diff options
| author | davor <vorgrimmlerdavid@gmx.de> | 2011-12-29 16:24:32 +0100 |
|---|---|---|
| committer | davor <vorgrimmlerdavid@gmx.de> | 2011-12-29 16:24:32 +0100 |
| commit | 226e020109742bfa5c3edd0059100f866378b45c (patch) | |
| tree | 3da6c48df42d3a4d76e0789c0a6b03c061837889 | |
| parent | 0bfa194c90c235c2792aa6f306c2eda9e6693534 (diff) | |
Added constitutional and electronic datasets
| -rw-r--r-- | 5x_cv/FHM_constitutional.csv | 580 | ||||
| -rw-r--r-- | 5x_cv/FHM_electronic_cpsa.csv | 580 | ||||
| -rw-r--r-- | 5x_cv/MDD_constitutional.csv | 1201 | ||||
| -rw-r--r-- | 5x_cv/MDD_electronic_cpsa.csv | 1201 | ||||
| -rw-r--r-- | 5x_cv/MOU_constitutional.csv | 423 | ||||
| -rw-r--r-- | 5x_cv/MOU_electronic_cpsa.csv | 423 | ||||
| -rw-r--r-- | 5x_cv/RAT_constitutional.csv | 559 | ||||
| -rw-r--r-- | 5x_cv/RAT_electronic_cpsa.csv | 559 | ||||
| -rw-r--r-- | 5x_cv/datasets_nestle.yaml | 6 | ||||
| -rw-r--r-- | 5x_cv/get_csv_versions.rb | 3 | ||||
| -rw-r--r-- | 5x_cv/get_csv_versions.sh | 8 |
11 files changed, 5540 insertions, 3 deletions
diff --git a/5x_cv/FHM_constitutional.csv b/5x_cv/FHM_constitutional.csv new file mode 100644 index 0000000..2c30491 --- /dev/null +++ b/5x_cv/FHM_constitutional.csv @@ -0,0 +1,580 @@ +SMILES,nAtomLAC,nAromBond,nAtomLC,nB,LipinskiFailures,LipinksiFailures,ALogP,nRotB,MLogP,ALogp2,nAtomP,XLogP,naAromAtom,AMR,nHBDon,nAtom +COC(=O)c1ccc(C(=O)OC)c(c1)N(=O)=O, 0.0, 6.0, 4.0, 17.0, 0.0, , -0.0241999998688698, 5.0, 1.78999996185303, 0.000585640023928136, 15.0, 1.79900002479553, 6.0, 26.8626003265381, 0.0, 26.0 +CCN(CC)C(=O)c1cccc(C)c1, 2.0, 6.0, 7.0, 14.0, 0.0, , 0.712599992752075, 4.0, 2.55999994277954, 0.507798731327057, 9.0, 3.76699995994568, 6.0, 32.9245986938477, 0.0, 31.0 +Oc1ccc(Cl)cn1, 0.0, 6.0, 0.0, 8.0, 0.0, , 0.284000009298325, 0.0, 1.67999994754791, 0.080655999481678, 7.0, 1.03299999237061, 6.0, 8.18019962310791, 1.0, 12.0 +ClCc1ccc(CCl)cc1, 0.0, 6.0, 2.0, 10.0, 0.0, , 1.51180005073547, 2.0, 2.11999988555908, 2.28553915023804, 6.0, 3.7039999961853, 6.0, 20.6555995941162, 0.0, 18.0 +C=CCNc1ccccc1, 3.0, 6.0, 4.0, 10.0, 0.0, , 0.298700004816055, 3.0, 2.33999991416931, 0.0892216935753822, 7.0, 2.98200011253357, 6.0, 18.1594009399414, 1.0, 21.0 +Cc1ccc(O)cc1, 0.0, 6.0, 0.0, 8.0, 0.0, , 0.181700006127357, 0.0, 2.11999988555908, 0.033014889806509, 7.0, 2.36700010299683, 6.0, 8.06669998168945, 1.0, 16.0 +CCCCCCCCCCO, 10.0, 0.0, 11.0, 10.0, 0.0, , -2.7014000415802, 8.0, 2.45000004768372, 7.29756212234497, 0.0, 4.2649998664856, 0.0, 36.4682998657227, 1.0, 33.0 +Nc1ccc(O)c(c1)N(=O)=O, 0.0, 6.0, 2.0, 11.0, 0.0, , -1.25680005550385, 1.0, 1.57000005245209, 1.57954621315002, 11.0, 1.54799997806549, 6.0, 9.67249965667725, 2.0, 17.0 +Nc1cccc(c1)C(=O)C, 0.0, 6.0, 2.0, 10.0, 0.0, , -1.00380003452301, 1.0, 2.11999988555908, 1.00761449337006, 9.0, 1.26800000667572, 6.0, 14.9925003051758, 1.0, 19.0 +CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC, 4.0, 0.0, 19.0, 18.0, 1.0, , 1.96410000324249, 11.0, 1.57000005245209, 3.85768890380859, 4.0, 2.00699996948242, 0.0, 77.2726974487305, 0.0, 38.0 +Brc1[nH]c(Br)c(Br)n1, 0.0, 5.0, 0.0, 8.0, 0.0, , 1.99380004405975, 0.0, 1.24000000953674, 3.97523832321167, 0.0, 2.49499988555908, 0.0, 26.6382007598877, 2.0, 8.0 +CCCCCCCCCCC(=O)C, 12.0, 0.0, 13.0, 12.0, 0.0, , -2.47180008888245, 9.0, 2.67000007629395, 6.10979509353638, 1.0, 4.98999977111816, 0.0, 44.511100769043, 0.0, 37.0 +CC(N)Cc1ccccc1.CC(N)Cc1ccccc1.OS(=O)(=O)O, 3.0, 12.0, 5.0, 24.0, 1.0, , -2.03099989891052, 4.0, 2.67000007629395, 4.12496089935303, 6.0, 5.40000009536743, 12.0, 49.9654006958008, 4.0, 53.0 +CCCCO, 4.0, 0.0, 5.0, 4.0, 0.0, , -0.973399996757507, 2.0, 1.78999996185303, 0.947507560253143, 0.0, 0.851000010967255, 0.0, 18.9986991882324, 1.0, 15.0 +C=C[C@@](C)(O)CC[C@H]1C(=C)CCC2C(C)(C)CCC[C@]12C, 5.0, 0.0, 7.0, 22.0, 1.0, , 2.50430011749268, 4.0, 3.54999995231628, 6.27151870727539, 2.0, 7.24399995803833, 0.0, 89.8442993164062, 1.0, 55.0 +CCCCCCOC(=O)C, 6.0, 0.0, 10.0, 9.0, 0.0, , -1.17030000686646, 6.0, 2.11999988555908, 1.36960208415985, 3.0, 2.72900009155273, 0.0, 33.9734001159668, 0.0, 26.0 +CCCC=O, 4.0, 0.0, 5.0, 4.0, 0.0, , -0.394300013780594, 2.0, 1.78999996185303, 0.155472487211227, 1.0, 1.15600001811981, 0.0, 19.6534004211426, 0.0, 13.0 +Clc1cc(Cl)c(Cl)c(Cc2c(O)c(Cl)cc(Cl)c2Cl)c1O, 0.0, 12.0, 0.0, 22.0, 0.0, , 4.00139999389648, 2.0, 2.00999999046326, 16.0112018585205, 7.0, 3.76799988746643, 12.0, 43.4238014221191, 2.0, 27.0 +O=Cc1cccc(c1)C(F)(F)F, 0.0, 6.0, 3.0, 12.0, 0.0, , 0.905700027942657, 2.0, 1.89999997615814, 0.820292472839355, 8.0, 3.7720000743866, 6.0, 12.7285003662109, 0.0, 17.0 +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, 0.0, 12.0, 5.0, 66.0, 1.0, , -2.2260000705719, 0.0, 4.65000009536743, 4.95507621765137, 9.0, 1.69799995422363, 12.0, 148.869995117188, 2.0, 101.0 +Fc1ccc(cc1)Oc1ccc(F)cc1, 0.0, 12.0, 0.0, 16.0, 0.0, , 0.805299997329712, 2.0, 2.45000004768372, 0.648508071899414, 13.0, 4.60200023651123, 12.0, 3.36409997940063, 0.0, 23.0 +CCOC(=O)c1cccc(N)c1.CS(=O)(=O)O, 2.0, 6.0, 5.0, 16.0, , , -0.927500009536743, 3.0, 1.78999996185303, 0.860256254673004, 10.0, , 6.0, 37.1203994750977, 2.0, 32.0 +c1cc2cccc3CCc(c1)c23, 0.0, 11.0, 0.0, 14.0, 1.0, , 0.124799996614456, 0.0, 2.77999997138977, 0.0155750401318073, 10.0, 6.24399995803833, 10.0, 9.73079967498779, 0.0, 22.0 +c1ccc2ccoc2c1, 0.0, 10.0, 0.0, 10.0, 0.0, , -0.154100000858307, 0.0, 2.23000001907349, 0.0237468108534813, 7.0, 2.64599990844727, 6.0, 1.61909997463226, 0.0, 15.0 +CCCCCCCCN, 8.0, 0.0, 9.0, 8.0, 0.0, , -2.41499996185303, 6.0, 2.23000001907349, 5.83222484588623, 0.0, 3.05999994277954, 0.0, 32.3026008605957, 1.0, 28.0 +CS(=O)C, 0.0, 0.0, 4.0, 3.0, 0.0, , -0.316599994897842, 0.0, 1.46000003814697, 0.100235559046268, 1.0, -0.717999994754791, 0.0, 20.5585994720459, 0.0, 10.0 +O=Cc1cc(O)ccc1N(=O)=O, 0.0, 6.0, 2.0, 12.0, 0.0, , -0.699299991130829, 2.0, 1.67999994754791, 0.489020496606827, 12.0, 1.37100005149841, 6.0, 11.7442998886108, 1.0, 17.0 +Nc1ccccc1, 0.0, 6.0, 0.0, 7.0, 0.0, , -0.749899983406067, 0.0, 2.00999999046326, 0.562350034713745, 7.0, 1.97699999809265, 6.0, 4.22209978103638, 1.0, 14.0 +C1CC2C=CC1C2, 0.0, 0.0, 0.0, 8.0, 0.0, , 0.429199993610382, 0.0, 2.23000001907349, 0.184212639927864, 2.0, 2.99699997901917, 0.0, 29.6931991577148, 0.0, 17.0 +Cl.c1ccc(cc1)CC1=NCCN1, 0.0, 6.0, 0.0, 13.0, 0.0, , -0.642799973487854, 2.0, 2.23000001907349, 0.413191825151443, 6.0, 3.64199995994568, 6.0, 22.4853992462158, 1.0, 26.0 +CCC(C)n1c(O)nc(C)c(Br)c1=O, 4.0, 0.0, 4.0, 14.0, 0.0, , -0.300300002098083, 2.0, 1.89999997615814, 0.0901800915598869, 3.0, 1.00399994850159, 0.0, 56.019401550293, 2.0, 31.0 +Cc1ccc(C)c(C)c1O, 0.0, 6.0, 0.0, 10.0, 0.0, , 1.46570003032684, 0.0, 2.33999991416931, 2.14827656745911, 7.0, 2.59100008010864, 6.0, 19.0708999633789, 1.0, 22.0 +Cc1ccc(N)cc1, 0.0, 6.0, 0.0, 8.0, 0.0, , -0.107900001108646, 0.0, 2.11999988555908, 0.0116424104198813, 7.0, 2.29999995231628, 6.0, 9.72420024871826, 1.0, 17.0 +O=N(=O)c1ccc(N(=O)=O)c(O)c1, 0.0, 6.0, 3.0, 13.0, 0.0, , -0.55349999666214, 2.0, 1.35000002384186, 0.306362241506577, 13.0, 2.46499991416931, 6.0, 8.33619976043701, 1.0, 17.0 +CCC(C)(C)c1ccc(O)cc1, 4.0, 6.0, 5.0, 12.0, 0.0, , 0.760800004005432, 2.0, 2.55999994277954, 0.578816652297974, 7.0, 4.61899995803833, 6.0, 26.5398006439209, 1.0, 28.0 +ClC(Cl)C(Cl)Cl, 2.0, 0.0, 6.0, 5.0, 0.0, , 2.39919996261597, 1.0, 1.24000000953674, 5.75616073608398, 0.0, 2.57599997520447, 0.0, 30.7637996673584, 0.0, 8.0 +CCO, 2.0, 0.0, 3.0, 2.0, 0.0, , -0.107600003480911, 0.0, 1.57000005245209, 0.0115777598693967, 0.0, -0.0759999975562096, 0.0, 12.555100440979, 1.0, 9.0 +Nc1ccc(Cl)c(Cl)c1Cl, 0.0, 6.0, 0.0, 10.0, 0.0, , 1.48300004005432, 0.0, 1.67999994754791, 2.19928908348083, 7.0, 2.05399990081787, 6.0, 21.0688991546631, 1.0, 14.0 +O=C1C=C(C)C(=O)c2ccccc12, 0.0, 6.0, 0.0, 14.0, 0.0, , 0.279900014400482, 0.0, 2.45000004768372, 0.0783440098166466, 12.0, 2.14100003242493, 6.0, 25.2175006866455, 0.0, 21.0 +O=N(=O)c1ccc(cc1)N(=O)=O, 0.0, 6.0, 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0.0999824404716492, 2.0, -0.231000006198883, 0.0, 15.0410003662109, 1.0, 8.0 +O=Cc1ccc(cc1)N(CC)CC, 0.0, 6.0, 5.0, 13.0, 0.0, , 0.526199996471405, 4.0, 2.45000004768372, 0.276886433362961, 9.0, 2.89199995994568, 6.0, 29.1728992462158, 0.0, 28.0 +CC(=C1CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O)C, 3.0, 0.0, 3.0, 24.0, 1.0, , 2.14840006828308, 1.0, 3.44000005722046, 4.61562252044678, 4.0, 5.77600002288818, 0.0, 90.2817993164062, 1.0, 52.0 +C=Cn1c2ccccc2c2ccccc12, 2.0, 15.0, 2.0, 17.0, 1.0, , 0.199699997901917, 1.0, 2.89000010490417, 0.0398800894618034, 15.0, 5.49200010299683, 12.0, 12.2868995666504, 0.0, 26.0 +ClCc1cccc(C=C)c1, 0.0, 6.0, 2.0, 10.0, 0.0, , 1.46340000629425, 2.0, 2.33999991416931, 2.14153957366943, 8.0, 4.77500009536743, 6.0, 20.4750003814697, 0.0, 19.0 +ClCCl, 0.0, 0.0, 3.0, 2.0, 0.0, , 1.07290005683899, 0.0, 1.35000002384186, 1.15111446380615, 0.0, 1.51900005340576, 0.0, 16.4382991790771, 0.0, 5.0 +c1ccc(cc1)c1ccncc1, 0.0, 12.0, 0.0, 13.0, 0.0, , 0.0, 1.0, 2.55999994277954, 0.0, 12.0, 4.63000011444092, 12.0, 0.0, 0.0, 21.0 +CN=C(O)Oc1ccc(cc1)C(C)(C)C, 0.0, 6.0, 5.0, 15.0, 1.0, , 1.79139995574951, 3.0, 2.45000004768372, 3.20911407470703, 10.0, 5.01399993896484, 6.0, 34.3709983825684, 1.0, 32.0 +Cc1ccc(cc1)S(=O)(=O)n1cncc1, 0.0, 11.0, 2.0, 16.0, 0.0, , -0.29449999332428, 2.0, 2.00999999046326, 0.0867302492260933, 10.0, 2.10999989509583, 6.0, 16.6436996459961, 1.0, 25.0 +COC(=O)c1ccc(Cl)cc1N(=O)=O, 0.0, 6.0, 4.0, 14.0, 0.0, , 0.708899974822998, 3.0, 1.67999994754791, 0.502539217472076, 12.0, 2.33699989318848, 6.0, 20.4897994995117, 0.0, 20.0 +N#Cc1cc(Cl)ccc1N, 0.0, 6.0, 2.0, 10.0, 0.0, , 0.0291000008583069, 0.0, 1.89999997615814, 0.000846809998620301, 9.0, 1.21000003814697, 6.0, 16.0363006591797, 1.0, 15.0 +ClCCCl, 2.0, 0.0, 4.0, 3.0, 0.0, , 1.51180005073547, 1.0, 1.46000003814697, 2.28553915023804, 0.0, 1.74000000953674, 0.0, 20.6555995941162, 0.0, 8.0 +O=Cc1c(F)cccc1Cl, 0.0, 6.0, 2.0, 10.0, 0.0, , 1.03159999847412, 1.0, 1.89999997615814, 1.06419861316681, 8.0, 2.50200009346008, 6.0, 12.7819995880127, 0.0, 14.0 +CCOC(=O)CCCCC(=O)OCC, 6.0, 0.0, 14.0, 13.0, 0.0, , 0.0167999994009733, 9.0, 2.11999988555908, 0.000282240012893453, 3.0, 1.49399995803833, 0.0, 47.4860000610352, 0.0, 32.0 +N#Cc1ccc(cc1)C(=O)OC, 0.0, 6.0, 4.0, 12.0, 0.0, , 0.0458999983966351, 2.0, 2.11999988555908, 0.0021068099886179, 11.0, 1.70200002193451, 6.0, 18.1870002746582, 0.0, 19.0 +NCCN1CCNCC1, 2.0, 0.0, 3.0, 9.0, 0.0, , -1.08749997615814, 2.0, 1.78999996185303, 1.18265628814697, 0.0, -1.30900001525879, 0.0, 38.6932983398438, 2.0, 24.0 +Nc1ccc(C(=O)Oc2ccccc2)c(O)c1, 0.0, 12.0, 3.0, 18.0, 0.0, , -1.30130004882812, 3.0, 2.45000004768372, 1.69338166713715, 17.0, 3.33299994468689, 12.0, 13.0783996582031, 2.0, 28.0 +COCN(C(=O)CCl)c1c(CC)cccc1CC, 2.0, 6.0, 8.0, 18.0, 0.0, , 0.475199997425079, 7.0, 2.55999994277954, 0.225815042853355, 9.0, 3.94099998474121, 6.0, 49.869800567627, 0.0, 38.0 +CCCBr, 3.0, 0.0, 4.0, 3.0, 0.0, , 0.663699984550476, 1.0, 1.67999994754791, 0.440497696399689, 0.0, 2.09400010108948, 0.0, 22.1215991973877, 0.0, 11.0 +OCCN(CC)CC, 2.0, 0.0, 8.0, 7.0, 0.0, , 0.28150001168251, 4.0, 1.89999997615814, 0.0792422518134117, 0.0, 0.200000002980232, 0.0, 34.8680000305176, 1.0, 23.0 +CCC(=O)C, 4.0, 0.0, 5.0, 4.0, 0.0, , -0.16779999434948, 1.0, 1.78999996185303, 0.0281568393111229, 1.0, 0.437999993562698, 0.0, 21.2182998657227, 0.0, 13.0 +CC(=NO)CC, 4.0, 0.0, 6.0, 5.0, 0.0, , -0.125900000333786, 1.0, 1.67999994754791, 0.0158508103340864, 3.0, 0.680999994277954, 0.0, 24.7532005310059, 1.0, 15.0 +O=C(c1ccccc1)c1ccccc1, 0.0, 12.0, 2.0, 15.0, 1.0, , -0.263799995183945, 2.0, 2.77999997138977, 0.0695904418826103, 14.0, 5.67700004577637, 12.0, 5.34600019454956, 0.0, 24.0 +CCOP(=O)(OCC)Cc1ccccc1, 2.0, 6.0, 9.0, 15.0, 0.0, , 0.285800009965897, 6.0, 2.23000001907349, 0.0816816389560699, 6.0, 3.47499990463257, 6.0, 33.869499206543, 0.0, 32.0 +CCCc1ccc(O)cc1, 3.0, 6.0, 3.0, 10.0, 0.0, , -0.634599983692169, 2.0, 2.33999991416931, 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\ No newline at end of file diff --git a/5x_cv/FHM_electronic_cpsa.csv b/5x_cv/FHM_electronic_cpsa.csv new file mode 100644 index 0000000..f105adc --- /dev/null +++ b/5x_cv/FHM_electronic_cpsa.csv @@ -0,0 +1,580 @@ +SMILES,PNSA-3,FPSA-1,FPSA-2,PPSA-1,TPSA,PPSA-2,WNSA-1,WPSA-1,FPSA-3,DPSA-1,PPSA-3,nHBAcc,WNSA-2,WPSA-2,DPSA-2,apol,bpol,THSA,RNCG,WNSA-3,WPSA-3,DPSA-3,nHBDon,RPSA,RNCS,RPCG,FNSA-1,RPCS,FNSA-2,PNSA-1,RHSA,FNSA-3,PNSA-2 +COC(=O)c1ccc(C(=O)OC)c(c1)N(=O)=O, -39.6479377746582, 0.559864521026611, 0.847961485385895, 277.026947021484, 111.774002075195, 419.580413818359, 107.76171875, 137.075897216797, 0.0355176627635956, 59.2432136535645, 17.574520111084, 4.0, -163.214111328125, 207.612869262695, 749.432006835938, 29.5131378173828, 16.8428630828857, 383.036682128906, 0.208062425255775, -19.6182231903076, 8.69606018066406, 57.2224578857422, 0.0, 0.225892469286919, 3.68558740615845, 0.194940939545631, 0.440135478973389, 0.324923366308212, -0.66662186384201, 217.783737182617, 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\ No newline at end of file diff --git a/5x_cv/MDD_constitutional.csv b/5x_cv/MDD_constitutional.csv new file mode 100644 index 0000000..d544a58 --- /dev/null +++ b/5x_cv/MDD_constitutional.csv @@ -0,0 +1,1201 @@ +SMILES,nAtom,nAtomLC,nAtomP,ALogP,LipinskiFailures,nAtomLAC,nAromBond,nRotB,MLogP,ALogp2,XLogP,nHBDon,nB,LipinksiFailures,naAromAtom,AMR +CCOC(=Nc1ccc2Sc3ccccc3N(C(=O)CCN3CCOCC3)c2c1)O, 55.0, 6.0, 19.0, 0.729600012302399, 0.0, 3.0, 12.0, 7.0, 3.0, 0.532316148281097, 3.6489999294281, 1.0, 33.0, , 12.0, 67.6804962158203 +[Br-].COC1CC(=C(c2cccs2)c2cccs2)C[N+](C)(C)C1, 44.0, 2.0, 12.0, , 0.0, 0.0, 10.0, 3.0, 2.77999997138977, , 3.69099998474121, 0.0, 23.0, , 10.0, +NC1C[C@@H](O[C@@H](C)[C@H]1O)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2cccc(O)c2C1=O)C(=O)C, 64.0, 2.0, 19.0, -4.15530014038086, 1.0, 0.0, 12.0, 3.0, 3.10999989509583, 17.2665176391602, -1.5900000333786, 6.0, 41.0, , 12.0, 78.8345031738281 +OCc1ccccc1, 16.0, 2.0, 6.0, -0.44870001077652, 0.0, 0.0, 6.0, 1.0, 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3.0, 14.0, , 6.0, 23.4449005126953 +[Br-].OC[C@@H](C(=O)O[C@@H]1C[C@@H]2C3O[C@H]3[C@H](C1)[N+]2(C)CC)c1ccccc1, 51.0, 6.0, 6.0, , 0.0, 3.0, 6.0, 6.0, 2.89000010490417, , 3.57800006866455, 1.0, 27.0, , 6.0, +CC[C@H](C)C(=O)OC1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12, 65.0, 7.0, 4.0, -0.099200002849102, 0.0, 4.0, 0.0, 7.0, 3.54999995231628, 0.00984064023941755, 4.57399988174438, 1.0, 31.0, , 0.0, 105.645500183105 +COc1cc2CC[N+](C)(CCC(=O)OCCCCCOC(=O)CC[N+]3(C)CCc4cc(OC)c(OC)cc4C3Cc3ccc(OC)c(OC)c3)C(Cc3ccc(OC)c(OC)c3)c2cc1OC.[O-]S(=O)(=O)c1ccccc1.[O-]S(=O)(=O)c1ccccc1, 169.0, 15.0, 10.0, -5.90799999237061, 2.0, 5.0, 36.0, 28.0, 6.19000005722046, 34.9044647216797, 8.79399967193604, 0.0, 92.0, , 36.0, 171.322998046875 +CN1CCN2C(C1)c1ccccc1Cc1cccnc21, 39.0, 0.0, 7.0, 0.5692999958992, 0.0, 0.0, 12.0, 0.0, 3.0, 0.324102491140366, 3.61299991607666, 0.0, 23.0, , 12.0, 33.6282005310059 +CCCCC1C(=NN(c2ccccc2)C1=O)O, 33.0, 4.0, 12.0, -1.13020002841949, 0.0, 4.0, 6.0, 4.0, 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\ No newline at end of file diff --git a/5x_cv/MOU_constitutional.csv b/5x_cv/MOU_constitutional.csv new file mode 100644 index 0000000..779782e --- /dev/null +++ b/5x_cv/MOU_constitutional.csv @@ -0,0 +1,423 @@ +SMILES,ALogp2,ALogP,LipinksiFailures,nAtomP,nRotB,naAromAtom,nHBDon,MLogP,nB,XLogP,AMR,nAtom,nAtomLC,nAromBond,LipinskiFailures,nAtomLAC +ClCc1ccccc1, 0.571384787559509, 0.755900025367737, , 6.0, 1.0, 6.0, 0.0, 2.11999988555908, 8.0, 3.88299989700317, 10.3277997970581, 15.0, 2.0, 6.0, 0.0, 0.0 +OC=Nc1scc(n1)c1ccc(o1)N(=O)=O, 0.0573123581707478, 0.239399999380112, , 16.0, 3.0, 10.0, 1.0, 1.46000003814697, 17.0, 1.51699995994568, 22.1271991729736, 21.0, 3.0, 10.0, 0.0, 0.0 +Cl.CN(C)c1ccc(cc1)C(=N)c1ccc(cc1)N(C)C, 0.108900003135204, 0.330000013113022, , 16.0, 4.0, 12.0, 1.0, 2.89000010490417, 21.0, 4.52699995040894, 35.1859016418457, 43.0, 3.0, 12.0, 0.0, 0.0 +[Na+].[O-]S(=O)(=O)NC1CCCCC1, , , , 5.0, 2.0, 0.0, 1.0, 1.46000003814697, 11.0, 0.319000005722046, , 24.0, 5.0, 0.0, 0.0, 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-0.419200003147125, , 2.0, 3.0, 0.0, 2.0, 1.46000003814697, 12.0, 0.017000000923872, 23.6714992523193, 21.0, 3.0, 5.0, 0.0, 2.0 +O.O.O.[Mo], , , , 0.0, 0.0, 0.0, 3.0, 1.01999998092651, 0.0, -1.40100002288818, , 10.0, 0.0, 0.0, 0.0, 0.0 +Nc1ccc2c(c1)C(=O)c1ccccc1C2=O, 1.63200628757477, -1.2775000333786, , 17.0, 0.0, 12.0, 1.0, 2.67000007629395, 19.0, 2.62199997901917, 14.9140996932983, 26.0, 0.0, 12.0, 0.0, 0.0 +O=N(=O)c1ccc(o1)c1cnc2ccccn12, 0.03515625, -0.1875, , 17.0, 2.0, 14.0, 0.0, 2.00999999046326, 19.0, 2.58500003814697, 7.40290021896362, 24.0, 3.0, 15.0, 0.0, 0.0 +O=C1C=CC(=O)C=C1, 0.000353440002072603, -0.0187999997287989, , 8.0, 0.0, 0.0, 0.0, 1.89999997615814, 8.0, -0.228000000119209, 31.0287990570068, 12.0, 0.0, 0.0, 0.0, 0.0 +Nc1ccc(N)c(c1)N(=O)=O, 2.391352891922, -1.54639995098114, , 11.0, 1.0, 6.0, 2.0, 1.57000005245209, 11.0, 1.48099994659424, 11.3299999237061, 18.0, 2.0, 6.0, 0.0, 0.0 +ClCC(C)Cl, 2.25330114364624, 1.50109994411469, , 0.0, 1.0, 0.0, 0.0, 1.57000005245209, 4.0, 2.03699994087219, 25.2399997711182, 11.0, 5.0, 0.0, 0.0, 3.0 +c1ccccc1, 0.0, 0.0, , 6.0, 0.0, 6.0, 0.0, 2.11999988555908, 6.0, 4.06199979782104, 0.0, 12.0, 0.0, 6.0, 0.0, 0.0 +Cc1cnc2ccc3c([nH]c(=N)n3C)c2n1, 0.00522729009389877, 0.0723000019788742, , 14.0, 0.0, 10.0, 2.0, 2.11999988555908, 18.0, 2.33800005912781, 22.6289005279541, 27.0, 0.0, 11.0, 0.0, 0.0 +N=N[N][C@H]1C[C@@H](OC1CO)n1cc(C)c(O)nc1=O, 18.0523014068604, -4.2487998008728, , 4.0, 3.0, 0.0, 4.0, 1.57000005245209, 20.0, -0.907000005245209, 55.6195983886719, 36.0, 3.0, 0.0, 0.0, 0.0 +Clc1ccc(Oc2ccc(cc2)N(=O)=O)c(Cl)c1, 1.65868639945984, 1.2878999710083, , 16.0, 3.0, 12.0, 0.0, 2.11999988555908, 19.0, 4.76300001144409, 15.7361001968384, 25.0, 2.0, 12.0, 0.0, 0.0 +ClC(Cl)C(Cl)(Cl)Cl, 8.33938884735107, 2.88779997825623, , 0.0, 1.0, 0.0, 0.0, 1.12999999523163, 6.0, 3.22900009155273, 36.3208999633789, 8.0, 7.0, 0.0, 0.0, 2.0 +O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl, 8.59251976013184, 2.93129992485046, , 11.0, 2.0, 6.0, 0.0, 1.67999994754791, 17.0, 3.80200004577637, 40.8891983032227, 20.0, 5.0, 6.0, 0.0, 0.0 +ClCC(Cl)(Cl)Cl, 5.97362470626831, 2.44409990310669, , 0.0, 1.0, 0.0, 0.0, 1.24000000953674, 5.0, 2.81100010871887, 31.2667999267578, 8.0, 6.0, 0.0, 0.0, 2.0 +ClCCN(CCCl)c1ccc(cc1)CC(=O)Oc1ccc2c(CCC3[C@@H]2CCC2(C)[C@H](CC[C@@H]32)OC(=O)Cc2ccc(cc2)N(CCCl)CCCl)c1, 11.7957906723022, 3.43449997901917, , 9.0, 18.0, 18.0, 0.0, 4.98000001907349, 57.0, 12.5939998626709, 135.104705810547, 102.0, 7.0, 18.0, 2.0, 2.0 +Cl.Cl.Cc1cc(ccc1N)c1ccc(N)c(C)c1, 0.0465696416795254, -0.215800002217293, , 14.0, 1.0, 12.0, 2.0, 2.55999994277954, 17.0, 4.36999988555908, 19.4484004974365, 36.0, 0.0, 12.0, 0.0, 0.0 +OCC1O[C@H](O)C(N=C(O)N(C)N=O)[C@@H](O)[C@@H]1O, 3.02725195884705, -1.73989999294281, , 6.0, 4.0, 0.0, 5.0, 1.24000000953674, 18.0, -2.33699989318848, 56.0966987609863, 33.0, 7.0, 0.0, 0.0, 0.0 +CC(=O)O.N=c1[nH]c(C)c2c(c1)[nH]c1ccccc21, 0.449972629547119, -0.670799970626831, , 7.0, 0.0, 6.0, 3.0, 2.45000004768372, 20.0, , 35.1880989074707, 35.0, 4.0, 10.0, , 2.0 +O=NOCC(C)C, 2.14593195915222, -1.46490001678467, , 3.0, 3.0, 0.0, 0.0, 1.57000005245209, 6.0, 1.92999994754791, 25.7915000915527, 16.0, 7.0, 0.0, 0.0, 3.0 +C1COC1=O, 0.00199808995239437, -0.0447000004351139, , 3.0, 0.0, 0.0, 0.0, 1.57000005245209, 5.0, -0.138999998569489, 15.5530996322632, 9.0, 0.0, 0.0, 0.0, 0.0 +N=c1ccc2nc3ccccn3c2[nH]1, 1.05144512653351, -1.02540004253387, , 3.0, 0.0, 0.0, 3.0, 2.11999988555908, 16.0, 1.56900000572205, 