTRADIOL CYPIONATE,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1 -2003.0,CHEMBL1200974,Small molecule,CARBINOXAMINE MALEATE,CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O -1977.0,CHEMBL1200975,Small molecule,CLOCORTOLONE PIVALATE,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C -1990.0,CHEMBL1200976,Small molecule,IDARUBICIN HYDROCHLORIDE,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O.Cl -1987.0,CHEMBL1200977,Small molecule,MILRINONE LACTATE,CC(O)C(=O)O.Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1 -1985.0,CHEMBL1200979,Small molecule,DEXPANTHENOL,CC(C)(CO)[C@@H](O)C(=O)NCCCO -1977.0,CHEMBL1200980,Small molecule,ESTROPIPATE,C1CNCCN1.C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O -1999.0,CHEMBL1200981,Small molecule,EPIRUBICIN HYDROCHLORIDE,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1.Cl -1939.0,CHEMBL1200982,Small molecule,BUTABARBITAL SODIUM,CCC(C)C1(CC)C(=O)[N-]C(=O)NC1=O.[Na+] -2003.0,CHEMBL1200984,Small molecule,AMLODIPINE MALEATE,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=C(O)/C=C\C(=O)O -1986.0,CHEMBL1200986,Small molecule,HALOPERIDOL DECANOATE,CCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1 -1997.0,CHEMBL1200987,Small molecule,EPROSARTAN MESYLATE,CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1.CS(=O)(=O)O -1951.0,CHEMBL1200988,Small molecule,METHANTHELINE BROMIDE,CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21.[Br-] -1982.0,CHEMBL1200989,Small molecule,ALCLOMETASONE DIPROPIONATE,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl -1972.0,CHEMBL1200991,Small molecule,CARBENICILLIN INDANYL SODIUM,CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+] -1982.0,CHEMBL1200993,Small molecule,GALLAMINE TRIETHIODIDE,CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC.[I-].[I-].[I-] -1960.0,CHEMBL1201000,Small molecule,NITROFURANTOIN SODIUM,O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)[N-]1.[Na+] -1949.0,CHEMBL1201001,Small molecule,MECHLORETHAMINE HYDROCHLORIDE,CN(CCCl)CCCl.Cl -1988.0,CHEMBL1201002,Small molecule,CARTEOLOL HYDROCHLORIDE,CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2.Cl -2002.0,CHEMBL1201003,Small molecule,ELETRIPTAN HYDROBROMIDE,Br.CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12 -1984.0,CHEMBL1201005,Small molecule,CEFONICID SODIUM,O=C([O-])C1=C(CSc2nnnn2CS(=O)(=O)[O-])CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12.[Na+].[Na+] -1973.0,CHEMBL1201006,Small molecule,PYRILAMINE MALEATE,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1.O=C(O)/C=C\C(=O)O -1955.0,CHEMBL1201010,Small molecule,FLUDROCORTISONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C -1991.0,CHEMBL1201011,Small molecule,QUINAPRIL HYDROCHLORIDE,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.Cl -1965.0,CHEMBL1201012,Small molecule,FLURANDRENOLIDE,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 -1990.0,CHEMBL1201013,Small molecule,OLSALAZINE SODIUM,O=C([O-])c1cc(/N=N/c2ccc(O)c(C(=O)[O-])c2)ccc1O.[Na+].[Na+] -1973.0,CHEMBL1201014,Small molecule,PREDNISOLONE SODIUM PHOSPHATE,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+] -1976.0,CHEMBL1201015,Small molecule,ALUMINUM ACETATE,CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Al+3] -1992.0,CHEMBL1201016,Small molecule,CEFPODOXIME PROXETIL,COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1 -1979.0,CHEMBL1201018,Small molecule,CEFACLOR,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1.O -1983.0,CHEMBL1201019,Small molecule,CEFTIZOXIME SODIUM,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=CCS[C@H]12)c1csc(N)n1.[Na+] -1977.0,CHEMBL1201020,Small molecule,DISOPYRAMIDE PHOSPHATE,CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C.O=P(O)(O)O -1987.0,CHEMBL1201022,Small molecule,PHENAZOPYRIDINE HYDROCHLORIDE,Cl.Nc1ccc(/N=N/c2ccccc2)c(N)n1 -1957.0,CHEMBL1201023,Small molecule,ORPHENADRINE HYDROCHLORIDE,Cc1ccccc1C(OCCN(C)C)c1ccccc1.Cl -1961.0,CHEMBL1201027,Small molecule,GLYCOPYRROLATE,C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.[Br-] -1998.0,CHEMBL1201032,Small molecule,RIZATRIPTAN BENZOATE,CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12.O=C(O)c1ccccc1 -1962.0,CHEMBL1201033,Small molecule,IPODATE SODIUM,CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)[O-])c1I.[Na+] -1959.0,CHEMBL1201035,Small molecule,BIPERIDEN HYDROCHLORIDE,Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 -1990.0,CHEMBL1201037,Small molecule,EFLORNITHINE HYDROCHLORIDE,Cl.NCCCC(N)(C(=O)O)C(F)F.O -1982.0,CHEMBL1201038,Small molecule,ACRISORCIN,CCCCCCc1ccc(O)cc1O.Nc1c2ccccc2nc2ccccc12 -1960.0,CHEMBL1201039,Small molecule,BENZTHIAZIDE,NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O -1982.0,CHEMBL1201041,Small molecule,AZLOCILLIN SODIUM,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+] -1977.0,CHEMBL1201042,Small molecule,ETIDRONATE DISODIUM,CC(O)(P(=O)([O-])O)P(=O)([O-])O.[Na+].[Na+] -1974.0,CHEMBL1201043,Small molecule,CEPHAPIRIN SODIUM,CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1.[Na+] -1990.0,CHEMBL1201044,Small molecule,DAPIPRAZOLE HYDROCHLORIDE,Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1.Cl -1984.0,CHEMBL1201046,Small molecule,CEFORANIDE,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12 -1982.0,CHEMBL1201047,Small molecule,ANILERIDINE HYDROCHLORIDE,CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1.Cl -1982.0,CHEMBL1201048,Small molecule,DROMOSTANOLONE PROPIONATE,CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@H](C)C[C@]4(C)[C@H]3CC[C@]12C -1982.0,CHEMBL1201049,Small molecule,ECONAZOLE NITRATE,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O -1999.0,CHEMBL1201050,Small molecule,PEMIROLAST POTASSIUM,Cc1cccn2c(=O)c(-c3nnn[n-]3)cnc12.[K+] -1977.0,CHEMBL1201051,Small molecule,CIMETIDINE HYDROCHLORIDE,CN/C(=N\CCSCc1nc[nH]c1C)NC#N.Cl -1970.0,CHEMBL1201052,Small molecule,MESORIDAZINE BESYLATE,CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21.O=S(=O)(O)c1ccccc1 -1973.0,CHEMBL1201054,Small molecule,SELENOMETHIONINE SE 75,C[75Se]CC[C@H](N)C(=O)O -1975.0,CHEMBL1201056,Small molecule,SULFACYTINE,CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O -1985.0,CHEMBL1201057,Small molecule,CILASTATIN SODIUM,CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)[O-].[Na+] -2000.0,CHEMBL1201059,Small molecule,CHLOROGUANIDE HYDROCHLORIDE,CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1.Cl -1976.0,CHEMBL1201060,Small molecule,LOXAPINE HYDROCHLORIDE,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1.Cl -1999.0,CHEMBL1201061,Small molecule,LEVALBUTEROL HYDROCHLORIDE,CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1.Cl -1989.0,CHEMBL1201063,Small molecule,PROPAFENONE HYDROCHLORIDE,CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1.Cl -1986.0,CHEMBL1201064,Small molecule,FLUOROMETHOLONE ACETATE,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C -1982.0,CHEMBL1201065,Small molecule,THIAMYLAL SODIUM,C=CCC1(C(C)CCC)C(=O)[N-]C(=S)NC1=O.[Na+] -1993.0,CHEMBL1201066,Small molecule,VENLAFAXINE HYDROCHLORIDE,COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.Cl -1961.0,CHEMBL1201067,Small molecule,BIPERIDEN LACTATE,CC(O)C(=O)O.OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 -1960.0,CHEMBL1201068,Small molecule,PROPIOMAZINE HYDROCHLORIDE,CCC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2.Cl -1957.0,CHEMBL1201071,Small molecule,TETRACYCLINE PHOSPHATE COMPLEX,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.O=P(O)(O)O -1991.0,CHEMBL1201073,Small molecule,SUCCIMER,O=C(O)[C@@H](S)[C@@H](S)C(=O)O -1995.0,CHEMBL1201075,Small molecule,IOXILAN,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I -1995.0,CHEMBL1201080,Small molecule,TRIMETHOPRIM HYDROCHLORIDE,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.Cl -1959.0,CHEMBL1201081,Small molecule,METHYLPREDNISOLONE SODIUM SUCCINATE,C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCC(=O)[O-])[C@@]2(C)C=CC(=O)C=C12.[Na+] -1987.0,CHEMBL1201082,Small molecule,FLUOXETINE HYDROCHLORIDE,CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.Cl -1976.0,CHEMBL1201083,Small molecule,SODIUM IODIDE I 123,[123I-].[Na+] -1996.0,CHEMBL1201087,Small molecule,CABERGOLINE,C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 -2005.0,CHEMBL1201089,Small molecule,DIPHENHYDRAMINE CITRATE,CN(C)CCOC(c1ccccc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O -2004.0,CHEMBL1201093,Small molecule,METHYL AMINOLEVULINATE HYDROCHLORIDE,COC(=O)CCC(=O)CN.Cl -1985.0,CHEMBL1201098,Small molecule,CEFOTETAN DISODIUM,CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)[O-])S2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21.[Na+].[Na+] -1952.0,CHEMBL1201099,Small molecule,CODEINE PHOSPHATE,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.O.O=P(O)(O)O -1978.0,CHEMBL1201101,Small molecule,TESTOSTERONE CYPIONATE,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1 -1957.0,CHEMBL1201102,Small molecule,TRIFLUPROMAZINE HYDROCHLORIDE,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21.Cl -1982.0,CHEMBL1201103,Small molecule,METHOXAMINE HYDROCHLORIDE,COc1ccc(OC)c(C(O)C(C)N)c1.Cl -1967.0,CHEMBL1201104,Small molecule,METHENAMINE HIPPURATE,C1N2CN3CN1CN(C2)C3.O=C(O)CNC(=O)c1ccccc1 -2005.0,CHEMBL1201108,Small molecule,CONIVAPTAN HYDROCHLORIDE,Cc1nc2c([nH]1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)CC2.Cl -1972.0,CHEMBL1201109,Small molecule,DESONIDE,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 -1995.0,CHEMBL1201110,Small molecule,VALACYCLOVIR HYDROCHLORIDE,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21.Cl -2005.0,CHEMBL1201112,Small molecule,NELARABINE,COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O -1986.0,CHEMBL1201115,Small molecule,ESMOLOL HYDROCHLORIDE,COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1.Cl -1982.0,CHEMBL1201116,Small molecule,HETACILLIN,CC1(C)S[C@@H]2[C@H](N3C(=O)[C@@H](c4ccccc4)NC3(C)C)C(=O)N2[C@H]1C(=O)O -1957.0,CHEMBL1201117,Small molecule,METHOCARBAMOL,COc1ccccc1OCC(O)COC(N)=O -1989.0,CHEMBL1201118,Small molecule,CEFMETAZOLE SODIUM,CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21.[Na+] -1956.0,CHEMBL1201119,Small molecule,LIOTHYRONINE SODIUM,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-].[Na+] -1996.0,CHEMBL1201120,Small molecule,REMIFENTANIL HYDROCHLORIDE,CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1.Cl -1982.0,CHEMBL1201121,Small molecule,HETACILLIN POTASSIUM,CC1(C)S[C@@H]2[C@H](N3C(=O)[C@@H](c4ccccc4)NC3(C)C)C(=O)N2[C@H]1C(=O)[O-].[K+] -1989.0,CHEMBL1201124,Small molecule,KETOROLAC TROMETHAMINE,NC(CO)(CO)CO.O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O -1962.0,CHEMBL1201125,Small molecule,IOTHALAMATE MEGLUMINE,CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO -2006.0,CHEMBL1201127,Small molecule,DARUNAVIR ETHANOLATE,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1.CCO -2006.0,CHEMBL1201129,Small molecule,DECITABINE,Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 -2000.0,CHEMBL1201131,Small molecule,PIPERONYL BUTOXIDE,CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2 -1979.0,CHEMBL1201132,Small molecule,NALBUPHINE HYDROCHLORIDE,Cl.Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314 -2006.0,CHEMBL1201134,Small molecule,LUBIPROSTONE,CCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O1 -1952.0,CHEMBL1201138,Small molecule,LEUCOVORIN CALCIUM,Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O.[Ca+2] -1971.0,CHEMBL1201139,Small molecule,MEGESTROL ACETATE,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C -2006.0,CHEMBL1201141,Small molecule,IBUPROFEN LYSINE,CC(C)Cc1ccc(C(C)C(=O)O)cc1.NCCCC[C@H](N)C(=O)O -2006.0,CHEMBL1201142,Small molecule,RASAGILINE MESYLATE,C#CCN[C@@H]1CCc2ccccc21.CS(=O)(=O)O -1973.0,CHEMBL1201146,Small molecule,NORETHINDRONE ACETATE,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C -2006.0,CHEMBL1201147,Small molecule,OCTOCRYLENE,CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1 -1982.0,CHEMBL1201148,Small molecule,MEPREDNISONE,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO -1984.0,CHEMBL1201149,Small molecule,NALTREXONE HYDROCHLORIDE,Cl.O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 -1992.0,CHEMBL1201150,Small molecule,SUMATRIPTAN SUCCINATE,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1.O=C(O)CCC(=O)O -1961.0,CHEMBL1201151,Small molecule,MESTRANOL,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C -1995.0,CHEMBL1201152,Small molecule,NALMEFENE HYDROCHLORIDE,C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl -1984.0,CHEMBL1201153,Small molecule,ISOETHARINE MESYLATE,CCC(NC(C)C)C(O)c1ccc(O)c(O)c1.CS(=O)(=O)O -1957.0,CHEMBL1201154,Small molecule,PROCHLORPERAZINE EDISYLATE,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.O=S(=O)(O)CCS(=O)(=O)O -1975.0,CHEMBL1201155,Small molecule,LOXAPINE SUCCINATE,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1.O=C(O)CCC(=O)O -1964.0,CHEMBL1201156,Small molecule,NORTRIPTYLINE HYDROCHLORIDE,CNCCC=C1c2ccccc2CCc2ccccc21.Cl -2006.0,CHEMBL1201159,Small molecule,FENTANYL HYDROCHLORIDE,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.Cl -1969.0,CHEMBL1201161,Small molecule,MAFENIDE ACETATE,CC(=O)O.NCc1ccc(S(N)(=O)=O)cc1 -1994.0,CHEMBL1201162,Small molecule,DORZOLAMIDE HYDROCHLORIDE,CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl -1984.0,CHEMBL1201163,Small molecule,SUFENTANIL CITRATE,CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O -1982.0,CHEMBL1201165,Small molecule,QUINESTROL,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C -2006.0,CHEMBL1201167,Small molecule,CARVEDILOL PHOSPHATE,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12.O=P(O)(O)O -1959.0,CHEMBL1201168,Small molecule,ISOCARBOXAZID,Cc1cc(C(=O)NNCc2ccccc2)no1 -1980.0,CHEMBL1201170,Small molecule,LITHIUM CITRATE,O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Li+].[Li+].