From 14b056eaf8f948ef4264f7a249d357ddd6a186f1 Mon Sep 17 00:00:00 2001 From: Nikita_Vozisov Date: Mon, 5 Dec 2022 12:49:08 +0300 Subject: [PATCH] =?UTF-8?q?#1820=20=E2=80=93=20added=20salts=20and=20solve?= =?UTF-8?q?nts=20merge=20prevention.=20Removed=20buttons=20from=20footer?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- .../public/templates/salts-and-solvents.sdf | 1202 +++-------------- .../src/domain/entities/sgroup.ts | 8 +- .../helpers/saltsAndSolventsProvider.ts | 49 +- .../src/script/editor/tool/select.ts | 47 +- .../src/script/editor/tool/template.ts | 37 +- .../ui/dialog/template/TemplateDialog.tsx | 64 +- .../ui/dialog/template/TemplateTable.tsx | 17 +- .../src/script/ui/state/options/index.js | 2 +- .../script/ui/state/saltsAndSolvents/index.ts | 118 +- .../state/saltsAndSolvents/selectors/index.ts | 9 +- .../ui/views/components/Dialog/Dialog.tsx | 2 +- 11 files changed, 434 insertions(+), 1121 deletions(-) diff --git a/example/public/templates/salts-and-solvents.sdf b/example/public/templates/salts-and-solvents.sdf index e7bfcf1db8..b083dbe474 100644 --- a/example/public/templates/salts-and-solvents.sdf +++ b/example/public/templates/salts-and-solvents.sdf @@ -1,5 +1,5 @@ acetic acid - -INDIGO-11282219212D + -INDIGO-11302219142D 4 3 0 0 0 0 0 0 0 0999 V2000 0.5143 0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -25,7 +25,7 @@ Salts and Solvents $$$$ acetic anhydride - -INDIGO-11282219212D + -INDIGO-11302219142D 7 6 0 0 0 0 0 0 0 0999 V2000 0.5143 0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -57,7 +57,7 @@ Salts and Solvents $$$$ formic acid - -INDIGO-11282219212D + -INDIGO-11302219142D 4 3 0 0 0 0 0 0 0 0999 V2000 0.5143 0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -83,7 +83,7 @@ Salts and Solvents $$$$ methane sulphonic acid - -INDIGO-11282219212D + -INDIGO-11302219142D 5 4 0 0 0 0 0 0 0 0999 V2000 0.5143 0.5143 0.0000 S 0 0 0 0 0 6 0 0 0 0 0 0 @@ -111,7 +111,7 @@ Salts and Solvents $$$$ propionic acid - -INDIGO-11282219212D + -INDIGO-11302219142D 5 4 0 0 0 0 0 0 0 0999 V2000 0.5143 0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -139,7 +139,7 @@ Salts and Solvents $$$$ 1,2-propanediol - -INDIGO-11282219212D + -INDIGO-11302219142D 5 4 0 0 0 0 0 0 0 0999 V2000 -3.3587 -3.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -167,7 +167,7 @@ Salts and Solvents $$$$ 1,3-propanediol - -INDIGO-11282219212D + -INDIGO-11302219142D 5 4 0 0 0 0 0 0 0 0999 V2000 15.0779 -8.5508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 @@ -195,7 +195,7 @@ Salts and Solvents $$$$ 1,4-butanediol - -INDIGO-11282219212D + -INDIGO-11302219142D 6 5 0 0 0 0 0 0 0 0999 V2000 -0.3480 1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 @@ -225,7 +225,7 @@ Salts and Solvents $$$$ 1-butanol - -INDIGO-11282219212D + -INDIGO-11302219142D 5 4 0 0 0 0 0 0 0 0999 V2000 0.1714 0.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -253,7 +253,7 @@ Salts and Solvents $$$$ 1-propanol - -INDIGO-11282219212D + -INDIGO-11302219142D 4 3 0 0 0 0 0 0 0 0999 V2000 0.1714 1.2286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 @@ -279,7 +279,7 @@ Salts and Solvents $$$$ 2-butanol - -INDIGO-11282219212D + -INDIGO-11302219142D 5 4 0 0 0 0 0 0 0 0999 V2000 0.1714 1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -307,7 +307,7 @@ Salts and Solvents $$$$ 2-ethylhexanol - -INDIGO-11282219212D + -INDIGO-11302219142D 9 8 0 0 0 0 0 0 0 0999 V2000 10.7337 0.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 @@ -344,7 +344,7 @@ Salts and Solvents $$$$ isopropanol - -INDIGO-11282219212D + -INDIGO-11302219142D 4 3 0 0 0 0 0 0 0 0999 V2000 0.1714 1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -370,7 +370,7 @@ Salts and Solvents $$$$ 2-methoxyethanol - -INDIGO-11282219212D + -INDIGO-11302219142D 5 4 0 0 0 0 0 0 0 0999 V2000 0.1714 0.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -398,7 +398,7 @@ Salts and Solvents $$$$ 2-pentanol - -INDIGO-11282219212D + -INDIGO-11302219142D 6 5 0 0 0 0 0 0 0 0999 V2000 -5.1971 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -428,7 +428,7 @@ Salts and Solvents $$$$ benzyl alcohol - -INDIGO-11282219212D + -INDIGO-11302219142D 8 8 0 0 0 0 0 0 0 0999 V2000 6.1000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -463,7 +463,7 @@ Salts and Solvents $$$$ cyclohexanol - -INDIGO-11282219212D + -INDIGO-11302219142D 7 7 0 0 0 0 0 0 0 0999 V2000 4.2990 2.0175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 @@ -496,7 +496,7 @@ Salts and Solvents $$$$ ethanol - -INDIGO-11282219212D + -INDIGO-11302219142D 3 2 0 0 0 0 0 0 0 0999 V2000 0.1714 1.2286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 @@ -520,7 +520,7 @@ Salts and Solvents $$$$ ethylene glycol - -INDIGO-11282219212D + -INDIGO-11302219142D 4 3 0 0 0 0 0 0 0 0999 V2000 0.1714 1.2286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 @@ -546,7 +546,7 @@ Salts and Solvents $$$$ glycerol - -INDIGO-11282219212D + -INDIGO-11302219142D 6 5 0 0 0 0 0 0 0 0999 V2000 0.9915 2.6580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 @@ -576,7 +576,7 @@ Salts and Solvents $$$$ isoamyl alcohol - -INDIGO-11282219212D + -INDIGO-11302219142D 6 5 0 0 0 0 0 0 0 0999 V2000 0.1714 0.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -606,7 +606,7 @@ Salts and Solvents $$$$ isobutanol - -INDIGO-11282219212D + -INDIGO-11302219142D 5 4 0 0 0 0 0 0 0 0999 V2000 0.1714 1.2286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 @@ -634,7 +634,7 @@ Salts and Solvents $$$$ methanol - -INDIGO-11282219212D + -INDIGO-11302219142D 2 1 0 0 0 0 0 0 0 0999 V2000 0.0709 0.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -656,7 +656,7 @@ Salts and Solvents $$$$ t-butanol - -INDIGO-11282219212D + -INDIGO-11302219142D 5 4 0 0 0 0 0 0 0 0999 V2000 0.0709 0.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -684,7 +684,7 @@ Salts and Solvents $$$$ water - -INDIGO-11282219212D + -INDIGO-11302219142D 1 0 0 0 0 0 0 0 0 0999 V2000 0.7500 2.