34.0446014404297, 28.0, 0.0, 5.0, 0.0, 0.0 +Clc1ccc(cc1)C(C(Cl)Cl)c1ccc(Cl)cc1, 7.04318523406982, 2.6538999080658, , 6.0, 3.0, 12.0, 0.0, 2.55999994277954, 19.0, 6.36700010299683, 30.1860008239746, 28.0, 4.0, 12.0, 1.0, 2.0 +ClCCN(CCCl)c1ccc(cc1)C[C@H](N)C(=O)O, 0.215110436081886, 0.463800013065338, , 7.0, 8.0, 6.0, 2.0, 2.23000001907349, 19.0, 0.514999985694885, 52.6076011657715, 37.0, 7.0, 6.0, 0.0, 3.0 +CC1CO1, 0.0200505591928959, -0.141599997878075, , 0.0, 0.0, 0.0, 0.0, 1.67999994754791, 4.0, 0.270000010728836, 15.6279001235962, 10.0, 0.0, 0.0, 0.0, 0.0 +Cl.Cl.NNCc1ccccc1, 1.00861847400665, -1.00429999828339, , 6.0, 2.0, 6.0, 2.0, 1.78999996185303, 9.0, 3.14199995994568, 13.2962999343872, 23.0, 3.0, 6.0, 0.0, 0.0 +Clc1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl, 7.12356090545654, 2.66899991035461, , 14.0, 0.0, 12.0, 0.0, 2.11999988555908, 20.0, 4.15999984741211, 25.7005996704102, 22.0, 0.0, 12.0, 0.0, 0.0 +CCC(=C(c1ccc(OCCN(C)C)cc1)c1ccccc1)c1ccccc1.OC(=O)CC(O)(CC(=O)O)C(=O)O, 0.854885160923004, -0.924600005149841, , 21.0, 13.0, 18.0, 4.0, 3.99000000953674, 42.0, 8.50899982452393, 79.1876983642578, 78.0, 13.0, 18.0, 2.0, 5.0 +Oc1ncc(F)c(O)n1, 0.194392815232277, -0.4408999979496, , 8.0, 0.0, 6.0, 2.0, 1.35000002384186, 9.0, -0.503000020980835, 6.00169992446899, 12.0, 0.0, 6.0, 0.0, 0.0 +OC(=N)OC=C, 0.429942488670349, 0.655700027942657, , 6.0, 2.0, 0.0, 2.0, 1.46000003814697, 5.0, 0.949999988079071, 19.2166004180908, 11.0, 6.0, 0.0, 0.0, 0.0 +Clc1ccc(C)c(N)c1, 0.405004948377609, 0.636399984359741, , 7.0, 0.0, 6.0, 1.0, 2.00999999046326, 9.0, 1.97399997711182, 15.3397998809814, 17.0, 0.0, 6.0, 0.0, 0.0 +C=CCOCC1CO1, 0.147225692868233, 0.383700013160706, , 2.0, 4.0, 0.0, 0.0, 1.89999997615814, 8.0, 0.272000014781952, 30.919900894165, 18.0, 5.0, 0.0, 0.0, 3.0 +c1ccc2c(c1)[nH]c1ccccc21, 0.0, 0.0, , 13.0, 0.0, 12.0, 1.0, 2.67000007629395, 15.0, 4.19000005722046, 0.0, 21.0, 0.0, 15.0, 0.0, 0.0 +ClCCl, 1.15111446380615, 1.07290005683899, , 0.0, 0.0, 0.0, 0.0, 1.35000002384186, 2.0, 1.51900005340576, 16.4382991790771, 5.0, 3.0, 0.0, 0.0, 0.0 +O=C[C@H](CCCNC(=N)N)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CC(C)C)N=C(C)O, 0.0759002491831779, -0.275499999523163, , 4.0, 15.0, 0.0, 6.0, 2.55999994277954, 29.0, 2.73799991607666, 106.290199279785, 68.0, 30.0, 0.0, 2.0, 5.0 +ClCCCl, 2.28553915023804, 1.51180005073547, , 0.0, 1.0, 0.0, 0.0, 1.46000003814697, 3.0, 1.74000000953674, 20.6555995941162, 8.0, 4.0, 0.0, 0.0, 2.0 +ClCC(Br)CBr, 6.2235279083252, 2.49469995498657, , 0.0, 2.0, 0.0, 0.0, 1.46000003814697, 5.0, 3.0550000667572, 35.636100769043, 11.0, 6.0, 0.0, 0.0, 3.0 +OC(=N)N/N=C\c1ccc(o1)N(=O)=O, 0.0957283601164818, -0.309399992227554, , 14.0, 4.0, 5.0, 3.0, 1.24000000953674, 14.0, 2.30399990081787, 23.0333995819092, 20.0, 6.0, 5.0, 0.0, 0.0 +OC1=NC(=O)CN(C1)CC(C)N1CC(=NC(=O)C1)O, 6.1053466796875, -2.47090005874634, , 5.0, 3.0, 0.0, 2.0, 1.78999996185303, 20.0, -1.29999995231628, 64.4886016845703, 35.0, 3.0, 0.0, 0.0, 3.0 +COc1ccc(cc1N)N(=O)=O, 0.719612896442413, -0.848299980163574, , 11.0, 2.0, 6.0, 1.0, 1.67999994754791, 12.0, 1.20899999141693, 14.4237003326416, 20.0, 2.0, 6.0, 0.0, 0.0 +ClCCNP1(=O)OCCCN1CCCl, 0.0070728100836277, 0.0841000005602837, , 5.0, 5.0, 0.0, 1.0, 1.46000003814697, 14.0, 0.834999978542328, 55.7243003845215, 29.0, 4.0, 0.0, 0.0, 2.0 +ClCCOP(=O)(OCCCl)OCCCl, 4.85673427581787, 2.20379996299744, , 5.0, 9.0, 0.0, 0.0, 1.24000000953674, 13.0, 1.60500001907349, 56.1287002563477, 26.0, 14.0, 0.0, 0.0, 2.0 +CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC, 5.24043655395508, -2.28920006752014, , 3.0, 19.0, 0.0, 0.0, 3.44000005722046, 25.0, 7.35599994659424, 92.5029983520508, 68.0, 26.0, 0.0, 2.0, 7.0 +CC(=NO)CC, 0.0158508103340864, -0.125900000333786, , 3.0, 1.0, 0.0, 1.0, 1.67999994754791, 5.0, 0.680999994277954, 24.7532005310059, 15.0, 6.0, 0.0, 0.0, 4.0 +COc1ccc(C)cc1N, 0.0255040898919106, -0.159700006246567, , 8.0, 1.0, 6.0, 1.0, 2.11999988555908, 10.0, 1.64499998092651, 17.0400009155273, 21.0, 2.0, 6.0, 0.0, 0.0 +Clc1ccc2N=C(O)C(O)N=C(c3ccccc3)c2c1, 0.054943360388279, 0.234400004148483, , 17.0, 1.0, 12.0, 2.0, 2.55999994277954, 22.0, 4.36499977111816, 26.4554996490479, 31.0, 0.0, 12.0, 0.0, 0.0 +CCOc1ccc(cc1)N=C(C)O, 0.0161036103963852, 0.126900002360344, , 10.0, 3.0, 6.0, 1.0, 2.23000001907349, 13.0, 2.60800004005432, 25.5104007720947, 26.0, 4.0, 6.0, 0.0, 2.0 +CCCN(CCC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O, 0.322510421276093, 0.567900002002716, , 13.0, 8.0, 6.0, 0.0, 1.78999996185303, 23.0, 4.84499979019165, 42.1492004394531, 39.0, 7.0, 6.0, 0.0, 3.0 +COC(C)(C)C, 0.963931262493134, 0.981800019741058, , 0.0, 1.0, 0.0, 0.0, 1.89999997615814, 5.0, 1.32000005245209, 26.8162994384766, 18.0, 6.0, 0.0, 0.0, 0.0 +CN(C)c1ccc(cc1)C(=O)c1ccc(cc1)N(C)C, 0.0295152403414249, 0.171800002455711, , 16.0, 4.0, 12.0, 0.0, 3.0, 21.0, 3.60899996757507, 33.9287986755371, 40.0, 3.0, 12.0, 0.0, 0.0 +C1CCCO1, 0.499707609415054, -0.706900000572205, , 0.0, 0.0, 0.0, 0.0, 1.78999996185303, 5.0, 0.526000022888184, 16.86669921875, 13.0, 0.0, 0.0, 0.0, 0.0 +NN=CO, 0.556515991687775, -0.745999991893768, , 4.0, 0.0, 0.0, 2.0, 1.24000000953674, 3.0, -0.633000016212463, 15.1128997802734, 8.0, 4.0, 0.0, 0.0, 0.0 +Clc1ccc(O)c(Cc2ccccc2)c1, 0.547896027565002, 0.740199983119965, , 7.0, 2.0, 12.0, 1.0, 2.67000007629395, 16.0, 5.51700019836426, 12.7812004089355, 26.0, 0.0, 12.0, 1.0, 0.0 +C[C@H]1OC(=O)c2c(O)c(cc(Cl)c2C1)C(=N[C@@H](Cc1ccccc1)C(=O)O)O, 0.0255680102854967, -0.159899994730949, , 13.0, 5.0, 12.0, 3.0, 2.77999997138977, 30.0, 4.59299993515015, 52.5177993774414, 46.0, 8.0, 12.0, 1.0, 3.0 +OCCN(CCO)c1ccc(NC)c(c1)N(=O)=O, 1.50234043598175, -1.2257000207901, , 11.0, 7.0, 6.0, 3.0, 1.89999997615814, 18.0, 1.08200001716614, 38.7584991455078, 35.0, 7.0, 6.0, 0.0, 2.0 +OCC1=C[C@H]2[C@H]3C(O)([C@H](O)[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1)C3(C)C, 1.21682965755463, -1.10309994220734, , 4.0, 1.0, 0.0, 5.0, 3.0, 29.0, -1.05200004577637, 94.7273025512695, 54.0, 2.0, 0.0, 0.0, 0.0 +Cc1c(cccc1C)N=c1cc(Cl)nc(SCC(=NCCO)O)[nH]1, 2.10830402374268, 1.45200002193451, , 9.0, 6.0, 6.0, 4.0, 2.33999991416931, 25.0, 2.47300004959106, 72.8536987304688, 47.0, 8.0, 6.0, 0.0, 2.0 +Cl[C@H]1[C@H](Cl)[C@H](Cl)C(Cl)[C@H](Cl)C1Cl, 17.3339004516602 17.3339004516602 17.3339004516602 17.3339004516602, 4.16340017318726 4.16340017318726 4.16340017318726 4.16340017318726, , 0.0 0.0 0.0 0.0, 0.0 0.0 0.0 0.0, 0.0 0.0 0.0 0.0, 0.0 0.0 0.0 0.0, 1.46000003814697 1.46000003814697 1.46000003814697 1.46000003814697, 12.0 12.0 12.0 12.0, 3.83400011062622 3.83400011062622 3.83400011062622 3.83400011062622, 54.0810012817383 54.0810012817383 54.0810012817383 54.0810012817383, 18.0 18.0 18.0 18.0, 0.0 0.0 0.0 0.0, 0.0 0.0 0.0 0.0, 0.0 0.0 0.0 0.0, 0.0 0.0 0.0 0.0 +O=C1CCCN1C, 0.599230825901031, -0.774100005626678, , 3.0, 0.0, 0.0, 0.0, 1.78999996185303, 7.0, -0.170000001788139, 25.3111991882324, 16.0, 0.0, 0.0, 0.0, 0.0 +ClC1=C(Cl)C2(Cl)C3C4C=CC(C4)C3C1(Cl)C2(Cl)Cl, 9.36849689483643, 3.06080007553101, , 2.0, 0.0, 0.0, 0.0, 2.11999988555908, 21.0, 4.1560001373291, 78.0286026000977, 26.0, 0.0, 0.0, 0.0, 0.0 +ClC(Cl)(Cl)c1ccccc1, 2.85001921653748, 1.68819999694824, , 6.0, 1.0, 6.0, 0.0, 1.89999997615814, 10.0, 4.9539999961853, 20.9389991760254, 15.0, 4.0, 6.0, 0.0, 0.0 +N=c1scc([nH]1)c1ccc(cc1)N(=O)=O, 0.299208998680115, 0.546999990940094, , 9.0, 2.0, 6.0, 2.0, 1.78999996185303, 16.0, 2.81800007820129, 27.4890995025635, 24.0, 2.0, 6.0, 0.0, 0.0 +OC=NN=CO, 0.090600997209549, -0.300999999046326, , 6.0, 1.0, 0.0, 2.0, 1.24000000953674, 5.0, 0.667999982833862, 19.657600402832, 10.0, 6.0, 0.0, 0.0, 0.0 +ClC(Br)Br, 4.09981489181519, 2.02480006217957, , 0.0, 0.0, 0.0, 0.0, 1.24000000953674, 3.0, 2.75, 26.9811992645264, 5.0, 4.0, 0.0, 0.0, 0.0 +O=C1c2ccccc2CN2N1Cc1ccccc1C2=O, 1.55351293087006, -1.24639999866486, , 18.0, 0.0, 12.0, 0.0, 2.77999997138977, 23.0, 3.40400004386902, 24.3073997497559, 32.0, 0.0, 12.0, 0.0, 0.0 +Nc1ccc(cc1)c1ccc(F)cc1, 0.0730080381035805, -0.27020001411438, , 13.0, 1.0, 12.0, 1.0, 2.55999994277954, 15.0, 4.11100006103516, 5.09460020065308, 24.0, 0.0, 12.0, 0.0, 0.0 +N=c1o[nH]c(/C=C/c2ccc(o2)N(=O)=O)n1, 0.00281961006112397, 0.0531000010669231, , 10.0, 3.0, 5.0, 3.0, 1.46000003814697, 17.0, 2.11700010299683, 31.3509006500244, 24.0, 2.0, 5.0, 0.0, 2.0 +O=N(=O)c1ccccc1C, 0.354501157999039, 0.595399975776672, , 9.0, 1.0, 6.0, 0.0, 1.89999997615814, 10.0, 3.00600004196167, 8.38790035247803, 17.0, 3.0, 6.0, 0.0, 0.0 +ClC(Cl)C(=O)O, 0.931611061096191, 0.965200006961823, , 3.0, 1.0, 0.0, 1.0, 1.24000000953674, 5.0, 0.570999979972839, 22.619499206543, 8.0, 6.0, 0.0, 0.0, 2.0 +[Na+].CCC1(c2ccccc2)C(=NC(=O)N=C1O)[O-], , , , 8.0, 2.0, 6.0, 1.0, 2.11999988555908, 18.0, 3.76099991798401, , 29.0, 2.0, 6.0, 0.0, 2.0 +O=NN1CCCCC1, 0.911261141300201, -0.954599976539612, , 3.0, 1.0, 0.0, 0.0, 1.67999994754791, 8.0, 0.818000018596649, 26.8162994384766, 18.0, 2.0, 0.0, 0.0, 0.0 +CCN=C(O)Nc1ncc(s1)N(=O)=O, 0.357603996992111, 0.59799998998642, , 12.0, 4.0, 5.0, 3.0, 1.24000000953674, 14.0, 1.09899997711182, 31.4605007171631, 22.0, 6.0, 5.0, 0.0, 2.0 +Cc1cc(O)c2c(c1O)C(=O)C13C(=C(O)C4C(O)C3C3C(O)C1C(=C1C(=O)c5c(O)cc(C)c(O)c5C(=O)C431)O)C2=O, 16.7477378845215, -4.09240007400513, , 15.0, 0.0, 12.0, 8.0, 3.44000005722046, 49.0, -3.10199999809265, 95.5121994018555, 64.0, 0.0, 12.0, 1.0, 0.0 +CCCl, 1.20340895652771, 1.09700000286102, , 0.0, 0.0, 0.0, 0.0, 1.57000005245209, 2.0, 1.39800000190735, 15.6061000823975, 8.0, 3.0, 0.0, 0.0, 2.0 +c1ccc(cc1)NNc1ccccc1, 0.706944644451141, -0.840799987316132, , 14.0, 3.0, 12.0, 2.0, 2.55999994277954, 15.0, 5.67000007629395, 6.59999990463257, 26.0, 2.0, 12.0, 1.0, 0.0 +CCOC(=O)C=C, 0.743733763694763, 0.862399995326996, , 5.0, 3.0, 0.0, 0.0, 1.78999996185303, 6.0, 0.955999970436096, 26.3542995452881, 15.0, 7.0, 0.0, 0.0, 3.0 +Clc1ccc(cc1)C(=C(Cl)Cl)c1ccc(Cl)cc1, 7.51472568511963, 2.74130010604858, , 14.0, 2.0, 12.0, 0.0, 2.55999994277954, 19.0, 6.5149998664856, 30.6431007385254, 26.0, 4.0, 12.0, 1.0, 2.0 +ClCCN(CCCl)P1(=O)NCCCO1, 0.0070728100836277, 0.0841000005602837, , 5.0, 5.0, 0.0, 1.0, 1.46000003814697, 14.0, 0.834999978542328, 55.7243003845215, 29.0, 7.0, 0.0, 0.0, 2.0 +CN(N=O)c1ncnc2[nH]cnc12, 0.000132250002934597, -0.0115000000223517, , 11.0, 2.0, 6.0, 2.0, 1.35000002384186, 14.0, -0.261000007390976, 14.3537998199463, 18.0, 4.0, 10.0, 0.0, 0.0 +[Na+].Cn1n(c2ccccc2)c(=O)c(N(C)CS(=O)(=O)[O-])c1C, , , , 10.0, 4.0, 6.0, 0.0, 1.89999997615814, 22.0, 0.335999995470047, , 40.0, 7.0, 6.0, 0.0, 0.0 +COC1=CC(=O)C[C@@H](C)C21Oc1c(Cl)c(OC)cc(OC)c1C2=O, 0.0871430411934853, -0.295199990272522, , 11.0, 3.0, 6.0, 0.0, 2.55999994277954, 26.0, 0.91100001335144, 64.8328018188477, 41.0, 2.0, 6.0, 0.0, 0.0 +ClC(Cl)Cl, 2.6153359413147, 1.6172000169754, , 0.0, 0.0, 0.0, 0.0, 1.24000000953674, 3.0, 2.07399988174438, 21.364200592041, 5.0, 4.0, 0.0, 0.0, 0.0 +C=CCc1ccc(OC)c(OC)c1, 0.855809986591339, 0.925100028514862, , 8.0, 4.0, 6.0, 0.0, 2.45000004768372, 13.0, 3.00300002098083, 29.5333995819092, 27.0, 3.0, 6.0, 0.0, 3.0 +O=C=Nc1ccc(C)c(N=C=O)c1, 0.393881767988205, -0.627600014209747, , 12.0, 2.0, 6.0, 0.0, 2.00999999046326, 13.0, 5.42600011825562, 20.3850994110107, 19.0, 3.0, 6.0, 1.0, 0.0 +[Na+].[O-]/C=C\C=O, , , , 5.0, 1.0, 0.0, 0.0, 1.46000003814697, 4.0, -0.0439999997615814, , 9.0, 5.0, 0.0, 0.0, 3.0 +O=N(=O)C(N(=O)=O)(N(=O)=O)N(=O)=O, 2.11935353279114, 1.45580005645752, , 3.0, 4.0, 0.0, 0.0, 0.25, 12.0, 0.796999990940094, 13.8470001220703, 13.0, 13.0, 0.0, 0.0, 0.0 +[Na+].[Na+].Nc1ccc(/N=N/c2ccc(cc2)c2ccc(cc2)/N=N/c2c(N)c3c(cc2S(=O)(=O)[O-])cc(c(/N=N/c2ccccc2)c3[O-])S(=O)(=O)O)c(N)c1, , , , 52.0, 9.0, 34.0, 4.0, 3.0, 57.0, 7.45599985122681, , 79.0, 3.0, 35.0, 2.0, 0.0 +O=N(=O)c1c(C)c(N(=O)=O)c(c(N(=O)=O)c1C)C(C)(C)C, 7.29216003417969, 2.70040011405945, , 15.0, 4.0, 6.0, 0.0, 1.78999996185303, 21.0, 4.47599983215332, 38.7883987426758, 36.0, 3.0, 6.0, 0.0, 0.0 +Cl.COc1ccccc1N, 0.642722904682159, -0.801699995994568, , 8.0, 1.0, 6.0, 1.0, 1.89999997615814, 9.0, 1.83399999141693, 11.5378999710083, 20.0, 2.0, 6.0, 0.0, 0.0 +ClC(=C(Cl)Cl)Cl, 5.89906930923462, 2.42880010604858, , 2.0, 0.0, 0.0, 0.0, 1.24000000953674, 5.0, 3.02600002288818, 30.9454002380371, 6.0, 6.0, 0.0, 0.0, 2.0 +Cn1cnc(N(=O)=O)c1Sc1ncnc2[nH]cnc12, 0.434940248727798, 0.659500002861023, , 8.0, 3.0, 6.0, 3.0, 1.35000002384186, 21.0, 0.365000009536743, 19.2740001678467, 25.0, 2.0, 15.0, 0.0, 0.0 +Cl.ClCCN(Cc1ccccc1)C(C)COc1ccccc1, 0.423410475254059, 0.650699973106384, , 7.0, 8.0, 12.0, 0.0, 3.0, 22.0, 7.06099987030029, 38.2780990600586, 45.0, 9.0, 12.0, 1.0, 3.0 +c1ccc2ccccc2c1, 0.0, 0.0, , 10.0, 0.0, 10.0, 0.0, 2.55999994277954, 11.0, 5.93800020217896, 0.0, 18.0, 0.0, 11.0, 1.0, 0.0 +O1CC1, 0.0171348098665476, -0.130899995565414, , 0.0, 0.0, 0.0, 0.0, 1.57000005245209, 3.0, -0.189999997615814, 11.0434999465942, 7.0, 0.0, 0.0, 0.0, 0.0 +Cl.Clc1ccc(N)c(C)c1, 0.405004948377609, 0.636399984359741, , 7.0, 0.0, 6.0, 1.0, 1.89999997615814, 9.0, 2.48600006103516, 15.3397998809814, 19.0, 0.0, 6.0, 0.0, 0.0 +O=Cc1ccccc1, 0.0370177589356899, -0.192399993538857, , 8.0, 1.0, 6.0, 0.0, 2.11999988555908, 8.0, 3.07999992370605, 6.29390001296997, 14.0, 2.0, 6.0, 0.0, 0.0 +Cl.Cl.CNNC, 0.404750436544418, -0.63620001077652, , 2.0, 1.0, 0.0, 2.0, 1.24000000953674, 3.0, 1.60800004005432, 17.9934005737305, 16.0, 4.0, 0.0, 0.0, 0.0 +CN(C=O)/N=C/CCCC, 1.26675021648407, -1.12549996376038, , 5.0, 5.0, 0.0, 0.0, 1.89999997615814, 9.0, 1.94200003147125, 38.3126983642578, 24.0, 10.0, 0.0, 0.0, 5.0 +ClC=C, 1.00400400161743, 1.00199997425079, , 2.0, 0.0, 0.0, 0.0, 1.57000005245209, 2.0, 1.54900002479553, 14.7774000167847, 6.0, 3.0, 0.0, 0.0, 0.0 +C=O, 0.781632781028748, -0.884100019931793, , 1.0, 0.0, 0.0, 0.0, 1.46000003814697, 1.0, 0.0209999997168779, 6.30700016021729, 4.0, 1.0, 0.0, 0.0, 0.0 +[SeH2+4].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-], , , , 4.0, 12.0, 0.0, 0.0, 2.23000001907349, 28.0, 4.86800003051758, , 73.0, 8.0, 0.0, 1.0, 2.0 +[O-][O+]=O, 0.668142735958099, -0.817399978637695, , 3.0, 0.0, 0.0, 0.0, 1.12999999523163, 2.0, -0.815999984741211, 1.44289994239807, 3.0, 3.0, 0.0, 0.0, 0.0 +NNc1scc(n1)c1ccc(o1)N(=O)=O, 0.391876012086868, -0.625999987125397, , 15.0, 3.0, 10.0, 2.0, 1.35000002384186, 16.0, 0.989000022411346, 20.8824996948242, 21.0, 2.0, 10.0, 0.0, 0.0 +OC(=O)C1C(C(=O)O)C2(Cl)C(=C(Cl)C1(Cl)C2(Cl)Cl)Cl, 5.96531772613525, 2.4423999786377, , 3.0, 2.0, 0.0, 2.0, 1.35000002384186, 20.0, 1.2849999666214, 71.7750015258789, 23.0, 3.0, 0.0, 0.0, 0.0 +CCSCCC(N)C(=O)O, 0.230304002761841, -0.479900002479553, , 3.0, 5.0, 0.0, 2.0, 1.67999994754791, 9.0, -1.49500000476837, 40.1720008850098, 23.0, 10.0, 0.0, 0.0, 4.0 +CC(=N)S, 0.30869135260582, 0.555599987506866, , 2.0, 0.0, 0.0, 1.0, 1.46000003814697, 3.0, 0.742999970912933, 20.3145999908447, 9.0, 4.0, 0.0, 0.0, 2.0 +CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O, 2.83383560180664, -1.68340003490448, , 18.0, 5.0, 12.0, 0.0, 3.10999989509583, 25.0, 5.66400003433228, 34.6782989501953, 43.0, 4.0, 12.0, 1.0, 4.0 +OCc1occ(O)c(=O)c1, 2.21414399147034, -1.48800003528595, , 1.0, 1.0, 0.0, 2.0, 1.67999994754791, 10.0, -1.56200003623962, 32.7886009216309, 20.0, 2.0, 0.0, 0.0, 0.0 +COc1ccc2c(c1)[nH]c1[C@H]3CC4[C@H](CC(OC(=O)c5cc(OC)c(OC)c(OC)c5)[C@H](OC)[C@H]4C(=O)OC)CN3CCc21, 0.196958437561989, -0.443800002336502, , 12.0, 10.0, 12.0, 1.0, 3.88000011444092, 49.0, 2.89499998092651, 99.9578018188477, 83.0, 4.0, 16.0, 0.0, 0.0 +ClC(Cl)Br, 3.31604099273682, 1.82099997997284, , 0.0, 0.0, 0.0, 0.0, 1.24000000953674, 3.0, 2.41199994087219, 24.172700881958, 5.0, 4.0, 0.0, 0.0, 0.0 +OCCN(N=O)C(=N)O, 0.0130188101902604, -0.114100001752377, , 6.0, 4.0, 0.0, 3.0, 1.12999999523163, 8.0, -0.857999980449677, 29.1236000061035, 16.0, 9.0, 0.0, 0.0, 2.0 +CN(C)/N=N\c1[nH]cnc1C(=O)N, 0.271128475666046, -0.520699977874756, , 3.0, 3.0, 0.0, 3.0, 1.35000002384186, 13.0, -1.77999997138977, 26.0491008758545, 22.0, 5.0, 5.0, 0.0, 0.0 +Nc1ccc(cc1)c1ccc(N)cc1, 2.24940013885498, -1.49979996681213, , 14.0, 1.0, 12.0, 2.0, 2.55999994277954, 15.0, 3.12199997901917, 8.44419956207275, 26.0, 0.0, 12.0, 0.0, 0.0 +CC(=Nc1nnc(s1)c1ccc(o1)N(=O)=O)O, 0.101251237094402, 0.318199992179871, , 16.0, 3.0, 10.0, 2.0, 1.35000002384186, 18.0, 1.28699994087219, 26.1991996765137, 23.0, 4.0, 10.0, 0.0, 2.0 +ClC/C=C/CCl, 3.91881608963013, 1.97959995269775, , 2.0, 2.0, 0.0, 0.0, 1.67999994754791, 5.0, 1.94000005722046, 30.9741992950439, 12.0, 6.0, 0.0, 0.0, 4.0 +Cl.NNC(=N)O, 0.448900014162064, -0.670000016689301, , 5.0, 1.0, 0.0, 4.0, 1.01999998092651, 4.0, -0.151999995112419, 16.2616004943848, 12.0, 5.0, 0.0, 0.0, 0.0 +O=NN1CCN(N=O)CC1, 0.0328334383666515, -0.181199997663498, , 3.0, 2.0, 0.0, 0.0, 1.24000000953674, 10.0, -0.512000024318695, 36.1629981994629, 18.0, 2.0, 0.0, 0.0, 0.0 +CC/C=C(/CC)\N(=O)=O, 0.249000996351242, -0.499000012874603, , 5.0, 3.0, 0.0, 0.0, 1.78999996185303, 8.0, 2.0699999332428, 30.1527004241943, 20.0, 9.0, 0.0, 0.0, 6.0 +c1ccco1, 0.0237468108534813, -0.154100000858307, , 5.0, 0.0, 5.0, 0.0, 1.78999996185303, 5.0, 1.01800000667572, 1.61909997463226, 9.0, 0.0, 5.0, 0.0, 0.0 +[K+].[O-][Br](=O)=O, , , , 4.0, 0.0, 0.0, 0.0, 0.910000026226044, 3.0, 0.0520000010728836, , 5.0, 4.0, 0.0, 0.0, 0.0 +ClC=C(Cl)Cl, 3.03735184669495, 1.74279999732971, , 2.0, 0.0, 0.0, 0.0, 1.35000002384186, 4.0, 2.64199995994568, 25.2621994018555, 6.0, 5.0, 0.0, 0.0, 2.0 +COP(=O)(OC)OC=C(Cl)Cl, 1.06750226020813, 1.03320002555847, , 7.0, 4.0, 0.0, 0.0, 1.12999999523163, 10.0, 1.20700001716614, 42.2757987976074, 18.0, 11.0, 0.0, 0.0, 2.0 +CCCCOP(=O)(OCCCC)OCCCC, 2.68304395675659, -1.63800001144409, , 5.0, 12.0, 0.0, 0.0, 2.23000001907349, 16.0, 3.35999989509583, 60.3110008239746, 44.0, 17.0, 0.0, 1.0, 4.0 +O=N(=O)c1ccc(C)c(c1)N(=O)=O, 0.301181435585022, 0.548799991607666, , 12.0, 2.0, 6.0, 0.0, 1.57000005245209, 13.0, 2.68199992179871, 11.273699760437, 19.0, 3.0, 6.0, 0.0, 0.0 +Oc1ccc(cc1)C1(OC(=O)c2ccccc12)c1ccc(O)cc1, 1.68117153644562, -1.29659998416901, , 9.0, 2.0, 18.0, 2.0, 3.22000002861023, 27.0, 4.90999984741211, 13.7238998413086, 38.0, 0.0, 18.0, 0.0, 0.0 +NNCCc1ccccc1.OS(=O)(=O)O, 1.97824227809906, -1.40649998188019, , 6.0, 3.0, 6.0, 4.0, 1.57000005245209, 14.0, 1.13399994373322, 30.9452991485596, 29.0, 5.0, 6.0, 0.0, 2.0 +O=C1C2(Cl)C3(Cl)C4(Cl)C2(Cl)C2(Cl)C1(Cl)C3(Cl)C2(Cl)C4(Cl)Cl, 20.239200592041, 4.4987998008728, , 2.0, 0.0, 0.0, 0.0, 1.35000002384186, 25.0, 3.7260000705719, 83.1997985839844, 21.0, 0.0, 0.0, 0.0, 0.0 +Nc1ccc(cc1)Oc1ccc(N)cc1, 2.73538517951965, -1.65390002727509, , 15.0, 2.0, 12.0, 2.0, 2.45000004768372, 16.0, 2.62400007247925, 10.0633001327515, 27.0, 0.0, 12.0, 0.0, 0.0 +COc1cc(/N=N/c2ccccc2)ccc1N, 0.642722904682159, -0.801699995994568, , 16.0, 3.0, 12.0, 1.0, 2.45000004768372, 18.0, 4.41499996185303, 11.5378999710083, 30.0, 2.0, 12.0, 0.0, 0.0 +Cl.CCNN, 0.439834237098694, -0.6632000207901, , 2.0, 1.0, 0.0, 2.0, 1.35000002384186, 3.0, 0.144999995827675, 18.5746002197266, 14.0, 4.0, 0.0, 0.0, 2.0 +CC(=O)OCc1ccccc1, 0.00484415981918573, -0.0696000009775162, , 6.0, 3.0, 6.0, 0.0, 2.23000001907349, 11.0, 3.1489999294281, 16.4283008575439, 21.0, 5.0, 6.0, 0.0, 2.0 +ClC1[C@]2(Cl)C(C)(C)C(=C)[C@@]1(Cl)C(Cl)(Cl)C2(Cl)Cl, 27.1816253662109, 5.21360015869141, , 2.0, 0.0, 0.0, 0.0, 1.78999996185303, 18.0, 4.35300016403198, 76.4124984741211, 26.0, 0.0, 0.0, 0.0, 0.0 +Nc1cc(Cl)c(N)c(Cl)c1, 0.000125439997646026, -0.0111999996006489, , 8.0, 0.0, 6.0, 2.0, 1.67999994754791, 10.0, 0.927999973297119, 19.6753997802734, 16.0, 0.0, 6.0, 0.0, 0.0 +CCN(N=O)C(=N)NN(=O)=O, 0.0548028089106083, 0.234099999070168, , 9.0, 5.0, 0.0, 2.0, 0.910000026226044, 10.0, 0.896000027656555, 30.2331008911133, 18.0, 11.0, 0.0, 0.0, 2.0 +Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(C)n1, 0.651894748210907, -0.807399988174438, , 17.0, 3.0, 12.0, 2.0, 2.00999999046326, 20.0, 1.73399996757507, 26.8286991119385, 33.0, 4.0, 12.0, 0.0, 0.0 +ClC1C=CC2C1C1(Cl)C(=C(Cl)C2(Cl)C1(Cl)Cl)Cl, 16.2626686096191, 4.0327000617981, , 2.0, 0.0, 0.0, 0.0, 1.78999996185303, 19.0, 3.54999995231628, 75.8010025024414, 22.0, 0.0, 0.0, 0.0, 0.0 +CCCC[C@H](C)[C@@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@@H](C[C@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@H](CC(=O)O)C(=O)O, 21.2023410797119, -4.60459995269775, , 3.0, 31.0, 0.0, 8.0, 3.44000005722046, 49.0, 1.73099994659424, 161.808502197266, 109.0, 50.0, 0.0, 3.0, 20.0 +O=N(=O)c1ccc2CCc3cccc1c23, 0.00611524004489183, 0.0781999975442886, , 13.0, 1.0, 10.0, 0.0, 2.45000004768372, 17.0, 4.86499977111816, 12.6166000366211, 24.0, 3.0, 11.0, 0.0, 0.0 +BrCCBr, 3.24288058280945, 1.80079996585846, , 0.0, 1.0, 0.0, 0.0, 1.46000003814697, 3.0, 2.41599988937378, 26.6226005554199, 8.0, 4.0, 0.0, 0.0, 2.0 +O.O.O.O.O.O.O.