[Li+] -1976.0,CHEMBL1201171,Small molecule,PRAMOXINE HYDROCHLORIDE,CCCCOc1ccc(OCCCN2CCOCC2)cc1.Cl -1969.0,CHEMBL1201173,Small molecule,MEDRYSONE,CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C -2006.0,CHEMBL1201174,Small molecule,SITAGLIPTIN PHOSPHATE,N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.O.O=P(O)(O)O -1985.0,CHEMBL1201177,Small molecule,LEVOBUNOLOL HYDROCHLORIDE,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O.Cl -2007.0,CHEMBL1201178,Small molecule,LISDEXAMFETAMINE DIMESYLATE,CS(=O)(=O)O.CS(=O)(=O)O.C[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN -2007.0,CHEMBL1201179,Small molecule,LAPATINIB DITOSYLATE,CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.O -2007.0,CHEMBL1201180,Small molecule,DICLOFENAC EPOLAMINE,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl.OCCN1CCCC1 -2007.0,CHEMBL1201182,Small molecule,TEMSIROLIMUS,CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)C(C)(CO)CO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C -2007.0,CHEMBL1201187,Small molecule,MARAVIROC,Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 -2007.0,CHEMBL1201189,Small molecule,AMMONIA N 13,[13NH3] -2007.0,CHEMBL1201190,Small molecule,LEVOCETIRIZINE DIHYDROCHLORIDE,Cl.Cl.O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 -2007.0,CHEMBL1201191,Small molecule,LEVOCETIRIZINE,O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 -2007.0,CHEMBL1201192,Small molecule,ARMODAFINIL,NC(=O)C[S@@+]([O-])C(c1ccccc1)c1ccccc1 -1999.0,CHEMBL1201193,Small molecule,LEVOBUPIVACAINE,CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C -1989.0,CHEMBL1201195,Small molecule,CEFMETAZOLE,CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 -2003.0,CHEMBL1201196,Small molecule,SERTACONAZOLE,Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1 -1997.0,CHEMBL1201197,Small molecule,ALATROFLOXACIN,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H]1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]21 -1999.0,CHEMBL1201198,Small molecule,PEMIROLAST,Cc1cccn2c(=O)c(-c3nnn[nH]3)cnc12 -1943.0,CHEMBL1201201,Small molecule,METHAMPHETAMINE,CN[C@@H](C)Cc1ccccc1 -1954.0,CHEMBL1201203,Small molecule,BENZTROPINE,CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2 -1989.0,CHEMBL1201204,Small molecule,CEFPIRAMIDE,Cc1cc(O)c(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)cn1 -1990.0,CHEMBL1201206,Small molecule,PIPECURONIUM,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H](N3CC[N+](C)(C)CC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1 -1965.0,CHEMBL1201207,Small molecule,BETAMETHASONE PHOSPHORIC ACID,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O -1982.0,CHEMBL1201208,Small molecule,PHENMETRAZINE,CC1NCCOC1c1ccccc1 -1960.0,CHEMBL1201210,Small molecule,PROPIOMAZINE,CCC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2 -1996.0,CHEMBL1201212,Small molecule,MIDODRINE,COc1ccc(OC)c(C(O)CNC(=O)CN)c1 -1979.0,CHEMBL1201213,Small molecule,ISOETHARINE,CCC(NC(C)C)C(O)c1ccc(O)c(O)c1 -1990.0,CHEMBL1201216,Small molecule,DAPIPRAZOLE,Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1 -1982.0,CHEMBL1201217,Small molecule,DYCLONINE,CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1 -1978.0,CHEMBL1201218,Small molecule,CEFAMANDOLE NAFATE,Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](OC=O)c3ccccc3)[C@H]2SC1 -1984.0,CHEMBL1201219,Small molecule,VECURONIUM,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1 -1954.0,CHEMBL1201220,Small molecule,DIATRIZOIC ACID,CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I -2007.0,CHEMBL1201222,Small molecule,LISDEXAMFETAMINE,C[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN -1987.0,CHEMBL1201224,Small molecule,CEFMENOXIME,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 -1982.0,CHEMBL1201227,Small molecule,CYCRIMINE,OC(CCN1CCCCC1)(c1ccccc1)C1CCCC1 -1959.0,CHEMBL1201229,Small molecule,DEMECARIUM,CN(CCCCCCCCCCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1)C(=O)Oc1cccc([N+](C)(C)C)c1 -1973.0,CHEMBL1201231,Small molecule,PREDNISOLONE PHOSPHORIC ACID,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)(O)O -1957.0,CHEMBL1201232,Small molecule,ISOPROPAMIDE,CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C -1962.0,CHEMBL1201233,Small molecule,METHYLDOPATE,CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1 -1951.0,CHEMBL1201234,Small molecule,MEPHENTERMINE,CNC(C)(C)Cc1ccccc1 -1943.0,CHEMBL1201235,Small molecule,METHYLHOMATROPINE,C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2 -1975.0,CHEMBL1201236,Small molecule,CARBIDOPA,C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O -1985.0,CHEMBL1201237,Small molecule,LEVOBUNOLOL,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O -1989.0,CHEMBL1201242,Small molecule,INDECAINIDE,CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21 -1962.0,CHEMBL1201243,Small molecule,IPODATE,CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)O)c1I -1994.0,CHEMBL1201244,Small molecule,ROCURONIUM,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1 -1954.0,CHEMBL1201245,Small molecule,BROMODIPHENHYDRAMINE,CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1 -1995.0,CHEMBL1201248,Small molecule,CISATRACURIUM,COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC -1974.0,CHEMBL1201250,Small molecule,BENZQUINAMIDE,CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O -1997.0,CHEMBL1201251,Small molecule,ARBUTAMINE,Oc1ccc(CCCCNC[C@H](O)c2ccc(O)c(O)c2)cc1 -1974.0,CHEMBL1201256,Small molecule,TRIMETHOBENZAMIDE,COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC -1982.0,CHEMBL1201260,Small molecule,BETHANIDINE,C/N=C(\NC)NCc1ccccc1 -1969.0,CHEMBL1201261,Small molecule,TYROPANOIC ACID,CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I -1980.0,CHEMBL1201262,Small molecule,DIPIVEFRIN,CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1 -1956.0,CHEMBL1201263,Small molecule,HYDROCORTAMATE,CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C -1951.0,CHEMBL1201264,Small molecule,METHANTHELINE,CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21 -1959.0,CHEMBL1201265,Small molecule,METHYLPREDNISOLONE HEMISUCCINATE,C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCC(=O)O)[C@@]2(C)C=CC(=O)C=C12 -1993.0,CHEMBL1201266,Small molecule,LODOXAMIDE,N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1 -1982.0,CHEMBL1201269,Small molecule,CHLORPHENTERMINE,CC(C)(N)Cc1ccc(Cl)cc1 -1967.0,CHEMBL1201270,Small molecule,METHENAMINE,C1N2CN3CN1CN(C2)C3 -1982.0,CHEMBL1201271,Small molecule,BUCLIZINE,CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 -1982.0,CHEMBL1201273,Small molecule,PROTOKYLOL,CC(Cc1ccc2c(c1)OCO2)NCC(O)c1ccc(O)c(O)c1 -2000.0,CHEMBL1201274,Small molecule,LEVOBETAXOLOL,CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1 -1981.0,CHEMBL1201275,Small molecule,ISOSULFAN BLUE,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)O)cc1 -1959.0,CHEMBL1201281,Small molecule,CHLORAMPHENICOL SUCCINIC ACID,O=C(O)CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1 -2004.0,CHEMBL1201284,Small molecule,CINACALCET,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 -1982.0,CHEMBL1201286,Small molecule,OXYPHENONIUM,CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 -1963.0,CHEMBL1201287,Small molecule,DEXBROMPHENIRAMINE,CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1 -1974.0,CHEMBL1201288,Small molecule,DANTROLENE,O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1 -1986.0,CHEMBL1201289,Small molecule,CLINDAMYCIN PALMITATE,CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC -1985.0,CHEMBL1201291,Small molecule,IOXAGLIC ACID,CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I -2004.0,CHEMBL1201293,Small molecule,ACAMPROSATE,CC(=O)NCCCS(=O)(=O)O -1960.0,CHEMBL1201294,Small molecule,DIPHENOXYLATE,CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1 -1984.0,CHEMBL1201295,Small molecule,BITOLTEROL,Cc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1 -1962.0,CHEMBL1201300,Small molecule,IOTHALAMIC ACID,CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I -1959.0,CHEMBL1201302,Small molecule,DEXAMETHASONE PHOSPHORIC ACID,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O -1982.0,CHEMBL1201303,Small molecule,PYRVINIUM,Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1 -1959.0,CHEMBL1201304,Small molecule,INDOCYANINE GREEN,CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21 -1987.0,CHEMBL1201308,Small molecule,IOFETAMINE,CC(C)NC(C)Cc1ccc(I)cc1 -1982.0,CHEMBL1201313,Small molecule,CHLOPHEDIANOL,CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl -2001.0,CHEMBL1201314,Small molecule,VALGANCICLOVIR,CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21 -1982.0,CHEMBL1201317,Small molecule,TRICLOFOS,O=P(O)(O)OCC(Cl)(Cl)Cl -1954.0,CHEMBL1201319,Small molecule,METARAMINOL,C[C@H](N)[C@H](O)c1cccc(O)c1 -2001.0,CHEMBL1201320,Small molecule,ESOMEPRAZOLE,COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1 -1978.0,CHEMBL1201321,Small molecule,DIFENOXIN,N#CC(CCN1CCC(C(=O)O)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1 -1982.0,CHEMBL1201323,Small molecule,BETAZOLE,NCCc1cc[nH]n1 -1982.0,CHEMBL1201325,Small molecule,HEXOCYCLIUM,C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1 -1982.0,CHEMBL1201328,Small molecule,CARPHENAZINE,CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2 -1982.0,CHEMBL1201329,Small molecule,TRIMETHAPHAN,O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1 -1961.0,CHEMBL1201335,Small molecule,GLYCOPYRRONIUM,C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1 -1996.0,CHEMBL1201336,Small molecule,FOSPHENYTOIN,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O -1974.0,CHEMBL1201338,Small molecule,CYCLOPENTOLATE,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 -1982.0,CHEMBL1201340,Small molecule,DIPHEMANIL,C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1 -1960.0,CHEMBL1201341,Small molecule,ECHOTHIOPHATE,CCOP(=O)(OCC)SCC[N+](C)(C)C -1982.0,CHEMBL1201342,Small molecule,METHIXENE,CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1 -1946.0,CHEMBL1201345,Small molecule,TETRADECYL SULFURIC ACID,CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)O -2000.0,CHEMBL1201346,Small molecule,BALSALAZIDE,O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1 -1982.0,CHEMBL1201347,Small molecule,ANILERIDINE,CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1 -1982.0,CHEMBL1201349,Small molecule,HEXAFLUORENIUM,C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21 -1999.0,CHEMBL1201352,Small molecule,RAPACURONIUM,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1 -1981.0,CHEMBL1201353,Small molecule,DEXCHLORPHENIRAMINE,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 -1954.0,CHEMBL1201354,Small molecule,TRIDIHEXETHYL,CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1 -1946.0,CHEMBL1201356,Small molecule,METHYLERGONOVINE,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 -2008.0,CHEMBL1201728,Small molecule,DESVENLAFAXINE SUCCINATE,CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.O=C(O)CCC(=O)O -2009.0,CHEMBL1201729,Small molecule,DRONEDARONE HYDROCHLORIDE,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1.Cl -2007.0,CHEMBL1201731,Small molecule,NEBIVOLOL HYDROCHLORIDE,Cl.OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1 -2009.0,CHEMBL1201733,Small molecule,PAZOPANIB HYDROCHLORIDE,Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O.Cl -2008.0,CHEMBL1201734,Small molecule,BENDAMUSTINE HYDROCHLORIDE,Cl.Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21 -2008.0,CHEMBL1201735,Small molecule,BUPROPION HYDROBROMIDE,Br.CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1 -2007.0,CHEMBL1201740,Small molecule,NILOTINIB HYDROCHLORIDE MONOHYDRATE,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.Cl.O -2009.0,CHEMBL1201743,Small molecule,SAXAGLIPTIN HYDROCHLORIDE,Cl.N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2 -2008.0,CHEMBL1201745,Small molecule,CHOLINE FENOFIBRATE,CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)[O-].C[N+](C)(C)CCO -2009.0,CHEMBL1201746,Small molecule,PRALATREXATE,C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 -2010.0,CHEMBL1201747,Small molecule,ALCAFTADINE,CN1CCC(=C2c3ccccc3CCn3c(C=O)cnc32)CC1 -2010.0,CHEMBL1201748,Small molecule,CABAZITAXEL,CO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C -2008.0,CHEMBL1201749,Small molecule,DIFLUPREDNATE,CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C -2007.0,CHEMBL1201752,Small molecule,IXABEPILONE,C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1 -2009.0,CHEMBL1201753,Small molecule,PITAVASTATIN,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 -2008.0,CHEMBL1201754,Small molecule,RUFINAMIDE,NC(=O)c1cn(Cc2c(F)cccc2F)nn1 -2009.0,CHEMBL1201758,Small molecule,BEPOTASTINE,O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1 -2009.0,CHEMBL1201759,Small molecule,BEPOTASTINE BESYLATE,O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1.O=S(=O)(O)c1ccccc1 -2009.0,CHEMBL1201760,Small molecule,BESIFLOXACIN,N[C@@H]1CCCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 -2009.0,CHEMBL1201761,Small molecule,BESIFLOXACIN HYDROCHLORIDE,Cl.N[C@@H]1CCCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 -2008.0,CHEMBL1201764,Small molecule,FESOTERODINE,CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1 -2008.0,CHEMBL1201765,Small molecule,FESOTERODINE FUMARATE,CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1.O=C(O)/C=C/C(=O)O -2008.0,CHEMBL1201766,Small molecule,FOSPROPOFOL,CC(C)c1cccc(C(C)C)c1OCOP(=O)(O)O -2008.0,CHEMBL1201770,Small molecule,METHYLNALTREXONE BROMIDE,C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.[Br-] -2009.0,CHEMBL1201772,Small molecule,PRASUGREL,CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2 -2009.0,CHEMBL1201773,Small molecule,PRASUGREL HYDROCHLORIDE,CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2.Cl -2007.0,CHEMBL1201774,Small molecule,SAPROPTERIN,C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1 -2007.0,CHEMBL1201775,Small molecule,SAPROPTERIN DIHYDROCHLORIDE,C[C@H](O)[C@H](O)[C@H]1CNc2[nH]c(N)nc(=O)c2N1.Cl.Cl -2008.0,CHEMBL1201776,Small molecule,TAPENTADOL,CC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C -2008.0,CHEMBL1201777,Small molecule,TAPENTADOL HYDROCHLORIDE,CC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C.Cl -2010.0,CHEMBL1201780,Small molecule,CARGLUMIC ACID,NC(=O)N[C@@H](CCC(=O)O)C(=O)O -2008.0,CHEMBL1201782,Small molecule,FOSAPREPITANT DIMEGLUMINE,CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.C[C@@H](O[C@H]1OCCN(Cc2nn(P(=O)(O)O)c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 -2010.0,CHEMBL1201784,Small molecule,HEXAMINOLEVULINATE,CCCCCCOC(=O)CCC(=O)CN -2010.0,CHEMBL1201785,Small molecule,HEXAMINOLEVULINATE HYDROCHLORIDE,CCCCCCOC(=O)CCC(=O)CN.Cl -1982.0,CHEMBL1201786,Small molecule,LAPYRIUM,CCCCCCCCCCCC(=O)OCCNC(=O)C[n+]1ccccc1 -1982.0,CHEMBL1201787,Small molecule,LAPYRIUM CHLORIDE,CCCCCCCCCCCC(=O)OCCNC(=O)C[n+]1ccccc1.[Cl-] -1985.0,CHEMBL1201794,Small molecule,RIBOFLAVIN 5'-PHOSPHATE,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C -2007.0,CHEMBL1201798,Small molecule,SEVELAMER,C=CCN.ClCC1CO1 -2007.0,CHEMBL1201799,Small molecule,SEVELAMER CARBONATE,C=CCN.ClCC1CO1.O=C(O)O -2009.0,CHEMBL1201863,Small molecule,DEXLANSOPRAZOLE,Cc1c(OCC(F)(F)F)ccnc1C[S@@+]([O-])c1nc2ccccc2[nH]1 -2010.0,CHEMBL1201864,Small molecule,DIENOGEST,C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N -2017.0,CHEMBL1201891,Small molecule,DEFLAZACORT,CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C -1990.0,CHEMBL1204165,Small molecule,DILEVALOL HYDROCHLORIDE,C[C@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1.Cl -2018.0,CHEMBL1208155,Small molecule,ELAGOLIX,COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F -1971.0,CHEMBL1208422,Small molecule,ROSE BENGAL FREE ACID,O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12 -1992.0,CHEMBL1208642,Small molecule,THIOSULFURIC ACID,O=S(O)(O)=S -1982.0,CHEMBL1208646,Small molecule,THEOPHYLLINE GLYCINATE,Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCC(=O)O -2013.0,CHEMBL1213165,Small molecule,DOLUTEGRAVIR SODIUM,C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N12.