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 @@ -704,7 +704,7 @@ Salts and Solvents $$$$ carbon dioxide - -INDIGO-11282219212D + -INDIGO-11302219142D 3 2 0 0 0 0 0 0 0 0999 V2000 -1.2000 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -728,7 +728,7 @@ Salts and Solvents $$$$ benzene - -INDIGO-11282219212D + -INDIGO-11302219142D 6 6 0 0 0 0 0 0 0 0999 V2000 6.1000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -759,7 +759,7 @@ Salts and Solvents $$$$ cumene - -INDIGO-11282219212D + -INDIGO-11302219142D 9 9 0 0 0 0 0 0 0 0999 V2000 4.2989 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -797,7 +797,7 @@ Salts and Solvents $$$$ mesitylene - -INDIGO-11282219212D + -INDIGO-11302219142D 9 9 0 0 0 0 0 0 0 0999 V2000 1.2991 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -835,7 +835,7 @@ Salts and Solvents $$$$ toluene - -INDIGO-11282219212D + -INDIGO-11302219142D 7 7 0 0 0 0 0 0 0 0999 V2000 6.1000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -868,7 +868,7 @@ Salts and Solvents $$$$ n,n-dimethylaniline - -INDIGO-11282219212D + -INDIGO-11302219142D 9 9 0 0 0 0 0 0 0 0999 V2000 4.2989 1.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 @@ -906,7 +906,7 @@ Salts and Solvents $$$$ pyridine - -INDIGO-11282219212D + -INDIGO-11302219142D 6 6 0 0 0 0 0 0 0 0999 V2000 6.1000 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 @@ -937,7 +937,7 @@ Salts and Solvents $$$$ triethylamine - -INDIGO-11282219212D + -INDIGO-11302219142D 7 6 0 0 0 0 0 0 0 0999 V2000 1.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 @@ -969,7 +969,7 @@ Salts and Solvents $$$$ acetonitrile - -INDIGO-11282219212D + -INDIGO-11302219142D 3 2 0 0 0 0 0 0 0 0999 V2000 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -993,7 +993,7 @@ Salts and Solvents $$$$ dimethyl acetamide - -INDIGO-11282219212D + -INDIGO-11302219142D 6 5 0 0 0 0 0 0 0 0999 V2000 2.7990 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1023,7 +1023,7 @@ Salts and Solvents $$$$ dimethyl formamide - -INDIGO-11282219212D + -INDIGO-11302219142D 6 5 0 0 0 0 0 0 0 0999 V2000 2.7990 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1053,7 +1053,7 @@ Salts and Solvents $$$$ dimethyl sulfoxide - -INDIGO-11282219212D + -INDIGO-11302219142D 4 3 0 0 0 0 0 0 0 0999 V2000 1.5000 0.0000 0.0000 S 0 0 0 0 0 4 0 0 0 0 0 0 @@ -1079,7 +1079,7 @@ Salts and Solvents $$$$ dimethylpropylene urea - -INDIGO-11282219212D + -INDIGO-11302219142D 9 9 0 0 0 0 0 0 0 0999 V2000 3.4378 2.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1117,7 +1117,7 @@ Salts and Solvents $$$$ formamide - -INDIGO-11282219212D + -INDIGO-11302219142D 4 3 0 0 0 0 0 0 0 0999 V2000 0.2485 -6.0342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1143,7 +1143,7 @@ Salts and Solvents $$$$ n-methyl-2-pyrrolidone - -INDIGO-11282219212D + -INDIGO-11302219142D 7 7 0 0 0 0 0 0 0 0999 V2000 0.7500 2.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1176,7 +1176,7 @@ Salts and Solvents $$$$ n-methylformamide - -INDIGO-11282219212D + -INDIGO-11302219142D 5 4 0 0 0 0 0 0 0 0999 V2000 0.1009 0.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1204,7 +1204,7 @@ Salts and Solvents $$$$ propane nitrile - -INDIGO-11282219212D + -INDIGO-11302219142D 4 3 0 0 0 0 0 0 0 0999 V2000 6.8971 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1230,7 +1230,7 @@ Salts and Solvents $$$$ sulfolane - -INDIGO-11282219212D + -INDIGO-11302219142D 7 7 0 0 0 0 0 0 0 0999 V2000 0.7500 2.3100 0.0000 S 0 0 0 0 0 6 0 0 0 0 0 0 @@ -1263,7 +1263,7 @@ Salts and Solvents $$$$ amyl acetate - -INDIGO-11282219212D + -INDIGO-11302219142D 9 8 0 0 0 0 0 0 0 0999 V2000 5.8307 0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1300,7 +1300,7 @@ Salts and Solvents $$$$ butyl acetate - -INDIGO-11282219212D + -INDIGO-11302219142D 8 7 0 0 0 0 0 0 0 0999 V2000 7.5466 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1334,7 +1334,7 @@ Salts and Solvents $$$$ dimethyl carbonate - -INDIGO-11282219212D + -INDIGO-11302219142D 6 5 0 0 0 0 0 0 0 0999 V2000 0.5429 -0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1364,7 +1364,7 @@ Salts and Solvents $$$$ ethyl acetate - -INDIGO-11282219212D + -INDIGO-11302219142D 6 5 0 0 0 0 0 0 0 0999 V2000 2.7079 -0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1394,7 +1394,7 @@ Salts and Solvents $$$$ ethyl formate - -INDIGO-11282219212D + -INDIGO-11302219142D 6 5 0 0 0 0 0 0 0 0999 V2000 5.8087 -2.6404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1424,7 +1424,7 @@ Salts and Solvents $$$$ ethyl lactate - -INDIGO-11282219212D + -INDIGO-11302219142D 8 7 0 0 0 0 0 0 0 0999 V2000 -0.3480 1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1458,7 +1458,7 @@ Salts and Solvents $$$$ ethyl propionate - -INDIGO-11282219212D + -INDIGO-11302219142D 7 6 0 0 0 0 0 0 0 0999 V2000 -0.3480 1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1490,7 +1490,7 @@ Salts and Solvents $$$$ ethylene carbonate - -INDIGO-11282219212D + -INDIGO-11302219142D 6 6 0 0 0 0 0 0 0 0999 V2000 1.0323 3.5259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1521,7 +1521,7 @@ Salts and Solvents $$$$ isobutyl acetate - -INDIGO-11282219212D + -INDIGO-11302219142D 8 7 0 0 0 0 0 0 0 0999 V2000 4.4399 -0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1555,7 +1555,7 @@ Salts and Solvents $$$$ isopropyl acetate - -INDIGO-11282219212D + -INDIGO-11302219142D 7 6 0 0 0 0 0 0 0 0999 V2000 3.1409 -0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1587,7 +1587,7 @@ Salts and Solvents $$$$ methyl acetate - -INDIGO-11282219212D + -INDIGO-11302219142D 5 4 0 0 0 0 0 0 0 0999 V2000 0.5429 -0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1615,7 +1615,7 @@ Salts and Solvents $$$$ methyl formate - -INDIGO-11282219212D + -INDIGO-11302219142D 5 4 0 0 0 0 0 0 0 0999 V2000 1.5821 -0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1643,7 +1643,7 @@ Salts and Solvents $$$$ methyl lactate - -INDIGO-11282219212D + -INDIGO-11302219142D 7 6 0 0 0 0 0 0 0 0999 V2000 7.6971 -2.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1673,43 +1673,9 @@ methyl lactate > Salts and Solvents -$$$$ -n-butyl acetate - -INDIGO-11282219212D - - 8 7 0 0 0 0 0 0 0 0999 V2000 - 5.0894 -0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0894 1.1571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3885 -1.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7904 -1.0929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4914 -0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1924 -1.