[Co+2].[O-]S(=O)(=O)[O-], , , , 5.0, 0.0, 0.0, 7.0, 0.0299999993294477, 4.0, -5.03299999237061, , 27.0, 5.0, 0.0, 2.0, 0.0 +O=C1c2ccccc2C(=O)c2ccc(C)c(N(=O)=O)c12, 0.00459684012457728, 0.0678000003099442, , 19.0, 1.0, 12.0, 0.0, 2.55999994277954, 22.0, 3.65100002288818, 19.0799007415771, 29.0, 2.0, 12.0, 0.0, 0.0 +COc1ccc(OC)c(/C=C/c2ccc(N)cc2)c1, 0.148764491081238, -0.385699987411499, , 17.0, 4.0, 12.0, 1.0, 2.89000010490417, 20.0, 4.19600009918213, 29.1723003387451, 36.0, 2.0, 12.0, 0.0, 2.0 +CC(=O)O.N=c1[nH]c(C)c2c3ccccc3[nH]c2c1C, 0.168756633996964, -0.410800009965897, , 7.0, 0.0, 6.0, 3.0, 2.55999994277954, 21.0, , 39.9930000305176, 38.0, 4.0, 10.0, , 2.0 +O=N(=O)c1ccccc1Cl, 0.486785292625427, 0.697700023651123, , 9.0, 1.0, 6.0, 0.0, 1.67999994754791, 10.0, 2.77900004386902, 8.50139999389648, 14.0, 3.0, 6.0, 0.0, 0.0 +OC(=N)Cc1c(O)[o+]nn1Cc1ccccc1, 2.24610161781311, -1.49870002269745, , 6.0, 4.0, 6.0, 3.0, 2.00999999046326, 18.0, 1.87100005149841, 30.7980003356934, 32.0, 4.0, 6.0, 0.0, 2.0 +c1ccc2cc3ccc4cccc5ccc(c2c1)c3c45, 0.0, 0.0, , 20.0, 0.0, 20.0, 0.0, 3.66000008583069, 24.0, 10.2119998931885, 0.0, 32.0, 0.0, 24.0, 1.0, 0.0 +OC=NNc1scc(n1)c1ccc(o1)N(=O)=O, 0.0327610000967979, -0.180999994277954, , 17.0, 4.0, 10.0, 2.0, 1.35000002384186, 18.0, 2.51999998092651, 25.4272003173828, 23.0, 4.0, 10.0, 0.0, 0.0 +ClCC(Cl)Cl, 3.8239803314209, 1.95550000667572, , 0.0, 1.0, 0.0, 0.0, 1.35000002384186, 4.0, 2.15799999237061, 25.7096996307373, 8.0, 5.0, 0.0, 0.0, 2.0 +OC1=NC(c2ccccc2)(c2ccccc2)C(=N1)O, 0.331660807132721, -0.575900018215179, , 6.0, 2.0, 12.0, 2.0, 2.67000007629395, 21.0, 4.85400009155273, 19.0569000244141, 31.0, 0.0, 12.0, 0.0, 0.0 +COC(=O)C(C)(C)Oc1ccc(cc1)c1ccc(Cl)cc1, 1.42922019958496, 1.19550001621246, , 13.0, 5.0, 12.0, 0.0, 2.89000010490417, 22.0, 5.1729998588562, 32.9911003112793, 38.0, 8.0, 12.0, 1.0, 3.0 +COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl, 13.4666976928711, 3.66969990730286, , 7.0, 1.0, 6.0, 0.0, 1.57000005245209, 13.0, 2.83200001716614, 35.393798828125, 16.0, 2.0, 6.0, 0.0, 0.0 +Cl.Nc1ccccc1c1ccccc1, 0.562350034713745, -0.749899983406067, , 13.0, 1.0, 12.0, 1.0, 2.55999994277954, 14.0, 5.50799989700317, 4.22209978103638, 26.0, 0.0, 12.0, 1.0, 0.0 +ClC=C(Cl)CSC(=O)N(C(C)C)C(C)C, 2.96252942085266, 1.72119998931885, , 3.0, 6.0, 0.0, 0.0, 2.00999999046326, 14.0, 3.44000005722046, 70.0038986206055, 32.0, 15.0, 0.0, 0.0, 3.0 +Cl.Cn1c(=N)[nH]c2ncc(cc12)c1ccccc1, 0.134835839271545, -0.36719998717308, , 16.0, 1.0, 12.0, 2.0, 2.33999991416931, 19.0, 5.46600008010864, 16.8964004516602, 31.0, 0.0, 12.0, 1.0, 0.0 +CC(=N)O, 0.00514088990166783, -0.0716999992728233, , 3.0, 0.0, 0.0, 2.0, 1.46000003814697, 3.0, 0.32600000500679, 13.9007997512817, 9.0, 4.0, 0.0, 0.0, 2.0 +NNC(=O)c1ccncc1, 1.51363813877106, -1.230299949646, , 10.0, 2.0, 6.0, 2.0, 1.67999994754791, 10.0, -0.570999979972839, 12.7256002426147, 17.0, 4.0, 6.0, 0.0, 0.0 +OC1=N[C@@H]2CCC3C4CC[C@H](C(=NC(C)(C)C)O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=C1, 3.57512474060059, 1.89079999923706, , 5.0, 2.0, 0.0, 2.0, 3.54999995231628, 30.0, 5.31099987030029, 105.400901794434, 63.0, 7.0, 0.0, 1.0, 0.0 +OCC1CO1, 0.411650568246841, -0.641600012779236, , 0.0, 1.0, 0.0, 1.0, 1.57000005245209, 5.0, -0.861999988555908, 17.0060005187988, 11.0, 2.0, 0.0, 0.0, 0.0 +COc1ccc(cc1)C(O)C=C, 0.0210250001400709, 0.144999995827675, , 7.0, 3.0, 6.0, 1.0, 2.33999991416931, 12.0, 2.04999995231628, 23.425500869751, 24.0, 4.0, 6.0, 0.0, 3.0 +CN(=O)=O, 0.0787363573908806, -0.280600011348724, , 2.0, 0.0, 0.0, 0.0, 1.24000000953674, 3.0, 0.34799998998642, 8.30230045318604, 7.0, 4.0, 0.0, 0.0, 0.0 +CC(=O)O.N=c1[nH]c2[nH]c3ccccc3c2cc1C, 0.00819025002419949, -0.0904999971389771, , 7.0, 0.0, 6.0, 3.0, 2.45000004768372, 20.0, , 35.451000213623, 35.0, 4.0, 10.0, , 2.0 +N=c1nc[nH][nH]1, 0.782163381576538, -0.884400010108948, , 5.0, 0.0, 0.0, 4.0, 1.24000000953674, 6.0, 0.347000002861023, 18.7336006164551, 12.0, 0.0, 0.0, 0.0, 0.0 +CN(C)N, 0.142657294869423, -0.377700001001358, , 2.0, 0.0, 0.0, 1.0, 1.46000003814697, 3.0, -1.38499999046326, 19.5755004882812, 12.0, 4.0, 0.0, 0.0, 0.0 +Cl.N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1, 0.650603532791138, -0.806599974632263, , 22.0, 2.0, 12.0, 3.0, 3.10999989509583, 24.0, 4.68300008773804, 43.4127006530762, 41.0, 0.0, 12.0, 0.0, 0.0 +Clc1cc(ccc1Oc1ccc(N(=O)=O)c(c1)C(=O)O)C(F)(F)F, 1.96532356739044, 1.40190005302429, , 19.0, 5.0, 12.0, 1.0, 1.89999997615814, 25.0, 5.01800012588501, 23.7744007110596, 31.0, 3.0, 12.0, 1.0, 0.0 +Cc1cc2ncccc2c2[nH]c(=N)n(C)c12, 0.0755150392651558, 0.274800002574921, , 14.0, 0.0, 10.0, 2.0, 2.33999991416931, 18.0, 2.96399998664856, 22.3985004425049, 28.0, 0.0, 11.0, 0.0, 0.0 +NNc1scc(n1)c1ccc(N)cc1, 1.38109505176544, -1.17519998550415, , 14.0, 2.0, 11.0, 4.0, 1.89999997615814, 15.0, 1.28799998760223, 20.5997009277344, 24.0, 2.0, 11.0, 0.0, 0.0 +Nc1ccc(C)c(N)c1, 0.735820829868317, -0.857800006866455, , 8.0, 0.0, 6.0, 2.0, 2.00999999046326, 9.0, 0.84799998998642, 13.9462995529175, 19.0, 0.0, 6.0, 0.0, 0.0 +Cl.Cl.Nc1ccccc1N, 2.24940013885498, -1.49979996681213, , 8.0, 0.0, 6.0, 2.0, 1.67999994754791, 8.0, 1.75999999046326, 8.44419956207275, 20.0, 0.0, 6.0, 0.0, 0.0 +Cl.Cl.Cl.Cl.Nc1cc(ccc1N)c1ccc(N)c(N)c1, 8.99760055541992, -2.99959993362427, , 16.0, 1.0, 12.0, 4.0, 1.89999997615814, 17.0, 2.68799996376038, 16.8883991241455, 38.0, 0.0, 12.0, 0.0, 0.0 +Brc1c(Br)c(Br)c(Br)c(c1Br)c1c(Br)cc(Br)c(Br)c1Br, 63.9872016906738, 7.99919986724854, , 12.0, 1.0, 12.0, 0.0, 1.78999996185303, 22.0, 8.66600036621094, 77.3918991088867, 22.0, 0.0, 12.0, 1.0, 0.0 +NN=C(O)c1ccccc1, 0.458464413881302, -0.677100002765656, , 10.0, 1.0, 6.0, 2.0, 1.89999997615814, 10.0, 2.34899997711182, 13.7604999542236, 18.0, 4.0, 6.0, 0.0, 0.0 +Clc1ccc(N)c(N)c1, 0.570780277252197, -0.755500018596649, , 8.0, 0.0, 6.0, 2.0, 1.78999996185303, 9.0, 0.832000017166138, 14.0598001480103, 16.0, 0.0, 6.0, 0.0, 0.0 +NN.OS(=O)(=O)O, 3.41806149482727, -1.84879994392395, , 5.0, 0.0, 0.0, 4.0, 0.689999997615814, 5.0, -3.92799997329712, 23.7653999328613, 13.0, 5.0, 0.0, 0.0, 0.0 +[Na+].[Na+].Cc1ccc(/N=N/c2c3ccc(cc3cc(c2[O-])S(=O)(=O)O)S(=O)(=O)[O-])c(C)c1, , , , 27.0, 4.0, 16.0, 1.0, 2.00999999046326, 31.0, 4.11800003051758, , 45.0, 3.0, 17.0, 0.0, 0.0 +O=NN1CCCCCC1, 1.54405474662781, -1.24259996414185, , 3.0, 1.0, 0.0, 0.0, 1.78999996185303, 9.0, 1.17599999904633, 29.7278995513916, 21.0, 2.0, 0.0, 0.0, 0.0 +CCCCCC, 1.10124039649963, -1.04939997196198, , 0.0, 3.0, 0.0, 0.0, 2.11999988555908, 5.0, 3.75399994850159, 23.4437999725342, 20.0, 6.0, 0.0, 0.0, 6.0 +Cl.NNc1ccccc1, 1.03205275535583, -1.01590001583099, , 8.0, 1.0, 6.0, 2.0, 1.78999996185303, 8.0, 2.26500010490417, 8.58409976959229, 18.0, 2.0, 6.0, 0.0, 0.0 +CC(=O)OC=C, 0.0110880900174379, 0.10530000180006, , 5.0, 2.0, 0.0, 0.0, 1.67999994754791, 5.0, 0.694000005722046, 21.1049995422363, 12.0, 6.0, 0.0, 0.0, 2.0 +CCCN(N)C=O, 2.32349038124084, -1.5242999792099, , 4.0, 3.0, 0.0, 1.0, 1.57000005245209, 6.0, -0.848999977111816, 27.6005001068115, 17.0, 7.0, 0.0, 0.0, 3.0 +Cl.Cl.Clc1cc(ccc1N)Cc1ccc(N)c(Cl)c1, 0.1980250030756, 0.444999992847443, , 7.0, 2.0, 12.0, 2.0, 2.23000001907349, 18.0, 4.4850001335144, 24.2763996124268, 33.0, 0.0, 12.0, 0.0, 0.0 +N.O=[N+]N([O-])c1ccccc1, 5.53096342086792, -2.35179996490479, , 10.0, 2.0, 6.0, 1.0, 1.57000005245209, 10.0, 1.77799999713898, 8.65709972381592, 20.0, 4.0, 6.0, 0.0, 0.0 +OC1CC2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2(C)[C@H](CC[C@@]12O)[C@H](C)[C@H](O)CCC(C)(C)O, 0.57623279094696, -0.759100019931793, , 4.0, 5.0, 0.0, 5.0, 3.76999998092651, 36.0, 1.95899999141693, 124.11319732666, 77.0, 10.0, 0.0, 0.0, 7.0 +C=CC#N, 0.403860241174698, 0.635500013828278, , 4.0, 0.0, 0.0, 0.0, 1.67999994754791, 3.0, 0.319999992847443, 16.2707004547119, 7.0, 4.0, 0.0, 0.0, 3.0 +Clc1ccc(cc1)c1ccc(cc1)COC(C)(C)C(=O)O, 0.914127230644226, 0.956099987030029, , 12.0, 5.0, 12.0, 1.0, 2.89000010490417, 22.0, 5.21700000762939, 32.9342002868652, 38.0, 8.0, 12.0, 1.0, 3.0 +O=NN(C)C(=N)NN(=O)=O, 0.00026569000328891, -0.0163000002503395, , 9.0, 4.0, 0.0, 2.0, 0.800000011920929, 9.0, 0.47299998998642, 25.9393005371094, 15.0, 10.0, 0.0, 0.0, 0.0 +Clc1c(O)c(Cl)c(Cl)c(Cl)c1Cl, 10.635425567627, 3.26119995117188, , 7.0, 0.0, 6.0, 1.0, 1.46000003814697, 12.0, 2.31299996376038, 30.642599105835, 13.0, 0.0, 6.0, 0.0, 0.0 +N=c1ccc2c([nH]1)[nH]c1ccccc21, 0.143944352865219, -0.379400014877319, , 7.0, 0.0, 6.0, 3.0, 2.33999991416931, 16.0, 2.64299988746643, 18.1131992340088, 24.0, 0.0, 10.0, 0.0, 0.0 +CCCCOCCOCCOCc1cc2OCOc2cc1CCC, 1.94435131549835, -1.3944000005722, , 8.0, 13.0, 6.0, 0.0, 3.0, 25.0, 3.76500010490417, 66.0001983642578, 54.0, 12.0, 6.0, 1.0, 4.0 +OCCN(CCO)CCO, 1.68506360054016, -1.29809999465942, , 0.0, 6.0, 0.0, 3.0, 1.67999994754791, 9.0, -2.06399989128113, 38.8650016784668, 25.0, 10.0, 0.0, 0.0, 2.0 +O=N(=O)c1ccc(o1)c1csc(n1)N=C(O)C(F)(F)F, 1.97796094417572, 1.40639996528625, , 16.0, 4.0, 10.0, 1.0, 1.24000000953674, 21.0, 2.45199990272522, 27.209400177002, 24.0, 7.0, 10.0, 0.0, 2.0 +OC(=O)C(C)(C)CCCOc1ccc(OCCCC(C)(C)C(=O)O)c(c1)c1ccccc1, 0.375278770923615, 0.612600028514862, , 14.0, 13.0, 12.0, 2.0, 3.66000008583069, 33.0, 6.42700004577637, 69.9046020507812, 66.0, 10.0, 12.0, 2.0, 5.0 +ClCOCc1ccc(COCCl)cc1, 0.629483580589294, 0.79339998960495, , 6.0, 6.0, 6.0, 0.0, 2.11999988555908, 14.0, 2.60800004005432, 33.3348007202148, 26.0, 4.0, 6.0, 0.0, 0.0 +CN(C=O)/N=C/CCCCC, 1.99798226356506, -1.41349995136261, , 5.0, 6.0, 0.0, 0.0, 2.00999999046326, 10.0, 2.51099991798401, 41.2243003845215, 27.0, 11.0, 0.0, 0.0, 6.0 +FC=C, 0.294957607984543, 0.543099999427795, , 2.0, 0.0, 0.0, 0.0, 1.57000005245209, 2.0, 1.08800005912781, 10.1890001296997, 6.0, 3.0, 0.0, 0.0, 0.0 +OC(=O)/C=C/c1ccc(O)c(O)c1, 0.638880491256714, -0.799300014972687, , 13.0, 2.0, 6.0, 3.0, 2.00999999046326, 13.0, 1.14100003242493, 22.5919990539551, 21.0, 5.0, 6.0, 0.0, 3.0 +OC(=O)C(C)(C)Oc1ccc(cc1)C1CC1(Cl)Cl, 1.53041636943817, 1.23710000514984, , 7.0, 4.0, 6.0, 1.0, 2.33999991416931, 19.0, 3.59400010108948, 44.3660011291504, 32.0, 7.0, 6.0, 0.0, 3.0 +NNCCO, 2.11120891571045, -1.45299994945526, , 2.0, 2.0, 0.0, 3.0, 1.35000002384186, 4.0, -1.49899995326996, 20.5730991363525, 13.0, 5.0, 0.0, 0.0, 2.0 +ClCOCCOCCl, 0.629483580589294, 0.79339998960495, , 0.0, 5.0, 0.0, 0.0, 1.46000003814697, 7.0, 0.643999993801117, 33.3348007202148, 16.0, 8.0, 0.0, 0.0, 2.0 +Cl.Cc1cccc(N)c1, 0.0116424104198813, -0.107900001108646, , 7.0, 0.0, 6.0, 1.0, 2.00999999046326, 8.0, 2.81200003623962, 9.72420024871826, 19.0, 0.0, 6.0, 0.0, 0.0 +ClCC(Cl)CCl, 4.8651123046875, 2.2056999206543, , 0.0, 2.0, 0.0, 0.0, 1.46000003814697, 5.0, 2.37899994850159, 29.6690998077393, 11.0, 6.0, 0.0, 0.0, 3.0 +[Cl-].C.[Hg+], , , , 0.0, 0.0, 0.0, 0.0, 1.35000002384186, 0.0, 1.25100004673004, , 8.0, 0.0, 0.0, 0.0, 0.0 +Cl.CCCCCNN, 3.30148911476135, -1.81700003147125, , 2.0, 4.0, 0.0, 2.0, 1.67999994754791, 6.0, 1.64100003242493, 27.9298000335693, 23.0, 7.0, 0.0, 0.0, 5.0 +Cl.ClCc1cccnc1, 0.571384787559509, 0.755900025367737, , 6.0, 1.0, 6.0, 0.0, 1.78999996185303, 8.0, 2.3659999370575, 10.3277997970581, 16.0, 2.0, 6.0, 0.0, 0.0 +COC1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(N=C(O)C(=C/C=C/C(C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)C)c(/C=N/N1CCN(C)CC1)c(O)c4c3C2=O, 0.328443616628647, -0.573099970817566, , 26.0, 5.0, 10.0, 6.0, 4.42999982833862, 63.0, 2.12199997901917, 182.721694946289, 117.0, 4.0, 11.0, 2.0, 0.0 +CC(=NNc1ccccc1)O, 0.24216240644455, -0.49210000038147, , 10.0, 2.0, 6.0, 2.0, 2.00999999046326, 11.0, 3.51999998092651, 17.2007999420166, 21.0, 5.0, 6.0, 0.0, 2.0 +CCOc1ccc(N=C(C)O)cc1N, 0.388128995895386, -0.623000025749207, , 11.0, 3.0, 6.0, 2.0, 2.11999988555908, 14.0, 1.57799994945526, 29.7325000762939, 28.0, 4.0, 6.0, 0.0, 2.0 +OC(=O)CSc1nc(Cl)cc(=Nc2cccc(C)c2C)[nH]1, 3.82241606712341, 1.95510005950928, , 9.0, 4.0, 6.0, 3.0, 2.23000001907349, 22.0, 2.97399997711182, 59.7943992614746, 39.0, 5.0, 6.0, 0.0, 2.0 +Nc1ccc(cc1)c1ccccc1, 0.562350034713745, -0.749899983406067, , 13.0, 1.0, 12.0, 1.0, 2.67000007629395, 14.0, 5.20699977874756, 4.22209978103638, 24.0, 0.0, 12.0, 1.0, 0.0 +Oc1ccc2OCOc2c1, 0.582168996334076, -0.763000011444092, , 9.0, 0.0, 6.0, 1.0, 1.89999997615814, 11.0, 0.871999979019165, 10.0367002487183, 16.0, 0.0, 6.0, 0.0, 0.0 +Nc1cccc2ccccc12, 0.562350034713745, -0.749899983406067, , 11.0, 0.0, 10.0, 1.0, 2.45000004768372, 12.0, 3.64199995994568, 4.22209978103638, 20.0, 0.0, 11.0, 0.0, 0.0 +COc1ccccc1N(=O)=O, 0.00968256033957005, -0.0983999967575073, , 10.0, 2.0, 6.0, 0.0, 1.78999996185303, 11.0, 2.23900008201599, 10.2016000747681, 18.0, 2.0, 6.0, 0.0, 0.0 +Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl, 19.9433689117432, 4.4657998085022, , 6.0, 0.0, 6.0, 0.0, 1.46000003814697, 12.0, 3.37199997901917, 33.6935997009277, 12.0, 0.0, 6.0, 0.0, 0.0 +OC(=N)Nc1ccc(C)cc1, 0.322056263685226, 0.567499995231628, , 10.0, 2.0, 6.0, 3.0, 2.00999999046326, 11.0, 3.09400010108948, 16.4796009063721, 21.0, 4.0, 6.0, 0.0, 0.0 +Cl.CCCNN, 1.54008102416992, -1.24100005626678, , 2.0, 2.0, 0.0, 2.0, 1.46000003814697, 4.0, 0.503000020980835, 22.1065998077393, 17.0, 5.0, 0.0, 0.0, 3.0 +ClCCN(CCCl)c1ccc(CCCC(=O)O)cc1, 1.24902975559235, 1.11759996414185, , 7.0, 9.0, 6.0, 1.0, 2.45000004768372, 19.0, 4.29199981689453, 52.5234985351562, 38.0, 7.0, 6.0, 0.0, 4.0 +OCc1ccc(NN=C(C)O)cc1, 0.885104656219482, -0.94080001115799, , 10.0, 3.0, 6.0, 3.0, 2.00999999046326, 13.0, 2.28900003433228, 24.4776000976562, 25.0, 5.0, 6.0, 0.0, 0.0 +C=CC1CCC=CC1, 2.08167195320129, 1.44280004501343, , 2.0, 1.0, 0.0, 0.0, 2.33999991416931, 8.0, 3.60500001907349, 37.0376014709473, 20.0, 2.0, 0.0, 0.0, 2.0 +c1cc(OCC2OC2)cc(c1)OCC1OC1, 0.449972629547119, -0.670799970626831, , 8.0, 6.0, 6.0, 0.0, 2.33999991416931, 18.0, 1.182000041008, 32.1209983825684, 30.0, 2.0, 6.0, 0.0, 0.0 +CCCCN(N)CCCC, 2.58727216720581, -1.6085000038147, , 2.0, 6.0, 0.0, 1.0, 2.11999988555908, 9.0, 1.31500005722046, 41.0503005981445, 30.0, 10.0, 0.0, 0.0, 4.0 +COc1cc(C=NNC(=O)c2ccncc2)ccc1O, 1.39499723911285, -1.18110001087189, , 19.0, 5.0, 12.0, 2.0, 2.33999991416931, 21.0, 2.31599998474121, 24.8729000091553, 33.0, 5.0, 12.0, 0.0, 0.0 +BrCC(Br)COP(=O)(OCC(Br)CBr)OCC(Br)CBr, 26.5482559204102, 5.15250015258789, , 5.0, 12.0, 0.0, 0.0, 1.24000000953674, 19.0, 5.55000019073486, 101.070198059082, 35.0, 20.0, 0.0, 2.0, 3.0 +C=Cc1ccccc1, 0.500556230545044, 0.707499980926514, , 8.0, 1.0, 6.0, 0.0, 2.33999991416931, 8.0, 4.9539999961853, 10.1471996307373, 16.0, 2.0, 6.0, 0.0, 2.0 +CN[N].[O-]S(=O)(=O)O, 5.05890083312988, -2.24920010566711, , 5.0, 0.0, 0.0, 3.0, 0.800000011920929, 6.0, -2.55399990081787, 25.2001991271973, 15.0, 5.0, 0.0, 0.0, 0.0 +Cl.CCn1c2ccc(N)cc2c2ccccc12, 0.147456005215645, -0.38400000333786, , 14.0, 1.0, 12.0, 1.0, 2.67000007629395, 18.0, 4.01100015640259, 17.1105995178223, 32.0, 2.0, 15.0, 0.0, 2.0 +CN(N)C=O, 1.43256962299347, -1.19690001010895, , 4.0, 1.0, 0.0, 1.0, 1.35000002384186, 4.0, -1.62999999523163, 19.7747001647949, 11.0, 5.0, 0.0, 0.0, 0.0 +C=CCc1ccc2OCOc2c1, 0.527076005935669, 0.726000010967255, , 8.0, 2.0, 6.0, 0.0, 2.33999991416931, 13.0, 2.9300000667572, 22.3738994598389, 22.0, 3.0, 6.0, 0.0, 3.0 +Nc1ccc(cc1)Oc1ccc(Cl)cc1, 0.0255040898919106, -0.159700006246567, , 14.0, 2.0, 12.0, 1.0, 2.45000004768372, 16.0, 3.75, 11.4568004608154, 25.0, 0.0, 12.0, 0.0, 0.0 +CCCc1c(OCCCCc2n[nH]nn2)ccc(C(=O)C)c1O, 3.59102511405945, -1.89499998092651, , 10.0, 9.0, 6.0, 5.0, 2.45000004768372, 24.0, 3.54399991035461, 42.0768013000488, 44.0, 5.0, 11.0, 0.0, 4.0 +ClC#CCl, 0.94322943687439, 0.971199989318848, , 2.0, 0.0, 0.0, 0.0, 1.46000003814697, 3.0, 1.98599994182587, 20.1837997436523, 4.0, 4.0, 0.0, 0.0, 2.0 +[K+].OCCN(CCO)C(=S)[S-], , , , 4.0, 5.0, 0.0, 2.0, 1.35000002384186, 9.0, -1.04700005054474, , 21.0, 10.0, 0.0, 0.0, 2.0 +COc1cc(CN=C(O)CCCC/C=C/C(C)C)ccc1O, 0.00262143998406827, -0.0511999987065792, , 8.0, 9.0, 6.0, 2.0, 3.0, 22.0, 4.65100002288818, 62.2928009033203, 49.0, 13.0, 6.0, 0.0, 9.0 +ClCOCC(OCCl)COCCl, 1.27260959148407, 1.12810003757477, , 0.0, 8.0, 0.0, 0.0, 1.46000003814697, 11.0, 0.898000001907349, 48.6879005432129, 23.0, 12.0, 0.0, 0.0, 3.0 +O=C1c2ccccc2c2ccc3C(=O)c4ccccc4c4ccc1c2c34, 0.278361767530441, -0.527599990367889, , 26.0, 0.0, 22.0, 0.0, 3.88000011444092, 31.0, 7.50400018692017, 10.6920003890991, 38.0, 0.0, 23.0, 1.0, 0.0 +C[C@H]1CCCC(=O)CCC/C=C\c2cc(O)cc(O)c2C(=O)O1, 1.81063938140869, -1.34560000896454, , 13.0, 0.0, 6.0, 2.0, 2.89000010490417, 24.0, 2.63299989700317, 58.6670989990234, 45.0, 0.0, 6.0, 0.0, 0.0 +Cl.Cl.COc1cc(ccc1N)c1ccc(N)c(OC)c1, 2.57089161872864, -1.60339999198914, , 16.0, 3.0, 12.0, 2.0, 2.33999991416931, 19.0, 2.83599996566772, 23.0757999420166, 38.0, 2.0, 12.0, 0.0, 0.0 +Cc1cc(N)c(C)cc1C, 1.38321125507355, 1.17610001564026, , 7.0, 0.0, 6.0, 1.0, 2.33999991416931, 10.0, 2.73499989509583, 20.7283992767334, 23.0, 0.0, 6.0, 0.0, 0.0 +CN(N=O)C(=N)O, 0.180880084633827, 0.425300002098083, , 6.0, 2.0, 0.0, 2.0, 1.12999999523163, 6.0, -0.149000003933907, 22.8313007354736, 12.0, 7.0, 0.0, 0.0, 0.0 +CC(=Nc1ccc(cc1)/N=N/c1cc(C)ccc1O)O, 0.0120999999344349, 0.109999999403954, , 18.0, 3.0, 12.0, 2.0, 2.55999994277954, 21.0, 4.87099981307983, 21.9675006866455, 35.0, 4.0, 12.0, 0.0, 2.0 +Cl.N=c1ccc(/N=N/c2ccccc2)c(N)[nH]1, 2.28010010719299, -1.50999999046326, , 8.0, 2.0, 6.0, 3.0, 2.00999999046326, 17.0, 3.54699993133545, 26.8635005950928, 33.0, 2.0, 6.0, 0.0, 0.0 +NN, 1.4184809923172, -1.19099998474121, , 2.0, 0.0, 0.0, 2.0, 1.24000000953674, 1.0, -2.16400003433228, 10.5682001113892, 6.0, 1.0, 0.0, 0.0, 0.0 +Clc1ccc(cc1)N(=O)=O, 0.486785292625427, 0.697700023651123, , 9.0, 1.0, 6.0, 0.0, 1.67999994754791, 10.0, 2.77900004386902, 8.50139999389648, 14.0, 2.0, 6.0, 0.0, 0.0 +FC(=C(F)F)F, 1.64249861240387, 1.28159999847412, , 2.0, 0.0, 0.0, 0.0, 1.24000000953674, 5.0, 1.182000041008, 12.4054002761841, 6.0, 6.0, 0.0, 0.0, 2.0 +CC(Cl)C=O, 0.199005216360092, 0.446099996566772, , 1.0, 1.0, 0.0, 0.0, 1.57000005245209, 4.0, 0.864000022411346, 21.1310005187988, 10.0, 5.0, 0.0, 0.0, 3.0 +OO, 0.847504377365112, -0.92059999704361, , 2.0, 0.0, 0.0, 2.0, 1.24000000953674, 1.0, -1.0440000295639, 5.12919998168945, 4.0, 1.0, 0.0, 0.0, 0.0 +[Cl-].C[N+](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)C=C1)C, , , , 22.0, 4.0, 12.0, 0.0, 3.76999998092651, 30.0, 6.02899980545044, , 59.0, 3.0, 12.0, 1.0, 0.0 +Clc1cc(Cl)c(O)c(Cl)c1, 3.14211082458496, 1.77260005474091, , 7.0, 0.0, 6.0, 1.0, 1.67999994754791, 10.0, 2.12100005149841, 19.4113998413086, 13.0, 0.0, 6.0, 0.0, 0.0 +C=CC(O)c1ccc2OCOc2c1, 0.011214810423553, -0.105899997055531, , 8.0, 2.0, 6.0, 1.0, 2.23000001907349, 14.0, 1.53299999237061, 23.5818004608154, 23.0, 4.0, 6.0, 0.0, 3.0 +Nc1ccc(cc1)Sc1ccc(N)cc1, 0.826644659042358, -0.909200012683868, , 7.0, 2.0, 12.0, 2.0, 2.45000004768372, 16.0, 2.95499992370605, 16.237699508667, 27.0, 0.0, 12.0, 0.0, 0.0 +CCCCCCCCS(=O)C(C)Cc1ccc2OCOc2c1, 