diff options
Diffstat (limited to '5x_cv/csv/MOU_constitutional.csv')
| -rw-r--r-- | 5x_cv/csv/MOU_constitutional.csv | 428 |
1 files changed, 0 insertions, 428 deletions
diff --git a/5x_cv/csv/MOU_constitutional.csv b/5x_cv/csv/MOU_constitutional.csv deleted file mode 100644 index 076a718..0000000 --- a/5x_cv/csv/MOU_constitutional.csv +++ /dev/null @@ -1,428 +0,0 @@ -SMILES,naAromAtom,nAtom,nAtomLC,nRotB,nB,nAromBond,LipinskiFailures,ALogP,MLogP,XLogP,AMR,ALogp2,nAtomLAC,nHBDon,nAtomP,LipinksiFailures -InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2, 6.0, 15.0, 2.0, 1.0, 8.0, 6.0, 0.0, 0.755900025367737, 2.11999988555908, 3.88299989700317, 10.3277997970581, 0.571384787559509, 0.0, 0.0, 6.0, -InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29, 10.0, 21.0, 3.0, 3.0, 17.0, 10.0, 0.0, 0.239399999380112, 1.46000003814697, 1.51699995994568, 22.1271991729736, 0.0573123581707478, 0.0, 1.0, 16.0, -InChI%3D1S%2FC17H21N3.ClH%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%3B%2Fh5-12%2C18H%2C1-4H3%3B1H, 12.0, 43.0, 3.0, 4.0, 21.0, 12.0, 0.0, 0.330000013113022, 2.89000010490417, 4.52699995040894, 35.1859016418457, 0.108900003135204, 0.0, 1.0, 16.0, -InChI%3D1S%2FC6H13NO3S.Na%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%3B%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29%3B%2Fq%3B%2B1%2Fp-1, 0.0, 24.0, 5.0, 2.0, 11.0, 0.0, 0.0, , 1.46000003814697, 0.319000005722046, , , 0.0, 1.0, 5.0, -InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3, 0.0, 12.0, 5.0, 0.0, 4.0, 0.0, 0.0, 1.8507000207901, 1.78999996185303, 1.71300005912781, 24.7329006195068, 3.42509055137634, 3.0, 0.0, 2.0, -InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3, 0.0, 12.0, 6.0, 1.0, 5.0, 0.0, 0.0, 0.573800027370453, 1.46000003814697, 0.247999995946884, 24.9722995758057, 0.329246431589127, 0.0, 0.0, 3.0, -InChI%3D1S%2FC8H6N4O5%2Fc13-6-4-11%288%2814%2910-6%299-3-5-1-2-7%2817-5%2912%2815%2916%2Fh1-3H%2C4H2%2C%28H%2C10%2C13%2C14%29%2Fb9-3%2B, 5.0, 23.0, 2.0, 3.0, 18.0, 5.0, 0.0, -1.28090000152588, 1.35000002384186, 0.880999982357025, 32.3368988037109, 1.64070475101471, 0.0, 1.0, 16.0, -InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3, 0.0, 21.0, 9.0, 4.0, 8.0, 0.0, 0.0, 1.35950005054474, 1.78999996185303, 2.47000002861023, 40.8679008483887, 1.84824025630951, 3.0, 0.0, 0.0, -InChI%3D1S%2FC23H41Cl7%2Fc1-3-4-18%2825%297-8-20%2827%2911-12-22%2829%2915-16-23%2830%2914-13-21%2828%2910-9-19%2826%296-5-17%282%2924%2Fh17-23H%2C3-16H2%2C1-2H3, 0.0, 71.0, 30.0, 20.0, 29.0, 0.0, 2.0, 0.927900016307831, 3.22000002861023, 10.7519998550415, 115.654296875, 0.860998392105103, 23.0, 0.0, 0.0, -InChI%3D1S%2FC18H23NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3%2Ft14-%2C15%3F%2C18-%2Fm1%2Fs1, 0.0, 48.0, 2.0, 1.0, 27.0, 0.0, 0.0, 0.235100001096725, 2.67000007629395, 0.137999996542931, 88.9273986816406, 0.0552720092236996, 2.0, 2.0, 5.0, 