[Na+] -2014.0,CHEMBL1213250,Small molecule,CEFTOLOZANE SULFATE,Cn1c(N)c(NC(=O)NCCN)c[n+]1CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3nsc(N)n3)[C@H]2SC1.O=S(=O)(O)O -1972.0,CHEMBL1213252,Small molecule,CLORAZEPIC ACID,O=C(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O -1957.0,CHEMBL1213351,Small molecule,PROPOXYPHENE,CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C -2012.0,CHEMBL1214124,Small molecule,PERAMPANEL,N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O -2013.0,CHEMBL1229211,Small molecule,DOLUTEGRAVIR,C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12 -2011.0,CHEMBL1229517,Small molecule,VEMURAFENIB,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F -2021.0,CHEMBL1230314,Small molecule,ESTETROL,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2O -2010.0,CHEMBL1231574,Small molecule,LEVOMEFOLIC ACID,CN1c2c([nH]c(N)nc2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 -2010.0,CHEMBL1231723,Small molecule,POLIDOCANOL,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO -2015.0,CHEMBL1234886,Small molecule,OXYGEN,O=O -1982.0,CHEMBL1236802,Small molecule,XENON,[Xe] -2010.0,CHEMBL1237021,Small molecule,LURASIDONE,O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1 -1995.0,CHEMBL1237044,Small molecule,TRAMADOL,COc1cccc(C2(O)CCCCC2CN(C)C)c1 -1970.0,CHEMBL1237054,Small molecule,PLICAMYCIN,CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@@H]2C[C@@H](O)[C@@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@H](O)[C@@H](C)O1 -1984.0,CHEMBL1237055,Small molecule,HYDROMORPHONE HYDROCHLORIDE,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5.Cl -2009.0,CHEMBL1237061,Small molecule,PITAVASTATIN CALCIUM,O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Ca+2] -1995.0,CHEMBL1237065,Small molecule,TRAMADOL HYDROCHLORIDE,COc1cccc(C2(O)CCCCC2CN(C)C)c1.Cl -2005.0,CHEMBL1237070,Small molecule,MICAFUNGIN SODIUM,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)[O-])c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1.[Na+] -1995.0,CHEMBL1237072,Small molecule,DIRITHROMYCIN,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O -1993.0,CHEMBL1237080,Small molecule,GRANISETRON HYDROCHLORIDE,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2.Cl -1956.0,CHEMBL1237082,Small molecule,MECAMYLAMINE HYDROCHLORIDE,CNC1(C)C2CCC(C2)C1(C)C.Cl -1991.0,CHEMBL1237099,Small molecule,DOXACURIUM CHLORIDE,COc1cc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.[Cl-].[Cl-] -1993.0,CHEMBL1237102,Small molecule,LEVOCABASTINE HYDROCHLORIDE,C[C@@H]1CN([C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1.Cl -1957.0,CHEMBL1237104,Small molecule,PROPOXYPHENE HYDROCHLORIDE,CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C.Cl -1979.0,CHEMBL1237105,Small molecule,CARBOPROST TROMETHAMINE,CCCCC[C@](C)(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O.NC(CO)(CO)CO -2002.0,CHEMBL1237119,Small molecule,TREPROSTINIL,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O -1979.0,CHEMBL1237122,Small molecule,CARBOPROST,CCCCC[C@](C)(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O -1991.0,CHEMBL1237123,Small molecule,DOXACURIUM,COc1cc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC -2008.0,CHEMBL1237132,Small molecule,CLEVIDIPINE,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl -1980.0,CHEMBL1237135,Small molecule,MAPROTILINE HYDROCHLORIDE,CNCCCC12CCC(c3ccccc31)c1ccccc12.Cl -2017.0,CHEMBL1241951,Small molecule,LETERMOVIR,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 -1982.0,CHEMBL1254682,Small molecule,LEVALLORPHAN,C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13 -2016.0,CHEMBL1255654,Small molecule,TETRACAINE HYDROCHLORIDE,CCCCNc1ccc(C(=O)OCCN(C)C)cc1.Cl -2011.0,CHEMBL1255800,Small molecule,FIDAXOMICIN,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C -2012.0,CHEMBL1256137,Small molecule,CYSTEAMINE HYDROCHLORIDE,Cl.NCCS -2011.0,CHEMBL1256391,Small molecule,PIRFENIDONE,Cc1ccc(=O)n(-c2ccccc2)c1 -2001.0,CHEMBL1256786,Small molecule,FORMOTEROL,COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1 -1984.0,CHEMBL1256818,Small molecule,DEXTROMETHORPHAN HYDROBROMIDE,Br.COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3.O -1984.0,CHEMBL1256842,Small molecule,NOMIFENSINE MALEATE,CN1Cc2c(N)cccc2C(c2ccccc2)C1.O=C(O)/C=C\C(=O)O -1965.0,CHEMBL1256958,Small molecule,EPINEPHRINE BITARTRATE,CNC[C@H](O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O -1959.0,CHEMBL1257040,Small molecule,TRIFLUOPERAZINE HYDROCHLORIDE,CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl.Cl -2018.0,CHEMBL1257073,Small molecule,TECOVIRIMAT,O=C(NN1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]2C1=O)c1ccc(C(F)(F)F)cc1 -2013.0,CHEMBL1259059,Small molecule,SOFOSBUVIR,CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1 -2015.0,CHEMBL1269025,Small molecule,EDOXABAN,CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1 -2000.0,CHEMBL1276308,Small molecule,MIFEPRISTONE,CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C -2019.0,CHEMBL1287853,Small molecule,FEDRATINIB,Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1 -2021.0,CHEMBL1289494,Small molecule,TIVOZANIB,COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC -2015.0,CHEMBL1289601,Small molecule,LENVATINIB,COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O -2012.0,CHEMBL1289926,Small molecule,AXITINIB,CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1 -1956.0,CHEMBL1314751,Small molecule,PROCHLORPERAZINE MALEATE,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O -1974.0,CHEMBL1315867,Small molecule,TERBUTALINE SULFATE,CC(C)(C)NCC(O)c1cc(O)cc(O)c1.CC(C)(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(O)O -1982.0,CHEMBL1318287,Small molecule,PENTOLINIUM TARTRATE,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1.O=C([O-])[C@H](O)[C@@H](O)C(=O)O.O=C([O-])[C@H](O)[C@@H](O)C(=O)O -1974.0,CHEMBL1334033,Small molecule,PERHEXILINE MALEATE,C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1.O=C(O)/C=C\C(=O)O -1953.0,CHEMBL1354199,Small molecule,METHSCOPOLAMINE BROMIDE,C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-] -1982.0,CHEMBL1357648,Small molecule,AMODIAQUINE HYDROCHLORIDE,CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O.Cl.Cl.O.O -1959.0,CHEMBL1364144,Small molecule,METHYLPREDNISOLONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C -1991.0,CHEMBL1367605,Small molecule,RITODRINE HYDROCHLORIDE,CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1.Cl -1940.0,CHEMBL1370561,Small molecule,AMINOPHYLLINE,Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCCN -1958.0,CHEMBL1374379,Small molecule,BENZONATATE,CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1 -2001.0,CHEMBL1375743,Small molecule,ZIPRASIDONE HYDROCHLORIDE,Cl.O.O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1 -1973.0,CHEMBL1382627,Small molecule,"SULFADIAZINE, SILVER",Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1.[Ag+] -1981.0,CHEMBL1398126,Small molecule,AMILORIDE HYDROCHLORIDE,Cl.N=C(N)NC(=O)c1nc(Cl)c(N)nc1N.O.O -1987.0,CHEMBL1417019,Small molecule,MITOXANTRONE HYDROCHLORIDE,Cl.Cl.O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21 -1950.0,CHEMBL1434513,Small molecule,NOREPINEPHRINE BITARTRATE,NC[C@H](O)c1ccc(O)c(O)c1.O.O=C(O)C(O)C(O)C(=O)O -1982.0,CHEMBL1441059,Small molecule,ALBUTEROL SULFATE,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.O=S(=O)(O)O -1959.0,CHEMBL1448187,Small molecule,FLUPHENAZINE HYDROCHLORIDE,Cl.Cl.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 -1997.0,CHEMBL1452696,Small molecule,FEPRAZONE,CC(C)=CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O -1992.0,CHEMBL1472989,Small molecule,BISOPROLOL FUMARATE,CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.O=C(O)/C=C/C(=O)O -1961.0,CHEMBL1474889,Small molecule,CLOBUTINOL,CC(CN(C)C)C(C)(O)Cc1ccc(Cl)cc1 -2002.0,CHEMBL1516474,Small molecule,TEGASEROD MALEATE,CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12.O=C(O)/C=C\C(=O)O -2016.0,CHEMBL1523964,Small molecule,EPHEDRINE SULFATE,CN[C@@H](C)[C@H](O)c1ccccc1.CN[C@@H](C)[C@H](O)c1ccccc1.O=S(=O)(O)O -1973.0,CHEMBL1530428,Small molecule,DEXAMETHASONE ACETATE,CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C -1997.0,CHEMBL1534525,Small molecule,MIBEFRADIL DIHYDROCHLORIDE,COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C.Cl.Cl -1980.0,CHEMBL1562610,Small molecule,MECLOFENAMATE SODIUM,Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl.O.[Na+] -2003.0,CHEMBL1567328,Small molecule,OMEPRAZOLE MAGNESIUM,COc1ccc2[n-]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[n-]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.[Mg+2] -1973.0,CHEMBL1568057,Small molecule,METAPROTERENOL SULFATE,CC(C)NCC(O)c1cc(O)cc(O)c1.CC(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(O)O -1965.0,CHEMBL1568276,Small molecule,NAFCILLIN SODIUM,CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+] -2022.0,CHEMBL1568698,Small molecule,GANAXOLONE,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C -1962.0,CHEMBL1593906,Small molecule,LEVOPROPOXYPHENE NAPSYLATE,CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C.O=S(=O)(O)c1ccc2ccccc2c1 -1995.0,CHEMBL1607273,Small molecule,CETIRIZINE HYDROCHLORIDE,Cl.Cl.O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 -1964.0,CHEMBL1607480,Small molecule,OXYTETRACYCLINE HYDROCHLORIDE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.Cl -2020.0,CHEMBL1614701,Small molecule,SELUMETINIB,Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21 -2010.0,CHEMBL1615369,Small molecule,DABIGATRAN ETEXILATE MESYLATE,CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.CS(=O)(=O)O -2010.0,CHEMBL1615371,Small molecule,LEVOMEFOLATE CALCIUM,CN1c2c([nH]c(N)nc2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1.[Ca+2] -2010.0,CHEMBL1615372,Small molecule,LURASIDONE HYDROCHLORIDE,Cl.O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1 -2011.0,CHEMBL1615374,Small molecule,VILAZODONE HYDROCHLORIDE,Cl.N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1 -1993.0,CHEMBL1615438,Small molecule,LEVOCABASTINE,C[C@@H]1CN([C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1 -1976.0,CHEMBL1615439,Small molecule,PHENDIMETRAZINE,C[C@H]1[C@H](c2ccccc2)OCCN1C -2018.0,CHEMBL1615779,Small molecule,IOBENGUANE I 131,N=C(N)NCc1cccc([131I])c1 -1986.0,CHEMBL1621597,Small molecule,IPRATROPIUM,CC(C)[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2 -1982.0,CHEMBL1626570,Small molecule,HEXOCYCLIUM METHYLSULFATE,COS(=O)(=O)[O-].C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1 -2020.0,CHEMBL1627367,Small molecule,FLUOROESTRADIOL,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](F)[C@@H]2O -1969.0,CHEMBL1628227,Small molecule,DOXEPIN,CN(C)CCC=C1c2ccccc2COc2ccccc21 -1976.0,CHEMBL1628233,Small molecule,FLUORESCEIN SODIUM,O=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc([O-])ccc12.[Na+].[Na+] -1969.0,CHEMBL1628234,Small molecule,DOXEPIN HYDROCHLORIDE,CN(C)CCC=C1c2ccccc2COc2ccccc21.Cl -1948.0,CHEMBL1628385,Small molecule,PROCAINE BENZYLPENICILLIN,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CCN(CC)CCOC(=O)c1ccc(N)cc1 -2011.0,CHEMBL1628502,Small molecule,GABAPENTIN ENACARBIL,CC(OC(=O)NCC1(CC(=O)O)CCCCC1)OC(=O)C(C)C -2011.0,CHEMBL1628504,Small molecule,RILPIVIRINE HYDROCHLORIDE,Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.Cl -2021.0,CHEMBL1631694,Small molecule,FEXINIDAZOLE,CSc1ccc(OCc2ncc([N+](=O)[O-])n2C)cc1 -1976.0,CHEMBL1644695,Small molecule,SODIUM IODIDE,[I-].[Na+] -2018.0,CHEMBL1650559,Small molecule,PLAZOMICIN,CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNCCO)=CC[C@H]3N)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN)OC[C@]1(C)O -1986.0,CHEMBL1650619,Small molecule,PYRITHIONE,On1ccccc1=S -1982.0,CHEMBL1651906,Small molecule,STREPTOZOCIN,CN(N=O)C(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O -2010.0,CHEMBL1683544,Small molecule,ERIBULIN MESYLATE,C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C.CS(=O)(=O)O -2010.0,CHEMBL1683590,Small molecule,ERIBULIN,C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C -2015.0,CHEMBL1689063,Small molecule,AVIBACTAM,NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O -2018.0,CHEMBL1689772,Small molecule,OMADACYCLINE,CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O -1981.0,CHEMBL1697708,Small molecule,MEZLOCILLIN SODIUM,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+] -2012.0,CHEMBL1697768,Small molecule,SODIUM PICOSULFATE,O=S(=O)([O-])Oc1ccc(C(c2ccc(OS(=O)(=O)[O-])cc2)c2ccccn2)cc1.[Na+].[Na+] -1998.0,CHEMBL1722209,Small molecule,TOLTERODINE TARTRATE,Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1.O=C(O)C(O)C(O)C(=O)O -1961.0,CHEMBL1723241,Small molecule,SULFACETAMIDE SODIUM,CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1.O.[Na+] -2015.0,CHEMBL1738797,Small molecule,ALECTINIB,CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O -1962.0,CHEMBL1738990,Small molecule,LEVOPROPOXYPHENE,CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C -2012.0,CHEMBL1741134,Small molecule,PICOSULFURIC ACID,O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1 -2003.0,CHEMBL1744447,Small molecule,ROSUVASTATIN CALCIUM,CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2] -2017.0,CHEMBL1770248,Small molecule,ERTUGLIFLOZIN,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 -2012.0,CHEMBL1774461,Small molecule,FLORBETAPIR F 18,CNc1ccc(/C=C/c2ccc(OCCOCCOCC[18F])nc2)cc1 -2018.0,CHEMBL1788132,Small molecule,LOFEXIDINE HYDROCHLORIDE,CC(Oc1c(Cl)cccc1Cl)C1=NCCN1.Cl -2011.0,CHEMBL1789842,Small molecule,INDACATEROL MALEATE,CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2.O=C(O)/C=C\C(=O)O -2011.0,CHEMBL1789941,Small molecule,RUXOLITINIB,N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1 -1983.0,CHEMBL1790041,Small molecule,RANITIDINE,CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1 -2011.0,CHEMBL1795071,Small molecule,RUXOLITINIB PHOSPHATE,N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O -2015.0,CHEMBL1796997,Small molecule,HELIUM,[He] -2020.0,CHEMBL1800159,Small molecule,RELUGOLIX,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 -2021.0,CHEMBL1834657,Small molecule,INFIGRATINIB PHOSPHATE,CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1.O=P(O)(O)O -2021.0,CHEMBL1852688,Small molecule,INFIGRATINIB,CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1 -2010.0,CHEMBL1863513,Small molecule,INGENOL MEBUTATE,C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C -2013.0,CHEMBL1873475,Small molecule,IBRUTINIB,C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 -1980.0,CHEMBL1874750,Small molecule,CINEPAZIDE,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC -2004.0,CHEMBL1888176,Small molecule,TROSPIUM,O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 -1996.0,CHEMBL1889140,Small molecule,ROPIVACAINE HYDROCHLORIDE,CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C.Cl -2004.0,CHEMBL1900528,Small molecule,TIOTROPIUM,C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12 -1992.0,CHEMBL1908307,Small molecule,FLOSEQUINAN,Cn1cc([S+](C)[O-])c(=O)c2ccc(F)cc21 -1986.0,CHEMBL1908359,Small molecule,SODIUM MONOFLUOROPHOSPHATE,O=P([O-])([O-])F.[Na+].[Na+] -2009.0,CHEMBL1908360,Small molecule,EVEROLIMUS,CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C -2008.0,CHEMBL1908361,Small molecule,LEVOLEUCOVORIN CALCIUM,Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O.