5.88402032852173, -2.42569994926453, , 8.0, 10.0, 6.0, 0.0, 3.0, 23.0, 4.74700021743774, 58.8797988891602, 50.0, 13.0, 6.0, 0.0, 8.0 +Cl.Cc1cc(N)c(C)cc1C, 1.38321125507355, 1.17610001564026, , 7.0, 0.0, 6.0, 1.0, 2.23000001907349, 10.0, 3.24699997901917, 20.7283992767334, 25.0, 0.0, 6.0, 0.0, 0.0 +Nc1ccc2oc3ccccc3c2c1, 0.817215979099274, -0.903999984264374, , 14.0, 0.0, 12.0, 1.0, 2.55999994277954, 16.0, 3.03299999237061, 5.84119987487793, 23.0, 0.0, 15.0, 0.0, 0.0 +Cc1c2ccc3ccccc3c2c(C)c2ccccc12, 1.64865601062775, 1.28400003910065, , 18.0, 0.0, 18.0, 0.0, 3.66000008583069, 23.0, 10.3360004425049, 11.0041999816895, 36.0, 0.0, 21.0, 1.0, 0.0 +CC=CCl, 1.44432318210602, 1.20179998874664, , 2.0, 0.0, 0.0, 0.0, 1.67999994754791, 3.0, 1.86199998855591, 20.6812992095947, 9.0, 4.0, 0.0, 0.0, 3.0 +O=NN(C)C, 0.0082446401938796, 0.0908000022172928, , 3.0, 1.0, 0.0, 0.0, 1.35000002384186, 4.0, -0.275000005960464, 20.050500869751, 11.0, 5.0, 0.0, 0.0, 0.0 +O=N(=O)c1ccc(C)c(N)c1, 0.023870250210166, -0.154499992728233, , 10.0, 1.0, 6.0, 1.0, 1.78999996185303, 11.0, 1.76499998569489, 12.6099996566772, 19.0, 3.0, 6.0, 0.0, 0.0 +Cl.Cl.Oc1cc(ccc1N)c1ccc(N)c(O)c1, 5.85833597183228, -2.4203999042511, , 16.0, 1.0, 12.0, 4.0, 2.11999988555908, 17.0, 2.65599989891052, 13.5733995437622, 32.0, 0.0, 12.0, 0.0, 0.0 +ClC(Cl)(Cl)Cl, 12.8493576049805, 3.58459997177124, , 0.0, 0.0, 0.0, 0.0, 1.12999999523163, 4.0, 2.86400008201599, 26.8490009307861, 5.0, 5.0, 0.0, 0.0, 0.0 +CCOC(=N)O, 0.675519585609436, 0.821900010108948, , 4.0, 2.0, 0.0, 2.0, 1.46000003814697, 5.0, 0.920000016689301, 19.8181991577148, 13.0, 6.0, 0.0, 0.0, 2.0 +Clc1cc(N)c(Cl)c(c1)C(=O)O, 0.248901203274727, 0.49889999628067, , 10.0, 1.0, 6.0, 2.0, 1.67999994754791, 12.0, 1.19500005245209, 22.6725997924805, 17.0, 2.0, 6.0, 0.0, 0.0 +Cl.Cc1ccc(N)cc1, 0.0116424104198813, -0.107900001108646, , 7.0, 0.0, 6.0, 1.0, 2.00999999046326, 8.0, 2.81200003623962, 9.72420024871826, 19.0, 0.0, 6.0, 0.0, 0.0 +O=C1c2ccccc2C(=O)c2c1ccc(C)c2N, 0.403860241174698, -0.635500013828278, , 17.0, 0.0, 12.0, 1.0, 2.77999997138977, 20.0, 2.73399996757507, 20.4162006378174, 29.0, 0.0, 12.0, 0.0, 0.0 +O=N(=O)c1ccc2nc[nH]c2c1, 0.00217155995778739, -0.0465999990701675, , 11.0, 1.0, 6.0, 2.0, 1.67999994754791, 13.0, 1.69200003147125, 2.88579988479614, 16.0, 3.0, 10.0, 0.0, 0.0 +OC(=NNc1ccc(cc1)C(=O)O)CC[C@H](N)C(=O)O, 4.58730745315552, -2.14179992675781, , 13.0, 7.0, 6.0, 5.0, 1.89999997615814, 20.0, -0.72299998998642, 41.2206993103027, 35.0, 11.0, 6.0, 0.0, 5.0 +Cl.COC(=O)C(C1CCCCN1)c1ccccc1, 2.12197494506836, -1.45669996738434, , 6.0, 4.0, 6.0, 1.0, 2.55999994277954, 18.0, 4.72700023651123, 35.7549018859863, 38.0, 5.0, 6.0, 0.0, 2.0 +Clc1ccc(Cl)cc1, 2.21592998504639, 1.48860001564026, , 6.0, 0.0, 6.0, 0.0, 1.89999997615814, 8.0, 2.98799991607666, 11.2312002182007, 12.0, 0.0, 6.0, 0.0, 0.0 +Cl.NNc1ccc(cc1)C(=O)O, 1.57678246498108, -1.25569999217987, , 11.0, 2.0, 6.0, 3.0, 1.67999994754791, 11.0, 1.29100000858307, 15.8034000396729, 21.0, 2.0, 6.0, 0.0, 0.0 +CCBr, 1.54132223129272, 1.24150002002716, , 0.0, 0.0, 0.0, 0.0, 1.57000005245209, 2.0, 1.73599994182587, 18.589599609375, 8.0, 3.0, 0.0, 0.0, 2.0 +NNc1scc(n1)c1ccc(cc1)N(=O)=O, 0.222689613699913, -0.47189998626709, , 16.0, 3.0, 11.0, 3.0, 1.67999994754791, 17.0, 2.20499992370605, 19.2633991241455, 24.0, 2.0, 11.0, 0.0, 0.0 +C=CC=C, 2.00222492218018, 1.41499996185303, , 4.0, 1.0, 0.0, 0.0, 1.89999997615814, 3.0, 1.9559999704361, 20.2943992614746, 10.0, 4.0, 0.0, 0.0, 4.0 +Cl.Nc1ccc(Cl)cc1, 3.13599994115066e-05, -0.00559999980032444, , 7.0, 0.0, 6.0, 1.0, 1.78999996185303, 8.0, 2.37400007247925, 9.83769989013672, 16.0, 0.0, 6.0, 0.0, 0.0 +Clc1cc2Oc3cc(Cl)c(Cl)c(Cl)c3Oc2c(Cl)c1Cl, 17.2856369018555, 4.15759992599487, , 14.0, 0.0, 12.0, 0.0, 1.89999997615814, 22.0, 4.35200023651123, 36.9318008422852, 22.0, 0.0, 12.0, 0.0, 0.0 +C=CCOC(=O)CC(C)C, 1.52695453166962, 1.23570001125336, , 3.0, 5.0, 0.0, 0.0, 2.11999988555908, 9.0, 2.18600010871887, 39.9681015014648, 24.0, 10.0, 0.0, 0.0, 4.0 +[OH-].[OH-].[OH-].[OH-].[Pb+2].[Pb+2].[Pb+2].[O-]C(=O)C.[O-]C(=O)C, , , , 3.0, 0.0, 0.0, 0.0, 0.689999997615814, 6.0, -2.99000000953674, , 25.0, 4.0, 0.0, 0.0, 0.0 +c1ccc(cc1)C1OC1, 0.0372104085981846, -0.192900002002716, , 6.0, 1.0, 6.0, 0.0, 2.23000001907349, 10.0, 2.75500011444092, 9.72920036315918, 17.0, 0.0, 6.0, 0.0, 0.0 +OC(O)C(Cl)(Cl)Cl, 0.809640049934387, 0.899800002574921, , 0.0, 1.0, 0.0, 2.0, 1.12999999523163, 6.0, 0.801999986171722, 29.2457008361816, 10.0, 7.0, 0.0, 0.0, 2.0 +ClC(Cl)(Cl)C(Cl)(Cl)Cl, 11.4000768661499, 3.37639999389648, , 0.0, 1.0, 0.0, 0.0, 1.01999998092651, 7.0, 3.88199996948242, 41.8779983520508, 8.0, 8.0, 0.0, 0.0, 2.0 +CC(=O)N(O)c1ccc2c(c1)Cc1ccccc21, 0.395640999078751, -0.629000008106232, , 16.0, 2.0, 12.0, 1.0, 2.77999997138977, 20.0, 4.67600011825562, 20.0314998626709, 31.0, 5.0, 12.0, 0.0, 2.0 +CCOc1ccccc1C(=N)O, 0.013689000159502, 0.116999998688698, , 10.0, 3.0, 6.0, 2.0, 2.11999988555908, 12.0, 2.62899994850159, 20.0860004425049, 23.0, 3.0, 6.0, 0.0, 2.0 +c1cccnc1, 0.0, 0.0, , 6.0, 0.0, 6.0, 0.0, 1.89999997615814, 6.0, 1.39999997615814, 0.0, 11.0, 0.0, 6.0, 0.0, 0.0 +CNN, 0.834664940834045, -0.913600027561188, , 2.0, 0.0, 0.0, 2.0, 1.35000002384186, 2.0, -0.790000021457672, 14.2807998657227, 9.0, 3.0, 0.0, 0.0, 0.0 +CCCc1cc(O)nc(S)n1, 0.00484415981918573, 0.0696000009775162, , 7.0, 2.0, 6.0, 1.0, 1.78999996185303, 11.0, 1.85300004482269, 24.5182991027832, 21.0, 3.0, 6.0, 0.0, 3.0 +BrC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CBr, 0.0585639998316765 0.0585639998316765, -0.241999998688698 -0.241999998688698, , 0.0 0.0, 5.0 5.0, 0.0 0.0, 4.0 4.0, 1.46000003814697 1.46000003814697, 11.0 11.0, -0.272000014781952 -0.272000014781952, 50.472599029541 50.472599029541, 24.0 24.0, 12.0 12.0, 0.0 0.0, 0.0 0.0, 6.0 6.0 +CCCCN(N=O)CCCC, 1.29960000514984, -1.13999998569489, , 3.0, 7.0, 0.0, 0.0, 2.00999999046326, 10.0, 2.42499995231628, 41.5252990722656, 29.0, 11.0, 0.0, 0.0, 4.0 +Cl.CNNCc1ccc(cc1)C(=O)NC(C)C, 1.71479022502899, -1.30949997901917, , 9.0, 6.0, 6.0, 3.0, 2.23000001907349, 16.0, 3.28099989891052, 39.6456985473633, 37.0, 6.0, 6.0, 0.0, 0.0 +O=C1CCc2ccccc2O1, 3.72100003005471e-05 3.72100003005471e-05, 0.00609999988228083 0.00609999988228083, , 9.0 9.0, 0.0 0.0, 6.0 6.0, 0.0 0.0, 2.23000001907349 2.23000001907349, 12.0 12.0, 2.45099997520447 2.45099997520447, 15.7062997817993 15.7062997817993, 19.0 19.0, 0.0 0.0, 6.0 6.0, 0.0 0.0, 0.0 0.0 +C=CC(=C)C, 3.46480989456177, 1.8614000082016, , 4.0, 1.0, 0.0, 0.0, 2.00999999046326, 4.0, 2.34800004959106, 24.5764007568359, 13.0, 5.0, 0.0, 0.0, 4.0 +OCCBr, 0.204032883048058, 0.451700001955032, , 0.0, 1.0, 0.0, 1.0, 1.46000003814697, 3.0, 0.603999972343445, 20.5881004333496, 9.0, 4.0, 0.0, 0.0, 2.0 +Brc1cc(Br)c(Br)cc1c1cc(Br)c(Br)cc1Br, 28.4387550354004, 5.33279991149902, , 12.0, 1.0, 12.0, 0.0, 2.11999988555908, 19.0, 7.36399984359741, 51.5946006774902, 22.0, 0.0, 12.0, 1.0, 0.0 +C=CCN(N)CC=C, 0.732564806938171, 0.85589998960495, , 2.0, 4.0, 0.0, 1.0, 1.89999997615814, 7.0, -0.155000001192093, 37.9009017944336, 20.0, 8.0, 0.0, 0.0, 3.0 +CC[C@H](C)C(=O)OC1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12, 0.00984064023941755, -0.099200002849102, , 4.0, 7.0, 0.0, 1.0, 3.54999995231628, 31.0, 4.57399988174438, 105.645500183105, 65.0, 7.0, 0.0, 0.0, 4.0 +N#[N+]c1ccccc1.[O-]S(=O)(=O)O, 7.72562026977539, -2.77950000762939, , 8.0, 0.0, 6.0, 1.0, 1.35000002384186, 12.0, 0.75, 10.9194002151489, 19.0, 5.0, 6.0, 0.0, 0.0 +S=P(N1CC1)(N1CC1)N1CC1, 0.579273223876953, -0.761099994182587, , 5.0, 3.0, 0.0, 0.0, 1.57000005245209, 13.0, 0.759999990463257, 50.7221984863281, 23.0, 2.0, 0.0, 0.0, 0.0 +Brc1cc(Br)c(N)c2C(=O)c3ccccc3C(=O)c12, 0.250100016593933, 0.500100016593933, , 17.0, 0.0, 12.0, 1.0, 2.45000004768372, 21.0, 3.49000000953674, 32.1123008728027, 26.0, 0.0, 12.0, 0.0, 0.0 +S=[SeH], 0.767025649547577, 0.875800013542175, , 1.0, 0.0, 0.0, 0.0, 1.24000000953674, 1.0, -0.148000001907349, 9.43379974365234, 2.0, 1.0, 0.0, 0.0, 0.0 +ClCCN(CCCl)c1ccc(cc1)CC(=O)O[C@H]1CCC2(C)C(=CCC3[C@@H]2CCC2(C)[C@H](CC[C@@H]32)[C@H](C)CCCC(C)C)C1, 12.2990493774414, 3.50699996948242, , 7.0, 14.0, 6.0, 0.0, 5.19999980926514, 48.0, 14.4919996261597, 156.428894042969, 103.0, 8.0, 6.0, 2.0, 7.0 +COc1ccc(N)cc1N.OS(=O)(=O)O, 4.88144826889038, -2.20939993858337, , 9.0, 1.0, 6.0, 4.0, 1.35000002384186, 14.0, , 28.9571990966797, 27.0, 5.0, 6.0, , 0.0 +ClCC=O, 0.122570008039474, 0.350100010633469, , 1.0, 1.0, 0.0, 0.0, 1.46000003814697, 3.0, 0.570999979972839, 16.4715003967285, 7.0, 4.0, 0.0, 0.0, 2.0 +O=C1N(SC(Cl)(Cl)Cl)C(=O)C2CC=CCC12, 10.4619903564453, 3.23449993133545, , 5.0, 2.0, 0.0, 0.0, 1.67999994754791, 17.0, 2.26799988746643, 68.1818008422852, 24.0, 5.0, 0.0, 0.0, 0.0 +ClC1CC2C(C1Cl)C1(Cl)C(=C(Cl)C2(Cl)C1(Cl)Cl)Cl, 17.9996547698975, 4.24259996414185, , 2.0, 0.0, 0.0, 0.0, 1.67999994754791, 20.0, 4.35500001907349, 78.1775970458984, 24.0, 0.0, 0.0, 0.0, 0.0 +CC(CCCC(C)CCCC(C)C)CCCC1(C)CCc2c(O1)c(C)cc(O)c2C, 7.03045225143433, 2.65149998664856, , 8.0, 12.0, 6.0, 1.0, 4.32000017166138, 31.0, 10.826000213623, 99.3246002197266, 78.0, 16.0, 6.0, 2.0, 13.0 +O=C1c2cccc(O)c2C(=O)c2c(O)cccc12, 2.09728312492371, -1.4481999874115, , 18.0, 0.0, 12.0, 2.0, 2.55999994277954, 20.0, 1.30400002002716, 15.8212003707886, 26.0, 0.0, 12.0, 0.0, 0.0 +CC(C)(C)O, 0.328672885894775, 0.573300004005432, , 0.0, 0.0, 0.0, 1.0, 1.78999996185303, 4.0, 0.800999999046326, 22.0650997161865, 15.0, 5.0, 0.0, 0.0, 3.0 +CN(C)c1ccc(cc1)Cc1ccc(cc1)N(C)C, 0.795307219028473, 0.891799986362457, , 7.0, 4.0, 12.0, 0.0, 3.10999989509583, 20.0, 4.94899988174438, 33.1837997436523, 41.0, 3.0, 12.0, 0.0, 0.0 +CCn1nc(C)c2N=C(O)CN=C(c3ccccc3)c12, 0.173388957977295, 0.416399985551834, , 8.0, 2.0, 6.0, 2.0, 2.55999994277954, 22.0, 2.91000008583069, 38.2625007629395, 36.0, 2.0, 11.0, 0.0, 2.0 +ClC12C3(Cl)C(Cl)(Cl)C4(Cl)C2(Cl)C2(Cl)C4(Cl)C3(Cl)C1(Cl)C2(Cl)Cl, 34.2224998474121, 5.84999990463257, , 0.0, 0.0, 0.0, 0.0, 1.24000000953674, 26.0, 6.35799980163574, 92.3588027954102, 22.0, 0.0, 0.0, 1.0, 0.0 +CCC1(C(=NC(=O)N=C1O)O)c1ccccc1, 1.26247692108154, -1.12360000610352, , 8.0, 2.0, 6.0, 2.0, 2.23000001907349, 18.0, 3.76099991798401, 34.4664001464844, 29.0, 2.0, 6.0, 0.0, 2.0 +CC(C)CC(=O)O[C@H]1CC2(COC(=O)C)[C@@H](C=C1C)O[C@@H]1[C@H](O)[C@@H](OC(=O)C)[C@@]2(C)[C@@]21CO2, 0.00240099988877773, -0.0489999987185001, , 3.0, 9.0, 0.0, 1.0, 3.10999989509583, 36.0, 1.69200003147125, 113.26969909668, 67.0, 7.0, 0.0, 0.0, 4.0 +OC(=N)CCCCn1ccc(=NC(=N)NCC(F)(F)F)[nH]1, 0.273424416780472, -0.522899985313416, , 7.0, 9.0, 0.0, 5.0, 1.57000005245209, 21.0, 1.34500002861023, 64.0654983520508, 40.0, 9.0, 0.0, 0.0, 5.0 +CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1, 1.01002502441406, 1.00499999523163, , 6.0, 5.0, 12.0, 1.0, 2.67000007629395, 22.0, 4.15899991989136, 32.3810005187988, 35.0, 7.0, 12.0, 0.0, 2.0 +C1CCc2c(C1)ccc1cc3c(ccc4ccccc34)cc21, 0.0, 0.0, , 22.0, 0.0, 22.0, 0.0, 3.88000011444092, 26.0, 11.5659999847412, 0.0, 36.0, 0.0, 26.0, 1.0, 0.0 +CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC, 6.2480001449585, -2.49959993362427, , 5.0, 21.0, 0.0, 0.0, 3.54999995231628, 28.0, 9.37199974060059, 108.505699157715, 80.0, 29.0, 0.0, 2.0, 7.0 +OC(=O)C(Cl)(Cl)Cl, 2.09786248207092, 1.44840002059937, , 3.0, 1.0, 0.0, 1.0, 1.12999999523163, 6.0, 1.02999997138977, 28.1583003997803, 8.0, 7.0, 0.0, 0.0, 2.0 +Clc1cc(Cl)c(N)c(Cl)c1, 2.19928908348083, 1.48300004005432, , 7.0, 0.0, 6.0, 1.0, 1.67999994754791, 10.0, 2.05399990081787, 21.0688991546631, 14.0, 0.0, 6.0, 0.0, 0.0 +COS(=O)(=O)C, 0.0354192405939102, -0.188199996948242, , 4.0, 1.0, 0.0, 0.0, 1.24000000953674, 5.0, -0.869000017642975, 21.3852005004883, 12.0, 6.0, 0.0, 0.0, 0.0 +COP(=O)(OC)OC, 0.0433472394943237, 0.208199992775917, , 5.0, 3.0, 0.0, 0.0, 1.24000000953674, 7.0, -0.689999997615814, 28.0988006591797, 17.0, 8.0, 0.0, 0.0, 0.0 +Cl.Cl.CCCCNNCCCC, 3.48568892478943, -1.86699998378754, , 2.0, 7.0, 0.0, 2.0, 1.89999997615814, 9.0, 4.30800008773804, 39.4682006835938, 34.0, 10.0, 0.0, 0.0, 4.0 +Oc1ccc(O)cc1, 0.847504377365112, -0.92059999704361, , 8.0, 0.0, 6.0, 2.0, 1.89999997615814, 8.0, 0.870000004768372, 5.12919998168945, 14.0, 0.0, 6.0, 0.0, 0.0 +Clc1ccc(cc1)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl, 9.87530612945557, 3.14249992370605, , 6.0, 3.0, 12.0, 0.0, 2.45000004768372, 20.0, 7.01999998092651, 35.7430992126465, 28.0, 5.0, 12.0, 1.0, 2.0 +O=Cc1ccco1, 0.120062246918678, -0.346500009298325, , 7.0, 1.0, 5.0, 0.0, 1.78999996185303, 7.0, 1.057000041008, 7.91300010681152, 11.0, 2.0, 5.0, 0.0, 0.0 +Oc1ccnc(O)n1, 0.847504377365112, -0.92059999704361, , 8.0, 0.0, 6.0, 2.0, 1.46000003814697, 8.0, -0.462000012397766, 5.12919998168945, 12.0, 0.0, 6.0, 0.0, 0.0 +Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C, 10.851095199585, 3.29410004615784, , 7.0, 2.0, 6.0, 1.0, 3.0, 16.0, 5.95699977874756, 46.3203010559082, 40.0, 3.0, 6.0, 1.0, 0.0 +Oc1ccccc1O, 0.847504377365112, -0.92059999704361, , 8.0, 0.0, 6.0, 2.0, 1.89999997615814, 8.0, 1.29900002479553, 5.12919998168945, 14.0, 0.0, 6.0, 0.0, 0.0 +Cl.Cl.Nc1ccc(cc1)c1ccc(N)cc1, 2.24940013885498, -1.49979996681213, , 14.0, 1.0, 12.0, 2.0, 2.33999991416931, 15.0, 4.14599990844727, 8.44419956207275, 30.0, 0.0, 12.0, 0.0, 0.0 +CCCc1ccc2OCOc2c1, 0.227529004216194, -0.476999998092651, , 8.0, 2.0, 6.0, 0.0, 2.33999991416931, 13.0, 3.2960000038147, 21.1478004455566, 24.0, 3.0, 6.0, 0.0, 3.0 +Oc1ccc(cc1)N=C(C)O, 0.28302401304245, -0.532000005245209, , 10.0, 1.0, 6.0, 2.0, 2.00999999046326, 11.0, 1.66600000858307, 16.4654006958008, 20.0, 4.0, 6.0, 0.0, 0.0 +Oc1ccnc(S)n1, 0.00257048988714814, 0.0507000014185905, , 7.0, 0.0, 6.0, 1.0, 1.46000003814697, 8.0, 0.428999990224838, 11.256199836731, 12.0, 0.0, 6.0, 0.0, 0.0 +CCCCC(CC)CO, 1.58911240100861, -1.26059997081757, , 0.0, 5.0, 0.0, 1.0, 2.23000001907349, 8.0, 2.85500001907349, 35.0635986328125, 27.0, 9.0, 0.0, 0.0, 7.0 +N=c1[nH]c(N)c2nc(c3ccccc3)c(=N)nc2[nH]1, 4.24154043197632, -2.05949997901917, , 6.0, 1.0, 6.0, 7.0, 2.00999999046326, 21.0, 1.93400001525879, 40.4961013793945, 36.0, 0.0, 6.0, 1.0, 0.0 +Nc1cccc2c(N)cccc12, 2.24940013885498, -1.49979996681213, , 12.0, 0.0, 10.0, 2.0, 2.33999991416931, 13.0, 1.76800000667572, 8.44419956207275, 22.0, 0.0, 11.0, 0.0, 0.0 +OC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc1O, 2.67845964431763, -1.63660001754761, , 28.0, 6.0, 18.0, 3.0, 2.33999991416931, 30.0, 4.29099988937378, 20.925500869751, 42.0, 4.0, 18.0, 0.0, 0.0 +CCCCOCCO, 1.21947848796844, -1.10430002212524, , 0.0, 5.0, 0.0, 1.0, 1.89999997615814, 7.0, 0.66100001335144, 30.042200088501, 22.0, 8.0, 0.0, 0.0, 4.0 +CCS(=O)(=O)c1ccc(c2ccccc12)S(=O)(=O)N, 1.01808094978333, -1.00899994373322, , 17.0, 3.0, 10.0, 1.0, 2.00999999046326, 20.0, 1.83800005912781, 29.7737007141113, 32.0, 5.0, 11.0, 0.0, 2.0 +OCc1ccco1, 0.363367825746536, -0.602800011634827, , 5.0, 1.0, 5.0, 1.0, 1.78999996185303, 7.0, 0.382999986410141, 8.89589977264404, 13.0, 2.0, 5.0, 0.0, 0.0 +O=CN(C)/N=C/CC(C)C, 0.000778410001657903, -0.0278999991714954, , 5.0, 4.0, 0.0, 0.0, 1.89999997615814, 9.0, 1.88100004196167, 40.8586006164551, 24.0, 10.0, 0.0, 0.0, 4.0 +O=C(OC/C=C/c1ccccc1)c1ccccc1N, 0.130754560232162, -0.361600011587143, , 10.0, 5.0, 12.0, 1.0, 2.89000010490417, 20.0, 6.27099990844727, 25.5445995330811, 34.0, 6.0, 12.0, 1.0, 3.0 +OC(=O)CN(CC(=O)O)CC(=O)O, 1.72029459476471, -1.31159996986389, , 3.0, 6.0, 0.0, 3.0, 1.35000002384186, 12.0, -1.79100000858307, 38.2419013977051, 22.0, 13.0, 0.0, 0.0, 2.0 +C=CCc1ccc(OC)cc1, 0.954333603382111, 0.976899981498718, , 7.0, 3.0, 6.0, 0.0, 2.45000004768372, 11.0, 3.65799999237061, 22.2175998687744, 23.0, 3.0, 6.0, 0.0, 3.0 +CC(=O)O[C@@]1(CC[C@H]2C3C=C(Cl)C4=CC(=O)C5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C)C(=O)C, 1.61874723434448, 1.27230000495911, , 6.0, 3.0, 0.0, 0.0, 3.54999995231628, 33.0, 3.28200006484985, 111.438301086426, 58.0, 4.0, 0.0, 0.0, 2.0 +Cl.Cl.Nc1ccc(O)c(N)c1, 3.84199190139771, -1.96010005474091, , 9.0, 0.0, 6.0, 3.0, 1.57000005245209, 9.0, 1.22599995136261, 11.0087995529175, 21.0, 0.0, 6.0, 0.0, 0.0 +ClC(=C)Cl, 2.84934401512146, 1.68799996376038, , 2.0, 0.0, 0.0, 0.0, 1.46000003814697, 3.0, 1.93299996852875, 20.460599899292, 6.0, 4.0, 0.0, 0.0, 0.0 +OCC1N=C(O)C(CC)N=C(O)C2C(Cl)C(Cl)CN2C(=O)C(CO)N=C(O)CC(N=C1O)c1ccccc1, 2.10830402374268, -1.45200002193451, , 6.0, 4.0, 6.0, 6.0, 2.55999994277954, 40.0, 1.83000004291534, 108.595100402832, 69.0, 2.0, 6.0, 2.0, 0.0 +ClCCOS(=O)OC(C)COc1ccc(cc1)C(C)(C)C, 2.97804045677185, 1.7257000207901, , 7.0, 9.0, 6.0, 0.0, 2.45000004768372, 21.0, 3.91400003433228, 61.6603012084961, 44.0, 11.0, 6.0, 0.0, 3.0 +CCc1nccc(c1)C(=N)S, 0.0954810008406639, 0.308999985456467, , 8.0, 2.0, 6.0, 1.0, 2.00999999046326, 11.0, 2.31500005722046, 23.7005004882812, 21.0, 2.0, 6.0, 0.0, 2.0 +OCC1OC([C@H](O)[C@@H]1O)n1cnc2c(ncnc12)N(C)N=O, 2.37375640869141, -1.54069995880127, , 11.0, 4.0, 6.0, 4.0, 1.46000003814697, 24.0, -1.51800000667572, 44.6481018066406, 36.0, 4.0, 10.0, 0.0, 0.0 +ClC=C(OP(=O)(OC)OC)c1cc(Cl)c(Cl)cc1Cl, 7.0453085899353, 2.65429997444153, , 13.0, 5.0, 6.0, 0.0, 1.57000005245209, 19.0, 3.46000003814697, 53.5253982543945, 28.0, 10.0, 6.0, 0.0, 2.0 +Nc1ccc(Cl)c(N)c1, 0.570780277252197, -0.755500018596649, , 8.0, 0.0, 6.0, 2.0, 1.78999996185303, 9.0, 0.832000017166138, 14.0598001480103, 16.0, 0.0, 6.0, 0.0, 0.0 +Cc1ccc(/N=N/c2c(O)ccc3ccccc23)c(c1)N(=O)=O, 0.0182520095258951, 0.13510000705719, , 22.0, 3.0, 16.0, 1.0, 2.67000007629395, 25.0, 6.59000015258789, 10.9525003433228, 36.0, 2.0, 17.0, 1.0, 0.0 +O1CCOCC1, 0.0685392394661903, -0.261799991130829, , 0.0, 0.0, 0.0, 0.0, 1.67999994754791, 6.0, -0.379999995231628, 22.0869998931885, 14.0, 0.0, 0.0, 0.0, 0.0 +O=N(=O)c1ccccc1, 0.00217155995778739, -0.0465999990701675, , 9.0, 1.0, 6.0, 0.0, 1.78999996185303, 9.0, 2.89400005340576, 2.88579988479614, 14.0, 3.0, 6.0, 0.0, 0.0 +OC(=N)OCC(COC(=N)O)c1ccccc1, 0.42968025803566, 0.655499994754791, , 6.0, 7.0, 6.0, 4.0, 2.00999999046326, 17.0, 4.34600019454956, 31.8826007843018, 31.0, 11.0, 6.0, 0.0, 3.0 +OCC(CO)(CBr)CBr, 0.284728974103928, 0.533599972724915, , 0.0, 4.0, 0.0, 2.0, 1.57000005245209, 8.0, 1.20200002193451, 43.7966995239258, 19.0, 9.0, 0.0, 0.0, 3.0 +SC1=NCCN1, 0.123763240873814, 0.351799994707108, , 3.0, 0.0, 0.0, 1.0, 1.46000003814697, 6.0, 0.122000001370907, 26.6289005279541, 12.0, 0.0, 0.0, 0.0, 0.0 +Cl.Cc1ccc(N)c(C)c1, 0.285262823104858, 0.534099996089935, , 7.0, 0.0, 6.0, 1.0, 2.11999988555908, 9.0, 2.92400002479553, 15.226300239563, 22.0, 0.0, 6.0, 0.0, 0.0 +OC(=N)C(=Cc1ccc(o1)N(=O)=O)c1ccco1, 0.0269616395235062, -0.164199993014336, , 18.0, 4.0, 10.0, 2.0, 1.89999997615814, 19.0, 2.62199997901917, 23.6989002227783, 26.0, 5.0, 10.0, 0.0, 3.0 +COc1ccc(O)c(c1)C(C)(C)C, 1.09014475345612, 1.04410004615784, , 8.0, 2.0, 6.0, 1.0, 2.45000004768372, 13.0, 3.18400001525879, 29.0072002410889, 29.0, 3.0, 6.0, 0.0, 0.0 +ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl, 5.46671152114868, 2.33809995651245, , 2.0, 0.0, 0.0, 0.0, 2.00999999046326, 23.0, 3.00500011444092, 76.1249008178711, 27.0, 0.0, 0.0, 0.0, 0.0 +Clc1ccc(cc1)C(O)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl, 5.91267871856689, 2.43160009384155, , 6.0, 3.0, 12.0, 1.0, 2.33999991416931, 21.0, 6.1100001335144, 37.0377998352051, 29.0, 6.0, 12.0, 1.0, 2.0 +ClC/C=C/Cl, 2.30493116378784, 1.51820003986359, , 2.0, 1.0, 0.0, 0.0, 1.57000005245209, 4.0, 2.09899997711182, 25.2765998840332, 9.0, 5.0, 0.0, 0.0, 3.0 +CCCCN(N)C=O, 3.28443121910095, -1.81229996681213, , 4.0, 4.0, 0.0, 1.0, 1.67999994754791, 7.0, -0.280000001192093, 30.5121002197266, 20.0, 8.0, 0.0, 0.0, 4.0 +CCC1(C(=NCN=C1O)O)c1ccccc1, 1.57904350757599, -1.25660002231598, , 6.0, 2.0, 6.0, 2.0, 2.33999991416931, 17.0, 3.51799988746643, 32.5567016601562, 30.0, 2.0, 6.0, 0.0, 2.0 +CCC(=C(CC)c1ccc(O)cc1)c1ccc(O)cc1, 0.0529920384287834, -0.230199992656708, , 16.0, 4.0, 12.0, 2.0, 3.22000002861023, 21.0, 5.66200017929077, 33.7085990905762, 40.0, 6.0, 12.0, 1.0, 6.0 +C=CC(=C)Cl, 3.18158578872681, 1.78369998931885, , 4.0, 1.0, 0.0, 0.0, 1.78999996185303, 4.0, 1.68900001049042, 25.0105991363525, 10.0, 5.0, 0.0, 0.0, 4.0 +CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC, 3.17837572097778, -1.78279995918274, , 12.0, 16.0, 6.0, 0.0, 3.66000008583069, 28.0, 9.04199981689453, 77.5813980102539, 66.0, 11.0, 6.0, 2.0, 7.0 +CCc1ccccc1, 0.0941876098513603, 0.30689999461174, , 6.0, 1.0, 6.0, 0.0, 2.33999991416931, 8.0, 4.9539999961853, 10.3505001068115, 18.0, 2.0, 6.0, 0.0, 2.0 +OC(=N)NNc1ccccc1, 0.244926005601883, -0.494899988174438, , 11.0, 3.0, 6.0, 4.0, 1.78999996185303, 11.0, 3.25300002098083, 14.2775001525879, 20.0, 5.0, 6.0, 0.0, 0.0 +CC(=C)CCl, 3.64733600616455, 1.90980005264282, , 2.0, 1.0, 0.0, 0.0, 1.78999996185303, 4.0, 1.24100005626678, 24.7569999694824, 12.0, 5.0, 0.0, 0.0, 3.0 +Clc1c(Cl)c(N(=O)=O)c(Cl)c(Cl)c1Cl, 13.5048904418945, 3.67490005493164, , 9.0, 1.0, 6.0, 0.0, 1.24000000953674, 14.0, 3.16300010681152, 30.9638004302979, 14.0, 2.0, 6.0, 0.0, 0.0 +Nc1ccc(cc1)Oc1ccc(N)c(N)c1, 5.77825450897217, -2.40380001068115, , 16.0, 2.0, 12.0, 3.0, 2.33999991416931, 17.0, 1.59399998188019, 14.285400390625, 29.0, 0.0, 12.0, 0.0, 0.0 +C#CC(C)(C)N=C(O)c1cc(Cl)cc(Cl)c1, 7.65075588226318, 2.76600003242493, , 9.0, 2.0, 6.0, 1.0, 2.33999991416931, 16.0, 3.50300002098083, 41.2397994995117, 27.0, 8.0, 6.0, 0.0, 4.0 +CC(=Nc1ccc2c(c1)Cc1ccccc21)O, 0.147840246558189, 0.384499996900558, , 15.0, 1.0, 12.0, 1.0, 2.89000010490417, 19.0, 5.80700016021729, 18.5018005371094, 30.0, 4.0, 12.0, 1.0, 2.0 +CN(C)CCOC(C)(c1ccccc1)c1ccccn1.OC(=O)CCC(=O)O, 0.0283922497183084, -0.168500006198883, , 6.0, 9.0, 12.0, 2.0, 3.0, 28.0, 3.78900003433228, 56.907398223877, 56.0, 8.0, 12.0, 0.0, 4.0 +OCC1COC(O1)C(C)I, 0.57380622625351, 0.757499992847443, , 0.0, 2.0, 0.0, 1.0, 1.67999994754791, 10.0, 0.722000002861023, 45.0453987121582, 21.0, 2.0, 0.0, 0.0, 0.0 +OC(=O)c1cc(c(Cl)cc1NCc1ccco1)S(=O)(=O)N, 0.989826023578644, -0.994899988174438, , 14.0, 5.0, 11.0, 3.0, 1.78999996185303, 22.0, 0.88400000333786, 33.6077995300293, 32.0, 3.0, 11.0, 0.0, 0.0 +OCC1OC([C@H](O)[C@@H]1O)n1cnc(=N)nc1O, 3.01057195663452, -1.73510003089905, , 4.0, 2.0, 0.0, 7.0, 1.35000002384186, 18.0, -1.72200000286102, 51.6804008483887, 33.0, 2.0, 0.0, 1.0, 0.0 +N=c1[nH]c2c3cccnc3ccc2n1C, 0.134835839271545, -0.36719998717308, , 14.0, 0.0, 10.0, 2.0, 2.23000001907349, 17.0, 2.85199999809265, 16.8964004516602, 25.0, 0.0, 11.0, 0.0, 0.0 +[Na+].