diff options
| author | davor <vorgrimmlerdavid@gmx.de> | 2012-01-02 14:29:45 +0100 |
|---|---|---|
| committer | davor <vorgrimmlerdavid@gmx.de> | 2012-01-02 14:29:45 +0100 |
| commit | 7804c56ae0c8443e21c27a2993e05c82175090df (patch) | |
| tree | ac6d8765ee4a67bf6c7c0ca981198214ed4deaca | |
| parent | 57f4299812e173c96177a9b4f0b500c3fa9e599d (diff) | |
Added constitutional dataset
| -rw-r--r-- | data/EPAFHM-constitutional.csv | 581 |
1 files changed, 581 insertions, 0 deletions
diff --git a/data/EPAFHM-constitutional.csv b/data/EPAFHM-constitutional.csv new file mode 100644 index 0000000..8073e28 --- /dev/null +++ b/data/EPAFHM-constitutional.csv @@ -0,0 +1,581 @@ +SMILES,nAromBond,nAtom,LipinskiFailures,nAtomLC,ALogP,nRotB,MLogP,AMR,ALogp2,XLogP,nAtomLAC,nAtomP,nHBDon,nB,LipinksiFailures,naAromAtom +COC(=O)c1ccc(C(=O)OC)c(c1)N(=O)=O, 6.0, 26.0, 0.0, 4.0, -0.0241999998688698, 5.0, 1.78999996185303, 26.8626003265381, 0.000585640023928136, 1.79900002479553, 0.0, 15.0, 0.0, 17.0, , 6.0 +CCN(CC)C(=O)c1cccc(C)c1, 6.0, 31.0, 0.0, 7.0, 0.712599992752075, 4.0, 2.55999994277954, 32.9245986938477, 0.507798731327057, 3.76699995994568, 2.0, 9.0, 0.0, 14.0, , 6.0 +Oc1ccc(Cl)cn1, 6.0, 12.0, 0.0, 0.0, 0.284000009298325, 0.0, 1.67999994754791, 8.18019962310791, 0.080655999481678, 1.03299999237061, 0.0, 7.0, 1.0, 8.0, , 6.0 +ClCc1ccc(CCl)cc1, 6.0, 18.0, 0.0, 2.0, 1.51180005073547, 2.0, 2.11999988555908, 20.6555995941162, 2.28553915023804, 3.7039999961853, 0.0, 6.0, 0.0, 10.0, , 6.0 +C=CCNc1ccccc1, 6.0, 21.0, 0.0, 4.0, 0.298700004816055, 3.0, 2.33999991416931, 18.1594009399414, 0.0892216935753822, 2.98200011253357, 3.0, 7.0, 1.0, 10.0, , 6.0 +Cc1ccc(O)cc1, 6.0, 16.0, 0.0, 0.0, 0.181700006127357, 0.0, 2.11999988555908, 8.06669998168945, 0.033014889806509, 2.36700010299683, 0.0, 7.0, 1.0, 8.0, , 6.0 +CCCCCCCCCCO, 0.0, 33.0, 0.0, 11.0, -2.7014000415802, 8.0, 2.45000004768372, 36.4682998657227, 7.29756212234497, 4.2649998664856, 10.0, 0.0, 1.0, 10.0, , 0.0 +Nc1ccc(O)c(c1)N(=O)=O, 6.0, 17.0, 0.0, 2.0, -1.25680005550385, 1.0, 1.57000005245209, 9.67249965667725, 1.57954621315002, 1.54799997806549, 0.0, 11.0, 2.0, 11.0, , 6.0 +Nc1cccc(c1)C(=O)C, 6.0, 19.0, 0.0, 2.0, -1.00380003452301, 1.0, 2.11999988555908, 14.9925003051758, 1.00761449337006, 1.26800000667572, 0.0, 9.0, 1.0, 10.0, , 6.0 +CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC, 0.0, 38.0, 1.0, 19.0, 1.96410000324249, 11.0, 1.57000005245209, 77.2726974487305, 3.85768890380859, 2.00699996948242, 4.0, 4.0, 0.0, 18.0, , 0.0 +Brc1[nH]c(Br)c(Br)n1, 5.0, 8.0, 0.0, 0.0, 1.99380004405975, 0.0, 1.24000000953674, 26.6382007598877, 3.97523832321167, 2.49499988555908, 0.0, 0.0, 2.0, 8.0, , 0.0 +CCCCCCCCCCC(=O)C, 0.0, 37.0, 0.0, 13.0, -2.47180008888245, 9.0, 2.67000007629395, 44.511100769043, 6.10979509353638, 4.98999977111816, 12.0, 1.0, 0.0, 12.0, , 0.0 +CC(N)Cc1ccccc1.CC(N)Cc1ccccc1.OS(=O)(=O)O, 12.0, 53.0, 1.0, 5.0, -2.03099989891052, 4.0, 2.67000007629395, 49.9654006958008, 4.12496089935303, 5.40000009536743, 3.0, 6.0, 4.0, 24.0, , 12.0 +CCCCO, 0.0, 15.0, 0.0, 5.0, -0.973399996757507, 2.0, 1.78999996185303, 18.9986991882324, 0.947507560253143, 0.851000010967255, 4.0, 0.0, 1.0, 4.0, , 0.0 +C=C[C@@](C)(O)CC[C@H]1C(=C)CCC2C(C)(C)CCC[C@]12C, 0.0, 55.0, 1.0, 7.0, 2.50430011749268, 4.0, 3.54999995231628, 89.8442993164062, 6.27151870727539, 7.24399995803833, 5.0, 2.0, 1.0, 22.0, , 0.0 +CCCCCCOC(=O)C, 0.0, 26.0, 0.0, 10.0, -1.17030000686646, 6.0, 2.11999988555908, 33.9734001159668, 1.36960208415985, 2.72900009155273, 6.0, 3.0, 0.0, 9.0, , 0.0 +CCCC=O, 0.0, 13.0, 0.0, 5.0, -0.394300013780594, 2.0, 1.78999996185303, 19.6534004211426, 0.155472487211227, 1.15600001811981, 4.0, 1.0, 0.0, 4.0, , 0.0 +Clc1cc(Cl)c(Cl)c(Cc2c(O)c(Cl)cc(Cl)c2Cl)c1O, 12.0, 27.0, 0.0, 0.0, 4.00139999389648, 2.0, 2.00999999046326, 43.4238014221191, 16.0112018585205, 3.76799988746643, 0.0, 7.0, 2.0, 22.0, , 12.0 +O=Cc1cccc(c1)C(F)(F)F, 6.0, 17.0, 0.0, 3.0, 0.905700027942657, 2.0, 1.89999997615814, 12.7285003662109, 0.820292472839355, 3.7720000743866, 0.0, 8.0, 0.0, 12.0, , 6.0 +O=C1C[C@@H]2OCC=C3CN4CCC56[C@@H]4C[C@@H]3C2[C@@H]6N1c1ccccc51.O=C1C[C@@H]2OCC=C3CN4CCC56[C@@H]4C[C@@H]3C2[C@@H]6N1c1ccccc51.OS(=O)(=O)O, 12.0, 101.0, 1.0, 5.0, -2.2260000705719, 0.0, 4.65000009536743, 148.869995117188, 4.95507621765137, 1.69799995422363, 0.0, 9.0, 2.0, 66.0, , 12.0 +Fc1ccc(cc1)Oc1ccc(F)cc1, 12.0, 23.0, 0.0, 0.0, 0.805299997329712, 2.0, 2.45000004768372, 3.36409997940063, 0.648508071899414, 4.60200023651123, 0.0, 13.0, 0.0, 16.0, , 12.0 +CCOC(=O)c1cccc(N)c1.CS(=O)(=O)O, 6.0, 32.0, , 5.0, -0.927500009536743, 3.0, 1.78999996185303, 37.1203994750977, 0.860256254673004, , 2.0, 10.0, 2.0, 16.0, , 6.0 +c1cc2cccc3CCc(c1)c23, 11.0, 22.0, 1.0, 0.0, 0.124799996614456, 0.0, 2.77999997138977, 9.73079967498779, 0.0155750401318073, 6.24399995803833, 0.0, 10.0, 0.0, 14.0, , 10.0 +c1ccc2ccoc2c1, 10.0, 15.0, 0.0, 0.0, -0.154100000858307, 0.0, 2.23000001907349, 1.61909997463226, 0.0237468108534813, 2.64599990844727, 0.0, 7.0, 0.0, 10.0, , 6.0 +CCCCCCCCN, 0.0, 28.0, 0.0, 9.0, -2.41499996185303, 6.0, 2.23000001907349, 32.3026008605957, 5.83222484588623, 3.05999994277954, 8.0, 0.0, 1.0, 8.0, , 0.0 +CS(=O)C, 0.0, 10.0, 0.0, 4.0, -0.316599994897842, 0.0, 1.46000003814697, 20.5585994720459, 0.100235559046268, -0.717999994754791, 0.0, 1.0, 0.0, 3.0, , 0.0 +O=Cc1cc(O)ccc1N(=O)=O, 6.0, 17.0, 0.0, 2.0, -0.699299991130829, 2.0, 1.67999994754791, 11.7442998886108, 0.489020496606827, 1.37100005149841, 0.0, 12.0, 1.0, 12.0, , 6.0 +Nc1ccccc1, 6.0, 14.0, 0.0, 0.0, -0.749899983406067, 0.0, 2.00999999046326, 4.22209978103638, 0.562350034713745, 1.97699999809265, 0.0, 7.0, 1.0, 7.0, , 6.0 +C1CC2C=CC1C2, 0.0, 17.0, 0.0, 0.0, 0.429199993610382, 0.0, 2.23000001907349, 29.6931991577148, 0.184212639927864, 2.99699997901917, 0.0, 2.0, 0.0, 8.0, , 0.0 +Cl.c1ccc(cc1)CC1=NCCN1, 6.0, 26.0, 