[Ca+2] -2014.0,CHEMBL1908370,Small molecule,FINAFLOXACIN,N#Cc1c(N2C[C@@H]3NCCO[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 -1982.0,CHEMBL1908377,Small molecule,PYRVINIUM PAMOATE,Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.O=C([O-])c1cc2ccccc2c(Cc2c(O)c(C(=O)[O-])cc3ccccc23)c1O -2008.0,CHEMBL1908841,Small molecule,LEVOLEUCOVORIN,Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O -2014.0,CHEMBL1908906,Small molecule,FLORBETABEN,CNc1ccc(/C=C/c2ccc(OCCOCCOCCF)cc2)cc1 -2016.0,CHEMBL1908917,Small molecule,FLUCICLOVINE,N[C@]1(C(=O)O)C[C@@H](F)C1 -2012.0,CHEMBL1908919,Small molecule,FLORBETAPIR,CNc1ccc(/C=C/c2ccc(OCCOCCOCCF)nc2)cc1 -2011.0,CHEMBL1945778,Small molecule,IOFLUPANE,COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2CCCF -2012.0,CHEMBL1946170,Small molecule,REGORAFENIB,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 -2006.0,CHEMBL1951071,Small molecule,ARFORMOTEROL TARTRATE,COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1.O=C(O)C(O)C(O)C(=O)O -2018.0,CHEMBL1951095,Small molecule,ERAVACYCLINE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)CN5CCCC5)cc(F)c4C[C@H]3C[C@@H]12 -2011.0,CHEMBL1963681,Small molecule,AVANAFIL,COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl -2012.0,CHEMBL1963683,Small molecule,TAFLUPROST,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(F)(F)COc2ccccc2)[C@H](O)C[C@@H]1O -2019.0,CHEMBL1983268,Small molecule,ENTRECTINIB,CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1 -2018.0,CHEMBL1983350,Small molecule,STIRIPENTOL,CC(C)(C)C(O)/C=C/c1ccc2c(c1)OCO2 -2021.0,CHEMBL2005186,Small molecule,BELUMOSUDIL,CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1 -2019.0,CHEMBL2009089,Small molecule,SELENIOUS ACID,O=[Se](O)O -2012.0,CHEMBL2010601,Small molecule,IVACAFTOR,CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O -2008.0,CHEMBL2021422,Small molecule,FOSPROPOFOL DISODIUM,CC(C)c1cccc(C(C)C)c1OCOP(=O)([O-])[O-].[Na+].[Na+] -1981.0,CHEMBL2021423,Small molecule,MAGNESIUM SULFATE ANHYDROUS,O=S(=O)([O-])[O-].[Mg+2] -2010.0,CHEMBL2021424,Small molecule,POTASSIUM SULFATE,O=S(=O)([O-])[O-].[K+].[K+] -1959.0,CHEMBL2021430,Small molecule,DEXAMETHASONE SODIUM PHOSPHATE,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+] -1953.0,CHEMBL2023895,Small molecule,HYDROXYSTILBAMIDINE ISETHIONATE,N=C(N)c1ccc(/C=C/c2ccc(C(=N)N)cc2O)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO -2015.0,CHEMBL2023898,Small molecule,DACLATASVIR,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C -2015.0,CHEMBL2024517,Small molecule,CARIPRAZINE HYDROCHLORIDE,CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1.Cl -2015.0,CHEMBL2028019,Small molecule,CARIPRAZINE,CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1 -2011.0,CHEMBL2028661,Small molecule,AZILSARTAN MEDOXOMIL,CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 -2013.0,CHEMBL2028663,Small molecule,DABRAFENIB,CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1 -2022.0,CHEMBL2035187,Small molecule,PACRITINIB,C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2 -2006.0,CHEMBL2040682,Small molecule,CICLESONIDE,CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C -2013.0,CHEMBL2042122,Small molecule,FLUTEMETAMOL F 18,CNc1ccc(-c2nc3ccc(O)cc3s2)cc1[18F] -2018.0,CHEMBL2043437,Small molecule,GLASDEGIB,CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1 -2016.0,CHEMBL2048028,Small molecule,LIFITEGRAST,CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1 -2011.0,CHEMBL2048484,Small molecule,CANAGLIFLOZIN,Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1 -1976.0,CHEMBL2062163,Small molecule,PHENDIMETRAZINE TARTRATE,C[C@H]1[C@H](c2ccccc2)OCCN1C.O=C(O)C(O)C(O)C(=O)O -1996.0,CHEMBL2062257,Small molecule,BRIMONIDINE TARTRATE,Brc1c(NC2=NCCN2)ccc2nccnc12.O=C(O)C(O)C(O)C(=O)O -2006.0,CHEMBL2062259,Small molecule,VARENICLINE TARTRATE,O=C(O)C(O)C(O)C(=O)O.c1cnc2cc3c(cc2n1)C1CNCC3C1 -1954.0,CHEMBL2062262,Small molecule,METARAMINOL BITARTRATE,C[C@H](N)[C@H](O)c1cccc(O)c1.O=C(O)C(O)C(O)C(=O)O -1994.0,CHEMBL2062263,Small molecule,CYSTEAMINE BITARTRATE,NCCS.O=C(O)C(O)C(O)C(=O)O -1973.0,CHEMBL2062264,Small molecule,PHENYLEPHRINE BITARTRATE,CNC[C@H](O)c1cccc(O)c1.O=C(O)C(O)C(O)C(=O)O -1983.0,CHEMBL2062266,Small molecule,DIHYDROCODEINE BITARTRATE,COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341.O=C(O)C(O)C(O)C(=O)O -1982.0,CHEMBL2062276,Small molecule,LEVALLORPHAN TARTRATE,C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.O=C(O)C(O)C(O)C(=O)O -1978.0,CHEMBL2062335,Small molecule,METOPROLOL TARTRATE,COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)C(O)C(O)C(=O)O -2016.0,CHEMBL2063090,Small molecule,GRAZOPREVIR,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1 -2022.0,CHEMBL2064032,Small molecule,VONOPRAZAN FUMARATE,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1.O=C(O)/C=C/C(=O)O -2004.0,CHEMBL2068724,Small molecule,ACAMPROSATE CALCIUM,CC(=O)NCCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)[O-].[Ca+2] -2022.0,CHEMBL2079130,Small molecule,VONOPRAZAN,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1 -1962.0,CHEMBL2079587,Small molecule,STANOZOLOL,C[C@]12Cc3c[nH]nc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O -2012.0,CHEMBL2095207,Small molecule,CHOLINE C-11,C[N+](C)([11CH3])CCO.[Cl-] -2012.0,CHEMBL2095208,Small molecule,COBICISTAT,CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 -2012.0,CHEMBL2095209,Small molecule,ICOSAPENT ETHYL,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC -2012.0,CHEMBL2095211,Small molecule,LORCASERIN HYDROCHLORIDE,C[C@H]1CNCCc2ccc(Cl)cc21.Cl -2012.0,CHEMBL2095212,Small molecule,MIRABEGRON,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1 -1972.0,CHEMBL2096631,Small molecule,CLORAZEPATE DIPOTASSIUM,O=C([O-])C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O.[K+].[K+].[OH-] -1983.0,CHEMBL2096633,Small molecule,MAGNESIUM TRISILICATE,O=[Si]([O-])O[Si]([O-])([O-])O[Si](=O)[O-].[Mg+2].[Mg+2] -1997.0,CHEMBL2096635,Small molecule,UREA C 14,N[14C](N)=O -2000.0,CHEMBL2096637,Small molecule,PYRETHRINS,C=C/C=C\CC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](/C=C(\C)C(=O)OC)C2(C)C)CC1=O.C=C/C=C\CC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O -1984.0,CHEMBL2096642,Small molecule,INAMRINONE LACTATE,CC(O)C(=O)O.Nc1cc(-c2ccncc2)c[nH]c1=O -1950.0,CHEMBL2096646,Small molecule,AMINOSALICYLATE SODIUM,Nc1ccc(C(=O)[O-])c(O)c1.O.O.[Na+] -1996.0,CHEMBL2096648,Small molecule,UREA C 13,N[13C](N)=O -1992.0,CHEMBL2096650,Small molecule,SODIUM THIOSULFATE,O.O.O.O.O.O=S([O-])([O-])=S.[Na+].[Na+] -1976.0,CHEMBL2103736,Small molecule,FENOPROFEN CALCIUM,CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1.CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1.O.O.[Ca+2] -1980.0,CHEMBL2103738,Small molecule,LITHIUM CITRATE,O.O.O.O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Li+].[Li+].[Li+] -1997.0,CHEMBL2103739,Small molecule,EMEDASTINE DIFUMARATE,CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O -2000.0,CHEMBL2103741,Small molecule,LEVOTHYROXINE SODIUM,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-].O.[Na+] -2012.0,CHEMBL2103743,Small molecule,TOFACITINIB CITRATE,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O -1984.0,CHEMBL2103744,Small molecule,MORPHINE SULFATE,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.O.O.O.O.O.O=S(=O)(O)O -2011.0,CHEMBL2103795,Small molecule,AZILSARTAN KAMEDOXOMIL,CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[n-]2)cc1.[K+] -2014.0,CHEMBL2103802,Small molecule,DAPAGLIFLOZIN PROPYLENE GLYCOL,CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.C[C@H](O)CO.O -2014.0,CHEMBL2103822,Small molecule,TASIMELTEON,CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1CCO2 -2014.0,CHEMBL2103827,Small molecule,DROXIDOPA,N[C@H](C(=O)O)[C@H](O)c1ccc(O)c(O)c1 -2018.0,CHEMBL2103830,Small molecule,FOSTAMATINIB,COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC -2019.0,CHEMBL2103837,Small molecule,TAFAMIDIS,O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 -2018.0,CHEMBL2103854,Small molecule,OMADACYCLINE TOSYLATE,CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O.Cc1ccc(S(=O)(=O)O)cc1 -2012.0,CHEMBL2103868,Small molecule,CABOZANTINIB S-MALATE,COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC.O=C(O)C[C@H](O)C(=O)O -2015.0,CHEMBL2103870,Small molecule,LUMACAFTOR,Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1 -2014.0,CHEMBL2103872,Small molecule,CEFTOLOZANE,Cn1c(N)c(NC(=O)NCCN)c[n+]1CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3nsc(N)n3)[C@H]2SC1 -2010.0,CHEMBL2103873,Small molecule,MACITENTAN,CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 -2014.0,CHEMBL2103877,Small molecule,EFINACONAZOLE,C=C1CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 -2018.0,CHEMBL2103883,Small molecule,AVATROMBOPAG,O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1 -2018.0,CHEMBL2104415,Small molecule,MOXIDECTIN,CO/N=C1\C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C -2013.0,CHEMBL2104993,Small molecule,VORTIOXETINE,Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1 -2022.0,CHEMBL2105023,Small molecule,INDIGOTINDISULFONATE SODIUM,O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+] -2020.0,CHEMBL2105248,Small molecule,POTASSIUM BITARTRATE,O=C([O-])[C@H](O)[C@@H](O)C(=O)O.[K+] -2013.0,CHEMBL2105395,Small molecule,OSPEMIFENE,OCCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1 -1979.0,CHEMBL2105581,Small molecule,VERALIPRIDE,C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC -1983.0,CHEMBL2105613,Small molecule,DIVALPROEX SODIUM,CCCC(CCC)C(=O)O.CCCC(CCC)C(=O)[O-].[Na+] -2017.0,CHEMBL2105637,Small molecule,DELAFLOXACIN,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F -2017.0,CHEMBL2105638,Small molecule,DELAFLOXACIN MEGLUMINE,CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F -2012.0,CHEMBL2105662,Small molecule,LOMITAPIDE MESYLATE,CS(=O)(=O)O.O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1 -2014.0,CHEMBL2105669,Small molecule,TEDIZOLID PHOSPHATE,Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](COP(=O)(O)O)OC4=O)cc3F)cn2)n1 -2019.0,CHEMBL2105675,Small molecule,TAFAMIDIS MEGLUMINE,CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 -2018.0,CHEMBL2105680,Small molecule,RIFAMYCIN SODIUM,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C.[Na+] -2015.0,CHEMBL2105682,Small molecule,EDOXABAN TOSYLATE,CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1.Cc1ccc(S(=O)(=O)O)cc1 -2020.0,CHEMBL2105684,Small molecule,SELUMETINIB SULFATE,Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21.O=S(=O)(O)O -2013.0,CHEMBL2105689,Small molecule,LULICONAZOLE,N#C/C(=C1/SC[C@@H](c2ccc(Cl)cc2Cl)S1)n1ccnc1 -2017.0,CHEMBL2105695,Small molecule,TELOTRISTAT ETHYL,CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1 -2012.0,CHEMBL2105700,Small molecule,BEDAQUILINE FUMARATE,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12.O=C(O)/C=C/C(=O)O -2015.0,CHEMBL2105704,Small molecule,LENVATINIB MESYLATE,COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O.CS(=O)(=O)O -2012.0,CHEMBL2105708,Small molecule,PONATINIB HYDROCHLORIDE,Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cl -2013.0,CHEMBL2105712,Small molecule,AFATINIB DIMALEATE,CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O -2012.0,CHEMBL2105717,Small molecule,CABOZANTINIB,COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC -2018.0,CHEMBL2105719,Small molecule,DACOMITINIB,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1.O -2015.0,CHEMBL2105720,Small molecule,LESINURAD,O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12 -2013.0,CHEMBL2105729,Small molecule,DABRAFENIB MESYLATE,CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1.CS(=O)(=O)O -2013.0,CHEMBL2105732,Small molecule,LEVOMILNACIPRAN HYDROCHLORIDE,CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN.Cl -2015.0,CHEMBL2105737,Small molecule,SONIDEGIB,Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1 -2006.0,CHEMBL2105740,Small molecule,SITAXENTAN SODIUM,Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)[N-]c1onc(C)c1Cl)OCO2.[Na+] -2013.0,CHEMBL2105741,Small molecule,TRAMETINIB DIMETHYL SULFOXIDE,CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1.C[S+](C)[O-] -2014.0,CHEMBL2105743,Small molecule,OLODATEROL HYDROCHLORIDE,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1.Cl -2013.0,CHEMBL2105745,Small molecule,GLYCEROL PHENYLBUTYRATE,O=C(CCCc1ccccc1)OCC(COC(=O)CCCc1ccccc1)OC(=O)CCCc1ccccc1 -2018.0,CHEMBL2105748,Small molecule,PRUCALOPRIDE SUCCINATE,COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1.O=C(O)CCC(=O)O -2021.0,CHEMBL2105749,Small molecule,SAMIDORPHAN L-MALATE,NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C3.O=C(O)C[C@H](O)C(=O)O -2017.0,CHEMBL2105755,Small molecule,NALDEMEDINE,CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)c1nc(-c2ccccc2)no1 -2021.0,CHEMBL2105756,Small molecule,TIVOZANIB HYDROCHLORIDE,COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC.Cl.O -2018.0,CHEMBL2105758,Small molecule,AVATROMBOPAG MALEATE,O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1.O=C(O)/C=C\C(=O)O -2018.0,CHEMBL2105759,Small molecule,BARICITINIB,CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1 -2015.0,CHEMBL2105760,Small molecule,BREXPIPRAZOLE,O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1 -2016.0,CHEMBL2105897,Small molecule,BARIUM SULFATE,O=S(=O)([O-])[O-].[Ba+2] -2017.0,CHEMBL2106119,Small molecule,CALCIUM GLUCONATE,O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ca+2] -1986.0,CHEMBL2106155,Small molecule,ENCAINIDE HYDROCHLORIDE,COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1.Cl -1999.0,CHEMBL2106195,Small molecule,DEXMEDETOMIDINE HYDROCHLORIDE,Cc1cccc([C@H](C)c2c[nH]cn2)c1C.Cl -2020.0,CHEMBL2106217,Small molecule,FENFLURAMINE HYDROCHLORIDE,CCNC(C)Cc1cccc(C(F)(F)F)c1.Cl -2021.0,CHEMBL2106483,Small molecule,VILOXAZINE HYDROCHLORIDE,CCOc1ccccc1OCC1CNCCO1.Cl -2009.0,CHEMBL2106615,Small molecule,BAZEDOXIFENE ACETATE,CC(=O)O.Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12 -2004.0,CHEMBL2106643,Small molecule,MYCOPHENOLATE SODIUM,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)[O-])C(=O)OC2.[Na+] -2014.0,CHEMBL2107067,Small molecule,TESTOSTERONE UNDECANOATE,CCCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C -2013.0,CHEMBL2107333,Small molecule,DIMETHYL FUMARATE,COC(=O)/C=C/C(=O)OC -2018.0,CHEMBL2107355,Small molecule,MIGALASTAT HYDROCHLORIDE,Cl.OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O -2009.0,CHEMBL2107360,Small molecule,PALIPERIDONE PALMITATE,CCCCCCCCCCCCCCCC(=O)OC1CCCn2c1nc(C)c(CCN1CCC(c3noc4cc(F)ccc34)CC1)c2=O -2015.0,CHEMBL2107381,Small molecule,URIDINE TRIACETATE,CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O -2014.0,CHEMBL2107386,Small molecule,VORAPAXAR SULFATE,CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1.O=S(=O)(O)O -2013.0,CHEMBL2107387,Small molecule,VORTIOXETINE HYDROBROMIDE,Br.Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1 -1992.0,CHEMBL2107495,Small molecule,TEMAFLOXACIN HYDROCHLORIDE,CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1.Cl -1957.0,CHEMBL2107525,Small molecule,SODIUM PHOSPHATE P 32,O=[32P]([O-])([O-])O.[Na+].[Na+] -1983.0,CHEMBL2107560,Small molecule,"SODIUM PHOSPHATE, DIBASIC",O.O.O=P([O-])([O-])O.[Na+].