[Na+].[Na+].[Na+].[Cu+2].[Cu+2].[O-]c1cc(ccc1/N=N\c1c([O-])c2c(N)cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-])c1ccc(/N=N\c2c([O-])c3c(N)cc(cc3cc2S(=O)(=O)[O-])S(=O)(=O)[O-])c([O-])c1, , , , 58.0, 9.0, 32.0, 2.0, 1.46000003814697, 63.0, -0.448000013828278, , 80.0, 3.0, 34.0, 1.0, 0.0 +Cc1ncc[nH]1, 0.00263168988749385, 0.0513000003993511, , 0.0, 0.0, 0.0, 2.0, 1.67999994754791, 6.0, 0.535000026226044, 5.89870023727417, 11.0, 0.0, 5.0, 0.0, 0.0 +[K+].O=N(=O)c1ccc(/C=C/c2ccc3c(n2)n(C)cc(C(=O)[O-])c3=O)o1, , , , 19.0, 4.0, 11.0, 0.0, 2.11999988555908, 27.0, 1.25999999046326, , 38.0, 3.0, 11.0, 0.0, 2.0 +ClCCOCCCl, 1.90688478946686, 1.38090002536774, , 0.0, 4.0, 0.0, 0.0, 1.57000005245209, 6.0, 1.54999995231628, 31.6991004943848, 15.0, 7.0, 0.0, 0.0, 2.0 +Cl.Cl.Nc1c(F)c(N)c(F)c(F)c1F, 0.175560995936394, 0.418999999761581, , 8.0, 0.0, 6.0, 2.0, 1.24000000953674, 12.0, 1.59599995613098, 11.9342002868652, 20.0, 0.0, 6.0, 0.0, 0.0 +Cl.Cc1ccc(C)c(N)c1, 0.285262823104858, 0.534099996089935, , 7.0, 0.0, 6.0, 1.0, 2.11999988555908, 9.0, 2.92400002479553, 15.226300239563, 22.0, 0.0, 6.0, 0.0, 0.0 +Cl.Cc1cc(C)c(N)c(C)c1, 1.38321125507355, 1.17610001564026, , 7.0, 0.0, 6.0, 1.0, 2.23000001907349, 10.0, 3.03600001335144, 20.7283992767334, 25.0, 0.0, 6.0, 0.0, 0.0 +COc1sc(=O)n(CSP(=S)(OC)OC)n1, 5.2399787902832, 2.28909993171692, , 4.0, 6.0, 0.0, 1.0, 1.01999998092651, 16.0, 1.46399998664856, 70.3099975585938, 29.0, 8.0, 0.0, 0.0, 0.0
\ No newline at end of file diff --git a/5x_cv/MOU_electronic_cpsa.csv b/5x_cv/MOU_electronic_cpsa.csv new file mode 100644 index 0000000..e5725e4 --- /dev/null +++ b/5x_cv/MOU_electronic_cpsa.csv @@ -0,0 +1,423 @@ +SMILES,FNSA-3,FPSA-1,PNSA-2,PPSA-2,WNSA-1,DPSA-1,PNSA-3,PPSA-3,WNSA-2,FPSA-2,DPSA-2,bpol,RNCG,WNSA-3,FPSA-3,DPSA-3,RPSA,TPSA,RNCS,apol,RPCG,WPSA-1,RPCS,WPSA-2,RHSA,THSA,WPSA-3,nHBAcc,FNSA-1,nHBDon,FNSA-2,PNSA-1,PPSA-1 +ClCc1ccccc1, -0.0520450882613659, 0.487956374883652, -90.0586013793945, 85.8221130371094, 64.6139297485352, -8.55652046203613, -18.4879741668701, 10.5229139328003, -31.991512298584, 0.241595938801765, 175.880706787109, 8.07244873046875, 0.339970588684082, -6.56748247146606, 0.0296228229999542, 29.0108890533447, 0.0, 0.0, 23.7761974334717, 19.1675510406494, 0.149595350027084, 61.5743980407715, 0.45163893699646, 30.4865856170654, 1.0, 355.229949951172, 3.7380542755127, 0.0, 0.512043654918671, 0.0, -0.253521978855133, 181.89323425293, 173.336715698242 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, , , , , , , , , , 37.7417945861816, , , , , , , , 61.840202331543, , , , , , , , 7.0, , 2.0, , , +OCC1COC(O1)C(C)I, -0.0742338895797729, 0.611438035964966, -184.474853515625, 290.288208007812, 59.8940277099609, 87.5034484863281, -29.1449851989746, 17.8888244628906, -72.4267196655273, 0.739380061626434, 474.763031005859, 19.4472770690918, 0.324988603591919, -11.4426202774048, 0.0455638207495213, 47.0338096618652, 0.235403701663017, 92.4219055175781, 11.9578561782837, 25.6507225036621, 0.173536017537117, 94.248779296875, 5.80836486816406, 113.970123291016, 0.764596283435822, 300.188354492188, 7.02333545684814, 3.0, 0.388561934232712, 1.0, -0.469867646694183, 152.553405761719, 240.056854248047 +OC(=O)c1cc(c(Cl)cc1NCc1ccco1)S(=O)(=O)N, , , , , , , , , , , , 21.7952766418457, , , , , , , , 39.7447242736816, , , , , , , , 6.0, , 3.0, , , +OCC1OC([C@H](O)[C@@H]1O)n1cnc(=N)nc1O, -0.110110074281693, 0.674655318260193, -445.692657470703, 924.216430664062, 74.6728286743164, 167.348266601562, 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, 1.0, , 1.0, , , +Cl.Cc1cc(C)c(N)c(C)c1, , , , , , , , , , , , 15.0648975372314, , , , , , , , 28.4551029205322, , , , , , , , 1.0, , 1.0, , , +COc1sc(=O)n(CSP(=S)(OC)OC)n1, -0.0592856518924236, 0.68338280916214, -295.298461914062, 637.368713378906, 93.6108474731445, 199.427230834961, -32.2363204956055, 20.8795051574707, -160.567260742188, 1.17218160629272, 932.667175292969, 30.8576908111572, 0.206955119967461, -17.5283603668213, 0.0383993946015835, 53.1158256530762, 0.200754940509796, 109.159637451172, 4.09032964706421, 36.96630859375, 0.162674844264984, 202.048538208008, 1.18688976764679, 346.566497802734, 0.799245059490204, 434.586059570312, 11.353141784668, 6.0, 0.31661719083786, 1.0, -0.543081879615784, 172.159240722656, 371.586456298828
\ No newline at end of file diff --git a/5x_cv/RAT_constitutional.csv b/5x_cv/RAT_constitutional.csv new file mode 100644 index 0000000..c5784b5 --- /dev/null +++ b/5x_cv/RAT_constitutional.csv @@ -0,0 +1,559 @@ +SMILES,AMR,nAtomP,LipinskiFailures,ALogp2,nAtom,nAtomLAC,LipinksiFailures,nAromBond,nHBDon,naAromAtom,nB,ALogP,nAtomLC,nRotB,XLogP,MLogP +OC=Nc1scc(n1)c1ccc(o1)N(=O)=O, 22.1271991729736, 16.0, 0.0, 0.0573123581707478, 21.0, 0.0, , 10.0, 1.0, 10.0, 17.0, 0.239399999380112, 3.0, 3.0, 1.51699995994568, 1.46000003814697 +Cl.CN(C)c1ccc(cc1)C(=N)c1ccc(cc1)N(C)C, 35.1859016418457, 16.0, 0.0, 0.108900003135204, 43.0, 0.0, , 12.0, 1.0, 12.0, 21.0, 0.330000013113022, 3.0, 4.0, 4.52699995040894, 2.89000010490417 +COCCl, 17.6518993377686, 0.0, 0.0, 0.237558767199516, 9.0, 0.0, , 0.0, 0.0, 0.0, 3.0, 0.487399995326996, 4.0, 1.0, 0.426999986171722, 1.46000003814697 +CC=C1C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3(=O)CCC(OC1=O)[C@@H]23, 86.7670974731445, 5.0, 0.0, 0.766325175762177, 51.0, 2.0, , 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20.6555995941162, 0.0, 0.0, 2.28553915023804, 8.0, 2.0, , 0.0, 0.0, 0.0, 3.0, 1.51180005073547, 4.0, 1.0, 1.74000000953674, 1.46000003814697 +ClCC(Br)CBr, 35.636100769043, 0.0, 0.0, 6.2235279083252, 11.0, 3.0, , 0.0, 0.0, 0.0, 5.0, 2.49469995498657, 6.0, 2.0, 3.0550000667572, 1.46000003814697 +OC(=N)N/N=C\c1ccc(o1)N(=O)=O, 23.0333995819092, 14.0, 0.0, 0.0957283601164818, 20.0, 0.0, , 5.0, 3.0, 5.0, 14.0, -0.309399992227554, 6.0, 4.0, 2.30399990081787, 1.24000000953674 +OC1=NC(=O)CN(C1)CC(C)N1CC(=NC(=O)C1)O, 64.4886016845703, 5.0, 0.0, 6.1053466796875, 35.0, 3.0, , 0.0, 2.0, 0.0, 20.0, -2.47090005874634, 3.0, 3.0, -1.29999995231628, 1.78999996185303 +COc1ccc(cc1N)N(=O)=O, 14.4237003326416, 11.0, 0.0, 0.719612896442413, 20.0, 0.0, , 6.0, 1.0, 6.0, 12.0, -0.848299980163574, 2.0, 2.0, 1.20899999141693, 1.67999994754791 +OC1=NN=C(CC1)c1ccc2N=C(O)C(C)(C)c2c1, 46.2789993286133, 14.0, 0.0, 0.511224985122681, 34.0, 0.0, , 6.0, 2.0, 6.0, 21.0, 0.714999973773956, 0.0, 1.0, 2.60400009155273, 2.45000004768372 +BrC(Br)Br, 29.7896995544434, 0.0, 0.0, 4.96665811538696, 5.0, 0.0, , 0.0, 0.0, 0.0, 3.0, 2.228600025177, 4.0, 0.0, 3.08800005912781, 1.24000000953674 +COP(=O)(C)OC, 26.142599105835, 4.0, 0.0, 0.0145443603396416, 16.0, 0.0, , 0.0, 0.0, 0.0, 6.0, -0.120600000023842, 7.0, 2.0, -0.214000001549721, 1.35000002384186 +ClCCNP1(=O)OCCCN1CCCl, 55.7243003845215, 5.0, 0.0, 0.0070728100836277, 29.0, 2.0, , 0.0, 1.0, 0.0, 14.0, 0.0841000005602837, 4.0, 5.0, 0.834999978542328, 1.46000003814697 +ClCCOP(=O)(OCCCl)OCCCl, 56.1287002563477, 5.0, 0.0, 4.85673427581787, 26.0, 2.0, , 0.0, 0.0, 0.0, 13.0, 2.20379996299744, 14.0, 9.0, 1.60500001907349, 1.24000000953674 +[I-].[K+], , 0.0, 0.0, , 2.0, 0.0, , 0.0, 0.0, 0.0, 0.0, , 0.0, 0.0, 1.04999995231628, 1.24000000953674 +CC(=NO)CC, 24.7532005310059, 3.0, 0.0, 0.0158508103340864, 15.0, 4.0, , 0.0, 1.0, 0.0, 5.0, -0.125900000333786, 6.0, 1.0, 0.680999994277954, 1.67999994754791 +O=N(=O)c1ccc2c(Cc3ccccc23)c1, 7.48680019378662, 15.0, 1.0, 0.16777215898037, 25.0, 0.0, , 12.0, 0.0, 12.0, 18.0, 0.409599989652634, 3.0, 1.0, 5.86100006103516, 2.55999994277954 +COc1ccc(C)cc1N, 17.0400009155273, 8.0, 0.0, 0.0255040898919106, 21.0, 0.0, , 6.0, 1.0, 6.0, 10.0, -0.159700006246567, 2.0, 1.0, 1.64499998092651, 2.11999988555908 +CCOc1ccc(cc1)N=C(C)O, 25.5104007720947, 10.0, 0.0, 0.0161036103963852, 26.0, 2.0, , 6.0, 1.0, 6.0, 13.0, 0.126900002360344, 4.0, 3.0, 2.60800004005432, 2.23000001907349 +ClCCN(CCCl)c1ccc(CCCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3C4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)CC23C)cc1, 146.226898193359, 7.0, 2.0, 0.754987180233002, 89.0, 4.0, , 6.0, 2.0, 6.0, 48.0, 0.868900001049042, 9.0, 13.0, 5.7039999961853, 4.32000017166138 +COC(C)(C)C, 26.8162994384766, 0.0, 0.0, 0.963931262493134, 18.0, 0.0, , 0.0, 0.0, 0.0, 5.0, 0.981800019741058, 6.0, 1.0, 1.32000005245209, 1.89999997615814 +OCCN(N=O)C(=NCC)O, 38.9272994995117, 6.0, 0.0, 0.000207360004424118, 22.0, 2.0, , 0.0, 2.0, 0.0, 10.0, 0.0143999997526407, 11.0, 5.0, -0.633000016212463, 1.35000002384186 +OCCN(CCO)c1nc(nc2ccccc12)c1ccc(s1)N(=O)=O, 37.5553016662598, 19.0, 0.0, 0.100488997995853, 41.0, 2.0, , 16.0, 2.0, 15.0, 27.0, -0.31700000166893, 7.0, 7.0, 2.37199997901917, 2.23000001907349 +CN(C)c1ccc(cc1)C(=O)c1ccc(cc1)N(C)C, 33.9287986755371, 16.0, 0.0, 0.0295152403414249, 40.0, 0.0, , 12.0, 0.0, 12.0, 21.0, 0.171800002455711, 3.0, 4.0, 3.60899996757507, 3.0 +C1CCCO1, 16.86669921875, 0.0, 0.0, 0.499707609415054, 13.0, 0.0, , 0.0, 0.0, 0.0, 5.0, -0.706900000572205, 0.0, 0.0, 0.526000022888184, 1.78999996185303 +Cl[C@@H]1[C@@H](Cl)[C@@H](Cl)C(Cl)[C@@H](Cl)C1Cl, 54.0810012817383, 0.0, 0.0, 17.3339004516602, 18.0, 0.0, , 0.0, 0.0, 0.0, 12.0, 4.16340017318726, 0.0, 0.0, 3.83400011062622, 1.46000003814697 +C#C[C@]1(O)CCC2C3CCc4cc(O)ccc4[C@H]3CC[C@]12C, 60.8055992126465, 7.0, 0.0, 0.364936798810959, 46.0, 2.0, , 6.0, 2.0, 6.0, 25.0, 0.604099988937378, 2.0, 0.0, 4.66699981689453, 3.44000005722046 +OCc1cc(ccc1O)C(O)CNC(C)(C)C, 43.3166007995605, 7.0, 0.0, 0.631866037845612, 38.0, 2.0, , 6.0, 4.0, 6.0, 17.0, -0.794900000095367, 8.0, 5.0, 1.17299997806549, 2.45000004768372 +O=NN(C)C(=O)c1n(C)cnc1N(C)N=O, 42.2438011169434, 5.0, 0.0, 0.000960999983362854, 26.0, 0.0, , 5.0, 1.0, 0.0, 16.0, -0.0309999994933605, 6.0, 5.0, -0.688000023365021, 1.24000000953674 +ClCC1CO1, 20.056999206543, 0.0, 0.0, 0.316969007253647, 10.0, 0.0, , 0.0, 0.0, 0.0, 5.0, 0.563000023365021, 2.0, 1.0, 0.611999988555908, 1.57000005245209 +CN=C(S)N(C)C, 34.2011985778809, 3.0, 0.0, 0.273947566747665, 17.0, 0.0, , 0.0, 0.0, 0.0, 6.0, 0.523400008678436, 7.0, 1.0, 1.06099998950958, 1.57000005245209 +C[C@H]1OC(=O)c2c(O)c(cc(Cl)c2C1)C(=N[C@@H](Cc1ccccc1)C(=O)O)O, 52.5177993774414, 13.0, 1.0, 0.0255680102854967, 46.0, 3.0, , 12.0, 3.0, 12.0, 30.0, -0.159899994730949, 8.0, 5.0, 4.59299993515015, 2.77999997138977 +O=NN1CCOC1=O, 24.3743000030518, 6.0, 0.0, 0.113366886973381, 12.0, 0.0, , 0.0, 0.0, 0.0, 8.0, 0.336699992418289, 2.0, 1.0, -0.323000013828278, 1.24000000953674 +OCCN(CCO)c1ccc(NC)c(c1)N(=O)=O, 38.7584991455078, 11.0, 0.0, 1.50234043598175, 35.0, 2.0, , 6.0, 3.0, 6.0, 18.0, -1.2257000207901, 7.0, 7.0, 1.08200001716614, 1.89999997615814 +CCCN(N=O)C(=N)NN(=O)=O, 33.7650985717773, 9.0, 0.0, 0.118129692971706, 21.0, 3.0, , 0.0, 2.0, 0.0, 11.0, -0.343699991703033, 12.0, 6.0, 1.25399994850159, 1.01999998092651 +CC=C(C)C(=O)O[C@H]1CCN2CC=C(COC(=O)[C@](O)([C@H](C)OC)C(C)(C)O)C12, 106.569602966309, 5.0, 0.0, 0.19412836432457, 62.0, 5.0, , 0.0, 2.0, 0.0, 30.0, 0.440600007772446, 14.0, 10.0, 0.513999998569489, 2.89000010490417 +OCN(CO)c1nc(nc(n1)N(CO)CO)N(CO)CO, 49.4850006103516, 9.0, 2.0, 7.2317967414856, 39.0, 0.0, , 6.0, 6.0, 6.0, 21.0, -2.68919992446899, 5.0, 9.0, -3.1470000743866, 1.12999999523163 +[Na+].[Na+].Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)/N=N/c1ccc(cc1C)c1ccc(/N=N/c2c([O-])ccc3cc(cc(c23)S(=O)(=O)O)S(=O)(=O)[O-])c(C)c1, , 51.0, 2.0, , 84.0, 0.0, , 35.0, 1.0, 34.0, 59.0, , 4.0, 10.0, 8.72999954223633, 3.44000005722046 +Cc1c(cccc1C)N=c1cc(Cl)nc(SCC(=NCCO)O)[nH]1, 72.8536987304688, 9.0, 0.0, 2.10830402374268, 47.0, 2.0, , 6.0, 4.0, 6.0, 25.0, 1.45200002193451, 8.0, 6.0, 2.47300004959106, 2.33999991416931 +CCCN(N=O)CCC, 35.7020988464355, 3.0, 0.0, 0.31809601187706, 23.0, 3.0, , 0.0, 0.0, 0.0, 8.0, -0.564000010490417, 9.0, 5.0, 1.28699994087219, 1.78999996185303 +N=c1[nH]c(=N)[nH]c(=N)[nH]1, 26.099100112915, 9.0, 1.0, 0.0157251600176096, 15.0, 0.0, , 0.0, 6.0, 0.0, 9.0, 0.125400006771088, 0.0, 0.0, 1.6710000038147, 1.12999999523163 +CC=O, 11.7182998657227, 1.0, 0.0, 0.033306248486042, 7.0, 2.0, , 0.0, 0.0, 0.0, 2.0, -0.182500004768372, 3.0, 0.0, 0.333999991416931, 1.57000005245209 +O=NN1CCOCC1, 29.125, 3.0, 0.0, 0.0490622483193874, 16.0, 0.0, , 0.0, 0.0, 0.0, 8.0, -0.221499994397163, 2.0, 1.0, -0.446000009775162, 1.46000003814697 +FCCl, 11.5198001861572, 0.0, 0.0, 0.600624978542328, 5.0, 0.0, , 0.0, 0.0, 0.0, 2.0, 0.774999976158142, 3.0, 0.0, 1.38199996948242, 1.35000002384186 +O=NN(C)C(=O)Oc1ccccc1OC(C)C, 37.4609985351562, 13.0, 0.0, 0.0985332131385803, 31.0, 0.0, , 6.0, 0.0, 6.0, 17.0, 0.313899993896484, 7.0, 6.0, 2.65799999237061, 2.00999999046326 +C[C@H]1C[C@@H](C)CN(C1)S(=O)(=O)c1ccc(Cl)c(c1)C(=O)O, 55.3368988037109, 13.0, 0.0, 0.00633616000413895, 39.0, 0.0, , 6.0, 1.0, 6.0, 22.0, -0.0795999988913536, 2.0, 3.0, 2.29999995231628, 2.23000001907349 +O=N(=O)c1ccccc1C, 8.38790035247803, 9.0, 0.0, 0.354501157999039, 17.0, 0.0, , 6.0, 0.0, 6.0, 10.0, 0.595399975776672, 3.0, 1.0, 3.00600004196167, 1.89999997615814 +ClC(Cl)C(=O)O, 22.619499206543, 3.0, 0.0, 0.931611061096191, 8.0, 2.0, , 0.0, 1.0, 0.0, 5.0, 0.965200006961823, 6.0, 1.0, 0.570999979972839, 1.24000000953674 +O=NN(C)CCOS(=O)(=O)c1ccc(C)cc1, 39.2720985412598, 10.0, 0.0, 0.0680688098073006, 31.0, 2.0, , 6.0, 0.0, 6.0, 17.0, 0.260899990797043, 10.0, 6.0, 1.03199994564056, 1.78999996185303 +[Na+].CCC1(c2ccccc2)C(=NC(=O)N=C1O)[O-], , 8.0, 0.0, , 29.0, 2.0, , 6.0, 1.0, 6.0, 18.0, , 2.0, 2.0, 3.76099991798401, 2.11999988555908 +O=NN1CCCCC1, 26.8162994384766, 3.0, 0.0, 0.911261141300201, 18.0, 0.0, , 0.0, 0.0, 0.0, 8.0, -0.954599976539612, 2.0, 1.0, 0.818000018596649, 1.67999994754791 +OC=C1CC2(C)[C@@H](CCC3[C@@H]2CCC2(C)[C@H]3CC[C@]2(C)O)CC1=O, 91.8352966308594, 5.0, 1.0, 0.578208148479462, 56.0, 0.0, , 0.0, 2.0, 0.0, 27.0, 0.760399997234344, 2.0, 0.0, 5.11899995803833, 3.44000005722046 +CCN=C(O)Nc1ncc(s1)N(=O)=O, 31.4605007171631, 12.0, 0.0, 0.357603996992111, 22.0, 2.0, , 5.0, 3.0, 5.0, 14.0, 0.59799998998642, 6.0, 4.0, 1.09899997711182, 1.24000000953674 +Nc1ccc(N)c2c1C(=O)c1c(N)ccc(N)c1C2=O, 27.5804004669189, 20.0, 0.0, 12.4411401748657, 32.0, 0.0, , 12.0, 4.0, 12.0, 22.0, -3.5271999835968, 0.0, 0.0, -0.889999985694885, 2.33999991416931 +c1ccc(cc1)NNc1ccccc1, 6.59999990463257, 14.0, 1.0, 0.706944644451141, 26.0, 0.0, , 12.0, 2.0, 12.0, 15.0, -0.840799987316132, 2.0, 3.0, 5.67000007629395, 2.55999994277954 +CCOC(=O)C=C, 26.3542995452881, 5.0, 0.0, 0.743733763694763, 15.0, 3.0, , 0.0, 0.0, 0.0, 6.0, 0.862399995326996, 7.0, 3.0, 0.955999970436096, 1.78999996185303 +CC(=Nc1ccc(cc1)c1ccccc1)O, 13.9007997512817, 15.0, 1.0, 0.00514088990166783, 29.0, 2.0, , 12.0, 1.0, 12.0, 17.0, -0.0716999992728233, 4.0, 2.0, 6.07000017166138, 2.77999997138977 +ClCCN(CCCl)P1(=O)NCCCO1, 55.7243003845215, 5.0, 0.0, 0.0070728100836277, 29.0, 2.0, , 0.0, 1.0, 0.0, 14.0, 0.0841000005602837, 7.0, 5.0, 0.834999978542328, 1.46000003814697 +CN=N(=O)C, 14.775899887085, 3.0, 0.0, 1.00520670413971, 11.0, 0.0, , 0.0, 0.0, 0.0, 4.0, -1.0025999546051, 5.0, 0.0, 0.23199999332428, 1.35000002384186 +Cl[H]c1ccccc1N, , 7.0, 0.0, , 9.0, 0.0, , 6.0, 0.0, 6.0, 7.0, , 0.0, 0.0, , 1.89999997615814 +O=N(=O)c1ccc(s1)C1Nc2ccccc2C(=N1)O, 25.6646995544434, 10.0, 0.0, 0.14508481323719, 28.0, 0.0, , 11.0, 1.0, 11.0, 21.0, -0.380899995565414, 3.0, 2.0, 3.32699990272522, 2.00999999046326 +Cc1ccc(O)c(O)c1, 10.6312999725342, 8.0, 0.0, 0.0776179581880569, 17.0, 0.0, , 6.0, 2.0, 6.0, 9.0, -0.278600007295609, 0.0, 0.0, 1.62199997901917, 2.00999999046326 +Cl.NCCc1ccc([O])c(N=N)c1, 41.902099609375, 9.0, 0.0, 3.62635850906372, 23.0, 2.0, , 0.0, 1.0, 0.0, 12.0, -1.90429997444153, 3.0, 2.0, -0.0750000029802322, 1.78999996185303 +ClC(Cl)Cl, 21.364200592041, 0.0, 0.0, 2.6153359413147, 5.0, 0.0, , 0.0, 0.0, 0.0, 3.0, 1.6172000169754, 4.0, 0.0, 2.07399988174438, 1.24000000953674 +OCCN(N=O)CC(O)CO, 38.597599029541, 3.0, 0.0, 2.24610161781311, 23.0, 3.0, , 0.0, 3.0, 0.0, 10.0, -1.49870002269745, 11.0, 6.0, -2.36500000953674, 1.35000002384186 +CC=C1C[C@@H](C)[C@@](C)(O)C(=O)OC/C/2=C/CN(C)CC[C@@H](OC1=O)C2=O, 94.714599609375, 5.0, 0.0, 0.153663992881775, 53.0, 2.0, , 0.0, 1.0, 0.0, 27.0, 0.391999989748001, 2.0, 0.0, 1.02699995040894, 2.77999997138977 +C=CCN=C=S, 30.1049995422363, 3.0, 0.0, 0.576384663581848, 11.0, 3.0, , 0.0, 0.0, 0.0, 5.0, 0.759199976921082, 6.0, 2.0, 1.72099995613098, 1.67999994754791 +C=CCc1ccc(OC)c(OC)c1, 29.5333995819092, 8.0, 0.0, 0.855809986591339, 27.0, 3.0, , 6.0, 0.0, 6.0, 13.0, 0.925100028514862, 3.0, 4.0, 3.00300002098083, 2.45000004768372 +NCCCCCCCCCCC(=O)O, 43.9956016540527, 3.0, 0.0, 10.5449571609497, 37.0, 11.0, , 0.0, 2.0, 0.0, 13.0, -3.24729990959167, 14.0, 10.0, 2.89299988746643, 2.33999991416931 +O=C=Nc1ccc(C)c(N=C=O)c1, 20.3850994110107, 12.0, 1.0, 0.393881767988205, 19.0, 0.0, , 6.0, 0.0, 6.0, 13.0, -0.627600014209747, 3.0, 2.0, 5.42600011825562, 2.00999999046326 +[Na+].