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1066 -0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4057 -1.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 6 7 1 0 0 0 0 - 7 8 1 0 0 0 0 -M STY 1 1 SUP -M SLB 1 1 1 -M SAL 1 8 1 2 3 4 5 6 7 8 -M SMT 1 n-butyl acetate -M END -> -n-butyl acetate - -> -n-butyl acetate - -> -Salts and Solvents - $$$$ n-octylacetate - -INDIGO-11282219212D + -INDIGO-11302219142D 12 11 0 0 0 0 0 0 0 0999 V2000 7.7009 4.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1752,7 +1718,7 @@ Salts and Solvents $$$$ propyl acetate - -INDIGO-11282219212D + -INDIGO-11302219142D 7 6 0 0 0 0 0 0 0 0999 V2000 6.3403 -0.1607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1784,7 +1750,7 @@ Salts and Solvents $$$$ propylene carbonate - -INDIGO-11282219212D + -INDIGO-11302219142D 7 7 0 0 0 0 0 0 0 0999 V2000 0.5661 -1.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1817,7 +1783,7 @@ Salts and Solvents $$$$ t-butyl acetate - -INDIGO-11282219212D + -INDIGO-11302219142D 8 7 0 0 0 0 0 0 0 0999 V2000 6.0125 -7.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1851,7 +1817,7 @@ Salts and Solvents $$$$ 1,2-dimethoxyethane - -INDIGO-11282219212D + -INDIGO-11302219142D 6 5 0 0 0 0 0 0 0 0999 V2000 -0.0857 0.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1881,7 +1847,7 @@ Salts and Solvents $$$$ 1,4-dioxane - -INDIGO-11282219212D + -INDIGO-11302219142D 6 6 0 0 0 0 0 0 0 0999 V2000 3.9490 -2.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1912,7 +1878,7 @@ Salts and Solvents $$$$ 2-methyl tetrahydrofuran - -INDIGO-11282219212D + -INDIGO-11302219142D 6 6 0 0 0 0 0 0 0 0999 V2000 0.7500 2.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1943,7 +1909,7 @@ Salts and Solvents $$$$ anisole - -INDIGO-11282219212D + -INDIGO-11302219142D 8 8 0 0 0 0 0 0 0 0999 V2000 6.1000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1978,7 +1944,7 @@ Salts and Solvents $$$$ butyl carbitol - -INDIGO-11282219212D + -INDIGO-11302219142D 11 10 0 0 0 0 0 0 0 0999 V2000 -0.2227 -3.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -2019,7 +1985,7 @@ Salts and Solvents $$$$ cyclopentyl methyl ether - -INDIGO-11282219212D + -INDIGO-11302219142D 7 7 0 0 0 0 0 0 0 0999 V2000 6.1000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 @@ -2052,7 +2018,7 @@ Salts and Solvents $$$$ dibutyl ether - -INDIGO-11282219212D + -INDIGO-11302219142D 9 8 0 0 0 0 0 0 0 0999 V2000 5.4509 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -2089,7 +2055,7 @@ Salts and Solvents $$$$ diethyl ether - -INDIGO-11282219212D + -INDIGO-11302219142D 5 4 0 0 0 0 0 0 0 0999 V2000 6.1000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 @@ -2117,7 +2083,7 @@ Salts and Solvents $$$$ diethylene glycol - -INDIGO-11282219212D + -INDIGO-11302219142D 7 6 0 0 0 0 0 0 0 0999 V2000 7.7875 -1.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -2149,7 +2115,7 @@ Salts and Solvents $$$$ diglyme - -INDIGO-11282219212D + -INDIGO-11302219142D 9 8 0 0 0 0 0 0 0 0999 V2000 -0.0857 0.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -2186,7 +2152,7 @@ Salts and Solvents $$$$ diisopropyl ether - -INDIGO-11282219212D + -INDIGO-11302219142D 7 6 0 0 0 0 0 0 0 0999 V2000 5.5971 2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -2218,7 +2184,7 @@ Salts and Solvents $$$$ dimethyl ether - -INDIGO-11282219212D + -INDIGO-11302219142D 3 2 0 0 0 0 0 0 0 0999 V2000 4.2989 -0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 @@ -2242,7 +2208,7 @@ Salts and Solvents $$$$ diphenyl ether - -INDIGO-11282219212D + -INDIGO-11302219142D 13 14 0 0 0 0 0 0 0 0999 V2000 7.1190 1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 @@ -2289,7 +2255,7 @@ Salts and Solvents $$$$ ethoxybenzene - -INDIGO-11282219212D + -INDIGO-11302219142D 9 9 0 0 0 0 0 0 0 0999 V2000 0.0000 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -2327,7 +2293,7 @@ Salts and Solvents $$$$ methyl t-butyl ether - -INDIGO-11282219212D + -INDIGO-11302219142D 6 5 0 0 0 0 0 0 0 0999 V2000 6.1000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 @@ -2357,7 +2323,7 @@ Salts and Solvents $$$$ t-amyl methyl ether - -INDIGO-11282219212D + -INDIGO-11302219142D 7 6 0 0 0 0 0 0 0 0999 V2000 6.8972 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 @@ -2389,7 +2355,7 @@ Salts and Solvents $$$$ t-butylethyl ether - -INDIGO-11282219212D + -INDIGO-11302219142D 7 6 0 0 0 0 0 0 0 0999 V2000 2.3688 -7.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -2421,7 +2387,7 @@ Salts and Solvents $$$$ tetrahydrofuran - -INDIGO-11282219212D + -INDIGO-11302219142D 5 5 0 0 0 0 0 0 0 0999 V2000 0.7500 2.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 @@ -2450,7 +2416,7 @@ Salts and Solvents $$$$ triethylene glycol - -INDIGO-11282219212D + -INDIGO-11302219142D 10 9 0 0 0 0 0 0 0 0999 V2000 4.1520 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 @@ -2489,7 +2455,7 @@ Salts and Solvents $$$$ 1,2,4-trichlorobenzene - -INDIGO-11282219212D + -INDIGO-11302219142D 9 9 0 0 0 0 0 0 0 0999 V2000 2.2506 -3.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -2527,7 +2493,7 @@ Salts and Solvents $$$$ 1,2-dichlorobenzene - -INDIGO-11282219212D + -INDIGO-11302219142D 8 8 0 0 0 0 0 0 0 0999 V2000 0.9558 -0.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -2562,7 +2528,7 @@ Salts and Solvents $$$$ 1,2-dichloroethane - -INDIGO-11282219212D + -INDIGO-11302219142D 4 3 0 0 0 0 0 0 0 0999 V2000 -0.2571 0.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -2588,7 +2554,7 @@ Salts and Solvents $$$$ 2,2,2-trifluoroethanol - -INDIGO-11282219212D + -INDIGO-11302219142D 6 5 0 0 0 0 0 0 0 0999 V2000 2.3661 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 @@ -2618,7 +2584,7 @@ Salts and Solvents $$$$ 2,3,4-trifluorotoluene - -INDIGO-11282219212D + -INDIGO-11302219142D 10 10 0 0 0 0 0 0 0 0999 V2000 4.0898 1.7173 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 @@ -2658,7 +2624,7 @@ Salts and Solvents $$$$ carbon tetrachloride - -INDIGO-11282219212D + -INDIGO-11302219142D 5 4 0 0 0 0 0 0 0 0999 V2000 6.1000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -2686,7 +2652,7 @@ Salts and Solvents $$$$ chloroacetic acid - -INDIGO-11282219212D + -INDIGO-11302219142D 5 4 0 0 0 0 0 0 0 0999 V2000 9.0626 -7.