[Na+] -1968.0,CHEMBL2107797,Small molecule,NORGESTREL,C#CC1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC -2013.0,CHEMBL2107815,Small molecule,TREPROSTINIL DIOLAMINE,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O.OCCNCCO -2013.0,CHEMBL2107816,Small molecule,RADIUM RA 223 DICHLORIDE,Cl[223Ra]Cl -2015.0,CHEMBL2107817,Small molecule,AVIBACTAM SODIUM,NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+] -2015.0,CHEMBL2107825,Small molecule,TENOFOVIR ALAFENAMIDE,CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1 -2020.0,CHEMBL2107826,Small molecule,VIBEGRON,O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)[C@@H]1CCc2nccc(=O)n21 -2014.0,CHEMBL2107830,Small molecule,EMPAGLIFLOZIN,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O -2018.0,CHEMBL2107831,Small molecule,LUSUTROMBOPAG,CCCCCCO[C@@H](C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC -2013.0,CHEMBL2107834,Small molecule,RIOCIGUAT,COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N -1983.0,CHEMBL2109882,Small molecule,TRISILICATE,O=[Si](O)O[Si](O)(O)O[Si](=O)O -1988.0,CHEMBL2110367,Small molecule,TRIMETHOPRIM SULFATE,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.O=S(=O)(O)O -1982.0,CHEMBL2110368,Small molecule,BETHANIDINE SULFATE,C/N=C(\NC)NCc1ccccc1.C/N=C(\NC)NCc1ccccc1.O=S(=O)(O)O -1983.0,CHEMBL2110372,Small molecule,RANITIDINE HYDROCHLORIDE,CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1.Cl -1989.0,CHEMBL2110557,Small molecule,RUBIDIUM CHLORIDE,[Cl-].[Rb+] -2014.0,CHEMBL2110588,Small molecule,ELIGLUSTAT,CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2 -2018.0,CHEMBL2110732,Small molecule,DACOMITINIB,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1 -2019.0,CHEMBL2111097,Small molecule,LEVAMLODIPINE,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl -2016.0,CHEMBL2111101,Small molecule,PIMAVANSERIN,CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1 -2013.0,CHEMBL2111187,Small molecule,RADIUM DICHLORIDE,Cl[Ra]Cl -1996.0,CHEMBL2111286,Small molecule,RANITIDINE BISMUTH CITRATE,CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Bi+3] -1986.0,CHEMBL2134724,Small molecule,IPRATROPIUM BROMIDE,CC(C)[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.O.[Br-] -2001.0,CHEMBL2138684,Small molecule,FROVATRIPTAN SUCCINATE,CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1.O.O=C(O)CCC(=O)O -2015.0,CHEMBL2145077,Small molecule,IVABRADINE HYDROCHLORIDE,COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2.Cl -1950.0,CHEMBL2146063,Small molecule,CHLORTETRACYCLINE HYDROCHLORIDE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12.Cl -2021.0,CHEMBL2146102,Small molecule,EPHEDRINE HYDROCHLORIDE,CN[C@@H](C)[C@H](O)c1ccccc1.Cl -1982.0,CHEMBL2146123,Small molecule,METHACYCLINE HYDROCHLORIDE,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.Cl -1983.0,CHEMBL2146124,Small molecule,CEFUROXIME SODIUM,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@H]12)c1ccco1.[Na+] -2001.0,CHEMBL2146133,Small molecule,ESOMEPRAZOLE MAGNESIUM,COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.[Mg+2] -2013.0,CHEMBL2146140,Small molecule,ESOMEPRAZOLE STRONTIUM,COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.O.O.O.O.[Sr+2] -1960.0,CHEMBL2146146,Small molecule,ATROPINE SULFATE,CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.O=S(=O)(O)O -2015.0,CHEMBL2146883,Small molecule,COBIMETINIB,O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1 -2015.0,CHEMBL2159122,Small molecule,ELUXADOLINE,COc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@@H](C)c2ncc(-c3ccccc3)[nH]2)cc1C(=O)O -2020.0,CHEMBL2178422,Small molecule,RIMEGEPANT,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F -2021.0,CHEMBL2181927,Small molecule,FINERENONE,CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2 -2020.0,CHEMBL2205807,Small molecule,ABAMETAPIR,Cc1ccc(-c2ccc(C)cn2)nc1 -1969.0,CHEMBL2206196,Small molecule,PAROMOMYCIN SULFATE,NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O.O=S(=O)(O)O -2014.0,CHEMBL2216870,Small molecule,IDELALISIB,CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1 -1967.0,CHEMBL2218877,Small molecule,ERYTHROMYCIN ESTOLATE,CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O -1993.0,CHEMBL2218878,Small molecule,TRIMETREXATE GLUCURONATE,COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O -2000.0,CHEMBL2218885,Small molecule,VERTEPORFIN,C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)c(CCC(=O)OC)c4C)C1(C)C3=CC=C(C(=O)OC)C1C(=O)OC.C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)OC)c(CCC(=O)O)c4C)C1(C)C3=CC=C(C(=O)OC)C1C(=O)OC -1993.0,CHEMBL2218894,Small molecule,FLUVASTATIN SODIUM,CC(C)n1c(/C=C/C(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.[Na+] -1985.0,CHEMBL2218896,Small molecule,NABILONE,CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)CC21 -2000.0,CHEMBL2218917,Small molecule,CEVIMELINE HYDROCHLORIDE,CC1OC2(CS1)CN1CCC2CC1.Cl.O -2018.0,CHEMBL2219414,Small molecule,ERAVACYCLINE DIHYDROCHLORIDE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)CN5CCCC5)cc(F)c4C[C@H]3C[C@@H]12.Cl.Cl -2014.0,CHEMBL2219416,Small molecule,NALOXEGOL OXALATE,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5.O=C(O)C(=O)O -2014.0,CHEMBL2219418,Small molecule,NALOXEGOL,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5 -2015.0,CHEMBL2219425,Small molecule,ARIPIPRAZOLE LAUROXIL,CCCCCCCCCCCC(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21 -1993.0,CHEMBL2219640,Small molecule,STRONTIUM CHLORIDE,[Cl-].[Cl-].[Sr+2] -1967.0,CHEMBL2220427,Small molecule,ERYTHROMYCIN PROPIONATE,CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C -1993.0,CHEMBL2220442,Small molecule,FLUVASTATIN,CC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 -2015.0,CHEMBL2303621,Small molecule,DACLATASVIR DIHYDROCHLORIDE,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.Cl.Cl -1953.0,CHEMBL2311030,Small molecule,ERGOLOID MESYLATES,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O.CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CCC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O -2019.0,CHEMBL2336071,Small molecule,SIPONIMOD,CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1 -2021.0,CHEMBL2338675,Small molecule,FOSDENOPTERIN,Nc1nc(=O)c2c([nH]1)N[C@@H]1O[C@@H]3COP(=O)(O)O[C@@H]3C(O)(O)[C@@H]1N2 -1967.0,CHEMBL2355051,Small molecule,CLOMIPHENE,CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1 -1995.0,CHEMBL2355456,Small molecule,IBUTILIDE FUMARATE,CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.O=C(O)/C=C/C(=O)O -1992.0,CHEMBL2356097,Small molecule,METOPROLOL SUCCINATE,COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)CCC(=O)O -1982.0,CHEMBL2358147,Small molecule,CARPHENAZINE MALEATE,CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O -1961.0,CHEMBL2359670,Small molecule,THIETHYLPERAZINE MALATE,CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.O=C(O)CC(O)C(=O)O.O=C(O)CC(O)C(=O)O -2005.0,CHEMBL2359966,Small molecule,QUININE SULFATE,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.O.O.O=S(=O)(O)O -1961.0,CHEMBL2360079,Small molecule,ACETOPHENAZINE MALEATE,CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O -2004.0,CHEMBL2360464,Small molecule,PEMETREXED DISODIUM,Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c2c(=O)[nH]1.[Na+].[Na+] -1982.0,CHEMBL2360580,Small molecule,BUCLIZINE HYDROCHLORIDE,CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1.Cl.Cl -1987.0,CHEMBL2361370,Small molecule,PENBUTOLOL SULFATE,CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1.CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1.O=S(=O)(O)O -2000.0,CHEMBL2362016,Small molecule,ARSENIC TRIOXIDE,O1[As]2O[As]3O[As]1O[As](O2)O3 -1974.0,CHEMBL2364574,Small molecule,DOXYCYCLINE CALCIUM,C[C@H]1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.C[C@H]1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.[Ca+2] -2015.0,CHEMBL2364607,Small molecule,COBIMETINIB FUMARATE,O=C(O)/C=C/C(=O)O.O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1.O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1 -2018.0,CHEMBL2364608,Small molecule,DORAVIRINE,Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O -2019.0,CHEMBL2364609,Small molecule,ESKETAMINE HYDROCHLORIDE,CN[C@]1(c2ccccc2Cl)CCCCC1=O.Cl -2017.0,CHEMBL2364612,Small molecule,LATANOPROSTENE BUNOD,O=C(CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)OCCCCO[N+](=O)[O-] -2017.0,CHEMBL2364617,Small molecule,MACIMORELIN ACETATE,CC(=O)O.CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O -2018.0,CHEMBL2364623,Small molecule,PLAZOMICIN SULFATE,CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNCCO)=CC[C@H]3N)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN)OC[C@]1(C)O.O=S(=O)(O)O -2020.0,CHEMBL2364629,Small molecule,RIMEGEPANT SULFATE,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F.N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F.O.O.O.O=S(=O)(O)O -2018.0,CHEMBL2364632,Small molecule,SARECYCLINE,CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O -2018.0,CHEMBL2364633,Small molecule,SARECYCLINE HYDROCHLORIDE,CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O.Cl -2018.0,CHEMBL2364635,Small molecule,TAFENOQUINE SUCCINATE,COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1.O=C(O)CCC(=O)O -2015.0,CHEMBL2364637,Small molecule,TENOFOVIR ALAFENAMIDE FUMARATE,CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1.CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1.O=C(O)/C=C/C(=O)O -2019.0,CHEMBL2364638,Small molecule,UBROGEPANT,C[C@@H]1[C@H](c2ccccc2)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F -2017.0,CHEMBL2364639,Small molecule,VALBENAZINE,COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2 -1953.0,CHEMBL2364968,Small molecule,ERGOLOID,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O.CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CCC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 -1981.0,CHEMBL2368861,Small molecule,BUPRENORPHINE HYDROCHLORIDE,CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.Cl -1997.0,CHEMBL2368924,Small molecule,DOLASETRON MESYLATE,CS(=O)(=O)O.O.O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12 -1997.0,CHEMBL2368925,Small molecule,DOLASETRON,O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12 -2014.0,CHEMBL2374220,Small molecule,LEDIPASVIR,COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1nc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5[nH]c([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)ccc2-3)c[nH]1)C(C)C -2019.0,CHEMBL2396661,Small molecule,ALPELISIB,Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1 -2014.0,CHEMBL2403108,Small molecule,CERITINIB,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 -2021.0,CHEMBL2403238,Small molecule,CABOTEGRAVIR,C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12 -2020.0,CHEMBL2443262,Small molecule,OLICERIDINE,COc1ccsc1CNCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1 -1948.0,CHEMBL2448612,Small molecule,ERGOTAMINE TARTRATE,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21.CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)C(O)C(O)C(=O)O -2016.0,CHEMBL2448613,Small molecule,PIMAVANSERIN TARTRATE,CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1.CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1.O=C(O)C(O)C(O)C(=O)O -2018.0,CHEMBL3039502,Small molecule,DUVELISIB,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 -2014.0,CHEMBL3039504,Small molecule,NINTEDANIB ESYLATE,CCS(=O)(=O)O.COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1 -2017.0,CHEMBL3039508,Small molecule,NALDEMEDINE TOSYLATE,CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)c1nc(-c2ccccc2)no1.Cc1ccc(S(=O)(=O)O)cc1 -2016.0,CHEMBL3039514,Small molecule,ELBASVIR,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4c[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)n4)ccc32)c[nH]1)C(C)C -2020.0,CHEMBL3039520,Small molecule,LASMIDITAN,CN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1 -2020.0,CHEMBL3039526,Small molecule,LASMIDITAN SUCCINATE,CN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1.CN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1.O=C(O)CCC(=O)O -2014.0,CHEMBL3039567,Small molecule,SODIUM GLYCEROPHOSPHATE,O.O=P(O)(O)OCC([O-])C[O-].[Na+].[Na+] -1970.0,CHEMBL3039594,Small molecule,GENTAMICIN SULFATE,CNC(C)[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H](N)C[C@@H]2N)O1.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C(C)N)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.O=S(=O)(O)O -1991.0,CHEMBL3039596,Small molecule,FOSINOPRIL SODIUM,CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)[O-])C(C)C.[Na+] -1970.0,CHEMBL3039597,Small molecule,GENTAMICIN,CNC(C)[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H](N)C[C@@H]2N)O1.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C(C)N)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O -1991.0,CHEMBL3039598,Small molecule,FOSINOPRIL,CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C -2014.0,CHEMBL3040581,Small molecule,SODIUM GLYCEROPHOSPHATE,O=P(O)(O)OCC([O-])C[O-].[Na+].[Na+] -2004.0,CHEMBL3084748,Small molecule,TROSPIUM CHLORIDE,O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1.[Cl-] -1973.0,CHEMBL3085504,Small molecule,BLEOMYCIN SULFATE,Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1)[C@@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1.O=S(=O)(O)O -2020.0,CHEMBL3099695,Small molecule,OSILODROSTAT,N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1 -2019.0,CHEMBL3112741,Small molecule,RELEBACTAM,O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O -2014.0,CHEMBL3127326,Small molecule,OMBITASVIR,COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C -2015.0,CHEMBL3137301,Small molecule,SACUBITRIL,CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O -2016.0,CHEMBL3137309,Small molecule,VENETOCLAX,CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 -2018.0,CHEMBL3137310,Small molecule,BENZHYDROCODONE HYDROCHLORIDE,COc1ccc2c3c1O[C@H]1C(OC(=O)c4ccccc4)=CC[C@@H]4[C@@H](C2)N(C)CC[C@@]341.Cl -2014.0,CHEMBL3137312,Small molecule,DASABUVIR,COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C -2015.0,CHEMBL3137317,Small molecule,SONIDEGIB PHOSPHATE,Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1.O=P(O)(O)O.O=P(O)(O)O -2018.0,CHEMBL3137318,Small molecule,TALAZOPARIB TOSYLATE,Cc1ccc(S(=O)(=O)O)cc1.Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1 -2018.0,CHEMBL3137320,Small molecule,TALAZOPARIB,Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1 -2018.0,CHEMBL3137321,Small molecule,BENZHYDROCODONE,COc1ccc2c3c1O[C@H]1C(OC(=O)c4ccccc4)=CC[C@@H]4[C@@H](C2)N(C)CC[C@@]341 -2017.0,CHEMBL3137326,Small molecule,DUTETRABENAZINE,[2H]C([2H])([2H])Oc1cc2c(cc1OC([2H])([2H])[2H])C1CC(=O)C(CC(C)C)CN1CC2 -2014.0,CHEMBL3137327,Small molecule,OMEGA-3-CARBOXYLIC ACIDS,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O.CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O.CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O -2021.0,CHEMBL3137330,Small molecule,CABOTEGRAVIR SODIUM,C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N12.