[O-]/C=C\C=O, , 5.0, 0.0, , 9.0, 3.0, , 0.0, 0.0, 0.0, 4.0, , 5.0, 1.0, -0.0439999997615814, 1.46000003814697 +O=N(=O)C(N(=O)=O)(N(=O)=O)N(=O)=O, 13.8470001220703, 3.0, 0.0, 2.11935353279114, 13.0, 0.0, , 0.0, 0.0, 0.0, 12.0, 1.45580005645752, 13.0, 4.0, 0.796999990940094, 0.25 +OC1=NC(=O)N(CC1)N=O, 31.1375007629395, 8.0, 0.0, 0.160240083932877, 15.0, 0.0, , 0.0, 1.0, 0.0, 10.0, -0.400299996137619, 1.0, 1.0, -0.819000005722046, 1.24000000953674 +OC(=O)C(C)(C)Oc1ccc(cc1)C1CCCc2ccccc12, 38.6148986816406, 7.0, 1.0, 0.00986049044877291, 45.0, 3.0, , 12.0, 1.0, 12.0, 25.0, 0.0992999970912933, 7.0, 4.0, 7.44000005722046, 3.32999992370605 +CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1, 33.7296981811523, 12.0, 1.0, 0.467445701360703, 43.0, 4.0, , 12.0, 0.0, 12.0, 24.0, -0.683700025081635, 7.0, 9.0, 6.59200000762939, 3.10999989509583 +Cc1ccccc1S(=O)(=O)N, 16.6436996459961, 10.0, 0.0, 0.0867302492260933, 20.0, 0.0, , 6.0, 1.0, 6.0, 11.0, -0.29449999332428, 3.0, 1.0, 1.20299994945526, 1.78999996185303 +[Na+].[Na+].Nc1ccc(/N=N/c2ccc(cc2)c2ccc(cc2)/N=N/c2c(N)c3c(cc2S(=O)(=O)[O-])cc(c(/N=N/c2ccccc2)c3[O-])S(=O)(=O)O)c(N)c1, , 52.0, 2.0, , 79.0, 0.0, , 35.0, 4.0, 34.0, 57.0, , 3.0, 9.0, 7.45599985122681, 3.0 +CC(=NNc1ncc(s1)c1ccc(o1)N(=O)=O)C, 33.0503005981445, 16.0, 0.0, 0.0135256899520755, 28.0, 3.0, , 10.0, 2.0, 10.0, 19.0, -0.116300001740456, 5.0, 4.0, 2.63599991798401, 1.67999994754791 +Cl.COc1ccccc1N, 11.5378999710083, 8.0, 0.0, 0.642722904682159, 20.0, 0.0, , 6.0, 1.0, 6.0, 9.0, -0.801699995994568, 2.0, 1.0, 1.83399999141693, 1.89999997615814 +O=NN1CCCN(N=O)C1, 33.8841018676758, 3.0, 0.0, 0.237071603536606, 18.0, 0.0, , 0.0, 0.0, 0.0, 10.0, -0.486900001764297, 2.0, 2.0, -0.017000000923872, 1.24000000953674 +ClC(=C(Cl)Cl)Cl, 30.9454002380371, 2.0, 0.0, 5.89906930923462, 6.0, 2.0, , 0.0, 0.0, 0.0, 5.0, 2.42880010604858, 6.0, 0.0, 3.02600002288818, 1.24000000953674 +O=C=Nc1ccc(cc1OC)c1ccc(N=C=O)c(OC)c1, 29.5146007537842, 20.0, 1.0, 1.8856782913208, 34.0, 0.0, , 12.0, 0.0, 12.0, 23.0, -1.37320005893707, 3.0, 5.0, 6.3899998664856, 2.55999994277954 +Cl.ClCCN(Cc1ccccc1)C(C)COc1ccccc1, 38.2780990600586, 7.0, 1.0, 0.423410475254059, 45.0, 3.0, , 12.0, 0.0, 12.0, 22.0, 0.650699973106384, 9.0, 8.0, 7.06099987030029, 3.0 +c1ccc2ccccc2c1, 0.0, 10.0, 1.0, 0.0, 18.0, 0.0, , 11.0, 0.0, 10.0, 11.0, 0.0, 0.0, 0.0, 5.93800020217896, 2.55999994277954 +O1CC1, 11.0434999465942, 0.0, 0.0, 0.0171348098665476, 7.0, 0.0, , 0.0, 0.0, 0.0, 3.0, -0.130899995565414, 0.0, 0.0, -0.189999997615814, 1.57000005245209 +CCC1CO1, 18.5394992828369, 0.0, 0.0, 0.184556156396866, 13.0, 2.0, , 0.0, 0.0, 0.0, 5.0, -0.42960000038147, 2.0, 1.0, 0.628000020980835, 1.78999996185303 +CN(CC(C)O)N=O, 30.9272003173828, 3.0, 0.0, 0.210956484079361, 18.0, 3.0, , 0.0, 1.0, 0.0, 7.0, -0.459300011396408, 8.0, 3.0, -0.523999989032745, 1.46000003814697 +C=CCN(N=O)CC(=O)C, 38.8488998413086, 3.0, 0.0, 0.0223801601678133, 20.0, 3.0, , 0.0, 0.0, 0.0, 9.0, 0.149599999189377, 10.0, 5.0, -0.0130000002682209, 1.67999994754791 +CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1, 37.2849006652832, 7.0, 0.0, 2.09062671661377, 31.0, 3.0, , 6.0, 0.0, 6.0, 16.0, 1.44589996337891, 9.0, 5.0, 3.21000003814697, 2.33999991416931 +ClC=C, 14.7774000167847, 2.0, 0.0, 1.00400400161743, 6.0, 0.0, , 0.0, 0.0, 0.0, 2.0, 1.00199997425079, 3.0, 0.0, 1.54900002479553, 1.57000005245209 +O=C1C(=C(N2CC2)C(=O)C=C1N1CC1)N1CC1, 66.2043991088867, 11.0, 0.0, 0.864714026451111, 30.0, 0.0, , 0.0, 0.0, 0.0, 20.0, -0.929899990558624, 0.0, 3.0, 0.744000017642975, 2.23000001907349 +Cc1cccc(/N=N/c2ccc(cc2)N(C)C)c1, 19.7935009002686, 15.0, 1.0, 0.739256024360657, 35.0, 0.0, , 12.0, 0.0, 12.0, 19.0, 0.859799981117249, 2.0, 3.0, 5.81099987030029, 2.77999997138977 +C=CC(OC(=O)C)c1ccc2OCOc2c1, 32.7332992553711, 8.0, 0.0, 0.0746382400393486, 28.0, 3.0, , 6.0, 0.0, 6.0, 17.0, 0.273200005292892, 7.0, 4.0, 2.27300000190735, 2.33999991416931 +C=O, 6.30700016021729, 1.0, 0.0, 0.781632781028748, 4.0, 0.0, , 0.0, 0.0, 0.0, 1.0, -0.884100019931793, 1.0, 0.0, 0.0209999997168779, 1.46000003814697 +BrC=C, 17.5953998565674, 2.0, 0.0, 1.17939603328705, 6.0, 0.0, , 0.0, 0.0, 0.0, 2.0, 1.08599996566772, 3.0, 0.0, 1.72500002384186, 1.57000005245209 +ClC(Cl)C(F)(F)F, 21.816499710083, 0.0, 0.0, 5.27942514419556, 8.0, 2.0, , 0.0, 0.0, 0.0, 6.0, 2.29769992828369, 7.0, 1.0, 2.81800007820129, 1.12999999523163 +NNc1scc(n1)c1ccc(o1)N(=O)=O, 20.8824996948242, 15.0, 0.0, 0.391876012086868, 21.0, 0.0, , 10.0, 2.0, 10.0, 16.0, -0.625999987125397, 2.0, 3.0, 0.989000022411346, 1.35000002384186 +OCCN=C(O)N(CC)N=O, 38.9272994995117, 6.0, 0.0, 0.000207360004424118, 22.0, 2.0, , 0.0, 2.0, 0.0, 10.0, 0.0143999997526407, 11.0, 5.0, -0.633000016212463, 1.35000002384186 +OC(=O)C1C(C(=O)O)C2(Cl)C(=C(Cl)C1(Cl)C2(Cl)Cl)Cl, 71.7750015258789, 3.0, 0.0, 5.96531772613525, 23.0, 0.0, , 0.0, 2.0, 0.0, 20.0, 2.4423999786377, 3.0, 2.0, 1.2849999666214, 1.35000002384186 +CCSCCC(N)C(=O)O, 40.1720008850098 40.1720008850098, 3.0 3.0, 0.0 0.0, 0.230304002761841 0.230304002761841, 23.0 23.0, 4.0 4.0, , 0.0 0.0, 2.0 2.0, 0.0 0.0, 9.0 9.0, -0.479900002479553 -0.479900002479553, 10.0 10.0, 5.0 5.0, -1.49500000476837 -1.49500000476837, 1.67999994754791 1.67999994754791 +CC(=N)S, 20.3145999908447, 2.0, 0.0, 0.30869135260582, 9.0, 2.0, , 0.0, 1.0, 0.0, 3.0, 0.555599987506866, 4.0, 0.0, 0.742999970912933, 1.46000003814697 +CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O, 34.6782989501953, 18.0, 1.0, 2.83383560180664, 43.0, 4.0, , 12.0, 0.0, 12.0, 25.0, -1.68340003490448, 4.0, 5.0, 5.66400003433228, 3.10999989509583 +COc1ccc2c(c1)[nH]c1[C@H]3CC4[C@H](CC(OC(=O)c5cc(OC)c(OC)c(OC)c5)[C@H](OC)[C@H]4C(=O)OC)CN3CCc21, 99.9578018188477, 12.0, 0.0, 0.196958437561989, 83.0, 0.0, , 16.0, 1.0, 12.0, 49.0, -0.443800002336502, 4.0, 10.0, 2.89499998092651, 3.88000011444092 +ClC(Cl)Br, 24.172700881958, 0.0, 0.0, 3.31604099273682, 5.0, 0.0, , 0.0, 0.0, 0.0, 3.0, 1.82099997997284, 4.0, 0.0, 2.41199994087219, 1.24000000953674 +C=CCN(N=O)CC(C)O, 40.089900970459, 3.0, 0.0, 0.0248062498867512, 22.0, 3.0, , 0.0, 1.0, 0.0, 9.0, 0.157499998807907, 10.0, 5.0, 0.090999998152256, 1.67999994754791 +OCCN(N=O)C(=N)O, 29.1236000061035, 6.0, 0.0, 0.0130188101902604, 16.0, 2.0, , 0.0, 3.0, 0.0, 8.0, -0.114100001752377, 9.0, 4.0, -0.857999980449677, 1.12999999523163 +CN(C)/N=N\c1[nH]cnc1C(=O)N, 26.0491008758545, 3.0, 0.0, 0.271128475666046, 22.0, 0.0, , 5.0, 3.0, 0.0, 13.0, -0.520699977874756, 5.0, 3.0, -1.77999997138977, 1.35000002384186 +O=S1(=O)CCCO1, 22.3278007507324, 4.0, 0.0, 0.432437747716904, 13.0, 0.0, , 0.0, 0.0, 0.0, 7.0, -0.657599985599518, 0.0, 0.0, -0.78600001335144, 1.35000002384186 +Nc1ccc(cc1)c1ccc(N)cc1, 8.44419956207275, 14.0, 0.0, 2.24940013885498, 26.0, 0.0, , 12.0, 2.0, 12.0, 15.0, -1.49979996681213, 0.0, 1.0, 3.12199997901917, 2.55999994277954 +CN1CC[C@H]2OC(=O)C3(O[C@@H]3C)C[C@@H](C)[C@@](C)(O)C(=O)OC/C(=C/C1)/C2=O, 93.2130966186523, 4.0, 0.0, 1.03347551822662, 54.0, 0.0, , 0.0, 1.0, 0.0, 29.0, -1.01660001277924, 0.0, 0.0, 0.0799999982118607, 2.67000007629395 +ClCC(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl, 83.1691970825195, 5.0, 1.0, 18.3655109405518, 35.0, 3.0, , 0.0, 0.0, 0.0, 19.0, 4.28550004959106, 20.0, 12.0, 4.01100015640259, 1.24000000953674 +CC(=Nc1nnc(s1)c1ccc(o1)N(=O)=O)O, 26.1991996765137, 16.0, 0.0, 0.101251237094402, 23.0, 2.0, , 10.0, 2.0, 10.0, 18.0, 0.318199992179871, 4.0, 3.0, 1.28699994087219, 1.35000002384186 +CN(C)N(=O)=O, 16.7791996002197, 4.0, 0.0, 0.12482088804245, 12.0, 0.0, , 0.0, 0.0, 0.0, 5.0, -0.353300005197525, 6.0, 1.0, 0.0769999995827675, 1.24000000953674 +ClC/C=C/CCl, 30.9741992950439, 2.0, 0.0, 3.91881608963013, 12.0, 4.0, , 0.0, 0.0, 0.0, 5.0, 1.97959995269775, 6.0, 2.0, 1.94000005722046, 1.67999994754791 +CC/C=C(/CC)\N(=O)=O, 30.1527004241943, 5.0, 0.0, 0.249000996351242, 20.0, 6.0, , 0.0, 0.0, 0.0, 8.0, -0.499000012874603, 9.0, 3.0, 2.0699999332428, 1.78999996185303 +CCN=N(=O)CC, 23.5503005981445, 3.0, 0.0, 0.0770617574453354, 17.0, 2.0, , 0.0, 0.0, 0.0, 6.0, -0.277599990367889, 7.0, 2.0, 0.233999997377396, 1.57000005245209 +Clc1cc(ccc1N)Cc1ccc(N)c(Cl)c1, 24.2763996124268, 7.0, 0.0, 0.1980250030756, 29.0, 0.0, , 12.0, 2.0, 12.0, 18.0, 0.444999992847443, 0.0, 2.0, 3.46099996566772, 2.45000004768372 +c1ccco1, 1.61909997463226, 5.0, 0.0, 0.0237468108534813, 9.0, 0.0, , 5.0, 0.0, 5.0, 5.0, -0.154100000858307, 0.0, 0.0, 1.01800000667572, 1.78999996185303 +[K+].[O-][Br](=O)=O, , 4.0, 0.0, , 5.0, 0.0, , 0.0, 0.0, 0.0, 3.0, , 4.0, 0.0, 0.0520000010728836, 0.910000026226044 +[O-]N=O.[Na+], , 3.0, 0.0, , 4.0, 0.0, , 0.0, 0.0, 0.0, 2.0, , 3.0, 0.0, 0.379999995231628, 1.01999998092651 +ClC=C(Cl)Cl, 25.2621994018555, 2.0, 0.0, 3.03735184669495, 6.0, 2.0, , 0.0, 0.0, 0.0, 4.0, 1.74279999732971, 5.0, 0.0, 2.64199995994568, 1.35000002384186 +CCCN(N=O)C(=N)O, 30.6571006774902, 6.0, 0.0, 0.00958441011607647, 18.0, 3.0, , 0.0, 2.0, 0.0, 8.0, 0.097900003194809, 9.0, 4.0, 0.632000029087067, 1.35000002384186 +[AlH3+3].CCOP(=O)[O-].CCOP(=O)[O-].CCOP(=O)[O-].[H].[H].[H], , 4.0, 0.0, , 37.0, 2.0, , 0.0, 0.0, 0.0, 15.0, , 6.0, 6.0, -2.51399993896484, 0.689999997615814 +COP(=O)(OC)OC=C(Cl)Cl, 42.2757987976074, 7.0, 0.0, 1.06750226020813, 18.0, 2.0, , 0.0, 0.0, 0.0, 10.0, 1.03320002555847, 11.0, 4.0, 1.20700001716614, 1.12999999523163 +CCCCOP(=O)(OCCCC)OCCCC, 60.3110008239746, 5.0, 1.0, 2.68304395675659, 44.0, 4.0, , 0.0, 0.0, 0.0, 16.0, -1.63800001144409, 17.0, 12.0, 3.35999989509583, 2.23000001907349 +ON=C1CCCC1, 23.8024997711182, 3.0, 0.0, 0.530420899391174, 16.0, 0.0, , 0.0, 1.0, 0.0, 7.0, -0.728299975395203, 2.0, 0.0, 0.593999981880188, 1.78999996185303 +ClCCN(N=O)C(=NC1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)O, 65.4400024414062, 6.0, 0.0, 1.15498006343842, 36.0, 2.0, , 0.0, 5.0, 0.0, 20.0, -1.07469999790192, 9.0, 6.0, -1.57200002670288, 1.24000000953674 +O=N(=O)c1ccc(C)c(c1)N(=O)=O, 11.273699760437, 12.0, 0.0, 0.301181435585022, 19.0, 0.0, , 6.0, 0.0, 6.0, 13.0, 0.548799991607666, 3.0, 2.0, 2.68199992179871, 1.57000005245209 +Oc1ccc(cc1)C1(OC(=O)c2ccccc12)c1ccc(O)cc1, 13.7238998413086, 9.0, 0.0, 1.68117153644562, 38.0, 0.0, , 18.0, 2.0, 18.0, 27.0, -1.29659998416901, 0.0, 2.0, 4.90999984741211, 3.22000002861023 +[Na+].[Na+].[Na+].[Na+].COc1cc(ccc1/N=N/c1c([O-])c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)[O-])c1ccc(/N=N/c2c([O-])c3c(N)cc(cc3cc2S(=O)(=O)O)S(=O)(=O)[O-])c(OC)c1, , 58.0, 2.0, , 88.0, 0.0, , 34.0, 4.0, 32.0, 65.0, , 3.0, 11.0, 0.589999973773956, 1.89999997615814 +[Mg+2].BrCC(Br)COP(=O)([O-])OCC(Br)CBr.BrCC(Br)COP(=O)([O-])OCC(Br)CBr, , 5.0, 2.0, , 51.0, 3.0, , 0.0, 0.0, 0.0, 28.0, , 15.0, 16.0, 5.90199995040894, 0.689999997615814 +O=C1C2(Cl)C3(Cl)C4(Cl)C2(Cl)C2(Cl)C1(Cl)C3(Cl)C2(Cl)C4(Cl)Cl, 83.1997985839844, 2.0, 0.0, 20.239200592041, 21.0, 0.0, , 0.0, 0.0, 0.0, 25.0, 4.4987998008728, 0.0, 0.0, 3.7260000705719, 1.35000002384186 +O=N(=O)c1cccc(N(=O)=O)c1C, 11.273699760437, 12.0, 0.0, 0.301181435585022, 19.0, 0.0, , 6.0, 0.0, 6.0, 13.0, 0.548799991607666, 3.0, 2.0, 2.68199992179871, 1.57000005245209 +Nc1ccc(cc1)Oc1ccc(N)cc1, 10.0633001327515, 15.0, 0.0, 2.73538517951965, 27.0, 0.0, , 12.0, 2.0, 12.0, 16.0, -1.65390002727509, 0.0, 2.0, 2.62400007247925, 2.45000004768372 +N[C@@H](COC(=CN=N)[O])C(=O)O, 30.605899810791, 6.0, 0.0, 5.1929292678833, 19.0, 3.0, , 0.0, 3.0, 0.0, 11.0, -2.27880001068115, 12.0, 5.0, -1.307000041008, 1.24000000953674 +O=C1OC2CCN3CC=C(COC(=O)[C@](C)(O)[C@](C)(O)[C@H]1C)[C@H]23, 78.9782028198242, 3.0, 0.0, 0.321942746639252, 46.0, 0.0, , 0.0, 2.0, 0.0, 25.0, -0.567399978637695, 0.0, 0.0, 0.0179999992251396, 2.45000004768372 +CCOCCc1c([nH]c(=N)n2ncnc12)c1ccccc1, 36.6338005065918, 6.0, 0.0, 0.816854417324066, 40.0, 2.0, , 11.0, 4.0, 6.0, 23.0, -0.903800010681152, 5.0, 5.0, 3.8050000667572, 2.45000004768372 +CCN(N=O)C(=NCC(=O)C)O, 42.4575004577637, 6.0, 0.0, 0.0483999997377396, 23.0, 3.0, , 0.0, 1.0, 0.0, 11.0, 0.219999998807907, 12.0, 5.0, -0.623000025749207, 1.46000003814697 +CCCC[C@H](C)[C@@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@@H](C[C@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@H](CC(=O)O)C(=O)O, 161.808502197266, 3.0, 3.0, 21.2023410797119, 109.0, 20.0, , 0.0, 8.0, 0.0, 49.0, -4.60459995269775, 50.0, 31.0, 1.73099994659424, 3.44000005722046 +O=NN1CCCCCCC1, 32.6394996643066, 3.0, 0.0, 2.34273624420166, 24.0, 0.0, , 0.0, 0.0, 0.0, 10.0, -1.53059995174408, 2.0, 1.0, 1.74500000476837, 1.89999997615814 +COc1cc2OC3OC=C[C@H]3c2c2oc(=O)c3[C@H](O)CCc3c12, 52.9067001342773, 11.0, 0.0, 1.96084010601044, 39.0, 0.0, , 6.0, 1.0, 6.0, 27.0, -1.40030002593994, 2.0, 1.0, 1.0, 2.67000007629395 +CCCCCN(N=O)CCCCC, 47.3484992980957, 3.0, 0.0, 2.94465589523315, 35.0, 5.0, , 0.0, 0.0, 0.0, 12.0, -1.71599996089935, 13.0, 9.0, 3.56299996376038, 2.23000001907349 +O=N(=O)c1ccc2CCc3cccc1c23, 12.6166000366211, 13.0, 0.0, 0.00611524004489183, 24.0, 0.0, , 11.0, 0.0, 10.0, 17.0, 0.0781999975442886, 3.0, 1.0, 4.86499977111816, 2.45000004768372 +BrCCBr, 26.6226005554199, 0.0, 0.0, 3.24288058280945, 8.0, 2.0, , 0.0, 0.0, 0.0, 3.0, 1.80079996585846, 4.0, 1.0, 2.41599988937378, 1.46000003814697 +O.O.O.O.O.O.O.[Co+2].[O-]S(=O)(=O)[O-], , 5.0, 2.0, , 27.0, 0.0, , 0.0, 7.0, 0.0, 4.0, , 5.0, 0.0, -5.03299999237061, 0.0299999993294477 +O=C1c2ccccc2C(=O)c2ccc(C)c(N(=O)=O)c12, 19.0799007415771, 19.0, 0.0, 0.00459684012457728, 29.0, 0.0, , 12.0, 0.0, 12.0, 22.0, 0.0678000003099442, 2.0, 1.0, 3.65100002288818, 2.55999994277954 +[Na+].CC[N+](=C1C=CC(=C(c2ccccc2)c2ccc(cc2)N(CC)Cc2cccc(c2)S(=O)(=O)[O-])C=C1)Cc1cccc(c1)S(=O)(=O)[O-], , 21.0, 2.0, , 83.0, 2.0, , 24.0, 0.0, 24.0, 51.0, , 4.0, 11.0, 8.47500038146973, 4.32000017166138 +COc1ccc(OC)c(/C=C/c2ccc(N)cc2)c1, 29.1723003387451, 17.0, 0.0, 0.148764491081238, 36.0, 2.0, , 12.0, 1.0, 12.0, 20.0, -0.385699987411499, 2.0, 4.0, 4.19600009918213, 2.89000010490417 +CC(=O)O.N=c1[nH]c(C)c2c3ccccc3[nH]c2c1C, 39.9930000305176, 7.0, , 0.168756633996964, 38.0, 2.0, , 10.0, 3.0, 6.0, 21.0, -0.410800009965897, 4.0, 0.0, , 2.55999994277954 +CC(=C)C, 19.9312992095947, 2.0, 0.0, 3.22525691986084, 12.0, 3.0, , 0.0, 0.0, 0.0, 3.0, 1.79589998722076, 4.0, 0.0, 1.84800004959106, 1.89999997615814 +OC(=N)Cc1c(O)[o+]nn1Cc1ccccc1, 30.7980003356934, 6.0, 0.0, 2.24610161781311, 32.0, 2.0, , 6.0, 3.0, 6.0, 18.0, -1.49870002269745, 4.0, 4.0, 1.87100005149841, 2.00999999046326 +c1ccc2cc3ccc4cccc5ccc(c2c1)c3c45, 0.0, 20.0, 1.0, 0.0, 32.0, 0.0, , 24.0, 0.0, 20.0, 24.0, 0.0, 0.0, 0.0, 10.2119998931885, 3.66000008583069 +[Ba+2].Cc1cc(/N=N/c2c([O-])ccc3ccccc23)c(cc1Cl)S(=O)(=O)[O-].Cc1cc(/N=N/c2c(O)ccc3ccccc23)c(cc1Cl)S(=O)(=O)O, , 23.0, 0.0, , 75.0, 0.0, , 34.0, 2.0, 32.0, 54.0, , 3.0, 6.0, , 3.32999992370605 +OC=NNc1scc(n1)c1ccc(o1)N(=O)=O, 25.4272003173828, 17.0, 0.0, 0.0327610000967979, 23.0, 0.0, , 10.0, 2.0, 10.0, 18.0, -0.180999994277954, 4.0, 4.0, 2.51999998092651, 1.35000002384186 +Sc1nc2ccccc2s1, 16.4850997924805, 9.0, 0.0, 1.21352255344391, 15.0, 0.0, , 10.0, 1.0, 9.0, 11.0, 1.10160005092621, 0.0, 0.0, 2.52800011634827, 1.89999997615814 +COc1cc2OC(C)(C)C=Cc2c2c1c(=O)c1ccccc1n2C, 46.9622001647949, 19.0, 0.0, 0.500839293003082, 43.0, 0.0, , 12.0, 0.0, 12.0, 27.0, 0.70770001411438, 2.0, 1.0, 3.75, 3.22000002861023 +[Na+].[Na+].Cc1cc(C)c(C)cc1/N=N/c1c2ccc(cc2cc(c1[O-])S(=O)(=O)O)S(=O)(=O)[O-], , 27.0, 0.0, , 48.0, 0.0, , 17.0, 1.0, 16.0, 32.0, , 3.0, 4.0, 4.44099998474121, 2.11999988555908 +OC1=NC(=O)N(C1)N=O, 26.4381008148193, 8.0, 0.0, 0.420552253723145, 12.0, 0.0, , 0.0, 1.0, 0.0, 9.0, -0.648500025272369, 1.0, 1.0, -0.976999998092651, 1.12999999523163 +COC(=O)C(C)(C)Oc1ccc(cc1)c1ccc(Cl)cc1, 32.9911003112793, 13.0, 1.0, 1.42922019958496, 38.0, 3.0, , 12.0, 0.0, 12.0, 22.0, 1.19550001621246, 8.0, 5.0, 5.1729998588562, 2.89000010490417 +Oc1cccc2C(=O)c3ccccc3C(=O)c12, 13.2566003799438, 17.0, 0.0, 0.975946426391602, 25.0, 0.0, , 12.0, 1.0, 12.0, 19.0, -0.987900018692017, 0.0, 0.0, 2.68899989128113, 2.67000007629395 +O=Nc1ccc(cc1)N(C)N=O, 15.7966995239258, 11.0, 0.0, 0.00121103995479643, 19.0, 0.0, , 6.0, 0.0, 6.0, 12.0, -0.0348000004887581, 4.0, 3.0, 1.59200000762939, 1.67999994754791 +COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl, 35.393798828125, 7.0, 0.0, 13.4666976928711, 16.0, 0.0, , 6.0, 0.0, 6.0, 13.0, 3.66969990730286, 2.0, 1.0, 2.83200001716614, 1.57000005245209 +Cl.Cn1c(=N)[nH]c2ncc(cc12)c1ccccc1, 16.8964004516602, 16.0, 1.0, 0.134835839271545, 31.0, 0.0, , 12.0, 2.0, 12.0, 19.0, -0.36719998717308, 0.0, 1.0, 5.46600008010864, 2.33999991416931 +CC(=N)O, 13.9007997512817, 3.0, 0.0, 0.00514088990166783, 9.0, 2.0, , 0.0, 2.0, 0.0, 3.0, -0.0716999992728233, 4.0, 0.0, 0.32600000500679, 1.46000003814697 +[Mn+2].[S-]C(=NCCN=C(S)S)[S-], , 4.0, 0.0, , 17.0, 2.0, , 0.0, 0.0, 0.0, 9.0, , 10.0, 3.0, 0.0500000007450581, 1.12999999523163 +NNC(=O)c1ccncc1, 12.7256002426147, 10.0, 0.0, 1.51363813877106, 17.0, 0.0, , 6.0, 2.0, 6.0, 10.0, -1.230299949646, 4.0, 2.0, -0.570999979972839, 1.67999994754791 +CCCCCN(N=O)C(=O)OCC, 44.2860984802246, 6.0, 0.0, 0.0181980095803738, 29.0, 5.0, , 0.0, 0.0, 0.0, 12.0, -0.134900003671646, 13.0, 8.0, 2.22900009155273, 1.78999996185303 +O=NN(CC(=O)O)C(=N)O, 28.9158992767334, 6.0, 0.0, 0.0140659604221582, 15.0, 2.0, , 0.0, 3.0, 0.0, 9.0, -0.118600003421307, 10.0, 4.0, -0.767000019550323, 1.01999998092651 +O=N(=O)c1ccc(O)c(N)c1, 9.67249965667725, 11.0, 0.0, 1.57954621315002, 17.0, 0.0, , 6.0, 2.0, 6.0, 11.0, -1.25680005550385, 3.0, 1.0, 1.11899995803833, 1.57000005245209 +ClC(=C(Cl)C(=C(Cl)Cl)Cl)Cl, 50.6963996887207, 4.0, 0.0, 13.2059564590454, 10.0, 4.0, , 0.0, 0.0, 0.0, 9.0, 3.6340000629425, 10.0, 1.0, 4.4520001411438, 1.24000000953674 +OCC1CO1, 17.0060005187988, 0.0, 0.0, 0.411650568246841, 11.0, 0.0, , 0.0, 1.0, 0.0, 5.0, -0.641600012779236, 2.0, 1.0, -0.861999988555908, 1.57000005245209 +OC(=N)C=C, 18.5485000610352, 5.0, 0.0, 0.269568651914597, 10.0, 3.0, , 0.0, 2.0, 0.0, 4.0, 0.519200026988983, 5.0, 1.0, 0.617999970912933, 1.57000005245209 +C[As](=O)(C)O, 15.1141004562378, 3.0, 0.0, 0.00422499980777502, 12.0, 0.0, , 0.0, 1.0, 0.0, 4.0, 0.0649999976158142, 5.0, 0.0, 0.216999992728233, 1.35000002384186 +CN(=O)=O, 8.30230045318604, 2.0, 0.0, 0.0787363573908806, 7.0, 0.0, , 0.0, 0.0, 0.0, 3.0, -0.280600011348724, 4.0, 0.0, 0.34799998998642, 1.24000000953674 +CC(=O)O.N=c1[nH]c2[nH]c3ccccc3c2cc1C, 35.451000213623, 7.0, , 0.00819025002419949, 35.0, 2.0, , 10.0, 3.0, 6.0, 20.0, -0.0904999971389771, 4.0, 0.0, , 2.45000004768372 +N=c1nc[nH][nH]1, 18.7336006164551, 5.0, 0.0, 0.782163381576538, 12.0, 0.0, , 0.0, 4.0, 0.0, 6.0, -0.884400010108948, 0.0, 0.0, 0.347000002861023, 1.24000000953674 +O=NN(C)c1ncn(C)c1C(=NC)O, 36.8414001464844, 3.0, 0.0, 0.0447745583951473, 25.0, 0.0, , 5.0, 2.0, 0.0, 14.0, -0.211600005626678, 4.0, 3.0, -0.109999999403954, 1.46000003814697 +Cc1cc(ccc1N)/N=N/c1ccccc1C, 15.226300239563, 15.0, 1.0, 0.285262823104858, 32.0, 0.0, , 12.0, 1.0, 12.0, 18.0, 0.534099996089935, 2.0, 2.0, 5.08300018310547, 2.67000007629395 +Cl.N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1, 43.4127006530762, 22.0, 0.0, 0.650603532791138, 41.0, 0.0, , 12.0, 3.0, 12.0, 24.0, -0.806599974632263, 0.0, 2.0, 4.68300008773804, 3.10999989509583 +OC(=O)c1ccc(cc1)N(=O)=O, 10.1050996780396, 12.0, 0.0, 0.0820249617099762, 17.0, 0.0, , 6.0, 1.0, 6.0, 12.0, -0.286399990320206, 3.0, 2.0, 1.91999995708466, 1.67999994754791 +N#Cc1c(Cl)c(C#N)c(Cl)c(Cl)c1Cl, 34.8596000671387, 10.0, 0.0, 9.28177165985107, 14.0, 0.0, , 6.0, 0.0, 6.0, 14.0, 3.0466001033783, 2.0, 0.0, 1.87600004673004, 1.67999994754791 +NNc1scc(n1)c1ccc(N)cc1, 20.5997009277344, 14.0, 0.0, 1.38109505176544, 24.0, 0.0, , 11.0, 4.0, 11.0, 15.0, -1.17519998550415, 2.0, 2.0, 1.28799998760223, 1.89999997615814 +Nc1ccc(C)c(N)c1, 13.9462995529175, 8.0, 0.0, 0.735820829868317, 19.0, 0.0, , 6.0, 2.0, 6.0, 9.0, -0.857800006866455, 0.0, 0.0, 0.84799998998642, 2.00999999046326 +Cl.Cl.Nc1ccccc1N, 8.44419956207275, 8.0, 0.0, 2.24940013885498, 20.0, 0.0, , 6.0, 2.0, 6.0, 8.0, -1.49979996681213, 0.0, 0.0, 1.75999999046326, 1.67999994754791 +Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1, 45.9565010070801, 7.0, 0.0, 2.52905416488647, 40.0, 5.0, , 6.0, 1.0, 6.0, 18.0, 1.59029996395111, 10.0, 6.0, 3.74799990653992, 2.77999997138977 +Cl.Cl.Cl.Cl.Nc1cc(ccc1N)c1ccc(N)c(N)c1, 16.8883991241455, 16.0, 0.0, 8.99760055541992, 38.0, 0.0, , 12.0, 4.0, 12.0, 17.0, -2.99959993362427, 0.0, 1.0, 2.68799996376038, 1.89999997615814 +CN(CC(O)CO)N=O, 32.3053016662598, 3.0, 0.0, 0.920256495475769, 19.0, 3.0, , 0.0, 2.0, 0.0, 8.0, -0.959299981594086, 9.0, 4.0, -1.65600001811981, 1.35000002384186 +CC(=Nc1ccc(cc1)c1ccc(F)cc1)O, 14.7733001708984, 15.0, 0.0, 0.166464000940323, 29.0, 2.0, , 12.0, 1.0, 12.0, 18.0, 0.407999992370605, 4.0, 2.0, 4.97399997711182, 2.67000007629395 +Clc1ccc(N)c(N)c1, 14.0598001480103, 8.0, 0.0, 0.570780277252197, 16.0, 0.0, , 6.0, 2.0, 6.0, 9.0, -0.755500018596649, 0.0, 0.0, 0.832000017166138, 1.78999996185303 +O=NN(C)c1ccc(cc1)C=Cc1ccnc2ccccc12, 24.672399520874, 21.0, 1.0, 0.208209693431854, 37.0, 2.0, , 17.0, 0.0, 16.0, 24.0, 0.456299990415573, 4.0, 4.0, 5.81799983978271, 3.0 +OC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(c2ccc(F)cc2)c2ccccc2n1C(C)C, 55.8894996643066, 17.0, 0.0, 0.251502245664597, 56.0, 7.0, , 16.0, 3.0, 15.0, 32.0, -0.501500010490417, 11.0, 8.0, 4.95800018310547, 3.44000005722046 +CC1CN(/N=C/c2ccc(o2)N(=O)=O)C(=N1)O, 36.9487991333008, 14.0, 0.0, 0.167281001806259, 27.0, 0.0, , 5.0, 1.0, 5.0, 18.0, -0.409000009298325, 2.0, 3.0, 2.05599999427795, 1.57000005245209 +ClCC(F)(F)F, 16.7623996734619, 0.0, 0.0, 3.43731594085693, 8.0, 2.0, , 0.0, 0.0, 0.0, 5.0, 1.85399997234344, 6.0, 1.0, 2.40000009536743, 1.24000000953674 +O.[Na+].[Na+].[Na+].[O-]C(=O)CN(CC(=O)[O-])CC(=O)[O-], , 3.0, 0.0, , 25.0, 2.0, , 0.0, 1.0, 0.0, 12.0, , 13.0, 6.0, -3.70099997520447, 0.910000026226044 +NN.OS(=O)(=O)O, 23.7653999328613, 5.0, 0.0, 3.41806149482727, 13.0, 0.0, , 0.0, 4.0, 0.0, 5.0, -1.84879994392395, 5.0, 0.0, -3.92799997329712, 0.689999997615814 +[Na+].[Na+].Cc1ccc(/N=N/c2c3ccc(cc3cc(c2[O-])S(=O)(=O)O)S(=O)(=O)[O-])c(C)c1, , 27.0, 0.0, , 45.0, 0.0, , 17.0, 1.0, 16.0, 31.0, , 3.0, 4.0, 4.11800003051758, 2.00999999046326 +OC1=NCCN1N=Cc1ccc(o1)N(=O)=O, 32.2709999084473, 14.0, 0.0, 0.260508149862289, 24.0, 0.0, , 5.0, 1.0, 5.0, 17.0, -0.510399997234344, 2.0, 3.0, 1.52999997138977, 1.46000003814697 +CC(=O)OC=C, 21.1049995422363, 5.0, 0.0, 0.0110880900174379, 12.0, 2.0, , 0.0, 0.0, 0.0, 5.0, 0.10530000180006, 6.0, 2.0, 0.694000005722046, 1.67999994754791 +CCOc1ccc(cc1)NC(=N)O, 22.5870990753174, 11.0, 0.0, 0.0154008101671934, 25.0, 2.0, , 6.0, 3.0, 6.0, 13.0, 0.124099999666214, 4.0, 4.0, 2.53900003433228, 2.00999999046326 +CC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C, 105.91429901123, 10.0, 1.0, 17.3388957977295, 56.0, 9.0, , 0.0, 0.0, 0.0, 24.0, 4.16400003433228, 15.0, 7.0, 6.89799976348877, 3.66000008583069 +COc1cccc(O)c1O, 12.4449996948242, 9.0, 0.0, 0.945561766624451, 18.0, 0.0, , 6.0, 2.0, 6.0, 10.0, -0.972400009632111, 2.0, 1.0, 0.855000019073486, 1.89999997615814 +CN(C)Nc1scc(n1)c1ccc(o1)N(=O)=O, 29.889799118042, 15.0, 0.0, 0.0350812897086143, 27.0, 0.0, , 10.0, 1.0, 10.0, 18.0, 0.187299996614456, 4.0, 4.0, 1.76800000667572, 1.57000005245209 +N.O=[N+]N([O-])c1ccccc1, 8.65709972381592, 10.0, 0.0, 5.53096342086792, 20.0, 0.0, , 6.0, 1.0, 6.0, 10.0, -2.35179996490479, 4.0, 2.0, 1.77799999713898, 1.57000005245209 +Cc1cccc(C)c1, 11.0041999816895, 6.0, 0.0, 1.64865601062775, 18.0, 0.0, , 6.0, 0.0, 6.0, 8.0, 1.28400003910065, 0.0, 0.0, 4.70800018310547, 2.33999991416931 +[Zn+2].CN(C)C(=S)[S-].CN(C)C(=S)[S-], , 4.0, 0.0, , 25.0, 0.0, , 0.0, 0.0, 0.0, 10.0, , 6.0, 2.0, 0.741999983787537, 1.35000002384186 +CCCCCCCCCCCCN(C)N=O, 54.0806999206543, 3.0, 2.0, 8.00097751617432, 44.0, 12.0, , 0.0, 0.0, 0.0, 15.0, -2.82859992980957, 16.0, 12.0, 5.6269998550415, 2.55999994277954 +C=CC#N, 16.2707004547119, 4.0, 0.0, 0.403860241174698, 7.0, 3.0, , 0.0, 0.0, 0.0, 3.0, 0.635500013828278, 4.0, 0.0, 0.319999992847443, 1.67999994754791 +O=NN(C)C(=N)NN(=O)=O, 25.9393005371094, 9.0, 0.0, 0.00026569000328891, 15.0, 0.0, , 0.0, 2.0, 0.0, 9.0, -0.0163000002503395, 10.0, 4.0, 0.47299998998642, 0.800000011920929 +O=NN1C(C)SC(C)SC1C, 49.611499786377, 3.0, 0.0, 6.18666124343872, 23.0, 0.0, , 0.0, 0.0, 0.0, 11.0, 2.48729991912842, 2.0, 1.0, 1.8289999961853, 1.57000005245209 +O=NN(C)CCCC(O)c1cccnc1, 30.8516998291016, 6.0, 0.0, 1.18069958686829, 30.0, 4.0, , 6.0, 1.0, 6.0, 15.0, -1.08659994602203, 9.0, 6.0, 0.648000001907349, 2.00999999046326 +CC(=Nc1scc(n1)c1ccc(o1)N(=O)=O)O, 26.1991996765137, 16.0, 0.0, 0.101251237094402, 24.0, 2.0, , 10.0, 1.0, 10.0, 18.0, 0.318199992179871, 4.0, 3.0, 1.75300002098083, 1.57000005245209 +CCN=N(=O)C, 19.1630992889404, 3.0, 0.0, 0.409728020429611, 14.0, 2.0, , 0.0, 0.0, 0.0, 5.0, -0.640100002288818, 6.0, 1.0, 0.488999992609024, 1.46000003814697 +Clc1c(O)c(Cl)c(Cl)c(Cl)c1Cl, 30.642599105835, 7.0, 0.0, 10.635425567627, 13.0, 0.0, , 6.0, 1.0, 6.0, 12.0, 3.26119995117188, 0.0, 0.0, 2.31299996376038, 1.46000003814697 +OCC1O[C@H](C[C@@H]1O)n1cnc2c(S)nc(=N)[nH]c12, 50.312198638916, 4.0, 0.0, 1.28323578834534, 34.0, 0.0, , 5.0, 6.0, 0.0, 21.0, -1.1327999830246, 2.0, 2.0, -0.122000001370907, 1.57000005245209 +O=NN(C)c1ccccn1, 14.3537998199463, 9.0, 0.0, 0.000132250002934597, 17.0, 0.0, , 6.0, 0.0, 6.0, 10.0, -0.0115000000223517, 4.0, 2.0, 1.16100001335144, 1.67999994754791 +CCCCOCCOCCOCc1cc2OCOc2cc1CCC, 66.0001983642578, 8.0, 1.0, 1.94435131549835, 54.0, 4.0, , 6.0, 0.0, 6.0, 25.0, -1.3944000005722, 12.0, 13.0, 3.76500010490417, 3.0 +O=NN1CCC(O)C1, 26.9556007385254, 3.0, 0.0, 0.790854513645172, 16.0, 0.0, , 0.0, 1.0, 0.0, 8.0, -0.889299988746643, 2.0, 1.0, -0.569999992847443, 1.46000003814697 +C[As](=O)(C)C, 18.5330009460449, 1.0, 0.0, 0.0804289579391479, 14.0, 0.0, , 0.0, 0.0, 0.0, 4.0, 0.283600002527237, 5.0, 0.0, 0.40200001001358, 1.57000005245209 +CC(=Nc1ccc2c3ccccc3C(=O)c2c1)O, 19.2467994689941, 17.0, 0.0, 0.112560249865055, 29.0, 2.0, , 12.0, 1.0, 12.0, 20.0, -0.335500001907349, 4.0, 1.0, 4.04500007629395, 2.77999997138977 +O=NN(C)C(C)C(O)c1ccccc1, 29.6128997802734, 6.0, 0.0, 0.271753698587418, 28.0, 3.0, , 6.0, 1.0, 6.0, 14.0, -0.52130001783371, 8.0, 4.0, 2.4210000038147, 2.11999988555908 +O=N(=O)c1ccc(o1)c1csc(n1)N=C(O)C(F)(F)F, 27.209400177002, 16.0, 0.0, 1.97796094417572, 24.0, 2.0, , 10.0, 1.0, 10.0, 21.0, 1.40639996528625, 7.0, 4.0, 2.45199990272522, 1.24000000953674 +Cl.CC[C@H](OC(=O)C)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1, 54.9981994628906, 6.0, 1.0, 0.208848997950554, 59.0, 7.0, , 12.0, 0.0, 12.0, 27.0, -0.456999987363815, 14.0, 9.0, 9.10599994659424, 3.54999995231628 +OC(=N)N(CCF)N=O, 27.4314994812012, 6.0, 0.0, 0.682110786437988, 15.0, 2.0, , 0.0, 2.0, 0.0, 8.0, 0.825900018215179, 9.0, 4.0, 0.479000002145767, 1.12999999523163 +FC=C, 10.1890001296997, 2.0, 0.0, 0.294957607984543, 6.0, 0.0, , 0.0, 0.0, 0.0, 2.0, 0.543099999427795, 3.0, 0.0, 1.08800005912781, 1.57000005245209 +COc1ccc2nc([nH]c2c1)S(=O)Cc1ncc(C)c(OC)c1C, 39.5131988525391, 9.0, 0.0, 0.449972629547119, 42.0, 0.0, , 16.0, 2.0, 12.0, 26.0, 0.670799970626831, 3.0, 5.0, 1.09800004959106, 2.55999994277954 +FCC(F)(F)F, 12.0193004608154, 0.0, 0.0, 2.52619242668152, 8.0, 2.0, , 0.0, 0.0, 0.0, 5.0, 1.58940005302429, 6.0, 1.0, 2.26300001144409, 1.24000000953674 +OC(=O)/C=C/c1ccc(O)c(O)c1, 22.5919990539551, 13.0, 0.0, 0.638880491256714, 21.0, 3.0, , 6.0, 3.0, 6.0, 13.0, -0.799300014972687, 5.0, 2.0, 1.14100003242493, 2.00999999046326 +CC1CN1P(=O)(N1CC1C)N1CC1C, 56.4845008850098, 5.0, 0.0, 2.86387920379639, 32.0, 0.0, , 0.0, 0.0, 0.0, 16.0, -1.69229996204376, 1.0, 3.0, 0.188999995589256, 1.89999997615814 +Brc1c(Br)c(Oc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c1Br, 87.6100997924805, 13.0, 1.0, 76.281005859375, 23.0, 0.0, , 12.0, 0.0, 12.0, 24.0, 8.73390007019043, 0.0, 2.0, 9.02400016784668, 1.57000005245209 +OC(=O)C(C)(C)Oc1ccc(cc1)C1CC1(Cl)Cl, 44.3660011291504, 7.0, 0.0, 1.53041636943817, 32.0, 3.0, , 6.0, 1.0, 6.0, 19.0, 1.23710000514984, 7.0, 4.0, 3.59400010108948, 2.33999991416931 +CCC(CC)N(=O)=O, 23.8108997344971, 2.0, 0.0, 0.465806245803833, 19.0, 5.0, , 0.0, 0.0, 0.0, 7.0, -0.682500004768372, 8.0, 3.0, 1.442999958992, 1.67999994754791 +Cl.Cc1cccc(N)c1, 9.72420024871826, 7.0, 0.0, 0.0116424104198813, 19.0, 0.0, , 6.0, 1.0, 6.0, 8.0, -0.107900001108646, 0.0, 0.0, 2.81200003623962, 2.00999999046326 +ClCC(Cl)CCl, 29.6690998077393, 0.0, 0.0, 4.8651123046875, 11.0, 3.0, , 0.0, 0.0, 0.0, 5.0, 2.2056999206543, 6.0, 2.0, 2.37899994850159, 1.46000003814697 +C/C=C\C=O, 22.2698993682861, 4.0, 0.0, 0.369907230138779, 11.0, 4.0, , 0.0, 0.0, 0.0, 4.0, 0.608200013637543, 5.0, 1.0, 0.816999971866608, 1.78999996185303 +Cl.ClCc1cccnc1, 10.3277997970581, 6.0, 0.0, 0.571384787559509, 16.0, 0.0, , 6.0, 0.0, 6.0, 8.0, 0.755900025367737, 2.0, 1.0, 2.3659999370575, 1.78999996185303 +[Zn+2].[S-]C(=NCCN=C(S)S)[S-], , 4.0, 0.0, , 17.0, 2.0, , 0.0, 0.0, 0.0, 9.0, , 10.0, 3.0, 0.0500000007450581, 1.12999999523163 +[Na+].[Na+].Cc1cc(C)c(cc1/N=N/c1cc(c2ccccc2c1[O-])S(=O)(=O)O)S(=O)(=O)[O-], , 27.0, 0.0, , 45.0, 0.0, , 17.0, 1.0, 16.0, 31.0, , 3.0, 4.0, 2.83100008964539, 2.00999999046326 +Oc1cc(O)c2c(c1)oc(c1ccc(O)c(O)c1)c(O)c2=O, 26.5088005065918, 11.0, 0.0, 8.56674385070801, 34.0, 0.0, , 12.0, 5.0, 12.0, 24.0, -2.92689990997314, 0.0, 1.0, 0.0280000008642673, 2.33999991416931 +O=NN(C)C(=O)c1ccccc1, 19.2952995300293, 11.0, 0.0, 0.0182249993085861, 20.0, 0.0, , 6.0, 0.0, 6.0, 12.0, -0.135000005364418, 6.0, 3.0, 2.46199989318848, 1.89999997615814 +CC1OC(C)OC(C1)OC(=O)C, 38.7957992553711, 3.0, 0.0, 0.00504099996760488, 26.0, 0.0, , 0.0, 0.0, 0.0, 12.0, -0.0710000023245811, 4.0, 2.0, 1.24000000953674, 1.89999997615814 +OC(=O)CSc1nc(Cl)cc(=Nc2cccc(C)c2C)[nH]1, 59.7943992614746, 9.0, 0.0, 3.82241606712341, 39.0, 2.0, , 6.0, 3.0, 6.0, 22.0, 1.95510005950928, 5.0, 4.0, 2.97399997711182, 2.23000001907349 +CC1=CC(=O)CC(C)(C)C1, 42.6464004516602, 4.0, 0.0, 3.79821109771729, 24.0, 0.0, , 0.0, 0.0, 0.0, 10.0, 1.94889998435974, 0.0, 0.0, 1.98199999332428, 2.33999991416931 +Oc1ccc2OCOc2c1, 10.0367002487183, 9.0, 0.0, 0.582168996334076, 16.0, 0.0, , 6.0, 1.0, 6.0, 11.0, -0.763000011444092, 0.0, 0.0, 0.871999979019165, 1.89999997615814 +O=NN1CC(C)N(C)C(C)C1, 45.269401550293, 3.0, 0.0, 0.000712890003342181, 26.0, 0.0, , 0.0, 0.0, 0.0, 11.0, 0.0266999993473291, 2.0, 1.0, 0.517000019550323, 1.78999996185303 +COc1ccccc1N(=O)=O, 10.2016000747681, 10.0, 0.0, 0.00968256033957005, 18.0, 0.0, , 6.0, 0.0, 6.0, 11.0, -0.0983999967575073, 2.0, 2.0, 2.23900008201599, 1.78999996185303 +Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl, 33.6935997009277, 6.0, 0.0, 19.9433689117432, 12.0, 0.0, , 6.0, 0.0, 6.0, 12.0, 4.4657998085022, 0.0, 0.0, 3.37199997901917, 1.46000003814697 +CN=C(O)Oc1cccc2ccccc12, 15.2441997528076, 14.0, 0.0, 0.0553190410137177, 26.0, 0.0, , 11.0, 1.0, 10.0, 16.0, 0.235200002789497, 5.0, 2.0, 4.6729998588562, 2.45000004768372 +ClCCN(=O)(C)CCCl, 36.5657997131348, 1.0, 0.0, 0.687738478183746, 20.0, 2.0, , 0.0, 0.0, 0.0, 8.0, 0.829299986362457, 9.0, 4.0, 0.703000009059906, 1.57000005245209 +ClCCN(CCCl)c1ccc(CCCC(=O)O)cc1, 52.5234985351562, 7.0, 0.0, 1.24902975559235, 38.0, 4.0, , 6.0, 1.0, 6.0, 19.0, 1.11759996414185, 7.0, 9.0, 4.29199981689453, 2.45000004768372 +C1C=CCON1N=O, 30.0191993713379, 4.0, 0.0, 0.0497736111283302, 14.0, 0.0, , 0.0, 0.0, 0.0, 8.0, 0.223100006580353, 1.0, 1.0, 0.449000000953674, 1.46000003814697 +O=C(Nc1ccc2c(c1)Cc1ccccc21)C(F)(F)F, 18.4771003723145, 15.0, 1.0, 0.845480263233185, 30.0, 2.0, , 12.0, 1.0, 12.0, 22.0, 0.91949999332428, 7.0, 3.0, 5.91900014877319, 2.55999994277954 +OCC(=O)C12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@]21C, 110.515899658203, 6.0, 0.0, 0.435468018054962, 62.0, 2.0, , 0.0, 2.0, 0.0, 35.0, -0.659900009632111, 4.0, 2.0, 1.22399997711182, 3.32999992370605 +Cl.Cl.Cl.Cc1ccc(cn1)Cc1c[nH]c(=NCCSCc2ccc(CN(C)C)o2)nc1O, 77.3098983764648, 6.0, 0.0, 0.0210540108382702, 66.0, 2.0, , 11.0, 3.0, 11.0, 31.0, 0.145099997520447, 5.0, 9.0, 4.61899995803833, 2.55999994277954 +Oc1c(O)cc(O)c2C(=O)c3ccccc3C(=O)c12, 18.385799407959, 19.0, 0.0, 3.64237213134766, 27.0, 0.0, , 12.0, 3.0, 12.0, 21.0, -1.90849995613098, 0.0, 0.0, 1.19200003147125, 2.45000004768372 +COc1cc2OC3OC=CC3c2c2oc(=O)c3C(=O)CCc3c12, 53.9277992248535, 11.0, 0.0, 0.68989634513855, 37.0, 0.0, , 6.0, 0.0, 6.0, 27.0, -0.830600023269653, 2.0, 1.0, 0.700999975204468, 2.67000007629395 +c1cc(OCC2OC2)cc(c1)OCC1OC1, 32.1209983825684, 8.0, 0.0, 0.449972629547119, 30.0, 0.0, , 6.0, 0.0, 6.0, 18.0, -0.670799970626831, 2.0, 6.0, 1.182000041008, 2.33999991416931 +Clc1ccccc1, 5.61560010910034, 6.0, 0.0, 0.553982496261597, 12.0, 0.0, , 6.0, 0.0, 6.0, 7.0, 0.744300007820129, 0.0, 0.0, 3.1029999256134, 2.00999999046326 +COc1c2oc(=O)ccc2cc2ccoc12, 24.6411991119385, 11.0, 0.0, 0.0399200394749641, 26.0, 0.0, , 10.0, 0.0, 6.0, 18.0, -0.199799999594688, 2.0, 1.0, 1.43499994277954, 2.33999991416931 +O=N(=O)c1cccc2cccnc12, 2.88579988479614, 13.0, 0.0, 0.00217155995778739, 19.0, 0.0, , 11.0, 0.0, 10.0, 14.0, -0.0465999990701675, 3.0, 1.0, 2.7039999961853, 2.00999999046326 +BrCC(Br)COP(=O)(OCC(Br)CBr)OCC(Br)CBr, 101.070198059082, 5.0, 2.0, 26.5482559204102, 35.0, 3.0, , 0.0, 0.0, 0.0, 19.0, 5.15250015258789, 20.0, 12.0, 5.55000019073486, 1.24000000953674 +C=Cc1ccccc1, 10.1471996307373, 8.0, 0.0, 0.500556230545044, 16.0, 2.0, , 6.0, 0.0, 6.0, 8.0, 0.707499980926514, 2.0, 1.0, 4.9539999961853, 2.33999991416931 +CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](N=C(O)[C@H]3CN(C)[C@@H]4Cc5c(Br)[nH]c6cccc(C4=C3)c56)(C(C)C)C(=O)N12.CS(=O)(=O)O, 142.875106811523, 9.0, , 0.0021068099886179, 91.0, 3.0, , 10.0, 3.0, 6.0, 53.0, 0.0458999983966351, 5.0, 5.0, , 3.44000005722046 +Cc1ccc2cc3c4ccccc4ccc3c3CCc1c23, 15.2328996658325, 18.0, 1.0, 0.58798223733902, 37.0, 0.0, , 21.0, 0.0, 18.0, 25.0, 0.766799986362457, 0.0, 0.0, 10.3190002441406, 3.76999998092651 +Cl.CCn1c2ccc(N)cc2c2ccccc12, 17.1105995178223, 14.0, 0.0, 0.147456005215645, 32.0, 2.0, , 15.0, 1.0, 12.0, 18.0, -0.38400000333786, 2.0, 1.0, 4.01100015640259, 2.67000007629395 +C=CCc1ccc2OCOc2c1, 22.3738994598389, 8.0, 0.0, 0.527076005935669, 22.0, 3.0, , 6.0, 0.0, 6.0, 13.0, 0.726000010967255, 3.0, 2.0, 2.9300000667572, 2.33999991416931 +Nc1ccc(cc1)Oc1ccc(Cl)cc1, 11.4568004608154, 14.0, 0.0, 0.0255040898919106, 25.0, 0.0, , 12.0, 1.0, 12.0, 16.0, -0.159700006246567, 0.0, 2.0, 3.75, 2.45000004768372 +CCCCN(N=O)CCCCO, 42.9034004211426, 3.0, 0.0, 2.68959999084473, 30.0, 4.0, , 0.0, 1.0, 0.0, 11.0, -1.63999998569489, 12.0, 8.0, 1.08200001716614, 1.89999997615814 +[Na+].[O-]c1ccccc1c1ccccc1, , 13.0, 1.0, , 23.0, 0.0, , 12.0, 0.0, 12.0, 14.0, , 0.0, 1.0, 5.06300020217896, 2.55999994277954 +ClC#CCl, 20.1837997436523, 2.0, 0.0, 0.94322943687439, 4.0, 2.0, , 0.0, 0.0, 0.0, 3.0, 0.971199989318848, 4.0, 0.0, 1.98599994182587, 1.46000003814697 +Cc1csc(NN=CO)n1, 26.6548004150391, 9.0, 0.0, 0.210864633321762, 17.0, 0.0, , 5.0, 3.0, 5.0, 10.0, 0.459199994802475, 4.0, 2.0, 1.99699997901917, 1.46000003814697 +Oc1ccccc1c1ccccc1, 2.56459999084473, 13.0, 1.0, 0.211876094341278, 23.0, 0.0, , 12.0, 1.0, 12.0, 14.0, -0.460299998521805, 0.0, 1.0, 5.06300020217896, 2.67000007629395 +[Na+].[O-]C1=NS(=O)(=O)c2ccccc12, , 12.0, 0.0, , 17.0, 0.0, , 6.0, 0.0, 6.0, 13.0, , 0.0, 0.0, 1.26800000667572, 1.57000005245209 +O=NN(C)CCc1ccccc1, 23.5177993774414, 6.0, 0.0, 0.0653824880719185, 24.0, 2.0, , 6.0, 0.0, 6.0, 12.0, 0.255699992179871, 6.0, 4.0, 3.41300010681152, 2.11999988555908 +O=NN1CCCCCCCCCCCC1, 47.1974983215332, 3.0, 0.0, 8.82446479797363, 39.0, 0.0, , 0.0, 0.0, 0.0, 15.0, -2.97059988975525, 2.0, 1.0, 4.59000015258789, 2.45000004768372 +Cl.Nc1ccc(cc1)c1ccccc1, 4.22209978103638, 13.0, 1.0, 0.562350034713745, 26.0, 0.0, , 12.0, 1.0, 12.0, 14.0, -0.749899983406067, 0.0, 1.0, 5.7189998626709, 2.55999994277954 +Cl.Cl.COc1cc(ccc1N)c1ccc(N)c(OC)c1, 23.0757999420166, 16.0, 0.0, 2.57089161872864, 38.0, 0.0, , 12.0, 2.0, 12.0, 19.0, -1.60339999198914, 2.0, 3.0, 2.83599996566772, 2.33999991416931 +OCc1[nH]n(C)c(=NCCCOc2cccc(CN3CCCCC3)c2)n1, 70.1884002685547, 7.0, 0.0, 6.56999444961548, 57.0, 3.0, , 6.0, 3.0, 6.0, 28.0, -2.56319999694824, 5.0, 8.0, 2.18799996376038, 2.77999997138977 +Cc1cc(N)c(C)cc1C, 20.7283992767334, 7.0, 0.0, 1.38321125507355, 23.0, 0.0, , 6.0, 1.0, 6.0, 10.0, 1.17610001564026, 0.0, 0.0, 2.73499989509583, 2.33999991416931 +O=NN(C)C(=NCCC[C@H](N)C(=O)O)O, 47.9440994262695, 6.0, 0.0, 2.28040194511414, 29.0, 5.0, , 0.0, 3.0, 0.0, 14.0, -1.51010000705719, 15.0, 7.0, -3.08800005912781, 1.35000002384186 +O=NN(C)c1ccc(F)cc1, 15.226300239563, 9.0, 0.0, 0.219211235642433, 18.0, 0.0, , 6.0, 0.0, 6.0, 11.0, 0.468199998140335, 4.0, 2.0, 2.01600003242493, 1.78999996185303 +CCOC(=O)N(CC)N=O, 34.9309005737305, 6.0, 0.0, 1.03815722465515, 20.0, 2.0, , 0.0, 0.0, 0.0, 9.0, 1.01890003681183, 10.0, 5.0, 0.732999980449677, 1.46000003814697 +CN(N=O)C(=N)O, 22.8313007354736, 6.0, 0.0, 0.180880084633827, 12.0, 0.0, , 0.0, 2.0, 0.0, 6.0, 0.425300002098083, 7.0, 2.0, -0.149000003933907, 1.12999999523163 +CC(=Nc1ccc(cc1)/N=N/c1cc(C)ccc1O)O, 21.9675006866455, 18.0, 0.0, 0.0120999999344349, 35.0, 2.0, , 12.0, 2.0, 12.0, 21.0, 0.109999999403954, 4.0, 3.0, 4.87099981307983, 2.55999994277954 +OCCOCCO, 25.5970993041992, 0.0, 0.0, 1.05740094184875, 17.0, 2.0, , 0.0, 2.0, 0.0, 6.0, -1.02830004692078, 7.0, 4.0, -1.39800000190735, 1.57000005245209 +Cl.N=c1ccc(/N=N/c2ccccc2)c(N)[nH]1, 26.8635005950928, 8.0, 0.0, 2.28010010719299, 33.0, 0.0, , 6.0, 3.0, 6.0, 17.0, -1.50999999046326, 2.0, 2.0, 3.54699993133545, 2.00999999046326 +Cn1ccnc1S, 17.2863006591797, 0.0, 0.0, 0.392502248287201, 13.0, 0.0, , 5.0, 1.0, 0.0, 7.0, 0.626500010490417, 0.0, 0.0, 0.552999973297119, 1.57000005245209 +NN, 10.5682001113892, 2.0, 0.0, 1.4184809923172, 6.0, 0.0, , 0.0, 2.0, 0.0, 1.0, -1.19099998474121, 1.0, 0.0, -2.16400003433228, 1.24000000953674 +FC(=C(F)F)F, 12.4054002761841, 2.0, 0.0, 1.64249861240387, 6.0, 2.0, , 0.0, 0.0, 0.0, 5.0, 1.28159999847412, 6.0, 0.0, 1.182000041008, 1.24000000953674 +CN(C)c1ccc(/N=N/c2ccccc2)cc1, 14.2913999557495, 15.0, 1.0, 0.0474368408322334, 32.0, 0.0, , 12.0, 0.0, 12.0, 18.0, 0.217800006270409, 3.0, 3.0, 5.48799991607666, 2.67000007629395 +CN(C)c1ccccc1, 14.2913999557495, 7.0, 0.0, 0.0474368408322334, 20.0, 0.0, , 6.0, 0.0, 6.0, 9.0, 0.217800006270409, 3.0, 1.0, 2.60599994659424, 2.23000001907349 +Clc1cc(Cl)c(O)c(Cl)c1, 19.4113998413086, 7.0, 0.0, 3.14211082458496, 13.0, 0.0, , 6.0, 1.0, 6.0, 10.0, 1.77260005474091, 0.0, 0.0, 2.12100005149841, 1.67999994754791 +C=CC(O)c1ccc2OCOc2c1, 23.5818004608154, 8.0, 0.0, 0.011214810423553, 23.0, 3.0, , 6.0, 1.0, 6.0, 14.0, -0.105899997055531, 4.0, 2.0, 1.53299999237061, 2.23000001907349 +Nc1ccc(cc1)Sc1ccc(N)cc1, 16.237699508667, 7.0, 0.0, 0.826644659042358, 27.0, 0.0, , 12.0, 2.0, 12.0, 16.0, -0.909200012683868, 0.0, 2.0, 2.95499992370605, 2.45000004768372 +OC(=N)N(CC=C)N=O, 31.9939994812012, 6.0, 0.0, 1.08597242832184, 16.0, 3.0, , 0.0, 2.0, 0.0, 8.0, 1.04209995269775, 9.0, 4.0, 0.465999990701675, 1.35000002384186 +CCN(N=O)CC(F)(F)F, 29.7943992614746, 3.0, 0.0, 1.81872200965881, 17.0, 2.0, , 0.0, 0.0, 0.0, 9.0, 1.34860002994537, 10.0, 4.0, 1.57299995422363, 1.24000000953674 +Cl.Cc1cc(N)c(C)cc1C, 20.7283992767334, 7.0, 0.0, 1.38321125507355, 25.0, 0.0, , 6.0, 1.0, 6.0, 10.0, 1.17610001564026, 0.0, 0.0, 3.24699997901917, 2.23000001907349 +c1ccc(cc1)OCC1OC1, 16.0604991912842, 7.0, 0.0, 0.11249315738678, 21.0, 0.0, , 6.0, 0.0, 6.0, 12.0, -0.335399985313416, 2.0, 3.0, 2.20000004768372, 2.23000001907349 +COc1cc2c(cc1N)oc1ccccc21, 13.1569995880127, 15.0, 0.0, 0.913553655147552, 27.0, 0.0, , 15.0, 1.0, 12.0, 18.0, -0.955799996852875, 2.0, 1.0, 2.58899998664856, 2.55999994277954 +O=NN(C)C, 20.050500869751, 3.0, 0.0, 0.0082446401938796, 11.0, 0.0, , 0.0, 0.0, 0.0, 4.0, 0.0908000022172928, 5.0, 1.0, -0.275000005960464, 1.35000002384186 +COc1ccc(cc1OC1CCCC1)C(=O)N=c1c(Cl)c[nH]cc1Cl, 65.9250030517578, 12.0, 0.0, 2.26924085617065, 47.0, 0.0, , 6.0, 1.0, 6.0, 27.0, -1.50639998912811, 3.0, 5.0, 2.60500001907349, 2.67000007629395 +Cl.CN(C)CCN(Cc1cccs1)c1ccccn1, 39.119499206543, 7.0, 0.0, 0.733420968055725, 39.0, 2.0, , 11.0, 0.0, 11.0, 19.0, 0.856400012969971, 7.0, 6.0, 3.46199989318848, 2.45000004768372 +C=C/C/1=C\[C@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CC[N+]3(C)CC[C@@H](OC1=O)C23[O-], 97.6578979492188, 7.0, 0.0, 1.30599188804626, 56.0, 2.0, , 0.0, 0.0, 0.0, 31.0, -1.14279997348785, 4.0, 3.0, 0.328000009059906, 2.89000010490417 +ClC(Cl)(Cl)Cl, 26.8490009307861, 0.0, 0.0, 12.8493576049805, 5.0, 0.0, , 0.0, 0.0, 0.0, 4.0, 3.58459997177124, 5.0, 0.0, 2.86400008201599, 1.12999999523163 +CCOC(=N)O, 19.8181991577148, 4.0, 0.0, 0.675519585609436, 13.0, 2.0, , 0.0, 2.0, 0.0, 5.0, 0.821900010108948, 6.0, 2.0, 0.920000016689301, 1.46000003814697 +O=NN(C)c1ccccc1, 14.3537998199463, 9.0, 0.0, 0.000132250002934597, 18.0, 0.0, , 6.0, 0.0, 6.0, 10.0, -0.0115000000223517, 4.0, 2.0, 2.26799988746643, 1.89999997615814 +OCC(=O)[C@@]1(O)CC[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)CC12C, 97.1956024169922, 6.0, 0.0, 0.735649287700653, 54.0, 2.0, , 0.0, 3.0, 0.0, 29.0, -0.857699990272522, 4.0, 2.0, 1.02100002765656, 3.22000002861023 +COc1ccc(O)cc1, 9.88039970397949, 8.0, 0.0, 0.262246400117874, 17.0, 0.0, , 6.0, 1.0, 6.0, 9.0, -0.512099981307983, 2.0, 1.0, 1.38900005817413, 2.00999999046326 +Cc1cc(C)nc(n1)c1ccc(o1)N(=O)=O, 15.9699001312256, 14.0, 0.0, 0.46009087562561, 25.0, 0.0, , 11.0, 0.0, 11.0, 17.0, 0.678300023078918, 2.0, 2.0, 2.51799988746643, 1.89999997615814 +O=C1c2ccccc2C(=O)c2c1ccc(C)c2N, 20.4162006378174, 17.0, 0.0, 0.403860241174698, 29.0, 0.0, , 12.0, 1.0, 12.0, 20.0, -0.635500013828278, 0.0, 0.0, 2.73399996757507, 2.77999997138977 +Cc1ncc(N(=O)=O)n1C, 17.3791999816895, 8.0, 0.0, 0.0144480401650071, 17.0, 0.0, , 5.0, 1.0, 5.0, 10.0, 0.120200000703335, 2.0, 1.0, 0.726000010967255, 1.46000003814697 +COc1cc(ccc1c1nc2cnccc2[nH]1)S(=O)C, 22.1777000427246, 9.0, 0.0, 0.22155849635601, 32.0, 0.0, , 16.0, 2.0, 12.0, 22.0, -0.470699995756149, 2.0, 3.0, 0.686999976634979, 2.33999991416931 +CCN(=O)=NC, 19.1630992889404, 3.0, 0.0, 0.409728020429611, 14.0, 2.0, , 0.0, 0.0, 0.0, 5.0, -0.640100002288818, 6.0, 1.0, -0.0230000000447035, 1.46000003814697 +Clc1ccc(Cl)cc1, 11.2312002182007, 6.0, 0.0, 2.21592998504639, 12.0, 0.0, , 6.0, 0.0, 6.0, 8.0, 1.48860001564026, 0.0, 0.0, 2.98799991607666, 1.89999997615814 +CCBr, 18.589599609375, 0.0, 0.0, 1.54132223129272, 8.0, 2.0, , 0.0, 0.0, 0.0, 2.0, 1.24150002002716, 3.0, 0.0, 1.73599994182587, 1.57000005245209 +O=NN1CC(C)N(C(C)C1)C(=O)c1ccccc1, 44.1161994934082, 9.0, 0.0, 0.523596942424774, 35.0, 0.0, , 6.0, 0.0, 6.0, 19.0, -0.723599970340729, 2.0, 3.0, 3.05200004577637, 2.33999991416931 +[Cd+2].[O-]S(=O)(=O)[O-], , 5.0, 0.0, , 6.0, 0.0, , 0.0, 0.0, 0.0, 4.0, , 5.0, 0.0, -1.76400005817413, 0.800000011920929 +NNc1scc(n1)c1ccc(cc1)N(=O)=O, 19.2633991241455, 16.0, 0.0, 0.222689613699913, 24.0, 0.0, , 11.0, 3.0, 11.0, 17.0, -0.47189998626709, 2.0, 3.0, 2.20499992370605, 1.67999994754791 +[OH-].[OH-].O.O.O.O.O.[Cr].[Cr].[Na+].[Na+], , 0.0, 0.0, , 23.0, 0.0, , 0.0, 5.0, 0.0, 0.0, , 0.0, 0.0, -3.26900005340576, 0.25 +C=CC=C, 20.2943992614746, 4.0, 0.0, 2.00222492218018, 10.0, 4.0, , 0.0, 0.0, 0.0, 3.0, 1.41499996185303, 4.0, 1.0, 1.9559999704361, 1.89999997615814 +COc1ccc(cc1)CN(CCN(C)C)c1ccccn1.OC(=O)/C=C\C(=O)O, 63.2487983703613, 8.0, 0.0, 0.000125439997646026, 56.0, 4.0, , 12.0, 2.0, 12.0, 29.0, -0.0111999996006489, 8.0, 9.0, 2.76699995994568, 2.89000010490417 +Cl.Nc1ccc(Cl)cc1, 9.83769989013672, 7.0, 0.0, 3.13599994115066e-05, 16.0, 0.0, , 6.0, 1.0, 6.0, 8.0, -0.00559999980032444, 0.0, 0.0, 2.37400007247925, 1.78999996185303 +Clc1cc2Oc3cc(Cl)c(Cl)c(Cl)c3Oc2c(Cl)c1Cl, 36.9318008422852, 14.0, 0.0, 17.2856369018555, 22.0, 0.0, , 12.0, 0.0, 12.0, 22.0, 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2.0, , 0.0, 0.0, 0.0, 27.0, 0.554099977016449, 4.0, 2.0, 3.77500009536743, 3.44000005722046 +BrC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CBr, 50.472599029541 50.472599029541, 0.0 0.0, 0.0 0.0, 0.0585639998316765 0.0585639998316765, 24.0 24.0, 6.0 6.0, , 0.0 0.0, 4.0 4.0, 0.0 0.0, 11.0 11.0, -0.241999998688698 -0.241999998688698, 12.0 12.0, 5.0 5.0, -0.272000014781952 -0.272000014781952, 1.46000003814697 1.46000003814697 +CNNCc1ccc(cc1)C(=O)NC(C)C, 39.6456985473633, 9.0, 0.0, 1.71479022502899, 35.0, 0.0, , 6.0, 3.0, 6.0, 16.0, -1.30949997901917, 6.0, 6.0, 2.76900005340576, 2.33999991416931 +CCCCN(N=O)CCCC, 41.5252990722656, 3.0, 0.0, 1.29960000514984, 29.0, 4.0, , 0.0, 0.0, 0.0, 10.0, -1.13999998569489, 11.0, 7.0, 2.42499995231628, 2.00999999046326 +Cl.CNNCc1ccc(cc1)C(=O)NC(C)C, 39.6456985473633, 9.0, 0.0, 1.71479022502899, 37.0, 0.0, , 6.0, 3.0, 6.0, 16.0, -1.30949997901917, 6.0, 6.0, 3.28099989891052, 2.23000001907349 +CC1CC(=O)O1, 20.1375007629395, 3.0, 0.0, 0.00306916004046798, 12.0, 0.0, , 0.0, 0.0, 0.0, 6.0, -0.0553999990224838, 0.0, 0.0, 0.321000009775162, 1.67999994754791 +Cc1ccccc1, 5.50209999084473, 6.0, 0.0, 0.412164002656937, 15.0, 0.0, , 6.0, 0.0, 6.0, 7.0, 0.642000019550323, 0.0, 0.0, 4.38500022888184, 2.23000001907349 +O=NN1CCCCO1, 25.5237998962402, 4.0, 0.0, 0.673548519611359, 16.0, 0.0, , 0.0, 0.0, 0.0, 8.0, -0.820699989795685, 2.0, 1.0, 0.564999997615814, 1.46000003814697 +COC12C3N[C@H]3CN2C2=C(C(=O)C(=C(C)C2=O)N)[C@H]1COC(=N)O, 81.9337005615234, 10.0, 0.0, 1.79077923297882, 42.0, 0.0, , 0.0, 4.0, 0.0, 27.0, -1.33819997310638, 5.0, 4.0, -0.252000004053116, 2.11999988555908 +O=C1CCc2ccccc2O1, 15.7062997817993 15.7062997817993, 9.0 9.0, 0.0 0.0, 3.72100003005471e-05 3.72100003005471e-05, 19.0 19.0, 0.0 0.0, , 6.0 6.0, 0.0 0.0, 6.0 6.0, 12.0 12.0, 0.00609999988228083 0.00609999988228083, 0.0 0.0, 0.0 0.0, 2.45099997520447 2.45099997520447, 2.23000001907349 2.23000001907349 +NC(=N)Nc1scc(CSCCNc2nsnc2N)n1, 56.238899230957, 9.0, 0.0, 0.0278222393244505, 34.0, 2.0, , 10.0, 8.0, 10.0, 21.0, 0.166800007224083, 5.0, 8.0, 0.998000025749207, 1.24000000953674 +C=CC(=C)C, 24.5764007568359, 4.0, 0.0, 3.46480989456177, 13.0, 4.0, , 0.0, 0.0, 0.0, 4.0, 1.8614000082016, 5.0, 1.0, 2.34800004959106, 2.00999999046326 +CC1=CC[C@@H](CC1)C(=C)C, 46.0152015686035, 2.0, 0.0, 4.58987760543823, 26.0, 0.0, , 0.0, 0.0, 0.0, 10.0, 2.14240002632141, 2.0, 1.0, 3.72900009155273, 2.55999994277954 +Brc1cc(Br)c(Br)cc1c1cc(Br)c(Br)cc1Br, 51.5946006774902, 12.0, 1.0, 28.4387550354004, 22.0, 0.0, , 12.0, 0.0, 12.0, 19.0, 5.33279991149902, 0.0, 1.0, 7.36399984359741, 2.11999988555908 +[Ca+2].CCCC(CCC)C(=O)[O-].CCCC(CCC)C(=O)[O-], , 2.0, 0.0, , 51.0, 7.0, , 0.0, 0.0, 0.0, 18.0, , 10.0, 10.0, 4.52199983596802, 2.67000007629395 +Fc1ccc(c(F)c1)C(O)(Cn1cncn1)Cn1cncn1, 21.8330001831055, 6.0, 0.0, 0.0695904418826103, 34.0, 3.0, , 16.0, 5.0, 6.0, 24.0, 0.263799995183945, 4.0, 5.0, 0.767000019550323, 1.89999997615814 +CN(CCO)N=O, 26.3428001403809, 3.0, 0.0, 0.201241955161095, 15.0, 2.0, , 0.0, 1.0, 0.0, 6.0, -0.448599994182587, 7.0, 3.0, -0.984000027179718, 1.35000002384186 +S=P(N1CC1)(N1CC1)N1CC1, 50.7221984863281, 5.0, 0.0, 0.579273223876953, 23.0, 0.0, , 0.0, 0.0, 0.0, 13.0, -0.761099994182587, 2.0, 3.0, 0.759999990463257, 1.57000005245209 +Brc1cc(Br)c(N)c2C(=O)c3ccccc3C(=O)c12, 32.1123008728027, 17.0, 0.0, 0.250100016593933, 26.0, 0.0, , 12.0, 1.0, 12.0, 21.0, 0.500100016593933, 0.0, 0.0, 3.49000000953674, 2.45000004768372 +COc1ccc(N)cc1N.OS(=O)(=O)O, 28.9571990966797, 9.0, , 4.88144826889038, 27.0, 0.0, , 6.0, 4.0, 6.0, 14.0, -2.20939993858337, 5.0, 1.0, , 1.35000002384186 +S=[SeH], 9.43379974365234, 1.0, 0.0, 0.767025649547577, 2.0, 0.0, , 0.0, 0.0, 0.0, 1.0, 0.875800013542175, 1.0, 0.0, -0.148000001907349, 1.24000000953674 +[Cl-].[Cl-].[Hg+2], , 0.0, 0.0, , 3.0, 0.0, , 0.0, 0.0, 0.0, 0.0, , 0.0, 0.0, 1.02400004863739, 1.12999999523163 +ClCCN(CCCl)c1ccc(cc1)CC(=O)O[C@H]1CCC2(C)C(=CCC3[C@@H]2CCC2(C)[C@H](CC[C@@H]32)[C@H](C)CCCC(C)C)C1, 156.428894042969, 7.0, 2.0, 12.2990493774414, 103.0, 7.0, , 6.0, 0.0, 6.0, 48.0, 3.50699996948242, 8.0, 14.0, 14.4919996261597, 5.19999980926514 +ON=C(C)C, 19.729700088501, 3.0, 0.0, 0.0408444106578827, 12.0, 0.0, , 0.0, 1.0, 0.0, 4.0, -0.202099993824959, 5.0, 0.0, 0.428000003099442, 1.57000005245209 +CC(F)(Cl)Cl, 21.3824996948242, 0.0, 0.0, 3.35842275619507, 8.0, 2.0, , 0.0, 0.0, 0.0, 4.0, 1.83259999752045, 5.0, 0.0, 2.33200001716614, 1.35000002384186 +O=C1N(SC(Cl)(Cl)Cl)C(=O)C2CC=CCC12, 68.1818008422852, 5.0, 0.0, 10.4619903564453, 24.0, 0.0, , 0.0, 0.0, 0.0, 17.0, 3.23449993133545, 5.0, 2.0, 2.26799988746643, 1.67999994754791 +Oc1cc2CC3(O)COc4c(O)c(O)ccc4[C@H]3c2cc1O, 29.9361991882324, 9.0, 0.0, 5.80424451828003, 36.0, 0.0, , 12.0, 5.0, 12.0, 25.0, -2.40919995307922, 0.0, 0.0, 0.503000020980835, 2.55999994277954 +O=C1c2cccc(O)c2C(=O)c2c(O)cccc12, 15.8212003707886, 18.0, 0.0, 2.09728312492371, 26.0, 0.0, , 12.0, 2.0, 12.0, 20.0, -1.4481999874115, 0.0, 0.0, 1.30400002002716, 2.55999994277954 +CC(C)(C)O, 22.0650997161865, 0.0, 0.0, 0.328672885894775, 15.0, 3.0, , 0.0, 1.0, 0.0, 4.0, 0.573300004005432, 5.0, 0.0, 0.800999999046326, 1.78999996185303 +CC(=O)N(C(=O)C)c1cccc2c1Cc1ccccc21, 27.832799911499, 17.0, 1.0, 0.0796932876110077, 35.0, 2.0, , 12.0, 0.0, 12.0, 22.0, -0.282299995422363, 7.0, 3.0, 5.60099983215332, 3.0 +CCCCCCN(N=O)C(=N)O, 39.3918991088867, 6.0, 0.0, 0.586909234523773, 27.0, 6.0, , 0.0, 2.0, 0.0, 11.0, -0.766099989414215, 12.0, 7.0, 2.33899998664856, 1.67999994754791 +CCCN=N(=O)CCC, 30.6142997741699, 3.0, 0.0, 2.05406212806702, 23.0, 3.0, , 0.0, 0.0, 0.0, 8.0, -1.43320000171661, 9.0, 4.0, 0.949999988079071, 1.78999996185303 +CN(C)c1ccc(cc1)Cc1ccc(cc1)N(C)C, 33.1837997436523, 7.0, 0.0, 0.795307219028473, 41.0, 0.0, , 12.0, 0.0, 12.0, 20.0, 0.891799986362457, 3.0, 4.0, 4.94899988174438, 3.10999989509583 +ClC12C3(Cl)C(Cl)(Cl)C4(Cl)C2(Cl)C2(Cl)C4(Cl)C3(Cl)C1(Cl)C2(Cl)Cl, 92.3588027954102, 0.0, 1.0, 34.2224998474121, 22.0, 0.0, , 0.0, 0.0, 0.0, 26.0, 5.84999990463257, 0.0, 0.0, 6.35799980163574, 1.24000000953674 +O=NN1CCC=CC1, 31.3117008209229, 3.0, 0.0, 0.00795663986355066, 16.0, 0.0, , 0.0, 0.0, 0.0, 8.0, 0.089199997484684, 2.0, 1.0, 0.501999974250793, 1.67999994754791 +OC(=N)CCCCn1ccc(=NC(=N)NCC(F)(F)F)[nH]1, 64.0654983520508, 7.0, 0.0, 0.273424416780472, 40.0, 5.0, , 0.0, 5.0, 0.0, 21.0, -0.522899985313416, 9.0, 9.0, 1.34500002861023, 1.57000005245209 +O=NN1CCCC[C@H]1C, 31.4006996154785 31.4006996154785, 3.0 3.0, 0.0 0.0, 0.931804060935974 0.931804060935974, 21.0 21.0, 0.0 0.0, , 0.0 0.0, 0.0 0.0, 0.0 0.0, 9.0 9.0, -0.965300023555756 -0.965300023555756, 2.0 2.0, 1.0 1.0, 1.27799999713898 1.27799999713898, 1.78999996185303 1.78999996185303 +[Na+].CCC1(CC)C(=NC(=O)N=C1O)[O-], , 8.0, 0.0, , 25.0, 2.0, , 0.0, 1.0, 0.0, 13.0, , 2.0, 2.0, 1.42299997806549, 1.67999994754791 +CN(CC)N=O, 24.3442993164062, 3.0, 0.0, 0.116417437791824, 14.0, 0.0, , 0.0, 0.0, 0.0, 5.0, 0.341199994087219, 6.0, 2.0, 0.148000001907349, 1.46000003814697 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2.89000010490417 +O=NN1CCCN(N=O)CC1, 39.0746002197266, 3.0, 0.0, 0.220148637890816, 21.0, 0.0, , 0.0, 0.0, 0.0, 11.0, -0.469199985265732, 2.0, 2.0, -0.153999999165535, 1.35000002384186 +Oc1ccc(O)cc1, 5.12919998168945, 8.0, 0.0, 0.847504377365112, 14.0, 0.0, , 6.0, 2.0, 6.0, 8.0, -0.92059999704361, 0.0, 0.0, 0.870000004768372, 1.89999997615814 +Clc1ccc(cc1)NC(=O)N(C)C, 26.9515991210938, 10.0, 0.0, 0.103169441223145, 24.0, 0.0, , 6.0, 1.0, 6.0, 13.0, 0.321200013160706, 6.0, 3.0, 1.91999995708466, 2.00999999046326 +CC(=Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N=C(C)O)O, 36.4431991577148, 21.0, 0.0, 0.32330596446991, 39.0, 2.0, , 12.0, 2.0, 12.0, 24.0, -0.568599998950958, 4.0, 4.0, 2.95900011062622, 2.45000004768372 +Clc1ccc(cc1)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl, 35.7430992126465, 6.0, 1.0, 9.87530612945557, 28.0, 2.0, , 12.0, 0.0, 12.0, 20.0, 3.14249992370605, 5.0, 3.0, 7.01999998092651, 2.45000004768372 +OCCN(N=O)CCO, 32.6351013183594, 3.0, 0.0, 0.976144015789032, 19.0, 2.0, , 0.0, 2.0, 0.0, 8.0, -0.987999975681305, 9.0, 5.0, -1.692999958992, 1.35000002384186 +[Pb+2].[O-]C(=O)C.[O-]C(=O)C, , 3.0, 0.0, , 15.0, 0.0, , 0.0, 0.0, 0.0, 6.0, , 4.0, 0.0, -1.12199997901917, 1.35000002384186 +O=Cc1ccco1, 7.91300010681152, 7.0, 0.0, 0.120062246918678, 11.0, 0.0, , 5.0, 0.0, 5.0, 7.0, -0.346500009298325, 2.0, 1.0, 1.057000041008, 1.78999996185303 +Oc1ccnc(O)n1, 5.12919998168945, 8.0, 0.0, 0.847504377365112, 12.0, 0.0, , 6.0, 2.0, 6.0, 8.0, -0.92059999704361, 0.0, 0.0, -0.462000012397766, 1.46000003814697 +CCn1cc(C(=O)O)c(=O)c2ccc(C)nc12, 39.5200996398926, 9.0, 0.0, 0.0284596905112267, 31.0, 2.0, , 6.0, 1.0, 6.0, 18.0, 0.168699994683266, 2.0, 2.0, 1.13199996948242, 2.23000001907349 +Oc1ccccc1O, 5.12919998168945, 8.0, 0.0, 0.847504377365112, 14.0, 0.0, , 6.0, 2.0, 6.0, 8.0, -0.92059999704361, 0.0, 0.0, 1.29900002479553, 1.89999997615814 +Nc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1, 17.0858001708984, 17.0, 0.0, 3.70562505722046, 29.0, 0.0, , 12.0, 2.0, 12.0, 18.0, -1.92499995231628, 2.0, 2.0, 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-1.63660001754761, 4.0, 6.0, 4.29099988937378, 2.33999991416931 +CN(N=O)C#N, 21.0093994140625, 5.0, 0.0, 0.015227559953928, 9.0, 0.0, , 0.0, 0.0, 0.0, 5.0, 0.123400002717972, 6.0, 1.0, -0.479000002145767, 1.24000000953674 +Nc1cccc2c(N)cccc12, 8.44419956207275, 12.0, 0.0, 2.24940013885498, 22.0, 0.0, , 11.0, 2.0, 10.0, 13.0, -1.49979996681213, 0.0, 0.0, 1.76800000667572, 2.33999991416931 +CCCCN=C(O)N(N=O)CCCC, 49.8160018920898, 6.0, 0.0, 0.860070765018463, 33.0, 4.0, , 0.0, 1.0, 0.0, 13.0, -0.92739999294281, 14.0, 8.0, 2.3529999256134, 1.89999997615814 +CN(C)CN=c1[nH]nc(/C=C/c2ccc(o2)N(=O)=O)o1, 49.9392013549805, 10.0, 0.0, 0.695222437381744, 35.0, 2.0, , 5.0, 2.0, 5.0, 21.0, -0.83380001783371, 5.0, 5.0, 2.2260000705719, 1.67999994754791 +S=C(SN1CCOCC1)N1CCOCC1, 67.0607986450195, 3.0, 0.0, 1.37147521972656, 31.0, 0.0, , 0.0, 0.0, 0.0, 16.0, 1.17110002040863, 3.0, 3.0, 0.188999995589256, 1.78999996185303 +NC(=N)S, 17.391300201416, 3.0, 0.0, 0.305587828159332, 8.0, 0.0, , 0.0, 2.0, 0.0, 3.0, 0.552799999713898, 4.0, 0.0, 0.0670000016689301, 1.24000000953674 +OCc1ccco1, 8.89589977264404, 5.0, 0.0, 0.363367825746536, 13.0, 0.0, , 5.0, 1.0, 5.0, 7.0, -0.602800011634827, 2.0, 1.0, 0.382999986410141, 1.78999996185303 +O=C(OC/C=C/c1ccccc1)c1ccccc1N, 25.5445995330811, 10.0, 1.0, 0.130754560232162, 34.0, 3.0, , 12.0, 1.0, 12.0, 20.0, -0.361600011587143, 6.0, 5.0, 6.27099990844727, 2.89000010490417 +OC(=O)CN(CC(=O)O)CC(=O)O, 38.2419013977051, 3.0, 0.0, 1.72029459476471, 22.0, 2.0, , 0.0, 3.0, 0.0, 12.0, -1.31159996986389, 13.0, 6.0, -1.79100000858307, 1.35000002384186 +Cc1ccc(cc1)N(=O)=O, 8.38790035247803, 9.0, 0.0, 0.354501157999039, 17.0, 0.0, , 6.0, 0.0, 6.0, 10.0, 0.595399975776672, 2.0, 1.0, 3.21700000762939, 1.89999997615814 +ClCCOS(=O)OC(C)COc1ccc(cc1)C(C)(C)C, 61.6603012084961, 7.0, 0.0, 2.97804045677185, 44.0, 3.0, , 6.0, 0.0, 6.0, 21.0, 1.7257000207901, 11.0, 9.0, 3.91400003433228, 2.45000004768372 +Cc1ccc(/N=N/c2c(O)ccc3ccccc23)c(c1)N(=O)=O, 10.9525003433228, 22.0, 1.0, 0.0182520095258951, 36.0, 0.0, , 17.0, 1.0, 16.0, 25.0, 0.13510000705719, 2.0, 3.0, 6.59000015258789, 2.67000007629395 +Nc1ccc(Cl)c(N)c1, 14.0598001480103, 8.0, 0.0, 0.570780277252197, 16.0, 0.0, , 6.0, 2.0, 6.0, 9.0, -0.755500018596649, 0.0, 0.0, 0.832000017166138, 1.78999996185303 +[Na+].COc1ccc(cc1)C(=O)/C(=C\C(=O)[O-])/Br, , 14.0, 0.0, , 25.0, 4.0, , 6.0, 0.0, 6.0, 16.0, , 8.0, 4.0, 1.78699994087219, 2.00999999046326 +CCC(C)N(=O)=O, 20.899299621582, 2.0, 0.0, 0.155630245804787, 16.0, 4.0, , 0.0, 0.0, 0.0, 6.0, -0.394499987363815, 7.0, 2.0, 1.08500003814697, 1.57000005245209 +CC(=O)CN(CC(O)CO)N=O, 41.9410018920898, 3.0, 0.0, 2.3021993637085, 24.0, 3.0, , 0.0, 2.0, 0.0, 11.0, -1.51730000972748, 12.0, 6.0, -2.0090000629425, 1.46000003814697 +ClC12C3C4(Cl)C5(Cl)C3(Cl)C(Cl)(Cl)C2(Cl)C5(Cl)C1(Cl)C4(Cl)Cl, 88.0130996704102, 0.0, 1.0, 28.6899490356445, 22.0, 0.0, , 0.0, 0.0, 0.0, 25.0, 5.35629987716675, 0.0, 0.0, 5.97900009155273, 1.35000002384186 +OC(=N)OCC(COC(=N)O)c1ccccc1, 31.8826007843018, 6.0, 0.0, 0.42968025803566, 31.0, 3.0, , 6.0, 4.0, 6.0, 17.0, 0.655499994754791, 11.0, 7.0, 4.34600019454956, 2.00999999046326 +O1CCOCC1, 22.0869998931885, 0.0, 0.0, 0.0685392394661903, 14.0, 0.0, , 0.0, 0.0, 0.0, 6.0, -0.261799991130829, 0.0, 0.0, -0.379999995231628, 1.67999994754791 +[Cl-].[Cl-].[Cd+2], , 0.0, 0.0, , 3.0, 0.0, , 0.0, 0.0, 0.0, 0.0, , 0.0, 0.0, 1.02400004863739, 1.12999999523163 +O=N(=O)c1ccccc1, 2.88579988479614, 9.0, 0.0, 0.00217155995778739, 14.0, 0.0, , 6.0, 0.0, 6.0, 9.0, -0.0465999990701675, 3.0, 1.0, 2.89400005340576, 1.78999996185303 +ClCCN=C(O)N(N=O)CC(C)O, 48.5611991882324, 6.0, 0.0, 0.175142243504524, 25.0, 3.0, , 0.0, 2.0, 0.0, 12.0, 0.418500006198883, 13.0, 6.0, 0.168999999761581, 1.35000002384186 +COc1ccc(O)c(c1)C(C)(C)C, 29.0072002410889, 8.0, 0.0, 1.09014475345612, 29.0, 0.0, , 6.0, 1.0, 6.0, 13.0, 1.04410004615784, 3.0, 2.0, 3.18400001525879, 2.45000004768372 +OCC(CO)(CBr)CBr, 43.7966995239258, 0.0, 0.0, 0.284728974103928, 19.0, 3.0, , 0.0, 2.0, 0.0, 8.0, 0.533599972724915, 9.0, 4.0, 1.20200002193451, 1.57000005245209 +SC1=NCCN1, 26.6289005279541, 3.0, 0.0, 0.123763240873814, 12.0, 0.0, , 0.0, 1.0, 0.0, 6.0, 0.351799994707108, 0.0, 0.0, 0.122000001370907, 1.46000003814697 +OC(=N)C(=Cc1ccc(o1)N(=O)=O)c1ccco1, 23.6989002227783, 18.0, 0.0, 0.0269616395235062, 26.0, 3.0, , 10.0, 2.0, 10.0, 19.0, -0.164199993014336, 5.0, 4.0, 2.62199997901917, 1.89999997615814 +C=CN1CCCC1=O, 29.0034008026123, 5.0, 0.0, 0.47596201300621, 17.0, 2.0, , 0.0, 0.0, 0.0, 8.0, -0.689899981021881, 2.0, 1.0, 0.282999992370605, 1.89999997615814 +ClC/C=C/Cl, 25.2765998840332, 2.0, 0.0, 2.30493116378784, 9.0, 3.0, , 0.0, 0.0, 0.0, 4.0, 1.51820003986359, 5.0, 1.0, 2.09899997711182, 1.57000005245209 +CCN(N=O)C(=N)O, 27.1250991821289, 6.0, 0.0, 0.456570476293564, 15.0, 2.0, , 0.0, 2.0, 0.0, 7.0, 0.675700008869171, 8.0, 3.0, 0.273999989032745, 1.24000000953674 +O=NN1CCNCC1, 30.8059005737305, 3.0, 0.0, 0.237948834896088, 17.0, 0.0, , 0.0, 1.0, 0.0, 8.0, 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\ No newline at end of file diff --git a/5x_cv/datasets_nestle.yaml b/5x_cv/datasets_nestle.yaml index 436b7a3..eed040f 100644 --- a/5x_cv/datasets_nestle.yaml +++ b/5x_cv/datasets_nestle.yaml @@ -19,9 +19,9 @@ }, "MOU": { - "dataset": "http://toxcreate3.in-silico.ch:8086/dataset/1574", - "electronic,cpsa": "http://toxcreate3.in-silico.ch:8086/dataset/1585", - "constitutional": "http://toxcreate3.in-silico.ch:8086/dataset/1584" + "dataset": "http://toxcreate3.in-silico.ch:8086/dataset/1574", + "electronic,cpsa": "http://toxcreate3.in-silico.ch:8086/dataset/1585", + "constitutional": "http://toxcreate3.in-silico.ch:8086/dataset/1584" } } diff --git a/5x_cv/get_csv_versions.rb b/5x_cv/get_csv_versions.rb new file mode 100644 index 0000000..6fd7d45 --- /dev/null +++ b/5x_cv/get_csv_versions.rb @@ -0,0 +1,3 @@ +require 'yaml' +ds = YAML::load_file("datasets_nestle.yaml") +ds.keys.each { |d| puts d ; ds[d].keys.each {|t| puts " #{t}"; cmd = " curl -H 'accept:text/csv' #{ds[d][t]} > #{d}_#{t}.csv" unless t=="dataset"; puts cmd } } diff --git a/5x_cv/get_csv_versions.sh b/5x_cv/get_csv_versions.sh new file mode 100644 index 0000000..73e0ae9 --- /dev/null +++ b/5x_cv/get_csv_versions.sh @@ -0,0 +1,8 @@ +curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/1575 > FHM_electronic,cpsa.csv +curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/1576 > FHM_constitutional.csv +curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/1577 > MDD_electronic,cpsa.csv +curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/1578 > MDD_constitutional.csv +curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/1583 > RAT_electronic,cpsa.csv +curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/1582 > RAT_constitutional.csv +curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/1585 > MOU_electronic,cpsa.csv +curl -H 'accept:text/csv' http://toxcreate3.in-silico.ch:8086/dataset/1584 > MOU_constitutional.csv |