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -2714,7 +2680,7 @@ Salts and Solvents $$$$ chlorobenzene - -INDIGO-11282219212D + -INDIGO-11302219142D 7 7 0 0 0 0 0 0 0 0999 V2000 6.1000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -2747,7 +2713,7 @@ Salts and Solvents $$$$ chloroform - -INDIGO-11282219212D + -INDIGO-11302219142D 5 4 0 0 0 0 0 0 0 0999 V2000 6.1000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -2775,7 +2741,7 @@ Salts and Solvents $$$$ dichloromethane - -INDIGO-11282219212D + -INDIGO-11302219142D 5 4 0 0 0 0 0 0 0 0999 V2000 6.1000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -2803,7 +2769,7 @@ Salts and Solvents $$$$ fluorobenzene - -INDIGO-11282219212D + -INDIGO-11302219142D 7 7 0 0 0 0 0 0 0 0999 V2000 1.2991 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 @@ -2836,7 +2802,7 @@ Salts and Solvents $$$$ perfluorocyclic ether - -INDIGO-11282219212D + -INDIGO-11302219142D 25 25 0 0 0 0 0 0 0 0999 V2000 -1.9038 -6.0746 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 @@ -2908,7 +2874,7 @@ Salts and Solvents $$$$ perfluorocyclohexane - -INDIGO-11282219212D + -INDIGO-11302219142D 18 18 0 0 0 0 0 0 0 0999 V2000 7.8482 2.0490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 @@ -2965,7 +2931,7 @@ Salts and Solvents $$$$ perfluorohexane - -INDIGO-11282219212D + -INDIGO-11302219142D 20 19 0 0 0 0 0 0 0 0999 V2000 6.1472 0.9240 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 @@ -3025,7 +2991,7 @@ Salts and Solvents $$$$ perfluorotoluene - -INDIGO-11282219212D + -INDIGO-11302219142D 15 15 0 0 0 0 0 0 0 0999 V2000 3.0000 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 @@ -3075,7 +3041,7 @@ Salts and Solvents $$$$ trichloroacetic acid - -INDIGO-11282219212D + -INDIGO-11302219142D 7 6 0 0 0 0 0 0 0 0999 V2000 4.3154 -3.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -3107,7 +3073,7 @@ Salts and Solvents $$$$ trichloroacetonitrile - -INDIGO-11282219212D + -INDIGO-11302219142D 6 5 0 0 0 0 0 0 0 0999 V2000 4.5000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 @@ -3137,7 +3103,7 @@ Salts and Solvents $$$$ trifluoroacetic acid - -INDIGO-11282219212D + -INDIGO-11302219142D 7 6 0 0 0 0 0 0 0 0999 V2000 1.0500 -4.9991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 @@ -3169,7 +3135,7 @@ Salts and Solvents $$$$ trifluoromethylbenzene - -INDIGO-11282219212D + -INDIGO-11302219142D 10 10 0 0 0 0 0 0 0 0999 V2000 6.1000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -3209,7 +3175,7 @@ Salts and Solvents $$$$ 2-methylpentane - -INDIGO-11282219212D + -INDIGO-11302219142D 6 5 0 0 0 0 0 0 0 0999 V2000 0.5471 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -3239,7 +3205,7 @@ Salts and Solvents $$$$ cis-decalin - -INDIGO-11282219212D + -INDIGO-11302219142D 12 13 0 0 1 0 0 0 0 0999 V2000 2.6130 -0.7481 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 @@ -3284,7 +3250,7 @@ Salts and Solvents $$$$ cyclohexane - -INDIGO-11282219212D + -INDIGO-11302219142D 6 6 0 0 0 0 0 0 0 0999 V2000 3.9490 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -3315,7 +3281,7 @@ Salts and Solvents $$$$ isooctane - -INDIGO-11282219212D + -INDIGO-11302219142D 8 7 0 0 0 0 0 0 0 0999 V2000 4.6062 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -3349,7 +3315,7 @@ Salts and Solvents $$$$ methylcyclohexane - -INDIGO-11282219212D + -INDIGO-11302219142D 7 7 0 0 0 0 0 0 0 0999 V2000 3.9490 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -3382,7 +3348,7 @@ Salts and Solvents $$$$ methylcyclopentane - -INDIGO-11282219212D + -INDIGO-11302219142D 6 6 0 0 0 0 0 0 0 0999 V2000 4.2136 0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -3413,7 +3379,7 @@ Salts and Solvents $$$$ heptane - -INDIGO-11282219212D + -INDIGO-11302219142D 7 6 0 0 0 0 0 0 0 0999 V2000 4.6062 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -3445,7 +3411,7 @@ Salts and Solvents $$$$ hexane - -INDIGO-11282219212D + -INDIGO-11302219142D 6 5 0 0 0 0 0 0 0 0999 V2000 4.6062 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -3475,7 +3441,7 @@ Salts and Solvents $$$$ pentane - -INDIGO-11282219212D + -INDIGO-11302219142D 5 4 0 0 0 0 0 0 0 0999 V2000 2.5624 -4.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -3503,7 +3469,7 @@ Salts and Solvents $$$$ 2-pentanone - -INDIGO-11282219212D + -INDIGO-11302219142D 6 5 0 0 0 0 0 0 0 0999 V2000 -1.5971 -4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -3533,7 +3499,7 @@ Salts and Solvents $$$$ 3-pentanone - -INDIGO-11282219212D + -INDIGO-11302219142D 6 5 0 0 0 0 0 0 0 0999 V2000 2.6558 5.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -3563,7 +3529,7 @@ Salts and Solvents $$$$ acetone - -INDIGO-11282219212D + -INDIGO-11302219142D 4 3 0 0 0 0 0 0 0 0999 V2000 0.0571 0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -3589,7 +3555,7 @@ Salts and Solvents $$$$ cyclohexanone - -INDIGO-11282219212D + -INDIGO-11302219142D 7 7 0 0 0 0 0 0 0 0999 V2000 0.0571 0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -3622,7 +3588,7 @@ Salts and Solvents $$$$ cyclopentanone - -INDIGO-11282219212D + -INDIGO-11302219142D 6 6 0 0 0 0 0 0 0 0999 V2000 1.0323 3.5259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 @@ -3653,7 +3619,7 @@ Salts and Solvents $$$$ methyl ethyl ketone - -INDIGO-11282219212D + -INDIGO-11302219142D 5 4 0 0 0 0 0 0 0 0999 V2000 0.0571 0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -3681,7 +3647,7 @@ Salts and Solvents $$$$ methyl isobutyl ketone - -INDIGO-11282219212D + -INDIGO-11302219142D 7 6 0 0 0 0 0 0 0 0999 V2000 0.0571 0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -3713,7 +3679,7 @@ Salts and Solvents $$$$ carbon disulfide - -INDIGO-11282219212D + -INDIGO-11302219142D 3 2 0 0 0 0 0 0 0 0999 V2000 5.7990 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 @@ -3737,7 +3703,7 @@ Salts and Solvents $$$$ nitromethane - -INDIGO-11282219212D + -INDIGO-11302219142D 4 3 0 0 0 0 0 0 0 0999 V2000 1.5009 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -3764,7 +3730,7 @@ Salts and Solvents $$$$ o-xylene - -INDIGO-11282219212D + -INDIGO-11302219142D 8 8 0 0 0 0 0 0 0 0999 V2000 -2.1500 4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -3799,7 +3765,7 @@ Salts and Solvents $$$$ m-xylene - -INDIGO-11282219212D + -INDIGO-11302219142D 8 8 0 0 0 0 0 0 0 0999 V2000 -2.1500 4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -3834,7 +3800,7 @@ Salts and Solvents $$$$ p-xylene - -INDIGO-11282219212D + -INDIGO-11302219142D 8 8 0 0 0 0 0 0 0 0999 V2000 -2.1500 4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -3868,823 +3834,158 @@ p-xylene Salts and Solvents $$$$ -water - -INDIGO-11282219212D - - 1 0 0 0 0 0 0 0 0 0999 V2000 - 0.0414 0.0483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -M STY 1 1 SUP -M SLB 1 1 1 -M SAL 1 1 1 -M SMT 1 H2O -M END -> -water - -> -H2O - -> -Salts and Solvents - -$$$$ -methanol - -INDIGO-11282219212D - - 2 1 0 0 0 0 0 0 0 0999 V2000 - 0.0007 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 -M STY 1 1 SUP -M SLB 1 1 1 -M SAL 1 2 1 2 -M SMT 1 MeOH -M END -> -methanol - -> -MeOH - -> -Salts and Solvents - -$$$$ -acetonitrile - -INDIGO-11282219212D - - 3 2 0 0 0 0 0 0 0 0999 V2000 - 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0007 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5993 1.4996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 3 0 0 0 0 -M STY 1 1 SUP -M SLB 1 1 1 -M SAL 1 3 1 2 3 -M SMT 1 ACN -M END -> -acetonitrile - -> -ACN - -> -Salts and Solvents - -$$$$ -ethanol - -INDIGO-11282219212D - - 3 2 0 0 0 0 0 0 0 0999 V2000 - 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0007 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5993 0.0004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 -M STY 1 1 SUP -M SLB 1 1 1 -M SAL 1 3 1 2 3 -M SMT 1 EtOH -M END -> -ethanol - -> -EtOH - -> -Salts and Solvents - -$$$$ -acetone - -INDIGO-11282219212D - - 4 3 0 0 0 0 0 0 0 0999 V2000 - -0.1931 0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4828 -1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2655 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1655 0.6724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 2 0 0 0 0 -M STY 1 1 SUP -M SLB 1 1 1 -M SAL 1 4 1 2 3 4 -M SMT 1 Acetone -M END -> -acetone - -> -Acetone - -> -Salts and Solvents - -$$$$ -acetic acid - -INDIGO-11282219212D - - 4 3 0 0 0 0 0 0 0 0999 V2000 - 0.2897 -0.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2690 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7034 1.1310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0862 -0.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 2 0 0 0 0 -M STY 1 1 SUP -M SLB 1 1 1 -M SAL 1 4 1 2 3 4 -M SMT 1 AcOH -M END -> -acetic acid - -> -AcOH - -> -Salts and Solvents - -$$$$ -isopropanol - -INDIGO-11282219212D +DIPEA + -INDIGO-11302219142D - 4 3 0 0 0 0 0 0 0 0999 V2000 - 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0007 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5993 0.0004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9 8 0 0 0 0 0 0 0 0999 V2000 + -1.5490 7.3145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5490 8.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8481 6.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2500 6.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1471 7.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8481 5.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0490 7.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2500 5.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8481 9.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 2 9 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 -M SAL 1 4 1 2 3 4 -M SMT 1 IPA -M END -> -isopropanol - -> -IPA - -> -Salts and Solvents - -$$$$ -nitromethane - -INDIGO-11282219212D - - 4 3 0 0 0 0 0 0 0 0999 V2000 - 1.3000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0007 0.0004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5993 0.0004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 -M CHG 2 1 1 3 -1 -M STY 1 1 SUP -M SLB 1 1 1 -M SAL 1 4 1 2 3 4 -M SMT 1 CH3NO2, MeNO2 +M SAL 1 8 1 2 3 4 5 6 7 8 +M SAL 1 1 9 +M SMT 1 DIPEA M END > -nitromethane +n,n-diisopropylethylamine > -CH3NO2, MeNO2 +DIPEA > Salts and Solvents $$$$ -ethylene glycol - -INDIGO-11282219212D +1,5-diazabicyclo[5.4.0]undec-7-ene + -INDIGO-11302219142D - 4 3 0 0 0 0 0 0 0 0999 V2000 - 0.0007 0.0004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8993 0.7496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11 12 0 0 0 0 0 0 0 0999 V2000 + 1.6852 -0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3514 1.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3515 1.0777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6852 -0.3847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1695 -0.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7175 -2.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7822 -3.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 -2.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7500 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7500 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 3 0 0 0 + 10 5 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 1 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 -M SAL 1 4 1 2 3 4 -M SMT 1 Ethylene glycol +M SAL 1 8 1 2 3 4 5 6 7 8 +M SAL 1 3 9 10 11 +M SMT 1 DBU M END > -ethylene glycol +1,5-diazabicyclo[5.4.0]undec-7-ene > -Ethylene glycol +DBU > Salts and Solvents $$$$ -2-butanone - -INDIGO-11282219212D +hexamethylphosphoramide + -INDIGO-11302219142D - 5 4 0 0 0 0 0 0 0 0999 V2000 - 2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0007 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8993 0.7496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11 10 0 0 0 0 0 0 0 0999 V2000 + 2.3174 -0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6235 -1.9903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8900 -0.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5935 -3.2519 0.0000 P 0 0 0 0 0 5 0 0 0 0 0 0 + 3.5935 -4.7619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0831 -3.2205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0654 -4.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1687 -1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1521 -3.2278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3934 -4.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0626 -2.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 - 3 4 1 0 0 0 0 - 2 5 2 0 0 0 0 + 2 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 4 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 -M SAL 1 5 1 2 3 4 5 -M SMT 1 2-Butanone +M SAL 1 8 1 2 3 4 5 6 7 8 +M SAL 1 3 9 10 11 +M SMT 1 HMPA M END > -2-butanone +hexamethylphosphoramide > -2-Butanone +HMPA > Salts and Solvents $$$$ -t-butyl alcohol - -INDIGO-11282219212D +hexamethylphosphorous triamide + -INDIGO-11302219142D - 5 4 0 0 0 0 0 0 0 0999 V2000 - 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10 9 0 0 0 0 0 0 0 0999 V2000 0.0007 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5993 0.0004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6000 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1992 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6031 -1.5008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9032 -2.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3053 -2.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 1 5 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 4 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 -M SAL 1 5 1 2 3 4 5 -M SMT 1 t-BuOH +M SAL 1 8 1 2 3 4 5 6 7 8 +M SAL 1 2 9 10 +M SMT 1 HMPT M END > -t-butyl alcohol - -> -t-BuOH - -> -Salts and Solvents - -$$$$ -2-butanol - -INDIGO-11282219212D - - 5 4 0 0 0 0 0 0 0 0999 V2000 - 2.6000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0007 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8993 0.7496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 1 0 0 0 0 - 2 5 1 0 0 0 0 -M STY 1 1 SUP -M SLB 1 1 1 -M SAL 1 5 1 2 3 4 5 -M SMT 1 2-BuOH -M END -> -2-butanol - -> -2-BuOH - -> -Salts and Solvents - -$$$$ -1-butanol - -INDIGO-11282219212D - - 5 4 0 0 0 0 0 0 0 0999 V2000 - 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0007 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1992 0.0004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 1 0 0 0 0 - 1 5 1 0 0 0 0 -M STY 1 1 SUP -M SLB 1 1 1 -M SAL 1 5 1 2 3 4 5 -M SMT 1 1-BuOH -M END -> -1-butanol - -> -1-BuOH - -> -Salts and Solvents - -$$$$ -pyridine - -INDIGO-11282219212D - - 6 6 0 0 0 0 0 0 0 0999 V2000 - 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 3 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 3 0 0 0 - 4 5 1 0 0 0 0 - 5 6 2 3 0 0 0 - 1 6 1 0 0 0 0 -M STY 1 1 SUP -M SLB 1 1 1 -M SAL 1 6 1 2 3 4 5 6 -M SMT 1 py -M END -> -pyridine - -> -py - -> -Salts and Solvents - -$$$$ -hexane - -INDIGO-11282219212D - - 6 5 0 0 0 0 0 0 0 0999 V2000 - -0.6345 0.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6345 -0.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8414 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8414 0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1310 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1310 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 3 5 1 0 0 0 0 - 4 6 1 0 0 0 0 -M STY 1 1 SUP -M SLB 1 1 1 -M SAL 1 6 1 2 3 4 5 6 -M SMT 1 Hexane -M END -> -hexane - -> -Hexane - -> -Salts and Solvents - -$$$$ -ethyl acetate - -INDIGO-11282219212D - - 6 5 0 0 0 0 0 0 0 0999 V2000 - 0.0828 0.7103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2448 0.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2138 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4517 -1.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3759 1.0655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5586 0.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 5 2 0 0 0 0 - 3 6 1 0 0 0 0 -M STY 1 1 SUP -M SLB 1 1 1 -M SAL 1 6 1 2 3 4 5 6 -M SMT 1 EtOAc -M END -> -ethyl acetate - -> -EtOAc - -> -Salts and Solvents - -$$$$ -1,4-dioxane - -INDIGO-11282219212D - - 6 6 0 0 0 0 0 0 0 0999 V2000 - 1.2990 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2990 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 1 6 1 0 0 0 0 -M STY 1 1 SUP -M SLB 1 1 1 -M SAL 1 6 1 2 3 4 5 6 -M SMT 1 1,4-Dioxane, dioxane -M END -> -1,4-dioxane - -> -1,4-Dioxane, dioxane - -> -Salts and Solvents - -$$$$ -heptane - -INDIGO-11282219212D - - 7 6 0 0 0 0 0 0 0 0999 V2000 - 0.0007 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7992 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 6 7 1 0 0 0 0 -M STY 1 1 SUP -M SLB 1 1 1 -M SAL 1 7 1 2 3 4 5 6 7 -M SMT 1 Heptane -M END -> -heptane - -> -Heptane - -> -Salts and Solvents - -$$$$ -triethyl amine - -INDIGO-11282219212D - - 7 6 0 0 0 0 0 0 0 0999 V2000 - 2.5969 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2968 -2.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0007 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1992 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 3 4 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 7 1 0 0 0 0 - 3 7 1 0 0 0 0 - 1 7 1 0 0 0 0 -M STY 1 1 SUP -M SLB 1 1 1 -M SAL 1 7 1 2 3 4 5 6 7 -M SMT 1 Et3N -M END -> -triethyl amine - -> -Et3N - -> -Salts and Solvents - -$$$$ -trifluoroacetic acid - -INDIGO-11282219212D - - 7 6 0 0 0 0 0 0 0 0999 V2000 - -0.3552 0.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0655 0.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7621 -0.2276 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1690 -1.3448 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7828 1.4414 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7310 1.