[Na+] -2015.0,CHEMBL3137333,Small molecule,ISAVUCONAZONIUM SULFATE,CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1.O=S(=O)([O-])O -2013.0,CHEMBL3137358,Small molecule,SIMEPREVIR SODIUM,COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)[N-]S(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.[Na+] -1967.0,CHEMBL3140361,Small molecule,ETHAMBUTOL HYDROCHLORIDE,CC[C@@H](CO)NCCN[C@@H](CC)CO.Cl.Cl -1982.0,CHEMBL3181832,Small molecule,METHICILLIN SODIUM,COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+] -1997.0,CHEMBL3182733,Small molecule,PRAMIPEXOLE DIHYDROCHLORIDE,CCCN[C@H]1CCc2nc(N)sc2C1.Cl.Cl.O -1988.0,CHEMBL3183075,Small molecule,NIZATIDINE,CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1 -1992.0,CHEMBL3183184,Small molecule,OCTINOXATE,CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 -1987.0,CHEMBL3183193,Small molecule,CEFMENOXIME HYDROCHLORIDE,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1.CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1.Cl -2018.0,CHEMBL3183409,Small molecule,APALUTAMIDE,CNC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F -1964.0,CHEMBL3183453,Small molecule,NOVOBIOCIN SODIUM,CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C.[Na+] -1984.0,CHEMBL3183968,Small molecule,CEFTRIAXONE SODIUM,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1.O.O.O.[Na+].[Na+] -1982.0,CHEMBL3184143,Small molecule,GUANADREL SULFATE,N=C(N)NCC1COC2(CCCCC2)O1.N=C(N)NCC1COC2(CCCCC2)O1.O=S(=O)(O)O -1972.0,CHEMBL3184512,Small molecule,CLINDAMYCIN PHOSPHATE,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1 -1946.0,CHEMBL3184791,Small molecule,STREPTOMYCIN SULFATE,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O.CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O -1951.0,CHEMBL3184799,Small molecule,MEPHENTERMINE SULFATE,CNC(C)(C)Cc1ccccc1.CNC(C)(C)Cc1ccccc1.O=S(=O)(O)O -1991.0,CHEMBL3184906,Small molecule,CEFPROZIL,CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1.O -1967.0,CHEMBL3185958,Small molecule,CLOMIPHENE CITRATE,CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O -1991.0,CHEMBL3186492,Small molecule,ONDANSETRON HYDROCHLORIDE,Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O.Cl.O.O -1956.0,CHEMBL3186993,Small molecule,HYDROXYZINE HYDROCHLORIDE,Cl.Cl.OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 -2009.0,CHEMBL3187365,Small molecule,ASENAPINE,CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1 -2018.0,CHEMBL3187723,Small molecule,BINIMETINIB,Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)NOCCO)cc21 -1983.0,CHEMBL3188034,Small molecule,TRIPROLIDINE HYDROCHLORIDE,Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1.Cl.O -2020.0,CHEMBL3188267,Small molecule,CAPMATINIB,CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F -1997.0,CHEMBL3188993,Small molecule,QUETIAPINE FUMARATE,O=C(O)/C=C/C(=O)O.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1 -1998.0,CHEMBL3189072,Small molecule,TIROFIBAN HYDROCHLORIDE,CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O.Cl.O -2017.0,CHEMBL3218576,Small molecule,COPANLISIB,COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21 -2019.0,CHEMBL3233142,Small molecule,LUMATEPERONE TOSYLATE,CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12.Cc1ccc(S(=O)(=O)O)cc1 -2020.0,CHEMBL3237547,Small molecule,CEDAZURIDINE,O=C1N[C@H](O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F -1953.0,CHEMBL3244648,Small molecule,METHOTREXATE SODIUM,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1.[Na+].[Na+] -2018.0,CHEMBL3286830,Small molecule,LORLATINIB,C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21 -2019.0,CHEMBL3291398,Small molecule,LEFAMULIN,C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O -2020.0,CHEMBL3301594,Small molecule,FOSTEMSAVIR,COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O -2020.0,CHEMBL3301598,Small molecule,FOSTEMSAVIR TROMETHAMINE,COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O.NC(CO)(CO)CO -2018.0,CHEMBL3301603,Small molecule,GILTERITINIB FUMARATE,CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1.CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1.O=C(O)/C=C/C(=O)O -2019.0,CHEMBL3301605,Small molecule,RELEBACTAM,O.O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O -2017.0,CHEMBL3301610,Small molecule,ABEMACICLIB,CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1 -2018.0,CHEMBL3301611,Small molecule,AMIFAMPRIDINE PHOSPHATE,Nc1ccncc1N.O=P(O)(O)O -2018.0,CHEMBL3301612,Small molecule,ENCORAFENIB,COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1 -2018.0,CHEMBL3301622,Small molecule,GILTERITINIB,CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1 -2019.0,CHEMBL3301627,Small molecule,TENAPANOR HYDROCHLORIDE,CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1.Cl.Cl -1985.0,CHEMBL3301678,Small molecule,MONOCTANOIN,CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC.CCCCCCCC(=O)OCC(O)CO.CCCCCCCCCC(=O)OCC(O)CO.OCC(O)CO -2009.0,CHEMBL3301680,Small molecule,TELAVANCIN HYDROCHLORIDE,CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)c(CNCP(=O)(O)O)c(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O.Cl -1991.0,CHEMBL3301800,Small molecule,CEFPROZIL,CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1 -1985.0,CHEMBL3304484,Small molecule,MONOCTANOIN,CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC.CCCCCCCC(=O)OCC(O)CO.CCCCCCCCCC(=O)OCC(O)CO -2019.0,CHEMBL3304485,Small molecule,TENAPANOR,CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1 -2019.0,CHEMBL3306803,Small molecule,LUMATEPERONE,CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12 -2022.0,CHEMBL3311228,Small molecule,OTESECONAZOLE,O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1 -2017.0,CHEMBL3317857,Small molecule,VABORBACTAM,O=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cccs2)B(O)O1 -2017.0,CHEMBL3348963,Small molecule,TELOTRISTAT ETIPRATE,CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1.O=C(O)CNC(=O)c1ccccc1 -2015.0,CHEMBL3353410,Small molecule,OSIMERTINIB,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C -2014.0,CHEMBL3391662,Small molecule,PARITAPREVIR,Cc1cnc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1 -1986.0,CHEMBL3392049,Small molecule,PYRITHIONE ZINC,[O-]n1ccccc1=S.[O-]n1ccccc1=S.[Zn+2] -2019.0,CHEMBL3400972,Small molecule,FLUORODOPA F 18,N[C@@H](Cc1cc(O)c(O)cc1[18F])C(=O)O -2021.0,CHEMBL3402762,Small molecule,TEPOTINIB,CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1 -2020.0,CHEMBL3414621,Small molecule,TAZEMETOSTAT,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 -1960.0,CHEMBL3544906,Small molecule,BENZPHETAMINE HYDROCHLORIDE,C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1.Cl -1977.0,CHEMBL3544908,Small molecule,AZATADINE MALEATE,CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O -1980.0,CHEMBL3544909,Small molecule,CALCIFEDIOL,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12.O -2018.0,CHEMBL3544914,Small molecule,TEZACAFTOR,CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO -1960.0,CHEMBL3544971,Small molecule,DEXTROAMPHETAMINE SULFATE,C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.O=S(=O)(O)O -2010.0,CHEMBL3544973,Small molecule,CEFTAROLINE FOSAMIL ACETATE,CC(=O)O.CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(NP(=O)(O)O)n1.O -2009.0,CHEMBL3544974,Small molecule,ASENAPINE MALEATE,CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1.O=C(O)/C=C\C(=O)O -2014.0,CHEMBL3544985,Small molecule,DASABUVIR SODIUM,COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[n-]c2=O)cc1C(C)(C)C.O.[Na+] -2015.0,CHEMBL3544986,Small molecule,PERINDOPRIL ARGININE,CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC.N=C(N)NCCC[C@H](N)C(=O)O -1982.0,CHEMBL3545057,Small molecule,ACETYLDIGITOXIN,CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O -1967.0,CHEMBL3545058,Small molecule,DEXTROTHYROXINE SODIUM,N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-].O.[Na+] -2007.0,CHEMBL3545059,Small molecule,ALISKIREN FUMARATE,COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.O=C(O)/C=C/C(=O)O -1982.0,CHEMBL3545060,Small molecule,ERYTHROMYCIN GLUCEPTATE,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO -2016.0,CHEMBL3545062,Small molecule,VELPATASVIR,COC[C@H]1C[C@@H](c2nc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c65)cc3-4)c[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1 -2015.0,CHEMBL3545063,Small molecule,OSIMERTINIB MESYLATE,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.CS(=O)(=O)O -2017.0,CHEMBL3545068,Small molecule,COPANLISIB HYDROCHLORIDE,COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21.Cl.Cl -2017.0,CHEMBL3545110,Small molecule,RIBOCICLIB,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 -2017.0,CHEMBL3545123,Small molecule,PIBRENTASVIR,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc([C@H]3CC[C@H](c4cc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]c5cc4F)N3c3cc(F)c(N4CCC(c5ccc(F)cc5)CC4)c(F)c3)c(F)cc2[nH]1)[C@@H](C)OC -2004.0,CHEMBL3545181,Small molecule,TIOTROPIUM BROMIDE,C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12.O.[Br-] -2019.0,CHEMBL3545185,Small molecule,SELINEXOR,O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1cnccn1 -1996.0,CHEMBL3545252,Small molecule,DOCETAXEL,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.O.O.O -2020.0,CHEMBL3545253,Small molecule,FLORTAUCIPIR F 18,[18F]c1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1 -2019.0,CHEMBL3545309,Small molecule,LEFAMULIN ACETATE,C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.CC(=O)O -2017.0,CHEMBL3545311,Small molecule,BRIGATINIB,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1 -2020.0,CHEMBL3545313,Small molecule,BEMPEDOIC ACID,CC(C)(CCCCCC(O)CCCCCC(C)(C)C(=O)O)C(=O)O -2017.0,CHEMBL3545363,Small molecule,GLECAPREVIR,CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O -2020.0,CHEMBL3545367,Small molecule,LEMBOREXANT,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 -2015.0,CHEMBL3545368,Small molecule,PANOBINOSTAT LACTATE,CC(O)C(=O)O.Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1 -2019.0,CHEMBL3545376,Small molecule,ERDAFITINIB,COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 -2015.0,CHEMBL3545432,Small molecule,IXAZOMIB CITRATE,CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)C(CC(=O)O)(CC(=O)O)O1 -1960.0,CHEMBL3545985,Small molecule,BENZPHETAMINE,C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1 -2020.0,CHEMBL3546271,Small molecule,FLORTAUCIPIR,Fc1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1 -2019.0,CHEMBL3547132,Small molecule,FLUORODOPA,N[C@@H](Cc1cc(O)c(O)cc1F)C(=O)O -2020.0,CHEMBL3590187,Small molecule,CLASCOTERONE,CCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C -2019.0,CHEMBL3622821,Small molecule,UPADACITINIB,CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12 -2022.0,CHEMBL3655081,Small molecule,ABROCITINIB,CCCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1 -2022.0,CHEMBL3701238,Small molecule,FUTIBATINIB,C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1 -1962.0,CHEMBL3707183,Small molecule,QUINIDINE SULFATE,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.O.O.O=S(=O)(O)O -2018.0,CHEMBL3707243,Small molecule,GLYCOPYRRONIUM TOSYLATE,C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.Cc1ccc(S(=O)(=O)[O-])cc1.O -2020.0,CHEMBL3707246,Small molecule,OZANIMOD HYDROCHLORIDE,CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N.Cl -2020.0,CHEMBL3707247,Small molecule,OZANIMOD,CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N -2017.0,CHEMBL3707248,Small molecule,VALBENAZINE TOSYLATE,COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1 -2017.0,CHEMBL3707266,Small molecule,RIBOCICLIB SUCCINATE,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1.O=C(O)CCC(=O)O -2020.0,CHEMBL3707290,Small molecule,SOMAPACITAN,C=C(CCCCCCCCCCCCCCCc1nnn[nH]1)NS(=O)(=O)CCCC(=O)NCCOCCOCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)CSC[C@H](N)C(=O)O)C(N)=O)C(=O)O)C(=O)O -2019.0,CHEMBL3707313,Small molecule,TRIFAROTENE,CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)ccc1N1CCCC1 -2015.0,CHEMBL3707320,Small molecule,ALECTINIB HYDROCHLORIDE,CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.Cl -2015.0,CHEMBL3707330,Small molecule,ROLAPITANT HYDROCHLORIDE,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.O -2015.0,CHEMBL3707331,Small molecule,ROLAPITANT,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 -2017.0,CHEMBL3707348,Small molecule,ACALABRUTINIB,CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12 -2017.0,CHEMBL3707372,Small molecule,VOXILAPREVIR,CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(C)C -2018.0,CHEMBL3707377,Small molecule,SEGESTERONE ACETATE,C=C1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O -2020.0,CHEMBL3707393,Small molecule,OSILODROSTAT PHOSPHATE,N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1.O=P(O)(O)O -2019.0,CHEMBL3813873,Small molecule,PEXIDARTINIB,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 -2018.0,CHEMBL3833319,Small molecule,REVEFENACIN,CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(N)=O)CC2)cc1 -2016.0,CHEMBL3833368,Small molecule,RUCAPARIB CAMSYLATE,CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)C2.CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1 -2018.0,CHEMBL3889654,Small molecule,LAROTRECTINIB,O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1 -2021.0,CHEMBL3894860,Small molecule,TRILACICLIB,CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1 -2019.0,CHEMBL3936761,Small molecule,ZANUBRUTINIB,C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1 -2021.0,CHEMBL3948730,Small molecule,UMBRALISIB,CC(C)Oc1ccc(-c2nn([C@@H](C)c3oc4ccc(F)cc4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1F -2006.0,CHEMBL3988900,Small molecule,ZINC OXIDE,[O-2].[Zn+2] -1991.0,CHEMBL3989401,Small molecule,PAMIDRONATE DISODIUM,NCCC(O)(P(=O)([O-])O)P(=O)([O-])O.O.O.O.O.O.[Na+].[Na+] -2014.0,CHEMBL3989402,Small molecule,PERAMIVIR,CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N.O.O.O -1980.0,CHEMBL3989403,Small molecule,ZOMEPIRAC SODIUM,Cc1cc(CC(=O)[O-])n(C)c1C(=O)c1ccc(Cl)cc1.O.O.[Na+] -1988.0,CHEMBL3989406,Small molecule,ENALAPRILAT,C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.O.O -2012.0,CHEMBL3989408,Small molecule,IBUPROFEN SODIUM,CC(C)Cc1ccc(C(C)C(=O)[O-])cc1.O.O.[Na+] -1985.0,CHEMBL3989410,Small molecule,INDOMETHACIN SODIUM,COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1.O.O.O.[Na+] -1971.0,CHEMBL3989461,Small molecule,ROSE BENGAL SODIUM I 131,O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc([131I])c(=O)c(I)c-2oc2c(I)c([O-])c([131I])cc12.[Na+].[Na+] -1961.0,CHEMBL3989478,Small molecule,THIETHYLPERAZINE MALEATE,CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O -1982.0,CHEMBL3989507,Small molecule,EDETATE DISODIUM,O.O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O.[Na+].