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-InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3, 0.0, 26.0, 12.0, 6.0, 11.0, 0.0, 0.0, 3.16650009155273, 1.89999997615814, 2.74499988555908, 62.7835998535156, 10.0267219543457, 3.0, 0.0, 3.0, -InChI%3D1S%2FC6H12N2.2ClH%2Fc1-3-5-7-8-6-4-2%3B%3B%2Fh3-4%2C7-8H%2C1-2%2C5-6H2%3B2%2A1H, 0.0, 24.0, 8.0, 5.0, 7.0, 0.0, 0.0, 0.597400009632111, 1.67999994754791, 2.83800005912781, 36.3188018798828, 0.356886774301529, 3.0, 2.0, 2.0, -InChI%3D1S%2FC7H10N2.2ClH%2Fc1-5-2-3-6%288%294-7%285%299%3B%3B%2Fh2-4H%2C8-9H2%2C1H3%3B2%2A1H, 6.0, 23.0, 0.0, 0.0, 9.0, 6.0, 0.0, -0.857800006866455, 1.78999996185303, 1.87199997901917, 13.9462995529175, 0.735820829868317, 0.0, 2.0, 8.0, -InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H, 0.0, 8.0, 6.0, 1.0, 5.0, 0.0, 0.0, 2.39919996261597, 1.24000000953674, 2.57599997520447, 30.7637996673584, 5.75616073608398, 2.0, 0.0, 0.0, -InChI%3D1S%2FC13H14N2.2ClH%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%3B%3B%2Fh1-8H%2C9%2C14-15H2%3B2%2A1H, 12.0, 33.0, 0.0, 2.0, 16.0, 12.0, 0.0, -1.04359996318817, 2.45000004768372, 4.71500015258789, 13.0452003479004, 1.08910095691681, 0.0, 2.0, 7.0, -InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29, 6.0, 17.0, 4.0, 1.0, 10.0, 6.0, 0.0, -0.677100002765656, 1.67999994754791, 0.319999992847443, 13.7604999542236, 0.458464413881302, 0.0, 2.0, 10.0, -InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2, 0.0, 9.0, 5.0, 2.0, 4.0, 0.0, 0.0, 0.924300014972687, 1.35000002384186, 0.833999991416931, 22.2912998199463, 0.854330480098724, 0.0, 0.0, 0.0, -InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H, 12.0, 25.0, 2.0, 3.0, 16.0, 12.0, 0.0, -0.443699985742569, 2.45000004768372, 4.23400020599365, 4.74289989471436, 0.196869686245918, 0.0, 1.0, 15.0, 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-InChI%3D1S%2FC7H9N.ClH%2Fc1-6-3-2-4-7%288%295-6%3B%2Fh2-5H%2C8H2%2C1H3%3B1H, 6.0, 19.0, 0.0, 0.0, 8.0, 6.0, 0.0, -0.107900001108646, 2.00999999046326, 2.81200003623962, 9.72420024871826, 0.0116424104198813, 0.0, 1.0, 7.0, -InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2, 0.0, 11.0, 6.0, 2.0, 5.0, 0.0, 0.0, 2.2056999206543, 1.46000003814697, 2.37899994850159, 29.6690998077393, 4.8651123046875, 3.0, 0.0, 0.0, -InChI%3D1S%2FCH4.ClH.Hg%2Fh1H4%3B1H%3B%2Fq%3B%3B%2B1%2Fp-1, 0.0, 8.0, 0.0, 0.0, 0.0, 0.0, 0.0, , 1.35000002384186, 1.25100004673004, , , 0.0, 0.0, 0.0, -InChI%3D1S%2FC5H14N2.ClH%2Fc1-2-3-4-5-7-6%3B%2Fh7H%2C2-6H2%2C1H3%3B1H, 0.0, 23.0, 7.0, 4.0, 6.0, 0.0, 0.0, -1.81700003147125, 1.67999994754791, 1.64100003242493, 27.9298000335693, 3.30148911476135, 5.0, 2.0, 2.0, -InChI%3D1S%2FC6H6ClN.ClH%2Fc7-4-6-2-1-3-8-5-6%3B%2Fh1-3%2C5H%2C4H2%3B1H, 6.0, 16.0, 2.0, 1.0, 8.0, 6.0, 0.0, 0.755900025367737, 1.78999996185303, 2.3659999370575, 10.3277997970581, 0.571384787559509, 0.0, 0.0, 6.0, -InChI%3D1S%2FC43H58N4O12%2Fc1-21-12-11-13-22%282%2942%2855%2945-33-28%2820-44-47-17-15-46%289%2916-18-47%2937%2852%2930-31%2838%2833%2953%2936%2851%2926%286%2940-32%2830%2941%2854%2943%288%2C59-40%2957-19-14-29%2856-10%2923%283%2939%2858-27%287%2948%2925%285%2935%2850%2924%284%2934%2821%2949%2Fh11-14%2C19-21%2C23-25%2C29%2C34-35%2C39%2C49-53H%2C15-18H2%2C1-10H3%2C%28H%2C45%2C55%29%2Fb12-11%2B%2C19-14%2B%2C22-13%3F%2C44-20%2B%2Ft21%3F%2C23-%2C24-%2C25-%2C29%3F%2C34%2B%2C35-%2C39-%2C43%2B%2Fm1%2Fs1, 10.0, 117.0, 4.0, 5.0, 63.0, 11.0, 2.0, -0.573099970817566, 4.42999982833862, 2.12199997901917, 182.721694946289, 0.328443616628647, 0.0, 6.0, 26.0, -InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29, 6.0, 21.0, 5.0, 2.0, 11.0, 6.0, 0.0, -0.49210000038147, 2.00999999046326, 3.51999998092651, 17.2007999420166, 0.24216240644455, 2.0, 2.0, 10.0, 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-InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2, 6.0, 30.0, 2.0, 6.0, 18.0, 6.0, 0.0, -0.670799970626831, 2.33999991416931, 1.182000041008, 32.1209983825684, 0.449972629547119, 0.0, 0.0, 8.0, -InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3, 0.0, 30.0, 10.0, 6.0, 9.0, 0.0, 0.0, -1.6085000038147, 2.11999988555908, 1.31500005722046, 41.0503005981445, 2.58727216720581, 4.0, 1.0, 2.0, -InChI%3D1S%2FC14H13N3O3%2Fc1-20-13-8-10%282-3-12%2813%2918%299-16-17-14%2819%2911-4-6-15-7-5-11%2Fh2-9%2C18H%2C1H3%2C%28H%2C17%2C19%29, 12.0, 33.0, 5.0, 5.0, 21.0, 12.0, 0.0, -1.18110001087189, 2.33999991416931, 2.31599998474121, 24.8729000091553, 1.39499723911285, 0.0, 2.0, 19.0, -InChI%3D1S%2FC9H15Br6O4P%2Fc10-1-7%2813%294-17-20%2816%2C18-5-8%2814%292-11%2919-6-9%2815%293-12%2Fh7-9H%2C1-6H2, 0.0, 35.0, 20.0, 12.0, 19.0, 0.0, 2.0, 5.15250015258789, 1.24000000953674, 5.55000019073486, 101.070198059082, 26.5482559204102, 3.0, 0.0, 5.0, 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6.0, 22.0, 3.0, 2.0, 13.0, 6.0, 0.0, 0.726000010967255, 2.33999991416931, 2.9300000667572, 22.3738994598389, 0.527076005935669, 3.0, 0.0, 8.0, -InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2, 12.0, 25.0, 0.0, 2.0, 16.0, 12.0, 0.0, -0.159700006246567, 2.45000004768372, 3.75, 11.4568004608154, 0.0255040898919106, 0.0, 1.0, 14.0, -InChI%3D1S%2FC16H22N4O3%2Fc1-3-6-13-14%289-8-12%2811%282%2921%2916%2813%2922%2923-10-5-4-7-15-17-19-20-18-15%2Fh8-9%2C22H%2C3-7%2C10H2%2C1-2H3%2C%28H%2C17%2C18%2C19%2C20%29, 6.0, 44.0, 5.0, 9.0, 24.0, 11.0, 0.0, -1.89499998092651, 2.45000004768372, 3.54399991035461, 42.0768013000488, 3.59102511405945, 4.0, 5.0, 10.0, -InChI%3D1S%2FC2Cl2%2Fc3-1-2-4, 0.0, 4.0, 4.0, 0.0, 3.0, 0.0, 0.0, 0.971199989318848, 1.46000003814697, 1.98599994182587, 20.1837997436523, 0.94322943687439, 2.0, 0.0, 2.0, -InChI%3D1S%2FC5H11NO2S2.K%2Fc7-3-1-6%282-4-8%295%289%2910%3B%2Fh7-8H%2C1-4H2%2C%28H%2C9%2C10%29%3B%2Fq%3B%2B1%2Fp-1, 0.0, 21.0, 10.0, 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-InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29, 6.0, 17.0, 2.0, 1.0, 12.0, 6.0, 0.0, 0.49889999628067, 1.67999994754791, 1.19500005245209, 22.6725997924805, 0.248901203274727, 0.0, 2.0, 10.0, -InChI%3D1S%2FC7H9N.ClH%2Fc1-6-2-4-7%288%295-3-6%3B%2Fh2-5H%2C8H2%2C1H3%3B1H, 6.0, 19.0, 0.0, 0.0, 8.0, 6.0, 0.0, -0.107900001108646, 2.00999999046326, 2.81200003623962, 9.72420024871826, 0.0116424104198813, 0.0, 1.0, 7.0, -InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3, 12.0, 29.0, 0.0, 0.0, 20.0, 12.0, 0.0, -0.635500013828278, 2.77999997138977, 2.73399996757507, 20.4162006378174, 0.403860241174698, 0.0, 1.0, 17.0, -InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29, 6.0, 16.0, 3.0, 1.0, 13.0, 10.0, 0.0, -0.0465999990701675, 1.67999994754791, 1.69200003147125, 2.88579988479614, 0.00217155995778739, 0.0, 2.0, 11.0, -InChI%3D1S%2FC12H15N3O5%2Fc13-9%2812%2819%2920%295-6-10%2816%2915-14-8-3-1-7%282-4-8%2911%2817%2918%2Fh1-4%2C9%2C14H%2C5-6%2C13H2%2C%28H%2C15%2C16%29%28H%2C17%2C18%29%28H%2C19%2C20%29%2Ft9-%2Fm0%2Fs1, 6.0, 35.0, 11.0, 7.0, 20.0, 6.0, 0.0, -2.14179992675781, 1.89999997615814, -0.72299998998642, 41.2206993103027, 4.58730745315552, 5.0, 5.0, 13.0, -InChI%3D1S%2FC14H19NO2.ClH%2Fc1-17-14%2816%2913%2811-7-3-2-4-8-11%2912-9-5-6-10-15-12%3B%2Fh2-4%2C7-8%2C12-13%2C15H%2C5-6%2C9-10H2%2C1H3%3B1H, 6.0, 38.0, 5.0, 4.0, 18.0, 6.0, 0.0, -1.45669996738434, 2.55999994277954, 4.72700023651123, 35.7549018859863, 2.12197494506836, 2.0, 1.0, 6.0, -InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H, 6.0, 12.0, 0.0, 0.0, 8.0, 6.0, 0.0, 1.48860001564026, 1.89999997615814, 2.98799991607666, 11.2312002182007, 2.21592998504639, 0.0, 0.0, 6.0, -InChI%3D1S%2FC7H8N2O2.ClH%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%3B%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29%3B1H, 6.0, 21.0, 2.0, 2.0, 11.0, 6.0, 0.0, -1.25569999217987, 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37.0377998352051, 5.91267871856689, 2.0, 1.0, 6.0, -InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B, 0.0, 9.0, 5.0, 1.0, 4.0, 0.0, 0.0, 1.51820003986359, 1.57000005245209, 2.09899997711182, 25.2765998840332, 2.30493116378784, 3.0, 0.0, 2.0, -InChI%3D1S%2FC5H12N2O%2Fc1-2-3-4-7%286%295-8%2Fh5H%2C2-4%2C6H2%2C1H3, 0.0, 20.0, 8.0, 4.0, 7.0, 0.0, 0.0, -1.81229996681213, 1.67999994754791, -0.280000001192093, 30.5121002197266, 3.28443121910095, 4.0, 1.0, 4.0, -InChI%3D1S%2FC12H14N2O2%2Fc1-2-12%289-6-4-3-5-7-9%2910%2815%2913-8-14-11%2812%2916%2Fh3-7H%2C2%2C8H2%2C1H3%2C%28H%2C13%2C15%29%28H%2C14%2C16%29, 6.0, 30.0, 2.0, 2.0, 17.0, 6.0, 0.0, -1.25660002231598, 2.33999991416931, 3.51799988746643, 32.5567016601562, 1.57904350757599, 2.0, 2.0, 6.0, -InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3, 12.0, 40.0, 6.0, 4.0, 21.0, 12.0, 1.0, -0.230199992656708, 3.22000002861023, 5.66200017929077, 33.7085990905762, 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