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8448 -1.0655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 1 5 1 0 0 0 0 - 2 6 1 0 0 0 0 - 2 7 2 0 0 0 0 -M STY 1 1 SUP -M SLB 1 1 1 -M SAL 1 7 1 2 3 4 5 6 7 -M SMT 1 TFA -M END -> -trifluoroacetic acid - -> -TFA - -> -Salts and Solvents - -$$$$ -chloroform - -INDIGO-11282219212D - - 4 3 0 0 0 0 0 0 0 0999 V2000 - 0.0007 0.0004 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5993 0.0004 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3000 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 1 0 0 0 0 -M STY 1 1 SUP -M SLB 1 1 1 -M SAL 1 4 1 2 3 4 -M SMT 1 CHCl3 -M END -> -chloroform - -> -CHCl3 - -> -Salts and Solvents - -$$$$ -n,n-diisopropylethylamine - -INDIGO-11282219212D - - 9 8 0 0 0 0 0 0 0 0999 V2000 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 4 6 1 0 0 0 0 - 3 7 1 0 0 0 0 - 7 8 1 0 0 0 0 - 7 9 1 0 0 0 0 -M STY 1 1 SUP -M SLB 1 1 1 -M SAL 1 8 1 2 3 4 5 6 7 8 -M SAL 1 1 9 -M SMT 1 DIPEA -M END -> -n,n-diisopropylethylamine - -> -DIPEA - -> -Salts and Solvents - -$$$$ -carbon tetrachloride - -INDIGO-11282219212D - - 5 4 0 0 0 0 0 0 0 0999 V2000 - 0.0007 0.0004 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5993 0.0004 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3000 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3000 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 5 1 0 0 0 0 -M STY 1 1 SUP -M SLB 1 1 1 -M SAL 1 5 1 2 3 4 5 -M SMT 1 CCl4 -M END -> -carbon tetrachloride - -> -CCl4 - -> -Salts and Solvents - -$$$$ -1,2-dimethoxy- ethane - -INDIGO-11282219212D - - 6 5 0 0 0 0 0 0 0 0999 V2000 - 0.0007 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4992 0.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 1 0 0 0 0 -M STY 1 1 SUP -M SLB 1 1 1 -M SAL 1 6 1 2 3 4 5 6 -M SMT 1 DME -M END -> -1,2-dimethoxy- ethane - -> -DME - -> -Salts and Solvents - -$$$$ -1,5-diazabicyclo[5.4.0]undec-7-ene - -INDIGO-11282219212D - - 11 12 0 0 0 0 0 0 0 0999 V2000 - 1.6852 -0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3514 1.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0000 1.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3515 1.0777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6852 -0.3847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1695 -0.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7175 -2.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7822 -3.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2990 -2.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7500 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7500 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 6 7 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 2 3 0 0 0 - 10 5 1 0 0 0 0 - 10 11 1 0 0 0 0 - 11 1 1 0 0 0 0 -M STY 1 1 SUP -M SLB 1 1 1 -M SAL 1 8 1 2 3 4 5 6 7 8 -M SAL 1 3 9 10 11 -M SMT 1 DBU -M END -> -1,5-diazabicyclo[5.4.0]undec-7-ene - -> -DBU - -> -Salts and Solvents - -$$$$ -glycerin - -INDIGO-11282219212D - - 6 5 0 0 0 0 0 0 0 0999 V2000 - 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0007 0.0004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1992 0.0004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 1 6 1 0 0 0 0 -M STY 1 1 SUP -M SLB 1 1 1 -M SAL 1 6 1 2 3 4 5 6 -M SMT 1 Glycerine -M END -> -glycerin - -> -Glycerine - -> -Salts and Solvents - -$$$$ -hexamethylphosphoramide - -INDIGO-11282219212D - - 11 10 0 0 0 0 0 0 0 0999 V2000 - 2.6002 -1.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6218 -2.1736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6124 -1.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5983 -3.1603 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5983 -4.3414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7634 -3.1358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5317 -3.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6125 -2.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4709 -3.1415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8775 -4.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6188 -2.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 6 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 8 1 0 0 0 0 - 4 9 1 0 0 0 0 - 9 10 1 0 0 0 0 - 9 11 1 0 0 0 0 -M STY 1 1 SUP -M SLB 1 1 1 -M SAL 1 8 1 2 3 4 5 6 7 8 -M SAL 1 3 9 10 11 -M SMT 1 HMPA -M END -> -hexamethylphosphoramide - -> -HMPA - -> -Salts and Solvents - -$$$$ -hexamethylphosphorous triamide - -INDIGO-11282219212D - - 10 9 0 0 0 0 0 0 0 0999 V2000 - 0.0007 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6000 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1992 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6031 -1.5008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9032 -2.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3053 -2.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 7 1 0 0 0 0 - 4 8 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 10 1 0 0 0 0 -M STY 1 1 SUP -M SLB 1 1 1 -M SAL 1 8 1 2 3 4 5 6 7 8 -M SAL 1 2 9 10 -M SMT 1 HMPT -M END -> -hexamethylphosphorous triamide +hexamethylphosphorous triamide > HMPT @@ -4692,72 +3993,9 @@ HMPT > Salts and Solvents -$$$$ -methyl t-butyl ether - -INDIGO-11282219212D - - 6 5 0 0 0 0 0 0 0 0999 V2000 - 0.0007 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0011 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8993 0.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 5 6 1 0 0 0 0 -M STY 1 1 SUP -M SLB 1 1 1 -M SAL 1 6 1 2 3 4 5 6 -M SMT 1 MTBE -M END -> -methyl t-butyl ether - -> -MTBE - -> -Salts and Solvents - -$$$$ -n-methyl-2-pyrrolidinone - -INDIGO-11282219212D - - 7 7 0 0 0 0 0 0 0 0999 V2000 - 1.6317 -2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7500 -1.0323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6317 -2.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 6 2 1 0 0 0 0 - 6 7 2 0 0 0 0 -M STY 1 1 SUP -M SLB 1 1 1 -M SAL 1 7 1 2 3 4 5 6 7 -M SMT 1 NMP -M END -> -n-methyl-2-pyrrolidinone - -> -NMP - -> -Salts and Solvents - $$$$ heavy water - -INDIGO-11282219212D + -INDIGO-11302219142D 3 2 0 0 0 0 0 0 0 0999 V2000 0.0007 0.0004 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/packages/ketcher-core/src/domain/entities/sgroup.ts b/packages/ketcher-core/src/domain/entities/sgroup.ts index 8f88b1a1a9..f85b7192fe 100644 --- a/packages/ketcher-core/src/domain/entities/sgroup.ts +++ b/packages/ketcher-core/src/domain/entities/sgroup.ts @@ -217,10 +217,10 @@ export class SGroup { return Vec2.diff(sgroup.pp, sgroup.bracketBox.p1) } - static isSaltOrSolvent(molecule: Struct): boolean { - const saltsAndSolventsProvider = SaltsAndSolventsProvider.getInstance(); - const saltsAndSolvents = saltsAndSolventsProvider.getSaltsAndSolventsList(); - return saltsAndSolvents.some(({ name }) => name === molecule.name) + static isSaltOrSolvent(moleculeName: string): boolean { + const saltsAndSolventsProvider = SaltsAndSolventsProvider.getInstance() + const saltsAndSolvents = saltsAndSolventsProvider.getSaltsAndSolventsList() + return saltsAndSolvents.some(({ name }) => name === moleculeName) } static filterAtoms(atoms: any, map: any) { diff --git a/packages/ketcher-core/src/domain/helpers/saltsAndSolventsProvider.ts b/packages/ketcher-core/src/domain/helpers/saltsAndSolventsProvider.ts index 12dc1c3c26..bfacfdd3d9 100644 --- a/packages/ketcher-core/src/domain/helpers/saltsAndSolventsProvider.ts +++ b/packages/ketcher-core/src/domain/helpers/saltsAndSolventsProvider.ts @@ -13,29 +13,28 @@ * See the License for the specific language governing permissions and * limitations under the License. ***************************************************************************/ - import { Struct } from '../entities' +import { Struct } from '../entities' - export class SaltsAndSolventsProvider { - // eslint-disable-next-line no-use-before-define - private static instance: SaltsAndSolventsProvider - saltsAndSolventsList: Struct[] - constructor() { - this.saltsAndSolventsList = [] - } - - public static getInstance(): SaltsAndSolventsProvider { - if (!SaltsAndSolventsProvider.instance) { - SaltsAndSolventsProvider.instance = new SaltsAndSolventsProvider() - } - return SaltsAndSolventsProvider.instance - } - - public getSaltsAndSolventsList() { - return this.saltsAndSolventsList - } - - public setSaltsAndSolventsList(list: Struct[]): void { - this.saltsAndSolventsList = list - } - } - \ No newline at end of file +export class SaltsAndSolventsProvider { + // eslint-disable-next-line no-use-before-define + private static instance: SaltsAndSolventsProvider + saltsAndSolventsList: Struct[] + constructor() { + this.saltsAndSolventsList = [] + } + + public static getInstance(): SaltsAndSolventsProvider { + if (!SaltsAndSolventsProvider.instance) { + SaltsAndSolventsProvider.instance = new SaltsAndSolventsProvider() + } + return SaltsAndSolventsProvider.instance + } + + public getSaltsAndSolventsList() { + return this.saltsAndSolventsList + } + + public setSaltsAndSolventsList(list: Struct[]): void { + this.saltsAndSolventsList = list + } +} diff --git a/packages/ketcher-react/src/script/editor/tool/select.ts b/packages/ketcher-react/src/script/editor/tool/select.ts index c401bf6b86..0dfc2174df 100644 --- a/packages/ketcher-react/src/script/editor/tool/select.ts +++ b/packages/ketcher-react/src/script/editor/tool/select.ts @@ -27,7 +27,8 @@ import { getItemsToFuse, FunctionalGroup, fromSimpleObjectResizing, - fromArrowResizing + fromArrowResizing, + ReStruct } from 'ketcher-core' import LassoHelper from './helper/lasso' @@ -373,6 +374,16 @@ class SelectTool { if (dragCtx && dragCtx.stopTapping) dragCtx.stopTapping() + const possibleSaltOrSolvent = struct.sgroups.get(actualSgroupId) + if (SGroup.isSaltOrSolvent(possibleSaltOrSolvent?.item.data.name)) { + preventSaltAndSolventsMerge(struct, dragCtx, editor) + delete this.dragCtx + if (this.#lassoHelper.running()) { + this.selectElementsOnCanvas(newSelected, editor, event) + } + return true + } + if (dragCtx && dragCtx.item) { dragCtx.action = dragCtx.action ? fromItemsFuse(struct, dragCtx.mergeItems).mergeWith(dragCtx.action) @@ -558,6 +569,20 @@ class SelectTool { this.editor.hover(null) } + + selectElementsOnCanvas( + elements: { atoms: any[]; bonds: any[] }, + editor: Editor, + event + ) { + const sel = + elements.atoms.length > 0 + ? selMerge(this.#lassoHelper.end(), elements, false) + : this.#lassoHelper.end() + editor.selection( + !event.shiftKey ? sel : selMerge(sel, editor.selection(), false) + ) + } } function closestToSel(ci) { @@ -591,4 +616,24 @@ function uniqArray(dest, add, reversible: boolean) { }, []) } +/** + * Salts and Solvents are kind of special structures: + * they can not be merged with other structures and are always standalone + */ +function preventSaltAndSolventsMerge( + struct: ReStruct, + dragCtx, + editor: Editor +) { + const action = dragCtx.action + ? fromItemsFuse(struct, null).mergeWith(dragCtx.action) + : fromItemsFuse(struct, null) + editor.hover(null) + editor.selection(null) + editor.update(action) + editor.event.message.dispatch({ + info: false + }) +} + export default SelectTool diff --git a/packages/ketcher-react/src/script/editor/tool/template.ts b/packages/ketcher-react/src/script/editor/tool/template.ts index bd3db93280..288b931d29 100644 --- a/packages/ketcher-react/src/script/editor/tool/template.ts +++ b/packages/ketcher-react/src/script/editor/tool/template.ts @@ -24,6 +24,8 @@ import { getItemsToFuse, FunctionalGroup, SGroup, + ReStruct, + Struct } from 'ketcher-core' import utils from '../shared/utils' @@ -394,21 +396,13 @@ class TemplateTool { let action let pasteItems = null - if (SGroup.isSaltOrSolvent(this.template.molecule)) { - [action] = fromTemplateOnCanvas( - restruct, - this.template, - dragCtx.xy0, - 0 - ) - this.editor.update(action) - this.editor.selection(null) - this.editor.hover(null) - return + if (SGroup.isSaltOrSolvent(this.template.molecule.name)) { + preventSaltAndSolventsMerge(restruct, this.template, dragCtx, this.editor) + return true } if (!dragCtx.action) { - if (!ci || SGroup.isSaltOrSolvent(this.template)) { + if (!ci) { // ci.type == 'Canvas' ;[action, pasteItems] = fromTemplateOnCanvas( restruct, @@ -502,6 +496,25 @@ class TemplateTool { } } +/** + * Salts and Solvents are kind of special structures: + * they can not be merged with other structures and are always standalone + */ +function preventSaltAndSolventsMerge( + restruct: ReStruct, + template: Struct, + dragCtx, + editor: Editor +) { + const [action] = fromTemplateOnCanvas(restruct, template, dragCtx.xy0, 0) + editor.update(action) + editor.selection(null) + editor.hover(null) + editor.event.message.dispatch({ + info: false + }) +} + function getSign(molecule, bond, v) { const begin = molecule.atoms.get(bond.begin).pp const end = molecule.atoms.get(bond.end).pp diff --git a/packages/ketcher-react/src/script/ui/dialog/template/TemplateDialog.tsx b/packages/ketcher-react/src/script/ui/dialog/template/TemplateDialog.tsx index fb859b2caa..353d1c4ecd 100644 --- a/packages/ketcher-react/src/script/ui/dialog/template/TemplateDialog.tsx +++ b/packages/ketcher-react/src/script/ui/dialog/template/TemplateDialog.tsx @@ -74,7 +74,7 @@ interface TemplateLibProps { lib: Array