[Na+] -1967.0,CHEMBL3989509,Small molecule,PENTAZOCINE LACTATE,CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C.CC(O)C(=O)O -1969.0,CHEMBL3989510,Small molecule,PENTAZOCINE HYDROCHLORIDE,CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C.Cl -1994.0,CHEMBL3989511,Small molecule,IOBENGUANE SULFATE I 131,N=C(N)NCc1cccc([131I])c1.N=C(N)NCc1cccc([131I])c1.O=S(=O)(O)O -1996.0,CHEMBL3989514,Small molecule,IRINOTECAN HYDROCHLORIDE,CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.Cl.O.O.O -1952.0,CHEMBL3989515,Small molecule,PENICILLIN G BENZATHINE,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.O.O.O.O.c1ccc(CNCCNCc2ccccc2)cc1 -2018.0,CHEMBL3989516,Small molecule,FOSTAMATINIB DISODIUM,COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)([O-])[O-])C(=O)C(C)(C)O4)n2)cc(OC)c1OC.O.O.O.O.O.O.[Na+].[Na+] -2011.0,CHEMBL3989517,Small molecule,IOFLUPANE I 123,COC(=O)[C@H]1[C@@H](c2ccc([123I])cc2)C[C@@H]2CC[C@H]1N2CCCF -1965.0,CHEMBL3989519,Small molecule,DOXAPRAM HYDROCHLORIDE,CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O.Cl.O -1939.0,CHEMBL3989520,Small molecule,HISTAMINE PHOSPHATE,NCCc1c[nH]cn1.O=P(O)(O)O.O=P(O)(O)O -1956.0,CHEMBL3989521,Small molecule,ISOPROTERENOL SULFATE,CC(C)NCC(O)c1ccc(O)c(O)c1.CC(C)NCC(O)c1ccc(O)c(O)c1.O.O.O=S(=O)(O)O -1953.0,CHEMBL3989522,Small molecule,EDETATE CALCIUM DISODIUM,O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+].[Na+] -2008.0,CHEMBL3989523,Small molecule,IOBENGUANE SULFATE I 123,N=C(N)NCc1cccc([123I])c1.N=C(N)NCc1cccc([123I])c1.O=S(=O)(O)O -1988.0,CHEMBL3989529,Small molecule,ETHANOLAMINE OLEATE,CCCCCCCC/C=C\CCCCCCCC(=O)O.NCCO -1964.0,CHEMBL3989551,Small molecule,LINCOMYCIN HYDROCHLORIDE,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1.Cl.O -1957.0,CHEMBL3989555,Small molecule,MECLIZINE HYDROCHLORIDE,Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1.Cl.Cl.O -1990.0,CHEMBL3989556,Small molecule,REMOXIPRIDE HYDROCHLORIDE,CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC.Cl.O -1962.0,CHEMBL3989558,Small molecule,METHYSERGIDE MALEATE,CCC(CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O -2000.0,CHEMBL3989559,Small molecule,PANTOPRAZOLE SODIUM,COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[n-]2)c1OC.O.[Na+] -1987.0,CHEMBL3989562,Small molecule,TERAZOSIN HYDROCHLORIDE,COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC.Cl.O.O -1975.0,CHEMBL3989564,Small molecule,TOBRAMYCIN SULFATE,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O.NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O -1989.0,CHEMBL3989566,Small molecule,METOPROLOL FUMARATE,COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)/C=C/C(=O)O -1971.0,CHEMBL3989567,Small molecule,OXACILLIN SODIUM,Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+] -1982.0,CHEMBL3989568,Small molecule,OXYTETRACYCLINE CALCIUM,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.[Ca+2] -2003.0,CHEMBL3989569,Small molecule,IBANDRONATE SODIUM,CCCCCN(C)CCC(O)(P(=O)([O-])O)P(=O)(O)O.O.[Na+] -1971.0,CHEMBL3989571,Small molecule,SPECTINOMYCIN HYDROCHLORIDE,CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O.Cl.Cl.O.O.O.O.O -1960.0,CHEMBL3989676,Small molecule,OXYPHENBUTAZONE,CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O.O -1943.0,CHEMBL3989677,Small molecule,HYDROCODONE BITARTRATE,COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314.O.O.O=C(O)C(O)C(O)C(=O)O -1954.0,CHEMBL3989678,Small molecule,PIPERAZINE CITRATE,C1CNCCN1.C1CNCCN1.C1CNCCN1.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O -2008.0,CHEMBL3989691,Small molecule,ELTROMBOPAG OLAMINE,CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O.NCCO.NCCO -2005.0,CHEMBL3989693,Small molecule,LEVALBUTEROL TARTRATE,CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1.CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1.O=C(O)C(O)C(O)C(=O)O -2009.0,CHEMBL3989694,Small molecule,OLANZAPINE PAMOATE,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1.O.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O -2008.0,CHEMBL3989695,Small molecule,REGADENOSON,CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1.O -1985.0,CHEMBL3989697,Small molecule,RIBOFLAVIN 5'-PHOSPHATE SODIUM,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O)c2cc1C.O.O.[Na+] -1961.0,CHEMBL3989698,Small molecule,TRANYLCYPROMINE SULFATE,N[C@@H]1C[C@H]1c1ccccc1.N[C@H]1C[C@@H]1c1ccccc1.O=S(=O)(O)O -1995.0,CHEMBL3989715,Small molecule,MUPIROCIN CALCIUM,C/C(=C\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.C/C(=C\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.O.O.[Ca+2] -1971.0,CHEMBL3989716,Small molecule,PROPOXYPHENE NAPSYLATE,CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C.O.O=S(=O)(O)c1ccc2ccccc2c1 -1970.0,CHEMBL3989724,Small molecule,FLURAZEPAM HYDROCHLORIDE,CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21.Cl.Cl -1993.0,CHEMBL3989725,Small molecule,LODOXAMIDE TROMETHAMINE,N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1.NC(CO)(CO)CO.NC(CO)(CO)CO -1967.0,CHEMBL3989740,Small molecule,DOXYCYCLINE HYCLATE,CCO.C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.Cl.Cl.O -1986.0,CHEMBL3989754,Small molecule,FLURBIPROFEN SODIUM,CC(C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1.O.O.[Na+] -1997.0,CHEMBL3989756,Small molecule,TALC,O.O=[Mg].O=[Mg].O=[Mg].O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O -1991.0,CHEMBL3989768,Small molecule,LEVORPHANOL TARTRATE,CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.O.O.O=C(O)C(O)C(O)C(=O)O -1985.0,CHEMBL3989777,Small molecule,TRIENTINE HYDROCHLORIDE,Cl.Cl.NCCNCCNCCN -2001.0,CHEMBL3989798,Small molecule,FORMOTEROL FUMARATE,COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1.COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1.O.O.O=C(O)/C=C/C(=O)O -1992.0,CHEMBL3989820,Small molecule,ZOLPIDEM TARTRATE,Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.O=C(O)C(O)C(O)C(=O)O -1945.0,CHEMBL3989821,Small molecule,TUBOCURARINE CHLORIDE,COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C.Cl.O.O.O.O.O.[Cl-] -1985.0,CHEMBL3989822,Small molecule,POTASSIUM CITRATE,O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[K+].[K+].[K+] -1970.0,CHEMBL3989824,Small molecule,THIOTHIXENE HYDROCHLORIDE,CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1.Cl.Cl.O.O -1950.0,CHEMBL3989826,Small molecule,OXYCODONE TEREPHTHALATE,COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.O=C(O)c1ccc(C(=O)O)cc1 -1983.0,CHEMBL3989829,Small molecule,NETILMICIN SULFATE,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O.CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O -1997.0,CHEMBL3989830,Small molecule,SIBUTRAMINE HYDROCHLORIDE,CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1.Cl.O -2002.0,CHEMBL3989833,Small molecule,ZIPRASIDONE MESYLATE,CS(=O)(=O)O.O.O.O.O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1 -1961.0,CHEMBL3989843,Small molecule,TRANYLCYPROMINE,N[C@@H]1C[C@H]1c1ccccc1.N[C@H]1C[C@@H]1c1ccccc1 -1996.0,CHEMBL3989844,Small molecule,DEXTROAMPHETAMINE SACCHARATE,C[C@H](N)Cc1ccccc1.O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O -1973.0,CHEMBL3989845,Small molecule,IMIPRAMINE PAMOATE,CN(C)CCCN1c2ccccc2CCc2ccccc21.CN(C)CCCN1c2ccccc2CCc2ccccc21.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O -2006.0,CHEMBL3989850,Small molecule,ECAMSULE,CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2=Cc1ccc(C=C2C(=O)C3(CS(=O)(=O)O)CCC2C3(C)C)cc1 -1963.0,CHEMBL3989855,Small molecule,PSEUDOEPHEDRINE SULFATE,CN[C@@H](C)[C@@H](O)c1ccccc1.CN[C@@H](C)[C@@H](O)c1ccccc1.O=S(=O)(O)O -1984.0,CHEMBL3989856,Small molecule,SODIUM SULFATE,O.O.O.O.O.O.O.O.O.O.O=S(=O)([O-])[O-].[Na+].[Na+] -1981.0,CHEMBL3989857,Small molecule,MAGNESIUM SULFATE,O.O.O.O.O.O.O.O=S(=O)([O-])[O-].[Mg+2] -2001.0,CHEMBL3989859,Small molecule,TOCOPHEROL ACETATE,CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2 -2013.0,CHEMBL3989861,Small molecule,DESVENLAFAXINE FUMARATE,CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.O.O=C(O)/C=C/C(=O)O -2018.0,CHEMBL3989866,Small molecule,BICTEGRAVIR,O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2 -2018.0,CHEMBL3989867,Small molecule,BICTEGRAVIR SODIUM,O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c([O-])c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2.[Na+] -2020.0,CHEMBL3989868,Small molecule,TUCATINIB,Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1 -2021.0,CHEMBL3989869,Small molecule,UMBRALISIB TOSYLATE,CC(C)Oc1ccc(-c2nn([C@@H](C)c3oc4ccc(F)cc4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1F.Cc1ccc(S(=O)(=O)O)cc1 -2021.0,CHEMBL3989871,Small molecule,AVACOPAN,Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F -1982.0,CHEMBL3989885,Small molecule,TRIMEPRAZINE TARTRATE,CC(CN(C)C)CN1c2ccccc2Sc2ccccc21.CC(CN(C)C)CN1c2ccccc2Sc2ccccc21.O=C(O)C(O)C(O)C(=O)O -1994.0,CHEMBL3989887,Small molecule,TACROLIMUS,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC.O -2017.0,CHEMBL3989908,Small molecule,ENASIDENIB,CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1 -2018.0,CHEMBL3989917,Small molecule,FOSNETUPITANT,Cc1ccccc1-c1cc(N2CC[N+](C)(COP(=O)([O-])O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 -2018.0,CHEMBL3989919,Small molecule,FOSNETUPITANT CHLORIDE HYDROCHLORIDE,Cc1ccccc1-c1cc(N2CC[N+](C)(COP(=O)(O)O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.[Cl-] -2017.0,CHEMBL3989920,Small molecule,PITAVASTATIN SODIUM,O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Na+] -2017.0,CHEMBL3989921,Small molecule,NERATINIB MALEATE,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C.O=C(O)/C=C\C(=O)O -2017.0,CHEMBL3989922,Small molecule,NIRAPARIB TOSYLATE,Cc1ccc(S(=O)(=O)O)cc1.NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12.O -2017.0,CHEMBL3989923,Small molecule,PITAVASTATIN MAGNESIUM,O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Mg+2] -2017.0,CHEMBL3989931,Small molecule,ENASIDENIB MESYLATE,CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1.CS(=O)(=O)O -2020.0,CHEMBL3989937,Small molecule,CAPMATINIB HYDROCHLORIDE,CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F.Cl.Cl.O -2018.0,CHEMBL3989939,Small molecule,LAROTRECTINIB SULFATE,O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1.O=S(=O)(O)O -2019.0,CHEMBL3989944,Small molecule,DIROXIMEL FUMARATE,COC(=O)/C=C/C(=O)OCCN1C(=O)CCC1=O -2020.0,CHEMBL3989949,Small molecule,CENOBAMATE,NC(=O)O[C@@H](Cn1ncnn1)c1ccccc1Cl -2018.0,CHEMBL3989958,Small molecule,IVOSIDENIB,N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1 -2022.0,CHEMBL3989962,Small molecule,PEMETREXED TROMETHAMINE,NC(CO)(CO)CO.NC(CO)(CO)CO.Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1.O.O -2019.0,CHEMBL3989973,Small molecule,PEXIDARTINIB HYDROCHLORIDE,Cl.FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 -2019.0,CHEMBL3989974,Small molecule,CEFIDEROCOL,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O -2017.0,CHEMBL3990047,Small molecule,OZENOXACIN,CNc1ncc(-c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C)cc1C -1997.0,CHEMBL3990276,Small molecule,TALC,O=[Mg].O=[Mg].O=[Mg].O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O -1954.0,CHEMBL3990694,Small molecule,PIPERAZINE CITRATE,C1CNCCN1.C1CNCCN1.C1CNCCN1.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O -2021.0,CHEMBL3991065,Small molecule,ATOGEPANT,C[C@@H]1[C@H](c2c(F)ccc(F)c2F)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F -2020.0,CHEMBL4065616,Small molecule,REMDESIVIR,CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1 -2021.0,CHEMBL4066936,Small molecule,VERICIGUAT,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N -2019.0,CHEMBL4101807,Small molecule,VOXELOTOR,CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O -2019.0,CHEMBL4164059,Small molecule,PITOLISANT HYDROCHLORIDE,Cl.Clc1ccc(CCCOCCCN2CCCCC2)cc1 -2019.0,CHEMBL4173394,Small molecule,BRILLIANT BLUE G,CCOc1ccc(Nc2ccc(/C(=C3/C=C/C(=[N+](/CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)[O-])c4)cc3C)cc2)cc1.[Na+] -2020.0,CHEMBL4204794,Small molecule,AVAPRITINIB,Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1 -2021.0,CHEMBL4208229,Small molecule,ASCIMINIB,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cc[nH]n2)c1 -1981.0,CHEMBL4208954,Small molecule,AMIKACIN SULFATE,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O.O=S(=O)(O)O.O=S(=O)(O)O -2020.0,CHEMBL4216467,Small molecule,RIPRETINIB,CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(NC)cc21 -2009.0,CHEMBL4297064,Small molecule,MILNACIPRAN HYDROCHLORIDE,CCN(CC)C(=O)C1(c2ccccc2)CC1CN.Cl -2011.0,CHEMBL4297065,Small molecule,SPINOSAD,CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C(C)[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1.CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@H]4C=C[C@H]3C2CC(=O)O1 -2014.0,CHEMBL4297066,Small molecule,ELIGLUSTAT TARTRATE,CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2.CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2.O=C(O)C(O)C(O)C(=O)O -1976.0,CHEMBL4297067,Small molecule,FLUORESCEIN,O=C1C=CC2C(=C1)Oc1cc(O)ccc1C21OC(=O)c2ccccc21 -1976.0,CHEMBL4297088,Small molecule,CHLORHEXIDINE GLUCONATE,N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO -2009.0,CHEMBL4297091,Small molecule,CODEINE SULFATE,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.O.O.O.O=S(=O)(O)O -2001.0,CHEMBL4297142,Small molecule,CASPOFUNGIN ACETATE,CC(=O)O.CC(=O)O.CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O -1967.0,CHEMBL4297147,Small molecule,HALOPERIDOL LACTATE,CC(O)C(=O)O.O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 -1949.0,CHEMBL4297165,Small molecule,CHLOROQUINE HYDROCHLORIDE,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.Cl.Cl -2019.0,CHEMBL4297185,Small molecule,DAROLUTAMIDE,CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1 -2019.0,CHEMBL4297211,Small molecule,CEFIDEROCOL SULFATE TOSYLATE,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O.CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O.CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O.O=S(=O)([O-])[O-] -2019.0,CHEMBL4297212,Small molecule,SOLRIAMFETOL HYDROCHLORIDE,Cl.NC(=O)OC[C@H](N)Cc1ccccc1 -2019.0,CHEMBL4297216,Small molecule,FEDRATINIB HYDROCHLORIDE,Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cl.Cl.O -2021.0,CHEMBL4297220,Small molecule,ASCIMINIB HYDROCHLORIDE,Cl.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cc[nH]n2)c1 -2022.0,CHEMBL4297223,Small molecule,MITAPIVAT SULFATE,O.O.O.O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1.O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1.O=S(=O)(O)O -2021.0,CHEMBL4297334,Small molecule,PIFLUFOLASTAT F18,O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc([18F])nc1)C(=O)O)C(=O)O -2021.0,CHEMBL4297403,Small molecule,MELPHALAN FLUFENAMIDE HYDROCHLORIDE,CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1.Cl -2021.0,CHEMBL4297412,Small molecule,PAFOLACIANINE,CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)[O-])cc3)/C(=C/C=C3\N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.[H+].[H+].[H+].