0.0, 0.0, -0.642799973487854, 2.0, 2.23000001907349, 22.4853992462158, 0.413191825151443, 3.64199995994568, 0.0, 6.0, 1.0, 13.0, , 6.0 +CCC(C)n1c(O)nc(C)c(Br)c1=O, 0.0, 31.0, 0.0, 4.0, -0.300300002098083, 2.0, 1.89999997615814, 56.019401550293, 0.0901800915598869, 1.00399994850159, 4.0, 3.0, 2.0, 14.0, , 0.0 +Cc1ccc(C)c(C)c1O, 6.0, 22.0, 0.0, 0.0, 1.46570003032684, 0.0, 2.33999991416931, 19.0708999633789, 2.14827656745911, 2.59100008010864, 0.0, 7.0, 1.0, 10.0, , 6.0 +Cc1ccc(N)cc1, 6.0, 17.0, 0.0, 0.0, -0.107900001108646, 0.0, 2.11999988555908, 9.72420024871826, 0.0116424104198813, 2.29999995231628, 0.0, 7.0, 1.0, 8.0, , 6.0 +O=N(=O)c1ccc(N(=O)=O)c(O)c1, 6.0, 17.0, 0.0, 3.0, -0.55349999666214, 2.0, 1.35000002384186, 8.33619976043701, 0.306362241506577, 2.46499991416931, 0.0, 13.0, 1.0, 13.0, , 6.0 +CCC(C)(C)c1ccc(O)cc1, 6.0, 28.0, 0.0, 5.0, 0.760800004005432, 2.0, 2.55999994277954, 26.5398006439209, 0.578816652297974, 4.61899995803833, 4.0, 7.0, 1.0, 12.0, , 6.0 +ClC(Cl)C(Cl)Cl, 0.0, 8.0, 0.0, 6.0, 2.39919996261597, 1.0, 1.24000000953674, 30.7637996673584, 5.75616073608398, 2.57599997520447, 2.0, 0.0, 0.0, 5.0, , 0.0 +CCO, 0.0, 9.0, 0.0, 3.0, -0.107600003480911, 0.0, 1.57000005245209, 12.555100440979, 0.0115777598693967, -0.0759999975562096, 2.0, 0.0, 1.0, 2.0, , 0.0 +Nc1ccc(Cl)c(Cl)c1Cl, 6.0, 14.0, 0.0, 0.0, 1.48300004005432, 0.0, 1.67999994754791, 21.0688991546631, 2.19928908348083, 2.05399990081787, 0.0, 7.0, 1.0, 10.0, , 6.0 +O=C1C=C(C)C(=O)c2ccccc12, 6.0, 21.0, 0.0, 0.0, 0.279900014400482, 0.0, 2.45000004768372, 25.2175006866455, 0.0783440098166466, 2.14100003242493, 0.0, 12.0, 0.0, 14.0, , 6.0 +O=N(=O)c1ccc(cc1)N(=O)=O, 6.0, 16.0, 0.0, 3.0, -0.0931999981403351, 2.0, 1.46000003814697, 5.77159976959229, 0.00868623983114958, 2.5699999332428, 0.0, 12.0, 0.0, 12.0, , 6.0 +CCOC(=O)N(C(=O)OCC)C(=O)OCC, 0.0, 31.0, 0.0, 16.0, 1.8286999464035, 9.0, 1.67999994754791, 51.3498992919922, 3.3441436290741, 1.37399995326996, 2.0, 10.0, 0.0, 15.0, , 0.0 +BrC1C(=O)C2(C)CCC1C2(C)C, 0.0, 27.0, 0.0, 0.0, 1.66620004177094, 0.0, 2.33999991416931, 51.1352005004883, 2.77622246742249, 2.53099989891052, 0.0, 1.0, 0.0, 13.0, , 0.0 +Clc1ccc(O)c(c1)Cc1cc(Cl)ccc1O, 12.0, 27.0, 0.0, 0.0, 1.02419996261597, 2.0, 2.45000004768372, 20.9613990783691, 1.0489856004715, 3.3840000629425, 0.0, 7.0, 2.0, 18.0, , 12.0 +CCCCCCCCCO, 0.0, 30.0, 0.0, 10.0, -2.41339993476868, 7.0, 2.33999991416931, 33.5567016601562, 5.82449960708618, 3.69600009918213, 9.0, 0.0, 1.0, 9.0, , 0.0 +C=CC(=O)OCC(C)C, 0.0, 21.0, 0.0, 9.0, 1.09420001506805, 4.0, 2.00999999046326, 35.3437995910645, 1.1972736120224, 1.61099994182587, 3.0, 5.0, 0.0, 8.0, , 0.0 +O=C1CC2CCC1(C)C2(C)C, 0.0, 27.0, 0.0, 0.0, 0.969299972057343, 0.0, 2.45000004768372, 43.7625007629395, 0.939542472362518, 2.12700009346008, 0.0, 2.0, 0.0, 12.0, , 0.0 +O=Cc1ccc(cc1)N(=O)=O, 6.0, 16.0, 0.0, 2.0, -0.238999992609024, 2.0, 1.78999996185303, 9.17969989776611, 0.0571210011839867, 2.33400011062622, 0.0, 11.0, 0.0, 11.0, , 6.0 +Brc1cccc(c1)C(=N)O, 6.0, 16.0, 0.0, 2.0, 0.807200014591217, 1.0, 1.89999997615814, 17.0755004882812, 0.651571810245514, 2.87299990653992, 0.0, 9.0, 2.0, 10.0, , 6.0 +NCC(C)N, 0.0, 15.0, 0.0, 5.0, -1.48730003833771, 1.0, 1.57000005245209, 22.4529991149902, 2.21206140518188, -0.882000029087067, 3.0, 0.0, 2.0, 4.0, , 0.0 +Brc1ccc(cc1)C(=O)c1cccnc1, 12.0, 23.0, 0.0, 1.0, 0.625, 2.0, 2.45000004768372, 13.9450998306274, 0.390625, 3.44899988174438, 0.0, 14.0, 0.0, 16.0, , 12.0 +Oc1ccccc1Cl, 6.0, 13.0, 0.0, 0.0, 0.284000009298325, 0.0, 1.89999997615814, 8.18019962310791, 0.080655999481678, 1.92900002002716, 0.0, 7.0, 1.0, 8.0, , 6.0 +CCCCOC(=O)c1ccccc1C(=O)OCCCC, 6.0, 42.0, 1.0, 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-0.408100008964539, 0.0, 1.67999994754791, 17.7598991394043, 0.166545614600182, 0.38400000333786, 3.0, 0.0, 1.0, 3.0, , 0.0 +CCCCCCNCCCCCC, 0.0, 40.0, 0.0, 13.0, -2.59859991073608, 10.0, 2.67000007629395, 47.8146018981934, 6.75272178649902, 4.80000019073486, 6.0, 0.0, 1.0, 12.0, , 0.0 +N#Cc1cccc(c1)C(F)(F)F, 6.0, 16.0, 0.0, 3.0, 1.1327999830246, 1.0, 1.89999997615814, 12.6331996917725, 1.28323578834534, 3.46900010108948, 0.0, 8.0, 0.0, 12.0, , 6.0 +COC(=O)C, 0.0, 11.0, 0.0, 5.0, 0.0210999995470047, 1.0, 1.57000005245209, 17.4127998352051, 0.000445209996541962, 0.24099999666214, 0.0, 3.0, 0.0, 4.0, , 0.0 +CC(=C)C(=C)C, 0.0, 16.0, 0.0, 6.0, 2.30780005455017, 1.0, 2.11999988555908, 28.8584003448486, 5.32594060897827, 2.74000000953674, 4.0, 4.0, 0.0, 5.0, , 0.0 +N#Cc1cc(I)c(O)c(I)c1, 6.0, 14.0, 0.0, 2.0, 2.41459989547729, 0.0, 1.78999996185303, 36.6556015014648, 5.83029317855835, 2.44899988174438, 0.0, 9.0, 1.0, 11.0, , 6.0 +ClCC(C)Cl, 0.0, 11.0, 0.0, 5.0, 1.50109994411469, 1.0, 1.57000005245209, 25.2399997711182, 2.25330114364624, 2.03699994087219, 3.0, 0.0, 0.0, 4.0, , 0.0 +c1ccccc1, 6.0, 12.0, 0.0, 0.0, 0.0, 0.0, 2.11999988555908, 0.0, 0.0, 4.06199979782104, 0.0, 6.0, 0.0, 6.0, , 6.0 +CCCCCC(O)C#C, 0.0, 23.0, 0.0, 9.0, -0.846499979496002, 4.0, 2.23000001907349, 31.2717990875244, 0.716562271118164, 2.35999989509583, 8.0, 2.0, 1.0, 8.0, , 0.0 +CCC(C)C(C)C=O, 0.0, 22.0, 0.0, 8.0, -0.000899999984540045, 3.0, 2.11999988555908, 32.9935989379883, 8.10000017281709e-07, 2.52600002288818, 5.0, 1.0, 0.0, 7.0, , 0.0 +COc1cc(OC)cc(O)c1C=O, 6.0, 23.0, 0.0, 2.0, -0.75629997253418, 3.0, 2.00999999046326, 23.4901008605957, 0.571989715099335, 1.02499997615814, 0.0, 11.0, 1.0, 13.0, , 6.0 +Oc1ccc(Cl)c(C)c1, 6.0, 16.0, 0.0, 0.0, 0.925999999046326, 0.0, 2.00999999046326, 13.6822996139526, 0.857475996017456, 2.04099988937378, 0.0, 7.0, 1.0, 9.0, , 6.0 +ClC(Cl)C(Cl)(Cl)Cl, 0.0, 8.0, 0.0, 7.0, 2.88779997825623, 1.0, 1.12999999523163, 36.3208999633789, 8.33938884735107, 3.22900009155273, 2.0, 0.0, 0.0, 6.0, , 0.0 +C1CN2CCN1CC2, 0.0, 20.0, 0.0, 0.0, 0.096000000834465, 0.0, 1.89999997615814, 34.0691986083984, 0.0092160003259778, -0.504000008106232, 0.0, 0.0, 0.0, 9.0, , 0.0 +Oc1ccc(cc1)Oc1ccc(O)cc1, 12.0, 25.0, 0.0, 0.0, -1.07469999790192, 2.0, 2.45000004768372, 6.74830007553101, 1.15498006343842, 2.75799989700317, 0.0, 15.0, 2.0, 16.0, , 12.0 +OCCN1CCNCC1, 0.0, 23.0, 0.0, 3.0, -0.797900021076202, 2.0, 1.78999996185303, 37.0358009338379, 0.636644423007965, -1.24199998378754, 2.0, 0.0, 2.0, 9.0, , 0.0 +CCCCCc1ccccc1, 6.0, 27.0, 1.0, 5.0, -0.750299990177155, 4.0, 2.67000007629395, 19.4988994598389, 0.562950074672699, 6.66099977493286, 5.0, 6.0, 0.0, 11.0, , 6.0 +OC(=N)c1ccccc1O, 6.0, 17.0, 0.0, 3.0, -0.541899979114532, 1.0, 1.89999997615814, 11.0410003662109, 0.293655604124069, 2.1159999370575, 0.0, 10.0, 3.0, 10.0, , 6.0 +CC(=O)C(C)C, 0.0, 16.0, 0.0, 6.0, 0.480399996042252, 1.0, 1.89999997615814, 25.8570003509521, 0.23078416287899, 0.731000006198883, 4.0, 1.0, 0.0, 5.0, , 0.0 +O=S(Cc1ccccc1)Cc1ccccc1, 12.0, 30.0, 0.0, 4.0, -0.497999995946884, 4.0, 2.77999997138977, 18.589599609375, 0.248004004359245, 4.96799993515015, 0.0, 6.0, 0.0, 17.0, , 12.0 +CCCCCCC(C)N, 0.0, 28.0, 0.0, 9.0, -2.13770008087158, 5.0, 2.23000001907349, 33.975399017334, 4.56976127624512, 2.95099997520447, 8.0, 0.0, 1.0, 8.0, , 0.0 +BrCC1CCCCO1, 0.0, 19.0, 0.0, 2.0, -0.156499996781349, 1.0, 1.89999997615814, 31.7752990722656, 0.0244922507554293, 2.0239999294281, 0.0, 0.0, 0.0, 8.0, , 0.0 +OCC(F)(F)F, 0.0, 9.0, 0.0, 6.0, 0.649399995803833, 1.0, 1.24000000953674, 13.7114000320435, 0.42172035574913, 0.925999999046326, 2.0, 0.0, 1.0, 5.0, , 0.0 +CC(C)(O)CCc1ccccc1, 6.0, 28.0, 0.0, 6.0, 0.451799988746643, 3.0, 2.55999994277954, 25.6497993469238, 0.204123243689537, 4.63500022888184, 4.0, 6.0, 1.0, 12.0, , 6.0 +Clc1ccc(O)c(O)c1, 6.0, 14.0, 0.0, 0.0, -0.176300004124641, 0.0, 1.78999996185303, 10.7447996139526, 0.0310816895216703, 1.39499998092651, 0.0, 8.0, 2.0, 9.0, , 6.0 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0.0658999979496002, 4.0, 2.33999991416931, 31.7374992370605, 0.00434280978515744, 2.35800004005432, 2.0, 10.0, 1.0, 14.0, , 6.0 +CCC(=O)c1ccc(N)cc1, 6.0, 22.0, 0.0, 4.0, -0.927600026130676, 2.0, 2.23000001907349, 20.0160007476807, 0.860441744327545, 1.52100002765656, 3.0, 9.0, 1.0, 11.0, , 6.0 +OCCCc1cccnc1, 6.0, 21.0, 0.0, 4.0, -0.674300014972687, 3.0, 2.11999988555908, 15.0537996292114, 0.454680502414703, 1.09599995613098, 3.0, 6.0, 1.0, 10.0, , 6.0 +CCOC(=O)C(Cc1ccccc1)C(=O)OCC, 6.0, 36.0, 0.0, 12.0, 0.699699997901917, 8.0, 2.55999994277954, 40.940601348877, 0.489580094814301, 4.87900018692017, 3.0, 6.0, 0.0, 18.0, , 6.0 +CCCCCC(=O)OCC, 0.0, 26.0, 0.0, 10.0, -0.516300022602081, 6.0, 2.11999988555908, 35.464900970459, 0.266565680503845, 2.62400007247925, 6.0, 3.0, 0.0, 9.0, , 0.0 +COc1ccc(OC)cc1, 6.0, 20.0, 0.0, 2.0, -0.10360000282526, 2.0, 2.11999988555908, 14.6316003799438, 0.0107329599559307, 1.90799999237061, 0.0, 8.0, 0.0, 10.0, , 6.0 +OCC#C, 0.0, 8.0, 0.0, 4.0, 0.316199988126755, 0.0, 1.67999994754791, 15.0410003662109, 0.0999824404716492, -0.231000006198883, 3.0, 2.0, 1.0, 3.0, , 0.0 +O=Cc1ccc(cc1)N(CC)CC, 6.0, 28.0, 0.0, 5.0, 0.526199996471405, 4.0, 2.45000004768372, 29.1728992462158, 0.276886433362961, 2.89199995994568, 0.0, 9.0, 0.0, 13.0, , 6.0 +CC(=C1CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O)C, 0.0, 52.0, 1.0, 3.0, 2.14840006828308, 1.0, 3.44000005722046, 90.2817993164062, 4.61562252044678, 5.77600002288818, 3.0, 4.0, 1.0, 24.0, , 0.0 +C=Cn1c2ccccc2c2ccccc12, 15.0, 26.0, 1.0, 2.0, 0.199699997901917, 1.0, 2.89000010490417, 12.2868995666504, 0.0398800894618034, 5.49200010299683, 2.0, 15.0, 0.0, 17.0, , 12.0 +ClCc1cccc(C=C)c1, 6.0, 19.0, 0.0, 2.0, 1.46340000629425, 2.0, 2.33999991416931, 20.4750003814697, 2.14153957366943, 4.77500009536743, 0.0, 8.0, 0.0, 10.0, , 6.0 +ClCCl, 0.0, 5.0, 0.0, 3.0, 1.07290005683899, 0.0, 1.35000002384186, 16.4382991790771, 1.15111446380615, 1.51900005340576, 0.0, 0.0, 0.0, 2.0, , 0.0 +c1ccc(cc1)c1ccncc1, 12.0, 21.0, 0.0, 0.0, 0.0, 1.0, 2.55999994277954, 0.0, 0.0, 4.63000011444092, 0.0, 12.0, 0.0, 13.0, , 12.0 +CN=C(O)Oc1ccc(cc1)C(C)(C)C, 6.0, 32.0, 1.0, 5.0, 1.79139995574951, 3.0, 2.45000004768372, 34.3709983825684, 3.20911407470703, 5.01399993896484, 0.0, 10.0, 1.0, 15.0, , 6.0 +Cc1ccc(cc1)S(=O)(=O)n1cncc1, 11.0, 25.0, 0.0, 2.0, -0.29449999332428, 2.0, 2.00999999046326, 16.6436996459961, 0.0867302492260933, 2.10999989509583, 0.0, 10.0, 1.0, 16.0, , 6.0 +COC(=O)c1ccc(Cl)cc1N(=O)=O, 6.0, 20.0, 0.0, 4.0, 0.708899974822998, 3.0, 1.67999994754791, 20.4897994995117, 0.502539217472076, 2.33699989318848, 0.0, 12.0, 0.0, 14.0, , 6.0 +N#Cc1cc(Cl)ccc1N, 6.0, 15.0, 0.0, 2.0, 0.0291000008583069, 0.0, 1.89999997615814, 16.0363006591797, 0.000846809998620301, 1.21000003814697, 0.0, 9.0, 1.0, 10.0, , 6.0 +ClCCCl, 0.0, 8.0, 0.0, 4.0, 1.51180005073547, 1.0, 1.46000003814697, 20.6555995941162, 2.28553915023804, 1.74000000953674, 2.0, 0.0, 0.0, 3.0, , 0.0 +O=Cc1c(F)cccc1Cl, 6.0, 14.0, 0.0, 2.0, 1.03159999847412, 1.0, 1.89999997615814, 12.7819995880127, 1.06419861316681, 2.50200009346008, 0.0, 8.0, 0.0, 10.0, , 6.0 +CCOC(=O)CCCCC(=O)OCC, 0.0, 32.0, 0.0, 14.0, 0.0167999994009733, 9.0, 2.11999988555908, 47.4860000610352, 0.000282240012893453, 1.49399995803833, 6.0, 3.0, 0.0, 13.0, , 0.0 +N#Cc1ccc(cc1)C(=O)OC, 6.0, 19.0, 0.0, 4.0, 0.0458999983966351, 2.0, 2.11999988555908, 18.1870002746582, 0.0021068099886179, 1.70200002193451, 0.0, 11.0, 0.0, 12.0, , 6.0 +NCCN1CCNCC1, 0.0, 24.0, 0.0, 3.0, -1.08749997615814, 2.0, 1.78999996185303, 38.6932983398438, 1.18265628814697, -1.30900001525879, 2.0, 0.0, 2.0, 9.0, , 0.0 +Nc1ccc(C(=O)Oc2ccccc2)c(O)c1, 12.0, 28.0, 0.0, 3.0, -1.30130004882812, 3.0, 2.45000004768372, 13.0783996582031, 1.69338166713715, 3.33299994468689, 0.0, 17.0, 2.0, 18.0, , 12.0 +COCN(C(=O)CCl)c1c(CC)cccc1CC, 6.0, 38.0, 0.0, 8.0, 0.475199997425079, 7.0, 2.55999994277954, 49.869800567627, 0.225815042853355, 3.94099998474121, 2.0, 9.0, 0.0, 18.0, , 6.0 +CCCBr, 0.0, 11.0, 0.0, 4.0, 0.663699984550476, 1.0, 1.67999994754791, 22.1215991973877, 0.440497696399689, 2.09400010108948, 3.0, 0.0, 0.0, 3.0, , 0.0 +OCCN(CC)CC, 0.0, 23.0, 0.0, 8.0, 0.28150001168251, 4.0, 1.89999997615814, 34.8680000305176, 0.0792422518134117, 0.200000002980232, 2.0, 0.0, 1.0, 7.0, , 0.0 +CCC(=O)C, 0.0, 13.0, 0.0, 5.0, -0.16779999434948, 1.0, 1.78999996185303, 21.2182998657227, 0.0281568393111229, 0.437999993562698, 4.0, 1.0, 0.0, 4.0, , 0.0 +CC(=NO)CC, 0.0, 15.0, 0.0, 6.0, -0.125900000333786, 1.0, 1.67999994754791, 24.7532005310059, 0.0158508103340864, 0.680999994277954, 4.0, 3.0, 1.0, 5.0, , 0.0 +O=C(c1ccccc1)c1ccccc1, 12.0, 24.0, 1.0, 2.0, -0.263799995183945, 2.0, 2.77999997138977, 5.34600019454956, 0.0695904418826103, 5.67700004577637, 0.0, 14.0, 0.0, 15.0, , 12.0 +CCOP(=O)(OCC)Cc1ccccc1, 6.0, 32.0, 0.0, 9.0, 0.285800009965897, 6.0, 2.23000001907349, 33.869499206543, 0.0816816389560699, 3.47499990463257, 2.0, 6.0, 0.0, 15.0, , 6.0 +CCCc1ccc(O)cc1, 6.0, 22.0, 0.0, 3.0, -0.634599983692169, 2.0, 2.33999991416931, 16.2402992248535, 0.402717173099518, 3.50500011444092, 3.0, 7.0, 1.0, 10.0, , 6.0 +O=Cc1ccc(Cl)cc1, 6.0, 14.0, 0.0, 2.0, 0.551900029182434, 1.0, 2.00999999046326, 11.9095001220703, 0.304593622684479, 2.54299998283386, 0.0, 8.0, 0.0, 9.0, , 6.0 +COC(C)(C)C, 0.0, 18.0, 0.0, 6.0, 0.981800019741058, 1.0, 1.89999997615814, 26.8162994384766, 0.963931262493134, 1.32000005245209, 0.0, 0.0, 0.0, 5.0, , 0.0 +[I-].Clc1cccc[n+]1C, 6.0, 17.0, 0.0, 0.0, , 0.0, 1.78999996185303, , , 2.8989999294281, 0.0, 0.0, 1.0, 8.0, , 0.0 +O=Cc1ccccc1N(=O)=O, 6.0, 16.0, 0.0, 2.0, -0.238999992609024, 2.0, 1.78999996185303, 9.17969989776611, 0.0571210011839867, 2.54500007629395, 0.0, 11.0, 0.0, 11.0, , 6.0 +C1CCCO1, 0.0, 13.0, 0.0, 0.0, -0.706900000572205, 0.0, 1.78999996185303, 16.86669921875, 0.499707609415054, 0.526000022888184, 0.0, 0.0, 0.0, 5.0, , 0.0 +CCCCCCCC#CCO, 0.0, 29.0, 0.0, 11.0, -1.1845999956131, 5.0, 2.45000004768372, 41.1623001098633, 1.40327715873718, 3.67700004577637, 10.0, 2.0, 1.0, 10.0, , 0.0 +CC(=O)C, 0.0, 10.0, 0.0, 4.0, -0.244000002741814, 0.0, 1.67999994754791, 16.1947994232178, 0.0595359988510609, 0.185000002384186, 3.0, 1.0, 0.0, 3.0, , 0.0 +O=Cc1cc(ccc1Cl)N(=O)=O, 6.0, 16.0, 0.0, 2.0, 0.505299985408783, 2.0, 1.67999994754791, 14.7952995300293, 0.255328088998795, 2.4300000667572, 0.0, 11.0, 0.0, 12.0, , 6.0 +NC12CC3CC(CC(C3)C2)C1, 0.0, 28.0, 0.0, 0.0, -1.5786999464035, 0.0, 2.45000004768372, 44.1259002685547, 2.4922935962677, 2.31200003623962, 0.0, 0.0, 1.0, 13.0, , 0.0 +CCCCN, 0.0, 16.0, 0.0, 5.0, -1.26300001144409, 2.0, 1.78999996185303, 20.6562004089355, 1.59516894817352, 0.783999979496002, 4.0, 0.0, 1.0, 4.0, , 0.0 +Nc1ccc(Cl)cc1, 6.0, 14.0, 0.0, 0.0, -0.00559999980032444, 0.0, 1.89999997615814, 9.83769989013672, 3.13599994115066e-05, 1.86199998855591, 0.0, 7.0, 1.0, 8.0, , 6.0 +CCCSCCSCCC, 0.0, 28.0, 0.0, 10.0, 0.754199981689453, 7.0, 2.11999988555908, 52.0564002990723, 0.568817615509033, 3.71399998664856, 3.0, 0.0, 0.0, 9.0, , 0.0 +CCc1ccccn1, 6.0, 17.0, 0.0, 2.0, -0.236699998378754, 1.0, 2.11999988555908, 8.81029987335205, 0.056026890873909, 2.25500011444092, 2.0, 6.0, 0.0, 8.0, , 6.0 +NC(=O)c1ccc(cc1)N(=O)=O, 6.0, 18.0, 0.0, 3.0, -0.681400001049042, 2.0, 1.67999994754791, 10.3273000717163, 0.464305967092514, 1.19200003147125, 0.0, 12.0, 1.0, 12.0, , 6.0 +O[C@@H]1CCCCC1c1ccccc1, 6.0, 29.0, 0.0, 0.0, -1.42519998550415, 1.0, 2.67000007629395, 21.9519004821777, 2.03119492530823, 4.53299999237061, 0.0, 6.0, 1.0, 14.0, , 6.0 +Brc1cscc1, 5.0, 9.0, 0.0, 0.0, 1.47940003871918, 0.0, 1.67999994754791, 16.392599105835, 2.18862438201904, 2.55299997329712, 0.0, 5.0, 0.0, 6.0, , 5.0 +c1ccc(cc1)c1cccc(n1)c1ccccc1, 18.0, 31.0, 1.0, 0.0, 0.0, 2.0, 3.22000002861023, 0.0, 0.0, 7.36399984359741, 0.0, 18.0, 0.0, 20.0, , 18.0 +CCCCCCCCC(=O)C, 0.0, 31.0, 0.0, 11.0, -1.89579999446869, 7.0, 2.45000004768372, 38.6879005432129, 3.59405755996704, 3.85199999809265, 10.0, 1.0, 0.0, 10.0, , 0.0 +CC=O, 0.0, 7.0, 0.0, 3.0, -0.182500004768372, 0.0, 1.57000005245209, 11.7182998657227, 0.033306248486042, 0.333999991416931, 2.0, 1.0, 0.0, 2.0, , 0.0 +Oc1c(Cl)cc(Cl)c(Cl)c1Cl, 6.0, 13.0, 0.0, 0.0, 2.51690006256104, 0.0, 1.57000005245209, 25.0270004272461, 6.33478546142578, 2.21700000762939, 0.0, 7.0, 1.0, 11.0, , 6.0 +CN=C(O)Oc1ccc(N(C)C)c(C)c1, 6.0, 31.0, 0.0, 5.0, 1.09500002861023, 3.0, 2.23000001907349, 35.0377006530762, 1.19902503490448, 2.50799989700317, 0.0, 11.0, 1.0, 15.0, , 6.0 +OC(=O)c1cccc(n1)C(=O)O, 6.0, 17.0, 0.0, 3.0, -0.479600012302399, 2.0, 1.67999994754791, 14.4385995864868, 0.230016157031059, 0.649999976158142, 0.0, 12.0, 2.0, 12.0, , 6.0 +CCOC(OCC)CN(C)CC(OCC)OCC, 0.0, 47.0, 1.0, 18.0, 1.19749999046326, 12.0, 2.33999991416931, 70.8125, 1.43400621414185, 1.34300005435944, 2.0, 0.0, 0.0, 17.0, , 0.0 +O=Cc1cc(Br)c(O)c(OC)c1N(=O)=O, 6.0, 21.0, 0.0, 2.0, 0.137700006365776, 3.0, 1.57000005245209, 27.659200668335, 0.0189612898975611, 1.36099994182587, 0.0, 13.0, 1.0, 15.0, , 6.0 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50.0, 1.0, 3.0, 0.901400029659271, 2.0, 3.44000005722046, 63.4715995788574, 0.812521934509277, 7.94600009918213, 3.0, 6.0, 1.0, 24.0, , 6.0 +ClCCCCCCl, 0.0, 17.0, 0.0, 7.0, 0.647800028324127, 4.0, 1.78999996185303, 29.3903999328613, 0.419644832611084, 2.81399989128113, 5.0, 0.0, 0.0, 6.0, , 0.0 +CCCCC(=O)C, 0.0, 19.0, 0.0, 7.0, -0.743799984455109, 3.0, 2.00999999046326, 27.0415000915527, 0.553238451480865, 1.57599997520447, 6.0, 1.0, 0.0, 6.0, , 0.0 +Cc1ccc(cc1)N(C)C, 6.0, 23.0, 0.0, 2.0, 0.859799981117249, 1.0, 2.33999991416931, 19.7935009002686, 0.739256024360657, 2.92899990081787, 0.0, 7.0, 0.0, 10.0, , 6.0 +Clc1nc(Cl)c(Cl)c(Cl)c1Cl, 6.0, 11.0, 0.0, 0.0, 3.30029988288879, 0.0, 1.35000002384186, 29.0512008666992, 10.8919801712036, 2.65000009536743, 0.0, 6.0, 0.0, 11.0, , 6.0 +CC(C)c1cccc(C(C)C)c1N, 6.0, 32.0, 0.0, 3.0, 0.395900011062622, 2.0, 2.67000007629395, 32.7577018737793, 0.156736806035042, 4.35500001907349, 3.0, 7.0, 1.0, 13.0, , 6.0 +ClC(Cl)c1c(Cl)cccc1Cl, 6.0, 15.0, 0.0, 3.0, 2.68819999694824, 1.0, 1.78999996185303, 26.6131000518799, 7.22641944885254, 3.85999989509583, 0.0, 6.0, 0.0, 11.0, , 6.0 +Clc1cc(C)[nH]c(=N)n1, 0.0, 19.0, 0.0, 0.0, -0.0907000005245209, 0.0, 1.57000005245209, 32.6875991821289, 0.00822648964822292, 1.33200001716614, 0.0, 4.0, 3.0, 9.0, , 0.0 +N#Cc1c(C)cc(C)nc1O, 6.0, 19.0, 0.0, 2.0, 0.655900001525879, 0.0, 2.00999999046326, 19.9978008270264, 0.430204808712006, 1.10500001907349, 0.0, 9.0, 1.0, 11.0, , 6.0 +Cc1ccc(Cl)c(Cl)c1, 6.0, 15.0, 0.0, 0.0, 2.13059997558594, 0.0, 2.00999999046326, 16.7332992553711, 4.53945636749268, 3.31100010871887, 0.0, 6.0, 0.0, 9.0, , 6.0 +Brc1cc(Br)c(O)c(Br)c1, 6.0, 13.0, 0.0, 0.0, 2.20609998703003, 0.0, 1.67999994754791, 28.3619003295898, 4.86687707901001, 3.13499999046326, 0.0, 7.0, 1.0, 10.0, , 6.0 +CC(Cl)(Cl)Cl, 0.0, 8.0, 0.0, 5.0, 2.02929997444153, 0.0, 1.35000002384186, 26.2173004150391, 4.11805868148804, 2.46900010108948, 2.0, 0.0, 0.0, 4.0, , 0.0 +Cc1cccc(Cl)n1, 6.0, 14.0, 0.0, 0.0, 0.973200023174286, 0.0, 1.89999997615814, 11.8346996307373, 0.94711822271347, 2.37800002098083, 0.0, 6.0, 0.0, 8.0, , 6.0 +ClC(=C(Cl)Cl)Cl, 0.0, 6.0, 0.0, 6.0, 2.42880010604858, 0.0, 1.24000000953674, 30.9454002380371, 5.89906930923462, 3.02600002288818, 2.0, 2.0, 0.0, 5.0, , 0.0 +CCC(C)(O)CC, 0.0, 21.0, 0.0, 7.0, -0.779100000858307, 2.0, 2.00999999046326, 28.2206993103027, 0.606996834278107, 1.51699995994568, 5.0, 0.0, 1.0, 6.0, , 0.0 +c1ccc2ccccc2c1, 11.0, 18.0, 1.0, 0.0, 0.0, 0.0, 2.55999994277954, 0.0, 0.0, 5.93800020217896, 0.0, 10.0, 0.0, 11.0, , 10.0 +CCNCC, 0.0, 16.0, 0.0, 5.0, 0.284999996423721, 2.0, 1.78999996185303, 23.2810001373291, 0.0812250003218651, 0.670000016689301, 2.0, 0.0, 1.0, 4.0, , 0.0 +N#Cc1cc(Cl)c(O)c(Cl)c1, 6.0, 14.0, 0.0, 2.0, 1.06299996376038, 0.0, 1.78999996185303, 19.9944000244141, 1.12996900081635, 1.37300002574921, 0.0, 9.0, 1.0, 11.0, , 6.0 +O=Cc1ccccc1, 6.0, 14.0, 0.0, 2.0, -0.192399993538857, 1.0, 2.11999988555908, 6.29390001296997, 0.0370177589356899, 3.07999992370605, 0.0, 8.0, 0.0, 8.0, , 6.0 +Nc1ccc(Cl)c(Cl)c1, 6.0, 14.0, 0.0, 0.0, 0.738699972629547, 0.0, 1.78999996185303, 15.4533004760742, 0.545677661895752, 1.95799994468689, 0.0, 7.0, 1.0, 9.0, , 6.0 +C=CCC#N, 0.0, 10.0, 0.0, 5.0, 0.77700001001358, 1.0, 1.78999996185303, 20.8950004577637, 0.603729009628296, 0.675999999046326, 4.0, 2.0, 0.0, 4.0, , 0.0 +O.[Na+].[O-]C1=NS(=O)(=O)c2ccccc12, 6.0, 20.0, , 0.0, , 0.0, 1.46000003814697, , , , 0.0, 12.0, 1.0, 13.0, , 6.0 +CC(CC)C=O, 0.0, 16.0, 0.0, 6.0, -0.134299993515015, 2.0, 1.89999997615814, 24.4582996368408, 0.0180364903062582, 1.44900000095367, 4.0, 1.0, 0.0, 5.0, , 0.0 +[Sn].[CH2]CCC.[CH2]CCC.[CH2]CCC.[CH2]CCC.[H].[H], 0.0, 61.0, 1.0, 4.0, -1.89359998703003, 4.0, 3.10999989509583, 70.4823989868164, 3.58572101593018, 10.46399974823, 4.0, 0.0, 0.0, 12.0, , 0.0 +CCOC(=O)CC(=O)OCC, 0.0, 23.0, 0.0, 11.0, 0.558000028133392, 6.0, 1.78999996185303, 37.1136016845703, 0.311363995075226, 1.18900001049042, 3.0, 3.0, 0.0, 10.0, , 0.0 +OCC/C=C/CC, 0.0, 19.0, 0.0, 7.0, -0.505599975585938, 3.0, 2.00999999046326, 29.3173007965088, 0.255631357431412, 1.47300004959106, 6.0, 2.0, 1.0, 6.0, , 0.0 +CC(=O)c1ccccc1, 6.0, 17.0, 0.0, 3.0, -0.253899991512299, 1.0, 2.23000001907349, 10.7704000473022, 0.0644652098417282, 2.93099999427795, 2.0, 8.0, 0.0, 9.0, , 6.0 +Fc1c(N)c(F)c(F)c(F)c1F, 6.0, 14.0, 0.0, 0.0, 1.64859998226166, 0.0, 1.46000003814697, 8.5846004486084, 2.71788191795349, 1.56099998950958, 0.0, 7.0, 1.0, 12.0, , 6.0 +Oc1ccccc1, 6.0, 13.0, 0.0, 0.0, -0.460299998521805, 0.0, 2.00999999046326, 2.56459999084473, 0.211876094341278, 2.04399991035461, 0.0, 7.0, 1.0, 7.0, , 6.0 +CCOc1ccc(C=O)cc1, 6.0, 21.0, 0.0, 3.0, 0.00620000017806888, 3.0, 2.23000001907349, 17.9034996032715, 3.84400009352248e-05, 2.42600011825562, 2.0, 9.0, 0.0, 11.0, , 6.0 +Clc1ccc(C(=N)O)c(Cl)c1, 6.0, 16.0, 0.0, 2.0, 1.40699994564056, 1.0, 1.78999996185303, 19.7075996398926, 1.97964894771576, 2.63100004196167, 0.0, 9.0, 2.0, 11.0, , 6.0 +CN1CCCC1c1cccnc1.OS(=O)(=O)O, 6.0, 33.0, 0.0, 5.0, -1.1570999622345, 1.0, 1.78999996185303, 35.7252006530762, 1.33888041973114, -0.279000014066696, 0.0, 6.0, 2.0, 17.0, , 6.0 +Oc1ccc(cc1)N(=O)=O, 6.0, 15.0, 0.0, 2.0, -0.506900012493134, 1.0, 1.67999994754791, 5.45039987564087, 0.256947606801987, 1.72000002861023, 0.0, 10.0, 1.0, 10.0, , 6.0 +CCCCOC(=O)CCCCC(=O)OCCCC, 0.0, 44.0, 1.0, 18.0, -1.71480000019073, 13.0, 2.55999994277954, 60.3731994628906, 2.94053912162781, 3.34800004959106, 6.0, 3.0, 0.0, 17.0, , 0.0 +C=CCc1ccccc1O, 6.0, 20.0, 0.0, 3.0, 0.568400025367737, 2.0, 2.33999991416931, 17.4664001464844, 0.323078572750092, 2.92799997329712, 3.0, 7.0, 1.0, 10.0, , 6.0 +O=Cc1cc(Br)ccc1O, 6.0, 15.0, 0.0, 2.0, 0.236100003123283, 1.0, 1.89999997615814, 17.4575996398926, 0.0557432100176811, 2.34699988365173, 0.0, 9.0, 1.0, 10.0, , 6.0 +OCC/C=C\CC, 0.0, 19.0, 0.0, 7.0, -0.505599975585938, 3.0, 2.00999999046326, 29.3173007965088, 0.255631357431412, 1.47300004959106, 6.0, 2.0, 1.0, 6.0, , 0.0 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0.0370177589356899, 1.05099999904633, 0.0, 8.0, 0.0, 8.0, , 6.0 +O=N(=O)c1ccc(cc1)Oc1ccccc1, 12.0, 25.0, 0.0, 3.0, -0.200699999928474, 3.0, 2.33999991416931, 4.5048999786377, 0.0402804911136627, 4.78200006484985, 0.0, 16.0, 0.0, 17.0, , 12.0 +c1ccc(cc1)Oc1ccccc1, 12.0, 23.0, 1.0, 0.0, -0.154100000858307, 2.0, 2.67000007629395, 1.61909997463226, 0.0237468108534813, 5.10599994659424, 0.0, 13.0, 0.0, 14.0, , 12.0 +Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C, 6.0, 49.0, 1.0, 3.0, 4.20830011367798, 3.0, 3.32999992370605, 59.9449996948242, 17.709789276123, 7.6399998664856, 0.0, 7.0, 1.0, 19.0, , 6.0 +CCCCCC, 0.0, 20.0, 0.0, 6.0, -1.04939997196198, 3.0, 2.11999988555908, 23.4437999725342, 1.10124039649963, 3.75399994850159, 6.0, 0.0, 0.0, 5.0, , 0.0 +CCOC(=O)c1ccccc1C(=O)OCC, 6.0, 30.0, 0.0, 5.0, 0.52319997549057, 6.0, 2.33999991416931, 32.5643997192383, 0.273738235235214, 3.1800000667572, 2.0, 12.0, 0.0, 16.0, , 6.0 +CN=C(O)ON=CC(C)(C)SC, 0.0, 26.0, 0.0, 12.0, 1.48800003528595, 4.0, 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0.0, 0.0, 0.0, 12.0, , 0.0 +Cc1c(cccc1Cl)N=CO, 6.0, 19.0, 0.0, 3.0, 1.23580002784729, 1.0, 2.00999999046326, 20.9465007781982, 1.52720165252686, 2.6010000705719, 0.0, 9.0, 1.0, 11.0, , 6.0 +CO, 0.0, 6.0, 0.0, 1.0, -0.358000010251999, 0.0, 1.46000003814697, 8.2613000869751, 0.128163993358612, -0.499000012874603, 0.0, 0.0, 1.0, 1.0, , 0.0 +OC1C[C@H]2CC[C@@H]1C2, 0.0, 20.0, 0.0, 0.0, -0.293700009584427, 0.0, 2.11999988555908, 29.7889003753662, 0.0862596929073334, 1.22500002384186, 0.0, 0.0, 1.0, 9.0, , 0.0 +OCCOCCOCC, 0.0, 23.0, 0.0, 9.0, -0.36939999461174, 6.0, 1.78999996185303, 34.6421012878418, 0.136456355452538, -0.456000000238419, 2.0, 0.0, 1.0, 8.0, , 0.0 +COc1cc(C=O)c(OC)cc1OC, 6.0, 26.0, 0.0, 2.0, -0.347799986600876, 4.0, 2.11999988555908, 28.2413005828857, 0.120964840054512, 1.11500000953674, 0.0, 11.0, 0.0, 14.0, , 6.0 +CCCCCCCCCCCN, 0.0, 37.0, 0.0, 12.0, -3.27900004386902, 9.0, 2.55999994277954, 41.0373992919922, 10.7518405914307, 4.76700019836426, 11.0, 0.0, 1.0, 11.0, , 0.0 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21.1116008758545, 0.95355224609375, 1.5809999704361, 0.0, 8.0, 1.0, 11.0, , 6.0 +CC(O)CC#C, 0.0, 14.0, 0.0, 6.0, 0.367900013923645, 1.0, 1.89999997615814, 24.4908008575439, 0.135350406169891, 0.386999994516373, 5.0, 2.0, 1.0, 5.0, , 0.0 +CCN(CC)CCCC(=O)C, 0.0, 30.0, 0.0, 11.0, 0.223100006580353, 6.0, 2.23000001907349, 45.8223991394043, 0.0497736111283302, 1.07200002670288, 5.0, 1.0, 0.0, 10.0, , 0.0 +CCCSCCC, 0.0, 21.0, 0.0, 7.0, 0.140400007367134, 4.0, 2.00999999046326, 34.8385009765625, 0.0197121594101191, 2.74300003051758, 3.0, 0.0, 0.0, 6.0, , 0.0 +CCCCCCCCC(=O)O, 0.0, 29.0, 0.0, 11.0, -1.88170003890991, 7.0, 2.23000001907349, 35.1367988586426, 3.54079484939575, 3.58699989318848, 9.0, 3.0, 1.0, 10.0, , 0.0 +N#Cc1ccccn1, 6.0, 12.0, 0.0, 2.0, 0.0346999987959862, 0.0, 1.89999997615814, 6.19859981536865, 0.00120408996008337, 1.1360000371933, 0.0, 8.0, 0.0, 8.0, , 6.0 +CCCCCCCCCCCC(=O)C, 0.0, 40.0, 1.0, 14.0, -2.75979995727539, 10.0, 2.77999997138977, 47.4226989746094, 7.61649608612061, 5.55900001525879, 13.0, 1.0, 0.0, 13.0, , 0.0 +C#CC(C)(O)c1ccccc1, 6.0, 21.0, 0.0, 5.0, 0.459199994802475, 1.0, 2.45000004768372, 18.3642997741699, 0.210864633321762, 2.89000010490417, 4.0, 6.0, 1.0, 11.0, , 6.0 +CCCCCCCCO, 0.0, 27.0, 0.0, 9.0, -2.12540006637573, 6.0, 2.23000001907349, 30.6450996398926, 4.51732492446899, 3.12700009346008, 8.0, 0.0, 1.0, 8.0, , 0.0 +N#CCCCCCCC#N, 0.0, 22.0, 0.0, 10.0, -1.01300001144409, 5.0, 2.11999988555908, 33.1419982910156, 1.02616894245148, 1.36600005626678, 8.0, 2.0, 0.0, 9.0, , 0.0 +CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC, 0.0, 65.0, 1.0, 26.0, -2.03069996833801, 21.0, 2.55999994277954, 93.4414978027344, 4.12374258041382, 2.78999996185303, 4.0, 5.0, 0.0, 25.0, , 0.0 +C=Cc1ccc(cc1)C(C)(C)C, 6.0, 28.0, 1.0, 3.0, 2.26370000839233, 2.0, 2.77999997138977, 29.2740001678467, 5.12433767318726, 6.96000003814697, 2.0, 8.0, 0.0, 12.0, , 6.0 +CN=C(O)Oc1cccc2CC(C)(C)Oc12, 6.0, 31.0, 0.0, 5.0, 0.996399998664856, 2.0, 2.33999991416931, 35.3858985900879, 0.992812931537628, 3.06699991226196, 0.0, 11.0, 1.0, 17.0, , 6.0 +Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C, 6.0, 40.0, 1.0, 3.0, 3.29410004615784, 2.0, 3.0, 46.3203010559082, 10.851095199585, 5.95699977874756, 0.0, 7.0, 1.0, 16.0, , 6.0 +Oc1ccccc1O, 6.0, 14.0, 0.0, 0.0, -0.92059999704361, 0.0, 1.89999997615814, 5.12919998168945, 0.847504377365112, 1.29900002479553, 0.0, 8.0, 2.0, 8.0, , 6.0 +CCCCCCCCCN, 0.0, 31.0, 0.0, 10.0, -2.70300006866455, 7.0, 2.33999991416931, 35.2141990661621, 7.30620908737183, 3.62899994850159, 9.0, 0.0, 1.0, 9.0, , 0.0 +[I-].C[N+](C)(C)c1ccccc1, 6.0, 25.0, 0.0, 4.0, , 1.0, 2.23000001907349, , , 3.46499991416931, 0.0, 7.0, 0.0, 10.0, , 6.0 +O=C(OCc1ccccc1)C(=C)C, 6.0, 25.0, 0.0, 7.0, 1.07439994812012, 4.0, 2.45000004768372, 25.4330997467041, 1.15433537960052, 3.62199997901917, 3.0, 6.0, 0.0, 13.0, , 6.0 +O=Cc1ccccc1C, 6.0, 17.0, 0.0, 2.0, 0.449600011110306, 1.0, 2.23000001907349, 11.7959995269775, 0.202140167355537, 3.40300011634827, 0.0, 8.0, 0.0, 9.0, , 6.0 +NCCCN, 0.0, 15.0, 0.0, 5.0, -1.76460003852844, 2.0, 1.57000005245209, 20.7801990509033, 3.11381316184998, -0.984000027179718, 3.0, 0.0, 2.0, 4.0, , 0.0 +CC(C)(C)SSC(C)(C)C, 0.0, 28.0, 0.0, 10.0, 3.24839997291565, 3.0, 2.11999988555908, 54.5880012512207, 10.5521020889282, 3.66599988937378, 3.0, 0.0, 0.0, 9.0, , 0.0 +Oc1cccnc1Br, 6.0, 12.0, 0.0, 0.0, 0.284900009632111, 0.0, 1.67999994754791, 11.4834003448486, 0.0811680108308792, 1.25600004196167, 0.0, 7.0, 1.0, 8.0, , 6.0 +CC(=CC=C(C)C)C, 0.0, 22.0, 0.0, 8.0, 3.11240005493164, 1.0, 2.33999991416931, 40.2053985595703, 9.68703365325928, 3.12800002098083, 6.0, 4.0, 0.0, 7.0, , 0.0 +OCCNCC, 0.0, 17.0, 0.0, 6.0, -0.504800021648407, 3.0, 1.67999994754791, 25.2794990539551, 0.25482302904129, -0.462000012397766, 2.0, 0.0, 2.0, 5.0, , 0.0 +Oc1ccc(cc1)N=C(C)O, 6.0, 20.0, 0.0, 4.0, -0.532000005245209, 1.0, 2.00999999046326, 16.4654006958008, 0.28302401304245, 1.66600000858307, 0.0, 10.0, 2.0, 11.0, , 6.0 +Clc1cccc(c1)N(=O)=O, 6.0, 14.0, 0.0, 2.0, 0.697700023651123, 1.0, 1.67999994754791, 8.50139999389648, 0.486785292625427, 2.77900004386902, 0.0, 9.0, 0.0, 10.0, , 6.0 +Cc1ccccc1O, 6.0, 16.0, 0.0, 0.0, 0.181700006127357, 0.0, 2.11999988555908, 8.06669998168945, 0.033014889806509, 2.15599989891052, 0.0, 7.0, 1.0, 8.0, , 6.0 +CC#N, 0.0, 6.0, 0.0, 3.0, 0.044599998742342, 0.0, 1.57000005245209, 11.6230001449585, 0.00198915996588767, 0.0309999994933605, 2.0, 1.0, 0.0, 2.0, , 0.0 +CCOP(=S)(Oc1ccc(cc1)N(=O)=O)c1ccccc1, 12.0, 35.0, 1.0, 6.0, 0.766600012779236, 6.0, 2.23000001907349, 30.2910995483398, 0.58767557144165, 6.44199991226196, 2.0, 19.0, 0.0, 22.0, , 12.0 +CCCO, 0.0, 12.0, 0.0, 4.0, -0.685400009155273, 1.0, 1.67999994754791, 16.0870990753174, 0.469773173332214, 0.282000005245209, 3.0, 0.0, 1.0, 3.0, , 0.0 +O=N(=O)c1c(Cl)cc(Cl)c(N(=O)=O)c1Cl, 6.0, 16.0, 0.0, 3.0, 2.13969993591309, 2.0, 1.12999999523163, 22.6184005737305, 4.57831621170044, 2.85800004005432, 0.0, 12.0, 0.0, 15.0, , 6.0 +CCCCC(CC)CO, 0.0, 27.0, 0.0, 9.0, -1.26059997081757, 5.0, 2.23000001907349, 35.0635986328125, 1.58911240100861, 2.85500001907349, 7.0, 0.0, 1.0, 8.0, , 0.0 +Oc1ccc(cc1)C(C)(C)C, 6.0, 25.0, 0.0, 3.0, 1.09590005874634, 1.0, 2.45000004768372, 21.6914005279541, 1.20099675655365, 4.05000019073486, 0.0, 7.0, 1.0, 11.0, , 6.0 +N#CCCCCC#N, 0.0, 16.0, 0.0, 8.0, -0.437000006437302, 3.0, 1.89999997615814, 27.3187999725342, 0.190969005227089, 0.228000000119209, 6.0, 2.0, 0.0, 7.0, , 0.0 +O=Cc1cc(Cl)ccc1O, 6.0, 15.0, 0.0, 2.0, 0.0916000008583069, 1.0, 1.89999997615814, 14.474100112915, 0.00839055981487036, 2.0090000629425, 0.0, 9.0, 1.0, 10.0, , 6.0 +BrC(Br)c1ccccc1C(Br)Br, 6.0, 18.0, 1.0, 3.0, 3.24519991874695, 2.0, 1.89999997615814, 42.030200958252, 10.5313234329224, 6.31400012969971, 0.0, 6.0, 0.0, 12.0, , 6.0 +CCCCOCCCC, 0.0, 27.0, 0.0, 9.0, -1.18029999732971, 6.0, 2.23000001907349, 34.4873008728027, 1.39310812950134, 2.72000002861023, 4.0, 0.0, 0.0, 8.0, , 0.0 +O=C1C2CC3CC(C2)CC1C3, 0.0, 25.0, 0.0, 0.0, -0.853399991989136, 0.0, 2.45000004768372, 42.521800994873, 0.728291571140289, 1.84200000762939, 0.0, 2.0, 0.0, 13.0, , 0.0 +CC(O)CC(C)(C)O, 0.0, 22.0, 0.0, 8.0, -0.0700000002980232, 2.0, 1.89999997615814, 32.6455993652344, 0.00490000005811453, 0.486999988555908, 5.0, 0.0, 2.0, 7.0, , 0.0 +CC(=O)c1ccc(Cl)c(Cl)c1Cl, 6.0, 17.0, 0.0, 3.0, 1.97899997234344, 1.0, 1.89999997615814, 27.6172008514404, 3.91644096374512, 2.58599996566772, 2.0, 8.0, 0.0, 12.0, , 6.0 +Cl.[O-]C(=O)C[n+]1ccccc1, 6.0, 20.0, 0.0, 4.0, -2.56329989433289, 2.0, 1.78999996185303, 9.50349998474121, 6.57050704956055, 0.781000018119812, 2.0, 3.0, 1.0, 10.0, , 0.0 +Oc1ccccc1C(=Nc1ccccc1)O, 12.0, 27.0, 0.0, 3.0, -0.541899979114532, 2.0, 2.55999994277954, 11.0410003662109, 0.293655604124069, 4.63000011444092, 0.0, 16.0, 2.0, 17.0, , 12.0 +Clc1ccc(cc1)Oc1ccccc1N(=O)=O, 12.0, 25.0, 0.0, 2.0, 0.543600022792816, 3.0, 2.23000001907349, 10.1204996109009, 0.295500963926315, 4.66699981689453, 0.0, 16.0, 0.0, 18.0, , 12.0 +O=Cc1cccc(Oc2ccc(cc2)C(C)(C)C)c1, 12.0, 37.0, 1.0, 3.0, 1.20969998836517, 4.0, 3.10999989509583, 27.0398006439209, 1.46337413787842, 6.55200004577637, 0.0, 15.0, 0.0, 20.0, , 12.0 +CCc1ccc(O)cc1, 6.0, 19.0, 0.0, 2.0, -0.153400003910065, 1.0, 2.23000001907349, 12.9151000976562, 0.0235315598547459, 2.93600010871887, 2.0, 7.0, 1.0, 9.0, , 6.0 +O=C1CC(=O)CC(C)(C)C1, 0.0, 22.0, 0.0, 0.0, 0.49099999666214, 0.0, 2.11999988555908, 37.964298248291, 0.24108099937439, 0.573000013828278, 0.0, 2.0, 0.0, 10.0, , 0.0 +CCOC(=O)C(Cl)C(=O)OCC, 0.0, 23.0, 0.0, 12.0, 1.11039996147156, 6.0, 1.67999994754791, 41.502799987793, 1.23298811912537, 1.38699996471405, 3.0, 3.0, 0.0, 11.0, , 0.0 +CN=C(O)ON=C(SC)C(=O)N(C)C, 0.0, 27.0, 0.0, 14.0, 0.532599985599518, 5.0, 1.46000003814697, 53.7678985595703, 0.283662766218185, 0.953999996185303, 2.0, 9.0, 1.0, 13.0, , 0.0 +Clc1ccc(cc1)C(=O)c1ccccc1N, 12.0, 26.0, 0.0, 1.0, -0.269400000572205, 2.0, 2.55999994277954, 15.1836996078491, 0.0725763589143753, 4.11700010299683, 0.0, 15.0, 1.0, 17.0, , 12.0 +C=CC=O, 0.0, 8.0, 0.0, 4.0, 0.408399999141693, 1.0, 1.67999994754791, 16.3659992218018, 0.166790559887886, 0.293000012636185, 3.0, 4.0, 0.0, 3.0, , 0.0 +NCCN, 0.0, 12.0, 0.0, 4.0, -1.47660005092621, 1.0, 1.46000003814697, 17.8686008453369, 2.18034744262695, -1.34200000762939, 2.0, 0.0, 2.0, 3.0, , 0.0 +CCN1C(=O)CC(=O)N(CC)C1=S, 0.0, 25.0, 0.0, 2.0, 0.764599978923798, 2.0, 1.78999996185303, 52.3466987609863, 0.584613144397736, -0.247999995946884, 2.0, 8.0, 0.0, 13.0, , 0.0 +Cc1cccnc1, 6.0, 14.0, 0.0, 0.0, 0.642000019550323, 0.0, 2.00999999046326, 5.50209999084473, 0.412164002656937, 1.51199996471405, 0.0, 6.0, 0.0, 7.0, , 6.0 +O1CCOCC1, 0.0, 14.0, 0.0, 0.0, -0.261799991130829, 0.0, 1.67999994754791, 22.0869998931885, 0.0685392394661903, -0.379999995231628, 0.0, 0.0, 0.0, 6.0, , 0.0 +O=N(=O)c1ccccc1, 6.0, 14.0, 0.0, 3.0, -0.0465999990701675, 1.0, 1.78999996185303, 2.88579988479614, 0.00217155995778739, 2.89400005340576, 0.0, 9.0, 0.0, 9.0, , 6.0 +OCCCl, 0.0, 9.0, 0.0, 4.0, 0.307200014591217, 1.0, 1.46000003814697, 17.6046009063721, 0.0943718403577805, 0.266000002622604, 2.0, 0.0, 1.0, 3.0, , 0.0 +OCC(Br)CBr, 0.0, 12.0, 0.0, 6.0, 1.29009997844696, 2.0, 1.46000003814697, 32.5850982666016, 1.6643580198288, 1.5809999704361, 3.0, 0.0, 1.0, 5.0, , 0.0 +Oc1cc(Cl)c(Cl)cc1O, 6.0, 14.0, 0.0, 0.0, 0.568000018596649, 0.0, 1.67999994754791, 16.3603992462158, 0.322623997926712, 1.49100005626678, 0.0, 8.0, 2.0, 10.0, , 6.0 +Ic1cc(I)c(O)c(I)c1, 6.0, 13.0, 0.0, 0.0, 3.79999995231628, 0.0, 1.67999994754791, 44.4031982421875, 14.4399995803833, 3.73499989509583, 0.0, 7.0, 1.0, 10.0, , 6.0 +CCCCN(C=O)CCCC, 0.0, 30.0, 0.0, 11.0, -1.72990000247955, 7.0, 2.23000001907349, 41.6621017456055, 2.99255394935608, 2.31599998474121, 4.0, 3.0, 0.0, 10.0, , 0.0 +O=C(c1ccccc1)c1ccncc1, 12.0, 23.0, 0.0, 2.0, -0.263799995183945, 2.0, 2.55999994277954, 5.34600019454956, 0.0695904418826103, 3.64800000190735, 0.0, 14.0, 0.0, 15.0, , 12.0 +C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C1, 0.0, 52.0, 1.0, 2.0, 1.96809995174408, 2.0, 3.44000005722046, 89.8181991577148, 3.8734176158905, 6.31599998474121, 2.0, 3.0, 1.0, 24.0, , 0.0 +Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl, 6.0, 14.0, 0.0, 0.0, 2.05660009384155, 0.0, 1.46000003814697, 27.5916004180908, 4.22960376739502, 1.68299996852875, 0.0, 8.0, 2.0, 12.0, , 6.0 +Clc1ccc(cc1)C(O)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl, 12.0, 29.0, 1.0, 6.0, 2.43160009384155, 3.0, 2.33999991416931, 37.0377998352051, 5.91267871856689, 6.1100001335144, 2.0, 6.0, 1.0, 21.0, , 12.0 +CCCCCCCN, 0.0, 25.0, 0.0, 8.0, -2.12700009346008, 5.0, 2.11999988555908, 29.3910007476807, 4.52412891387939, 2.4909999370575, 7.0, 0.0, 1.0, 7.0, , 0.0 +COc1ccc(C(=O)C)c(O)c1, 6.0, 22.0, 0.0, 2.0, -0.765999972820282, 2.0, 2.11999988555908, 20.6508007049561, 0.586755990982056, 1.32000005245209, 0.0, 10.0, 1.0, 12.0, , 6.0 +CCCCC=O, 0.0, 16.0, 0.0, 6.0, -0.682299971580505, 3.0, 1.89999997615814, 22.5650005340576, 0.465533286333084, 1.72500002384186, 5.0, 1.0, 0.0, 5.0, , 0.0 +ClC/C=C/Cl, 0.0, 9.0, 0.0, 5.0, 1.51820003986359, 1.0, 1.57000005245209, 25.2765998840332, 2.30493116378784, 2.09899997711182, 3.0, 2.0, 0.0, 4.0, , 0.0 +CCCCCCCBr, 0.0, 23.0, 0.0, 8.0, -0.488299995660782, 5.0, 2.11999988555908, 33.7680015563965, 0.23843689262867, 4.36999988555908, 7.0, 0.0, 0.0, 7.0, , 0.0 +CCCCCCCCCCN, 0.0, 34.0, 0.0, 11.0, -2.9909999370575, 8.0, 2.45000004768372, 38.1258010864258, 8.94608116149902, 4.19799995422363, 10.0, 0.0, 1.0, 10.0, , 0.0 +Clc1cccc(Cl)c1, 6.0, 12.0, 0.0, 0.0, 1.48860001564026, 0.0, 1.89999997615814, 11.2312002182007, 2.21592998504639, 2.98799991607666, 0.0, 6.0, 0.0, 8.0, , 6.0 +COCCN, 0.0, 14.0, 0.0, 5.0, -0.778500020503998, 2.0, 1.57000005245209, 20.9622993469238, 0.606062233448029, -0.755999982357025, 2.0, 0.0, 1.0, 4.0, , 0.0 +CC1(C)CCC(C)(C)O1, 0.0, 25.0, 0.0, 0.0, 1.54530000686646, 0.0, 2.23000001907349, 38.0587005615234, 2.38795208930969, 2.27999997138977, 0.0, 0.0, 0.0, 9.0, , 0.0 +OCCOC(=O)C=C, 0.0, 16.0, 0.0, 8.0, 0.0725999996066093, 4.0, 1.67999994754791, 28.3528003692627, 0.00527076004073024, -0.175999999046326, 3.0, 5.0, 1.0, 7.0, , 0.0 +Nc1ccc(cc1)N(=O)=O, 6.0, 16.0, 0.0, 2.0, -0.796500027179718, 1.0, 1.67999994754791, 7.10790014266968, 0.634412229061127, 1.65299999713898, 0.0, 10.0, 1.0, 10.0, , 6.0 +O=Cc1ccc(O)cc1O, 6.0, 16.0, 0.0, 2.0, -1.11300003528595, 1.0, 1.89999997615814, 11.4231004714966, 1.23876905441284, 0.949999988079071, 0.0, 10.0, 2.0, 10.0, , 6.0 +COCCCNCc1cc(OC)c(OC)c(OC)c1, 6.0, 42.0, 0.0, 7.0, -0.880800008773804, 9.0, 2.45000004768372, 49.611400604248, 0.77580863237381, 0.935000002384186, 3.0, 9.0, 1.0, 19.0, , 6.0 +CCc1ccccc1, 6.0, 18.0, 0.0, 2.0, 0.30689999461174, 1.0, 2.33999991416931, 10.3505001068115, 0.0941876098513603, 4.9539999961853, 2.0, 6.0, 0.0, 8.0, , 6.0 +Cc1ccc(C)cc1, 6.0, 18.0, 0.0, 0.0, 1.28400003910065, 0.0, 2.33999991416931, 11.0041999816895, 1.64865601062775, 4.70800018310547, 0.0, 6.0, 0.0, 8.0, , 6.0 +O=Cc1cccc(c1)Oc1ccc(Cl)c(Cl)c1, 12.0, 25.0, 0.0, 2.0, 1.14209997653961, 3.0, 2.45000004768372, 19.1441993713379, 1.30439245700836, 4.52699995040894, 0.0, 15.0, 0.0, 18.0, , 12.0 +N#CC(OC(=O)C(C(C)C)c1ccc(Cl)cc1)c1cccc(Oc2ccccc2)c1, 18.0, 52.0, 1.0, 10.0, 0.804899990558624, 8.0, 3.66000008583069, 40.937198638916, 0.647863984107971, 7.78200006484985, 4.0, 13.0, 0.0, 32.0, , 18.0 +COC(=O)c1ccc(O)cc1O, 6.0, 20.0, 0.0, 4.0, -0.90939998626709, 2.0, 1.89999997615814, 17.1175994873047, 0.827008366584778, 0.85699999332428, 0.0, 11.0, 2.0, 12.0, , 6.0 +CCCCCCCC(=O)C, 0.0, 28.0, 0.0, 10.0, -1.60780000686646, 6.0, 2.33999991416931, 35.7762985229492, 2.58502078056335, 3.28299999237061, 9.0, 1.0, 0.0, 9.0, , 0.0 +COc1cccc(C=O)c1O, 6.0, 19.0, 0.0, 2.0, -0.704500019550323, 2.0, 2.00999999046326, 16.1742992401123, 0.496320247650146, 1.46899998188019, 0.0, 10.0, 1.0, 11.0, , 6.0 +CCOCCOC(=O)C(=C)C, 0.0, 25.0, 0.0, 11.0, 1.28460001945496, 6.0, 2.00999999046326, 41.7549018859863, 1.65019714832306, 0.947000026702881, 3.0, 5.0, 0.0, 10.0, , 0.0 +CC1(N)CCC(CC1)C(C)(C)N, 0.0, 34.0, 0.0, 3.0, -0.0348000004887581, 1.0, 2.33999991416931, 50.8577003479004, 0.00121103995479643, 1.442999958992, 0.0, 0.0, 2.0, 12.0, , 0.0 +Nc1ccc(Br)cc1, 6.0, 14.0, 0.0, 0.0, 0.138899996876717, 0.0, 1.89999997615814, 12.8212003707886, 0.0192932095378637, 2.20000004768372, 0.0, 7.0, 1.0, 8.0, , 6.0 +N#Cc1c(C)cccc1Cl, 6.0, 16.0, 0.0, 2.0, 1.4210000038147, 0.0, 2.11999988555908, 17.3162994384766, 2.01924109458923, 2.7739999294281, 0.0, 8.0, 0.0, 10.0, , 6.0 +Nc1cccc(OCc2ccccc2)c1, 12.0, 28.0, 0.0, 2.0, -0.892400026321411, 3.0, 2.67000007629395, 10.5534000396729, 0.796377778053284, 4.23000001907349, 0.0, 8.0, 1.0, 16.0, , 12.0 +Cc1ncc[nH]1, 5.0, 11.0, 0.0, 0.0, 0.0513000003993511, 0.0, 1.67999994754791, 5.89870023727417, 0.00263168988749385, 0.535000026226044, 0.0, 0.0, 2.0, 6.0, , 0.0 +Cl.ClCCN1CCCC1, 0.0, 22.0, 0.0, 3.0, 0.227899998426437, 2.0, 1.78999996185303, 33.1856002807617, 0.0519384108483791, 1.84599995613098, 2.0, 0.0, 0.0, 8.0, , 0.0 +CCNc1cccc(C)c1, 6.0, 23.0, 0.0, 3.0, 0.574299991130829, 2.0, 2.33999991416931, 18.7926006317139, 0.329820483922958, 3.11299991607666, 2.0, 7.0, 1.0, 10.0, , 6.0 +CC(C)(C)CC(C)(C)N, 0.0, 28.0, 0.0, 9.0, 1.72160005569458, 2.0, 2.23000001907349, 41.8714981079102, 2.96390652656555, 2.77500009536743, 5.0, 0.0, 1.0, 8.0, , 0.0 +CC=NO, 0.0, 9.0, 0.0, 4.0, -0.140599995851517, 0.0, 1.46000003814697, 15.2531995773315, 0.0197683591395617, 0.577000021934509, 2.0, 3.0, 1.0, 3.0, , 0.0 +[O-]C(=O)CC.[Na+], 0.0, 11.0, 0.0, 5.0, , 1.0, 1.46000003814697, , , -0.30799999833107, 3.0, 3.0, 0.0, 4.0, , 0.0 +O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C, 0.0, 29.0, 0.0, 0.0, 0.943199992179871, 0.0, 2.45000004768372, 44.2816009521484, 0.889626264572144, 2.73399996757507, 0.0, 0.0, 1.0, 12.0, , 0.0 +ON=C1CCCCC1, 0.0, 19.0, 0.0, 2.0, -1.01629996299744, 0.0, 1.89999997615814, 26.7140998840332, 1.03286564350128, 1.16299998760223, 0.0, 3.0, 1.0, 8.0, , 0.0 +Cc1ccc(C)c(C)c1, 6.0, 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