[H+] -2018.0,CHEMBL4297503,Small molecule,BALOXAVIR MARBOXIL,COC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O -2021.0,CHEMBL4297513,Small molecule,IBREXAFUNGERP,CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)(C)C)[C@H](n4ncnc4-c4ccncc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O -2020.0,CHEMBL4297516,Small molecule,LURBINECTEDIN,COc1ccc2[nH]c3c(c2c1)CCN[C@]31CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4 -2022.0,CHEMBL4297517,Small molecule,MAVACAMTEN,CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O -2020.0,CHEMBL4297522,Small molecule,PEMIGATINIB,CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21 -2020.0,CHEMBL4297526,Small molecule,REMIMAZOLAM,COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21 -2020.0,CHEMBL4297528,Small molecule,RISDIPLAM,Cc1cn2nc(-c3cc(=O)n4cc(N5CCNC6(CC6)C5)ccc4n3)cc(C)c2n1 -2018.0,CHEMBL4297534,Small molecule,GLASDEGIB MALEATE,CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1.O=C(O)/C=C\C(=O)O -2020.0,CHEMBL4297585,Small molecule,TRIHEPTANOIN,CCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCC -2021.0,CHEMBL4297588,Small molecule,ODEVIXIBAT,CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](CC)C(=O)O)c3ccc(O)cc3)cc2S(=O)(=O)N1 -2022.0,CHEMBL4297590,Small molecule,DARIDOREXANT,COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1 -2019.0,CHEMBL4297620,Small molecule,SOLRIAMFETOL,NC(=O)OC[C@H](N)Cc1ccccc1 -2022.0,CHEMBL4297666,Small molecule,OMIDENEPAG ISOPROPYL,CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1 -2019.0,CHEMBL4298128,Small molecule,ELEXACAFTOR,Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1N1C[C@@H](C)CC1(C)C -2021.0,CHEMBL4298139,Small molecule,SERDEXMETHYLPHENIDATE CHLORIDE,COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1C(=O)OC[n+]1cccc(C(=O)N[C@@H](CO)C(=O)O)c1.[Cl-] -2019.0,CHEMBL4298150,Small molecule,SIPONIMOD FUMARATE,CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1.CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1.O=C(O)/C=C/C(=O)O -2021.0,CHEMBL4298168,Small molecule,IBREXAFUNGERP CITRATE,CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)(C)C)[C@H](n4ncnc4-c4ccncc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O -2021.0,CHEMBL4299851,Small molecule,PIFLUFOLASTAT,O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(F)nc1)C(=O)O)C(=O)O -2022.0,CHEMBL4299940,Small molecule,MITAPIVAT,O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1 -2021.0,CHEMBL4301162,Small molecule,SERDEXMETHYLPHENIDATE,COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1C(=O)OC[n+]1cccc(C(=O)N[C@@H](CO)C(=O)O)c1 -2019.0,CHEMBL4301898,Small molecule,E133,CCOc1ccc(Nc2ccc(/C(=C3/C=C/C(=[N+](/CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)O)c4)cc3C)cc2)cc1 -2021.0,CHEMBL4303060,Small molecule,MELPHALAN FLUFENAMIDE,CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1 -1998.0,CHEMBL4303288,Small molecule,ABACAVIR SULFATE,Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1.Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1.O=S(=O)(O)O -2022.0,CHEMBL4435170,Small molecule,DEUCRAVACITINIB,[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC -2021.0,CHEMBL4535757,Small molecule,SOTORASIB,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 -2020.0,CHEMBL4559134,Small molecule,SELPERCATINIB,COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1 -2020.0,CHEMBL4582651,Small molecule,PRALSETINIB,CO[C@]1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CC[C@H](c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1 -2021.0,CHEMBL4585668,Small molecule,BELZUTIFAN,CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@H](F)[C@@H]2F -2011.0,CHEMBL4594217,Small molecule,CANAGLIFLOZIN,Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1.O -2017.0,CHEMBL4594250,Small molecule,NETARSUDIL,Cc1ccc(C(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1 -2017.0,CHEMBL4594251,Small molecule,NETARSUDIL DIMESYLATE,CS(=O)(=O)O.CS(=O)(=O)O.Cc1ccc(C(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1 -2020.0,CHEMBL4594260,Small molecule,TAZEMETOSTAT HYDROBROMIDE,Br.CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 -2020.0,CHEMBL4594261,Small molecule,FLUOROESTRADIOL F-18,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H]([18F])[C@@H]2O -2019.0,CHEMBL4594262,Small molecule,AMLODIPINE BENZOATE,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=C(O)c1ccccc1 -2020.0,CHEMBL4594271,Small molecule,BEROTRALSTAT,N#Cc1cccc(C(NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1 -2020.0,CHEMBL4594272,Small molecule,BEROTRALSTAT HYDROCHLORIDE,Cl.Cl.N#Cc1cccc(C(NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1 -2019.0,CHEMBL4594288,Small molecule,LEVAMLODIPINE MALEATE,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl.O=C(O)/C=C\C(=O)O -2021.0,CHEMBL4594292,Small molecule,TEPOTINIB HYDROCHLORIDE,CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1.Cl.O -2022.0,CHEMBL4594293,Small molecule,ACALABRUTINIB MALEATE,CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\C(=O)O -2021.0,CHEMBL4594300,Small molecule,FOSDENOPTERIN HYDROBROMIDE,Br.Nc1nc(=O)c2c([nH]1)N[C@@H]1O[C@@H]3COP(=O)(O)O[C@@H]3C(O)(O)[C@@H]1N2.O.O -2020.0,CHEMBL4594301,Small molecule,REMIMAZOLAM BESYLATE,COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21.O=S(=O)(O)c1ccccc1 -2021.0,CHEMBL4594383,Small molecule,PAFOLACIANINE SODIUM,CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)[O-])cc3)/C(=C/C=C3\N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+].[Na+].[Na+] -2020.0,CHEMBL4594393,Small molecule,CALCIUM OXYBATE,O=C([O-])CCCO.O=C([O-])CCCO.[Ca+2] -2020.0,CHEMBL4594394,Small molecule,MAGNESIUM OXYBATE,O=C([O-])CCCO.O=C([O-])CCCO.[Mg+2] -2020.0,CHEMBL4594395,Small molecule,POTASSIUM OXYBATE,O=C([O-])CCCO.[K+] -2022.0,CHEMBL4596392,Small molecule,DEUCRAVACITINIB,CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC -2022.0,CHEMBL4650216,Small molecule,DARIDOREXANT HYDROCHLORIDE,COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl -2021.0,CHEMBL4650272,Small molecule,TRILACICLIB DIHYDROCHLORIDE,CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1.Cl.Cl -2021.0,CHEMBL4650319,Small molecule,MOBOCERTINIB,C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C -2021.0,CHEMBL4802130,Small molecule,BELUMOSUDIL MESYLATE,CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1.CS(=O)(=O)O -2021.0,CHEMBL4802239,Small molecule,MOBOCERTINIB SUCCINATE,C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.O=C(O)CCC(=O)O -2015.0,CHEMBL5095048,Small molecule,AMPHETAMINE ASPARTATE/DEXTROAMPHETAMINE SULFATE,CC(N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.NC(CC(=O)O)C(=O)O.O=S(=O)(O)O -2022.0,CHEMBL5095049,Small molecule,PACRITINIB CITRATE,C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O -2021.0,CHEMBL5095050,Small molecule,FINGOLIMOD LAURYL SULFATE,CCCCCCCCCCCCOS(=O)(=O)O.CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1 -2022.0,CHEMBL5095051,Small molecule,VENLAFAXINE BESYLATE,COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1ccccc1 -2015.0,CHEMBL5095505,Small molecule,AMPHETAMINE/DEXTROAMPHETAMINE,CC(N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1ccccc1 From 3f774a257606ad2b86b5c903848927ab196fe028 Mon Sep 17 00:00:00 2001 From: Shawn Whitfield Date: Wed, 18 Oct 2023 16:45:10 -0400 Subject: [PATCH 11/15] update chembl_approved_drugs with parquet --- datamol/data/__init__.py | 11 +++---- datamol/data/chembl_approved_drugs.parquet | Bin 0 -> 131064 bytes notebooks/Get_ChEMBL_Approved_Drugs.ipynb | 33 +++++---------------- 3 files changed, 12 insertions(+), 32 deletions(-) create mode 100644 datamol/data/chembl_approved_drugs.parquet diff --git a/datamol/data/__init__.py b/datamol/data/__init__.py index 30336675..5bd6bcbc 100644 --- a/datamol/data/__init__.py +++ b/datamol/data/__init__.py @@ -197,14 +197,11 @@ def chembl_drugs(as_df: bool = True) -> Union[List[Mol], pd.DataFrame]: """A list of ~2.5k molecules from ChEMBL (all approved drugs) in SMILES format. Includes metadata indicating year of first approval, molecule chembl id, molecule type and pref_name. - List was generated with Get_ChEMBL_Approved_Drugs.ipynb, originally from medchem repo https://github.com/datamol-io/medchem/tree/e03ab8087592754645ffe12986a98b344f594547 - This notebook works with the chembl_webresource_client api to collect chembl IDs and metadata, then focuses on small molecules with valid SMILES and first approval date. - Notebook can be found in datamol ./notebooks/ - Resulting file converted from parquet to csv using pandas (read_parquet -> to_csv). + List was generated with [Get_ChEMBL_Approved_Drugs.ipynb](notebooks/Get_ChEMBL_Approved_Drugs.ipynb) on 2023-10-18. + The notebook works with the chembl_webresource_client api to collect chembl IDs and metadata, then focuses on small molecules with valid SMILES and first approval date. """ - - with open_datamol_data_file("chembl_approved_drugs.csv") as f: - data = pd.read_csv(f) + with open_datamol_data_file("chembl_approved_drugs.parquet") as f: + data = pd.read_parquet(f) if not as_df: data = from_df(data) diff --git a/datamol/data/chembl_approved_drugs.parquet b/datamol/data/chembl_approved_drugs.parquet new file mode 100644 index 0000000000000000000000000000000000000000..a21c4f36f7983565e5e3c26f228fa561760f4802 GIT binary patch literal 131064 zcmb5W2~&O=PDCdR1o8Z{2+HMz!kjWNdSJY8enSB<&J|G$5|wH|AoUDK{zyLMIW z+O@0b42whUC-FPt;dfYS_uInyG2RTbPRcMW%Uxd+&$@FAvsT720bU%_>J`B3LC7JD zKq$vo>lMnZLih?_FydN-vG}$lejDKhe0BKF;+uo7kC%aoM(B&L1~|bc&r1cq6wDNSBalu4EgJs8 zM;YQLfK%thp>pBSHsv9j){kyp8_&?cL2Kgu7{3(}ew!j<{c5`VDg500+=2rjW&8o@ zP0YR~-k*v7KXQS!$osKe=88y7ch-ISj2VUT(E+?PDQtb7Drm8LM0iU^Op|9+qRp;d zDWCK0$#TqfMsWl&1T@fU~m{yy>2k7N4mo3TBorn>rrz#kqQ zIPKxn)MK~oMSz!bHmL~=sJ&Wxv@oN(v5Uh0u`z~KzCZpKSz@QF?65?gYRCFsU2nw3 ztQoj2YWD?EI_I16BMVF+gJ#qep6opT^kSXsm_ZvBt=k>rR@;Xk!;Y&?kR@)ecWEUp 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b/notebooks/Get_ChEMBL_Approved_Drugs.ipynb index bd7851f8..83475506 100644 --- a/notebooks/Get_ChEMBL_Approved_Drugs.ipynb +++ b/notebooks/Get_ChEMBL_Approved_Drugs.ipynb @@ -54,30 +54,13 @@ "id": "2744b624", "metadata": {}, "outputs": [ - { - "data": { - "application/vnd.jupyter.widget-view+json": { - "model_id": "f7b1a87a59644f278e7c90344e56adc8", - "version_major": 2, - "version_minor": 0 - }, - "text/plain": [ - " 0%| | 0/4192 [00:00 Date: Thu, 19 Oct 2023 09:07:31 -0400 Subject: [PATCH 12/15] applied black on new code --- notebooks/Get_ChEMBL_Approved_Drugs.ipynb | 14 ++++++++++---- tests/test_data.py | 11 ++++++----- 2 files changed, 16 insertions(+), 9 deletions(-) diff --git a/notebooks/Get_ChEMBL_Approved_Drugs.ipynb b/notebooks/Get_ChEMBL_Approved_Drugs.ipynb index 83475506..103ba151 100644 --- a/notebooks/Get_ChEMBL_Approved_Drugs.ipynb +++ b/notebooks/Get_ChEMBL_Approved_Drugs.ipynb @@ -20,7 +20,7 @@ "import pandas as pd\n", "import datamol as dm\n", "\n", - "from chembl_webresource_client.new_client import new_client as client\n" + "from chembl_webresource_client.new_client import new_client as client" ] }, { @@ -45,7 +45,7 @@ "mol_ids = client.molecule.filter(max_phase=4).only([\"molecule_chembl_id\"])\n", "mol_ids = pd.DataFrame(mol_ids)\n", "\n", - "len(mol_ids)\n" + "len(mol_ids)" ] }, { @@ -160,7 +160,13 @@ "source": [ "# Now retrieve other columns of interest\n", "\n", - "columns = [\"molecule_chembl_id\", \"pref_name\", \"first_approval\", \"molecule_structures\", \"molecule_type\"]\n", + "columns = [\n", + " \"molecule_chembl_id\",\n", + " \"pref_name\",\n", + " \"first_approval\",\n", + " \"molecule_structures\",\n", + " \"molecule_type\",\n", + "]\n", "\n", "\n", "def _get_mol(molecule_chembl_id):\n", @@ -188,7 +194,7 @@ ")\n", "mols = pd.DataFrame(mols)\n", "\n", - "mols.head()\n" + "mols.head()" ] }, { diff --git a/tests/test_data.py b/tests/test_data.py index 7e70e920..b4be7cca 100644 --- a/tests/test_data.py +++ b/tests/test_data.py @@ -44,11 +44,12 @@ def test_chembl_drugs(): data = dm.data.chembl_drugs() assert data.shape == (2628, 5) assert list(data.columns) == [ - "first_approval", - "molecule_chembl_id", - "molecule_type", - "pref_name", - "smiles"] + "first_approval", + "molecule_chembl_id", + "molecule_type", + "pref_name", + "smiles", + ] def test_chembl_samples(): From e301632fdd74bfb1ad05395c69400b0714dca8c5 Mon Sep 17 00:00:00 2001 From: Shawn Whitfield Date: Thu, 19 Oct 2023 10:49:23 -0400 Subject: [PATCH 13/15] change reference filepath in chembl_drugs docstring --- datamol/data/__init__.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/datamol/data/__init__.py b/datamol/data/__init__.py index 5bd6bcbc..112edb2e 100644 --- a/datamol/data/__init__.py +++ b/datamol/data/__init__.py @@ -197,7 +197,7 @@ def chembl_drugs(as_df: bool = True) -> Union[List[Mol], pd.DataFrame]: """A list of ~2.5k molecules from ChEMBL (all approved drugs) in SMILES format. Includes metadata indicating year of first approval, molecule chembl id, molecule type and pref_name. - List was generated with [Get_ChEMBL_Approved_Drugs.ipynb](notebooks/Get_ChEMBL_Approved_Drugs.ipynb) on 2023-10-18. + List was generated with [Get_ChEMBL_Approved_Drugs.ipynb](../notebooks/Get_ChEMBL_Approved_Drugs.ipynb) on 2023-10-18. The notebook works with the chembl_webresource_client api to collect chembl IDs and metadata, then focuses on small molecules with valid SMILES and first approval date. """ with open_datamol_data_file("chembl_approved_drugs.parquet") as f: From 0eaf00de3bf557b5d8462a67449815cfe7343d99 Mon Sep 17 00:00:00 2001 From: Shawn Whitfield Date: Thu, 19 Oct 2023 11:17:54 -0400 Subject: [PATCH 14/15] fix chembl drugs open file --- datamol/data/__init__.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/datamol/data/__init__.py b/datamol/data/__init__.py index 112edb2e..5ed5bdd7 100644 --- a/datamol/data/__init__.py +++ b/datamol/data/__init__.py @@ -200,7 +200,7 @@ def chembl_drugs(as_df: bool = True) -> Union[List[Mol], pd.DataFrame]: List was generated with [Get_ChEMBL_Approved_Drugs.ipynb](../notebooks/Get_ChEMBL_Approved_Drugs.ipynb) on 2023-10-18. The notebook works with the chembl_webresource_client api to collect chembl IDs and metadata, then focuses on small molecules with valid SMILES and first approval date. """ - with open_datamol_data_file("chembl_approved_drugs.parquet") as f: + with open_datamol_data_file("chembl_approved_drugs.parquet", open_binary=True) as f: data = pd.read_parquet(f) if not as_df: From 994ef96dbb1f1a7e3bf84887fc29957174f23962 Mon Sep 17 00:00:00 2001 From: Shawn Whitfield Date: Thu, 19 Oct 2023 12:04:55 -0400 Subject: [PATCH 15/15] fix relative filepath in chembl_drugs docstring --- datamol/data/__init__.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/datamol/data/__init__.py b/datamol/data/__init__.py index 5ed5bdd7..b2e40418 100644 --- a/datamol/data/__init__.py +++ b/datamol/data/__init__.py @@ -197,7 +197,7 @@ def chembl_drugs(as_df: bool = True) -> Union[List[Mol], pd.DataFrame]: """A list of ~2.5k molecules from ChEMBL (all approved drugs) in SMILES format. Includes metadata indicating year of first approval, molecule chembl id, molecule type and pref_name. - List was generated with [Get_ChEMBL_Approved_Drugs.ipynb](../notebooks/Get_ChEMBL_Approved_Drugs.ipynb) on 2023-10-18. + List was generated with ['Get_ChEMBL_Approved_Drugs.ipynb'](https://github.com/datamol-io/datamol/notebooks/Get_ChEMBL_Approved_Drugs.ipynb) on 2023-10-18. The notebook works with the chembl_webresource_client api to collect chembl IDs and metadata, then focuses on small molecules with valid SMILES and first approval date. """ with open_datamol_data_file("chembl_approved_drugs.parquet", open_binary=True) as f: