path: root/5x_cv/csv/smiles/RAT_constitutional.csv.~1~

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, , 0.0, 2.0, 0.0, 28.0, -0.875400006771088, 2.0, 1.0, -1.13999998569489, 2.55999994277954
OC(CN(CC=C)N=O)CO, 41.4679985046387, 3.0, 0.0, 0.117306247353554, 23.0, 3.0, , 0.0, 2.0, 0.0, 10.0, -0.342500001192093, 11.0, 6.0, -1.04100000858307, 1.57000005245209
ClC=C(C)C, 24.7329006195068, 2.0, 0.0, 3.42509055137634, 12.0, 3.0, , 0.0, 0.0, 0.0, 4.0, 1.8507000207901, 5.0, 0.0, 1.71300005912781, 1.78999996185303
[O-]C(=O)O.[K+], , 4.0, 0.0, , 6.0, 0.0, , 0.0, 1.0, 0.0, 3.0, , 4.0, 0.0, -0.711000025272369, 1.12999999523163
O=NN(c1ccccc1)c1ccccc1, 8.65709972381592, 15.0, 0.0, 0.0129504399374127, 25.0, 0.0, , 12.0, 0.0, 12.0, 16.0, -0.113799996674061, 3.0, 3.0, 4.81099987030029, 2.45000004768372
OC1=NC(=O)N(/N=C/c2ccc(o2)N(=O)=O)C1, 32.3368988037109, 16.0, 0.0, 1.64070475101471, 23.0, 0.0, , 5.0, 1.0, 5.0, 18.0, -1.28090000152588, 2.0, 3.0, 0.880999982357025, 1.35000002384186
O=N(=O)c1ccc2ccc3cccc4ccc1C2C34, 2.88579988479614, 19.0, 1.0, 0.00217155995778739, 28.0, 0.0, , 19.0, 0.0, 16.0, 22.0, -0.0465999990701675, 3.0, 1.0, 6.95699977874756, 2.89000010490417
O=N(=O)c1ccc(s1)c1nc2ccccc2c(n1)N1CCOCC1, 34.0452003479004, 19.0, 0.0, 0.202050253748894, 38.0, 0.0, , 16.0, 0.0, 15.0, 27.0, 0.449499994516373, 3.0, 3.0, 3.39000010490417, 2.33999991416931
OCCCN(N=O)C(=N)O, 32.0351982116699, 6.0, 0.0, 0.161684408783913, 19.0, 3.0, , 0.0, 3.0, 0.0, 9.0, -0.402099996805191, 10.0, 5.0, -0.5, 1.24000000953674
N=c1[nH]c(=N)[nH]c(n1)c1ccc(o1)N(=O)=O, 27.5818004608154, 8.0, 0.0, 0.246214434504509, 24.0, 0.0, , 5.0, 5.0, 5.0, 17.0, -0.496199995279312, 2.0, 2.0, 1.74699997901917, 1.24000000953674
Nc1ccc(O)c(c1)N(=O)=O, 9.67249965667725, 11.0, 0.0, 1.57954621315002, 17.0, 0.0, , 6.0, 2.0, 6.0, 11.0, -1.25680005550385, 2.0, 1.0, 1.54799997806549, 1.57000005245209
CC=C1CC(=C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)C23, 88.9273986816406, 5.0, 0.0, 0.0552720092236996, 48.0, 2.0, , 0.0, 2.0, 0.0, 27.0, 0.235100001096725, 2.0, 1.0, 0.137999996542931, 2.67000007629395
O=NN1CCCC1, 23.9046993255615, 3.0, 0.0, 0.444355547428131, 15.0, 0.0, , 0.0, 0.0, 0.0, 7.0, -0.666599988937378, 2.0, 1.0, 0.46000000834465, 1.57000005245209
N=c1ccc2nc3c(C)cccn3c2[nH]1, 41.2084999084473, 3.0, 0.0, 0.00364816002547741, 31.0, 0.0, , 5.0, 3.0, 0.0, 17.0, -0.0604000017046928, 0.0, 0.0, 1.86600005626678, 2.23000001907349
C=CCN(N=O)CC=C, 38.3759002685547, 3.0, 0.0, 1.75403535366058, 19.0, 3.0, , 0.0, 0.0, 0.0, 8.0, 1.32439994812012, 9.0, 5.0, 0.954999983310699, 1.78999996185303
CC(=NCc1onc(n1)c1ccc(o1)N(=O)=O)O, 24.550199508667, 8.0, 0.0, 0.408448815345764, 26.0, 2.0, , 10.0, 1.0, 5.0, 19.0, -0.639100015163422, 5.0, 4.0, 1.18900001049042, 1.46000003814697
Nc1ccc2c(c1)oc1ccccc21, 5.84119987487793, 14.0, 0.0, 0.817215979099274, 23.0, 0.0, , 15.0, 1.0, 12.0, 16.0, -0.903999984264374, 0.0, 0.0, 3.03299999237061, 2.55999994277954
CC(=Nc1nc(N=C(C)O)nc(n1)c1ccc(o1)N(=O)=O)O, 32.3064994812012, 20.0, 0.0, 0.118404813110828, 32.0, 2.0, , 11.0, 2.0, 11.0, 23.0, -0.344099998474121, 4.0, 4.0, 1.70799994468689, 1.46000003814697
CC(C)N=N(=O)C(C)C, 34.1467018127441, 3.0, 0.0, 0.428239345550537, 23.0, 3.0, , 0.0, 0.0, 0.0, 8.0, -0.654399991035461, 9.0, 2.0, 1.39400005340576, 1.78999996185303
OCCN(N=O)C(=NCCCl)O, 43.9767990112305, 6.0, 0.0, 0.184212639927864, 22.0, 2.0, , 0.0, 2.0, 0.0, 11.0, 0.429199993610382, 12.0, 6.0, -0.291000008583069, 1.24000000953674
O=C1N(SC(Cl)(Cl)C(Cl)Cl)C(=O)C2CC=CCC12, 77.7978973388672, 5.0, 0.0, 7.41854190826416, 27.0, 2.0, , 0.0, 0.0, 0.0, 19.0, 2.72370004653931, 7.0, 3.0, 2.76999998092651, 1.67999994754791
Nc1ccc2ccccc2c1, 4.22209978103638, 11.0, 0.0, 0.562350034713745, 20.0, 0.0, , 11.0, 1.0, 10.0, 12.0, -0.749899983406067, 0.0, 0.0, 3.8529999256134, 2.45000004768372
Oc1ccc2ccccc2c1/N=N/c1ccccc1, 2.56459999084473, 19.0, 1.0, 0.211876094341278, 31.0, 0.0, , 17.0, 1.0, 16.0, 21.0, -0.460299998521805, 2.0, 2.0, 6.59100008010864, 2.89000010490417
COP(=O)(OC)N1CCOCC1, 44.0197982788086, 5.0, 0.0, 0.297570258378983, 26.0, 0.0, , 0.0, 0.0, 0.0, 12.0, -0.545499980449677, 6.0, 3.0, -1.04700005054474, 1.46000003814697
OCCN1CCN(/N=C\c2ccc(o2)N(=O)=O)C1=O, 43.4118995666504, 14.0, 0.0, 1.62945222854614, 31.0, 2.0, , 5.0, 1.0, 5.0, 20.0, -1.27649998664856, 3.0, 5.0, 0.437000006437302, 1.57000005245209
c1ccc2ccoc2c1, 1.61909997463226, 7.0, 0.0, 0.0237468108534813, 15.0, 0.0, , 10.0, 0.0, 6.0, 10.0, -0.154100000858307, 0.0, 0.0, 2.64599990844727, 2.23000001907349
COc1cc2OC3OC=CC3c2c2oc3cccc(O)c3c(=O)c12, 35.6242980957031, 18.0, 0.0, 2.14710402488708, 36.0, 0.0, , 12.0, 1.0, 12.0, 28.0, -1.46529996395111, 2.0, 1.0, 1.72200000286102, 2.77999997138977
O=NN(C)CCCC(=O)c1cccnc1, 31.8728008270264, 8.0, 0.0, 0.267185598611832, 28.0, 4.0, , 6.0, 0.0, 6.0, 15.0, -0.51690000295639, 9.0, 6.0, 0.605000019073486, 2.00999999046326
CCN(CC)C(=S)SCC(=C)Cl, 62.7835998535156, 3.0, 0.0, 10.0267219543457, 26.0, 3.0, , 0.0, 0.0, 0.0, 11.0, 3.16650009155273, 12.0, 6.0, 2.74499988555908, 1.89999997615814
Cl.Cl.Nc1ccc(C)c(N)c1, 13.9462995529175, 8.0, 0.0, 0.735820829868317, 23.0, 0.0, , 6.0, 2.0, 6.0, 9.0, -0.857800006866455, 0.0, 0.0, 1.87199997901917, 1.78999996185303
[Na+].[Na+].[Na+].[O-]c1ccc2cc(cc(c2c1/N=N/c1ccc(c2ccccc12)S(=O)(=O)[O-])S(=O)(=O)O)S(=O)(=O)[O-], , 35.0, 1.0, , 49.0, 0.0, , 22.0, 1.0, 20.0, 38.0, , 3.0, 5.0, 1.85800004005432, 1.67999994754791
CCO, 12.555100440979, 0.0, 0.0, 0.0115777598693967, 9.0, 2.0, , 0.0, 1.0, 0.0, 2.0, -0.107600003480911, 3.0, 0.0, -0.0759999975562096, 1.57000005245209
Cl.Cl.Nc1ccc(cc1)Cc1ccc(N)cc1, 13.0452003479004, 7.0, 0.0, 1.08910095691681, 33.0, 0.0, , 12.0, 2.0, 12.0, 16.0, -1.04359996318817, 0.0, 2.0, 4.71500015258789, 2.45000004768372
[Na+].[Na+].[Na+].[Na+].Nc1cc(cc2cc(c(/N=N/c3ccc(cc3)c3ccc(cc3)/N=N\c3c([O-])c4c(N)cc(cc4cc3S(=O)(=O)O)S(=O)(=O)[O-])c([O-])c12)S(=O)(=O)O)S(=O)(=O)[O-], , 56.0, 1.0, , 80.0, 0.0, , 34.0, 4.0, 32.0, 61.0, , 3.0, 9.0, 1.89999997615814, 1.89999997615814
ClCCN(C)CCCl, 38.6747016906738, 0.0, 0.0, 2.72415018081665, 19.0, 2.0, , 0.0, 0.0, 0.0, 7.0, 1.65050005912781, 8.0, 4.0, 1.59300005435944, 1.67999994754791
CCN(CC)C(=O)C, 32.8469009399414, 3.0, 0.0, 0.00648025004193187, 21.0, 2.0, , 0.0, 0.0, 0.0, 7.0, 0.0804999992251396, 8.0, 3.0, 0.698000013828278, 1.89999997615814
CC(O)c1ccccc1, 11.8612003326416, 6.0, 0.0, 0.211048364639282, 19.0, 2.0, , 6.0, 1.0, 6.0, 9.0, -0.459399998188019, 3.0, 1.0, 2.86899995803833, 2.23000001907349
ClCOCCl, 22.2912998199463, 0.0, 0.0, 0.854330480098724, 9.0, 0.0, , 0.0, 0.0, 0.0, 4.0, 0.924300014972687, 5.0, 2.0, 0.833999991416931, 1.35000002384186
O=Nc1ccc(cc1)Nc1ccccc1, 4.74289989471436, 15.0, 0.0, 0.196869686245918, 25.0, 0.0, , 12.0, 1.0, 12.0, 16.0, -0.443699985742569, 2.0, 3.0, 4.23400020599365, 2.45000004768372
CN(CCCO)N=O, 29.2544002532959, 3.0, 0.0, 0.542579531669617, 18.0, 3.0, , 0.0, 1.0, 0.0, 7.0, -0.736599981784821, 8.0, 4.0, -0.625999987125397, 1.46000003814697
O=NN(CC(=O)C)CC(=O)C, 39.3218994140625, 3.0, 0.0, 1.05103504657745, 21.0, 3.0, , 0.0, 0.0, 0.0, 10.0, -1.02520000934601, 11.0, 5.0, -0.981000006198883, 1.57000005245209
[Na+].[Na+].[Na+].[O-]c1c(/N=N/c2ccc(c3ccccc23)S(=O)(=O)[O-])c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)[O-], , 35.0, 1.0, , 49.0, 0.0, , 22.0, 1.0, 20.0, 38.0, , 3.0, 5.0, 3.14499998092651, 1.67999994754791
O=C1OC(O)C(=C1Cl)C(Cl)Cl, 41.2304000854492, 5.0, 0.0, 2.0200936794281, 14.0, 0.0, , 0.0, 1.0, 0.0, 11.0, 1.4213000535965, 2.0, 1.0, 0.917999982833862, 1.35000002384186
N=c1scc([nH]1)c1ccc(o1)N(=O)=O, 29.1082000732422, 8.0, 0.0, 0.154370412230492, 21.0, 0.0, , 5.0, 2.0, 5.0, 15.0, 0.392899990081787, 2.0, 2.0, 1.60199999809265, 1.46000003814697
COc1ccc(N)c(C)c1, 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, 1.43400001525879, 2.11999988555908
CCN=c1nc(Cl)[nH]c(=NC(C)C)[nH]1, 54.185001373291, 7.0, 0.0, 0.434149205684662, 30.0, 2.0, , 0.0, 3.0, 0.0, 14.0, 0.658900022506714, 4.0, 2.0, 2.18400001525879, 1.67999994754791
CN(C)N=C(O)CCC(=O)O, 39.0854988098145, 4.0, 0.0, 0.00115599995478988, 23.0, 4.0, , 0.0, 2.0, 0.0, 10.0, -0.034000001847744, 11.0, 4.0, -0.247999995946884, 1.57000005245209
OCCn1c(C)ncc1N(=O)=O, 23.6714992523193, 2.0, 0.0, 0.175728633999825, 21.0, 2.0, , 5.0, 2.0, 0.0, 12.0, -0.419200003147125, 3.0, 3.0, 0.017000000923872, 1.46000003814697
O=NN(C)CC(=O)C, 29.6861991882324, 3.0, 0.0, 0.218275845050812, 16.0, 3.0, , 0.0, 0.0, 0.0, 7.0, -0.467200011014938, 8.0, 3.0, -0.628000020980835, 1.46000003814697
ON=O.CCN=C(O)N(N=O)CCN(C)C, 58.3931999206543, 6.0, 0.0, 2.26683139801025, 33.0, 2.0, , 0.0, 2.0, 0.0, 14.0, -1.50559997558594, 13.0, 6.0, 0.186000004410744, 1.24000000953674
Nc1ccc2c(c1)C(=O)c1ccccc1C2=O, 14.9140996932983, 17.0, 0.0, 1.63200628757477, 26.0, 0.0, , 12.0, 1.0, 12.0, 19.0, -1.2775000333786, 0.0, 0.0, 2.62199997901917, 2.67000007629395
O=NN1CCSCC1, 35.2994003295898, 3.0, 0.0, 0.273738235235214, 16.0, 0.0, , 0.0, 0.0, 0.0, 8.0, 0.52319997549057, 2.0, 1.0, 0.714999973773956, 1.46000003814697
O=N(=O)c1ccc(o1)c1cnc2ccccn12, 7.40290021896362, 17.0, 0.0, 0.03515625, 24.0, 0.0, , 15.0, 0.0, 14.0, 19.0, -0.1875, 3.0, 2.0, 2.58500003814697, 2.00999999046326
Clc1cc(ccc1N)c1ccc(N)c(Cl)c1, 19.6753997802734, 14.0, 0.0, 0.000125439997646026, 26.0, 0.0, , 12.0, 2.0, 12.0, 17.0, -0.0111999996006489, 0.0, 1.0, 2.89199995994568, 2.33999991416931
c1ccccc1, 0.0, 6.0, 0.0, 0.0, 12.0, 0.0, , 6.0, 0.0, 6.0, 6.0, 0.0, 0.0, 0.0, 4.06199979782104, 2.11999988555908
Cc1cnc2ccc3c([nH]c(=N)n3C)c2n1, 22.6289005279541, 14.0, 0.0, 0.00522729009389877, 27.0, 0.0, , 11.0, 2.0, 10.0, 18.0, 0.0723000019788742, 0.0, 0.0, 2.33800005912781, 2.11999988555908
N=N[N][C@H]1C[C@@H](OC1CO)n1cc(C)c(O)nc1=O, 55.6195983886719, 4.0, 0.0, 18.0523014068604, 36.0, 0.0, , 0.0, 4.0, 0.0, 20.0, -4.2487998008728, 3.0, 3.0, -0.907000005245209, 1.57000005245209
Clc1ccc(Oc2ccc(cc2)N(=O)=O)c(Cl)c1, 15.7361001968384, 16.0, 0.0, 1.65868639945984, 25.0, 0.0, , 12.0, 0.0, 12.0, 19.0, 1.2878999710083, 2.0, 3.0, 4.76300001144409, 2.11999988555908
N=c1[nH]nc(s1)c1ccc(o1)N(=O)=O, 27.4755992889404, 8.0, 0.0, 0.0205922499299049, 20.0, 0.0, , 5.0, 3.0, 5.0, 15.0, 0.143500000238419, 2.0, 2.0, 1.38399994373322, 1.24000000953674
O=NN(CC(C)C)C(=N)O, 36.1146011352539, 6.0, 0.0, 0.823556244373322, 21.0, 3.0, , 0.0, 2.0, 0.0, 9.0, 0.907500028610229, 10.0, 4.0, 0.929000020027161, 1.46000003814697
C#CC(OC(=N)O)(c1ccc(Cl)cc1)c1ccccc1, 25.5104999542236, 6.0, 1.0, 2.86794233322144, 32.0, 3.0, , 12.0, 2.0, 12.0, 21.0, 1.69350004196167, 7.0, 4.0, 5.83400011062622, 2.77999997138977
Cl.Cl.Cc1cc(ccc1N)c1ccc(N)c(C)c1, 19.4484004974365, 14.0, 0.0, 0.0465696416795254, 36.0, 0.0, , 12.0, 2.0, 12.0, 17.0, -0.215800002217293, 0.0, 1.0, 4.36999988555908, 2.55999994277954
OCCN(N=O)CC=C, 35.505500793457, 3.0, 0.0, 0.0282912403345108, 19.0, 3.0, , 0.0, 1.0, 0.0, 8.0, 0.168200001120567, 9.0, 5.0, -0.368999987840652, 1.57000005245209
OCC1O[C@H](O)C(N=C(O)N(C)N=O)[C@@H](O)[C@@H]1O, 56.0966987609863, 6.0, 0.0, 3.02725195884705, 33.0, 0.0, , 0.0, 5.0, 0.0, 18.0, -1.73989999294281, 7.0, 4.0, -2.33699989318848, 1.24000000953674
CCCCCCCCCCCN(C)N=O, 51.1691017150879, 3.0, 2.0, 6.45464849472046, 41.0, 11.0, , 0.0, 0.0, 0.0, 14.0, -2.54060006141663, 15.0, 11.0, 5.05800008773804, 2.45000004768372
COc1cc(O)c2c(oc3c4c(OC5OC=CC45)cc(OC)c3c2=O)c1OC, 50.2559013366699, 20.0, 0.0, 2.46144723892212, 44.0, 0.0, , 12.0, 1.0, 12.0, 32.0, -1.56889998912811, 2.0, 3.0, 0.833999991416931, 2.77999997138977
CC(=O)O.N=c1[nH]c(C)c2c(c1)[nH]c1ccccc21, 35.1880989074707, 7.0, , 0.449972629547119, 35.0, 2.0, , 10.0, 3.0, 6.0, 20.0, -0.670799970626831, 4.0, 0.0, , 2.45000004768372
O=Nc1ccccc1C, 6.94500017166138, 8.0, 0.0, 0.382789701223373, 16.0, 0.0, , 6.0, 0.0, 6.0, 9.0, 0.61870002746582, 2.0, 1.0, 2.65400004386902, 2.00999999046326
O=NOCC(C)C, 25.7915000915527, 3.0, 0.0, 2.14593195915222, 16.0, 3.0, , 0.0, 0.0, 0.0, 6.0, -1.46490001678467, 7.0, 3.0, 1.92999994754791, 1.57000005245209
COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1, 37.8739013671875, 18.0, 0.0, 0.0853808373212814, 41.0, 2.0, , 16.0, 1.0, 15.0, 27.0, 0.292199999094009, 4.0, 5.0, 3.75799989700317, 2.89000010490417
CCN=c1[nH]c(nc(Cl)n1)NC(C)(C)C#N, 60.3378982543945, 4.0, 0.0, 1.40043556690216, 33.0, 3.0, , 0.0, 4.0, 0.0, 16.0, 1.18340003490448, 6.0, 3.0, 0.544000029563904, 1.67999994754791
C1COC1=O, 15.5530996322632, 3.0, 0.0, 0.00199808995239437, 9.0, 0.0, , 0.0, 0.0, 0.0, 5.0, -0.0447000004351139, 0.0, 0.0, -0.138999998569489, 1.57000005245209
O=NN1CCCCC1c1cccnc1, 25.5020008087158, 6.0, 0.0, 1.03347551822662, 27.0, 0.0, , 6.0, 0.0, 6.0, 15.0, -1.01660001277924, 2.0, 2.0, 1.73399996757507, 2.11999988555908
N=c1ccc2nc3ccccn3c2[nH]1, 34.0446014404297, 3.0, 0.0, 1.05144512653351, 28.0, 0.0, , 5.0, 3.0, 0.0, 16.0, -1.02540004253387, 0.0, 0.0, 1.56900000572205, 2.11999988555908
NCC(=O)O, 16.0034008026123, 3.0, 0.0, 1.41967225074768, 10.0, 2.0, , 0.0, 2.0, 0.0, 4.0, -1.19149994850159, 5.0, 1.0, -3.34999990463257, 1.35000002384186
CN(C)/N=N/c1ccccc1, 18.6075992584229, 9.0, 0.0, 0.0130188101902604, 22.0, 0.0, , 6.0, 0.0, 6.0, 11.0, 0.114100001752377, 5.0, 2.0, 2.15000009536743, 2.00999999046326
NCC1(CCCCC1)CC(=O)O, 41.7888984680176, 3.0, 0.0, 4.21193552017212, 29.0, 2.0, , 0.0, 2.0, 0.0, 12.0, -2.05229997634888, 4.0, 3.0, 1.39100003242493, 2.11999988555908
OCCN(N=O)CC(C)O, 37.2195014953613, 3.0, 0.0, 0.997401714324951, 22.0, 3.0, , 0.0, 2.0, 0.0, 9.0, -0.998700022697449, 10.0, 5.0, -1.23300004005432, 1.46000003814697
CC=C1C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CCC(OC1=O)[C@@H]23, 88.6892013549805, 5.0, 0.0, 0.0775065571069717, 50.0, 2.0, , 0.0, 2.0, 0.0, 27.0, -0.278400003910065, 2.0, 1.0, 0.5, 2.67000007629395
ClCCN(CCCl)c1ccc(cc1)C[C@H](N)C(=O)O, 52.6076011657715, 7.0, 0.0, 0.215110436081886, 37.0, 3.0, , 6.0, 2.0, 6.0, 19.0, 0.463800013065338, 7.0, 8.0, 0.514999985694885, 2.23000001907349
OCCN(N=O)CC(=O)C, 35.9785003662109, 3.0, 0.0, 1.01324355602264, 20.0, 3.0, , 0.0, 1.0, 0.0, 9.0, -1.00660002231598, 10.0, 5.0, -1.33700001239777, 1.46000003814697
O=NN(C)C(=Nc1nc2ccccc2s1)O, 30.6247997283936, 15.0, 0.0, 1.03205275535583, 24.0, 0.0, , 10.0, 2.0, 9.0, 17.0, 1.01590001583099, 7.0, 3.0, 1.67499995231628, 1.67999994754791
CC1CO1, 15.6279001235962, 0.0, 0.0, 0.0200505591928959, 10.0, 0.0, , 0.0, 0.0, 0.0, 4.0, -0.141599997878075, 0.0, 0.0, 0.270000010728836, 1.67999994754791
Clc1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl, 25.7005996704102, 14.0, 0.0, 7.12356090545654, 22.0, 0.0, , 12.0, 0.0, 12.0, 20.0, 2.66899991035461, 0.0, 0.0, 4.15999984741211, 2.11999988555908
CCN(CC)c1ccc(/N=N/c2ccn(=O)cc2)cc1, 24.3218994140625, 16.0, 0.0, 0.483442097902298, 38.0, 2.0, , 12.0, 0.0, 12.0, 21.0, 0.695299983024597, 5.0, 5.0, 3.86500000953674, 2.55999994277954
O=N(=O)c1ccc(N)c(O)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
CCC(=C(c1ccc(OCCN(C)C)cc1)c1ccccc1)c1ccccc1.OC(=O)CC(O)(CC(=O)O)C(=O)O, 79.1876983642578, 21.0, 2.0, 0.854885160923004, 78.0, 5.0, , 18.0, 4.0, 18.0, 42.0, -0.924600005149841, 13.0, 13.0, 8.50899982452393, 3.99000000953674
[Na+].[Na+].CC[N+](=C1C=CC(=C(c2ccc(cc2)N(CC)Cc2cccc(c2)S(=O)(=O)[O-])c2ccc(cc2)S(=O)(=O)[O-])C=C1)Cc1cccc(c1)S(=O)(=O)[O-], , 25.0, 2.0, , 87.0, 2.0, , 24.0, 0.0, 24.0, 55.0, , 4.0, 12.0, 5.63899993896484, 3.76999998092651
CCNC(=NCC)S, 37.1855010986328, 3.0, 0.0, 1.06915605068207, 20.0, 2.0, , 0.0, 1.0, 0.0, 7.0, 1.03400003910065, 8.0, 3.0, 1.17799997329712, 1.67999994754791
ClCCl, 16.4382991790771, 0.0, 0.0, 1.15111446380615, 5.0, 0.0, , 0.0, 0.0, 0.0, 2.0, 1.07290005683899, 3.0, 0.0, 1.51900005340576, 1.35000002384186
CCCCCCCCCCN(C)N=O, 48.2574996948242, 3.0, 0.0, 5.07420682907104, 38.0, 10.0, , 0.0, 0.0, 0.0, 13.0, -2.2525999546051, 14.0, 10.0, 4.48899984359741, 2.33999991416931
CC1OC=C2C(=C(C)C(=O)C(=C2O)C(=O)O)[C@H]1C, 64.4410018920898, 13.0, 0.0, 0.118680253624916, 32.0, 0.0, , 0.0, 2.0, 0.0, 19.0, -0.344500005245209, 2.0, 1.0, 1.62000000476837, 2.33999991416931
ClCCCl, 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, 4.15759992599487, 0.0, 0.0, 4.35200023651123, 1.89999997615814
C=CCOC(=O)CC(C)C, 39.9681015014648, 3.0, 0.0, 1.52695453166962, 24.0, 4.0, , 0.0, 0.0, 0.0, 9.0, 1.23570001125336, 10.0, 5.0, 2.18600010871887, 2.11999988555908
CNN(=O)=O, 11.0825004577637, 4.0, 0.0, 0.207571357488632, 9.0, 0.0, , 0.0, 1.0, 0.0, 4.0, -0.455599993467331, 5.0, 1.0, 0.671999990940094, 1.12999999523163
[OH-].[OH-].[OH-].[OH-].[Pb+2].[Pb+2].[Pb+2].[O-]C(=O)C.[O-]C(=O)C, , 3.0, 0.0, , 25.0, 0.0, , 0.0, 0.0, 0.0, 6.0, , 4.0, 0.0, -2.99000000953674, 0.689999997615814
c1ccc(cc1)C1OC1, 9.72920036315918, 6.0, 0.0, 0.0372104085981846, 17.0, 0.0, , 6.0, 0.0, 6.0, 10.0, -0.192900002002716, 0.0, 1.0, 2.75500011444092, 2.23000001907349
Oc1cc(O)cc(c1)C(O)CNC(C)(C)C, 38.6044006347656, 8.0, 0.0, 0.650442242622375, 35.0, 2.0, , 6.0, 4.0, 6.0, 16.0, -0.806500017642975, 8.0, 4.0, 0.800999999046326, 2.33999991416931
[Na+].[Na+].[Cu+2].[O-]c1ccc(/N=N/c2cc(ccc2[O-])S(=O)(=O)O)c([O-])c1N=Nc1ccc(cc1)c1ccc(N=Nc2ccc([O-])c(c2)C(=O)O)cc1, , 47.0, 2.0, , 68.0, 0.0, , 30.0, 2.0, 30.0, 51.0, , 3.0, 9.0, 7.86100006103516, 2.77999997138977
CCCCCN(N=O)C(=N)O, 36.4803009033203, 6.0, 0.0, 0.228579610586166, 24.0, 5.0, , 0.0, 2.0, 0.0, 10.0, -0.478100001811981, 11.0, 6.0, 1.76999998092651, 1.57000005245209
ClC(Cl)(Cl)C(Cl)(Cl)Cl, 41.8779983520508, 0.0, 0.0, 11.4000768661499, 8.0, 2.0, , 0.0, 0.0, 0.0, 7.0, 3.37639999389648, 8.0, 1.0, 3.88199996948242, 1.01999998092651
CCn1cc(C(=O)O)c(=O)c2cc3OCOc3cc12, 41.2597007751465, 11.0, 0.0, 0.328902244567871, 32.0, 2.0, , 6.0, 1.0, 6.0, 21.0, -0.573499977588654, 2.0, 2.0, 0.569999992847443, 2.23000001907349
Oc1nnc(o1)c1ccc(o1)N(=O)=O, 8.68859958648682, 14.0, 0.0, 0.664388000965118, 17.0, 0.0, , 10.0, 1.0, 10.0, 15.0, -0.815100014209747, 2.0, 2.0, 0.672999978065491, 1.24000000953674
CC(=O)N(O)c1ccc2c(c1)Cc1ccccc21, 20.0314998626709, 16.0, 0.0, 0.395640999078751, 31.0, 2.0, , 12.0, 1.0, 12.0, 20.0, -0.629000008106232, 5.0, 2.0, 4.67600011825562, 2.77999997138977
Cc1cc(ccc1N)Cc1ccc(N)c(C)c1, 24.0494003295898, 7.0, 0.0, 0.0577921606600285, 35.0, 0.0, , 12.0, 2.0, 12.0, 18.0, 0.24040000140667, 0.0, 2.0, 3.91499996185303, 2.89000010490417
c1cccnc1, 0.0, 6.0, 0.0, 0.0, 11.0, 0.0, , 6.0, 0.0, 6.0, 6.0, 0.0, 0.0, 0.0, 1.39999997615814, 1.89999997615814
O=NN(CC(C)O)CC(C)O, 41.8039016723633, 3.0, 0.0, 1.01888835430145, 25.0, 3.0, , 0.0, 2.0, 0.0, 10.0, -1.00940001010895, 11.0, 5.0, -0.773000001907349, 1.57000005245209
OCC(O)CN(N=O)CC(C)O, 43.181999206543, 3.0, 0.0, 2.2782883644104, 26.0, 3.0, , 0.0, 3.0, 0.0, 11.0, -1.50940001010895, 12.0, 6.0, -1.90499997138977, 1.46000003814697
CCCc1cc(O)nc(S)n1, 24.5182991027832, 7.0, 0.0, 0.00484415981918573, 21.0, 3.0, , 6.0, 1.0, 6.0, 11.0, 0.0696000009775162, 3.0, 2.0, 1.85300004482269, 1.78999996185303
CC(=O)O[C@H]1CCC2(C)C(=CCC3[C@@H]2CCC2(C)C(=O)CC[C@@H]32)C1, 91.5783004760742, 3.0, 0.0, 0.3070268034935, 54.0, 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
CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC, 106.715103149414, 3.0, 2.0, 19.0287895202637, 83.0, 8.0, , 0.0, 0.0, 0.0, 32.0, -4.3621997833252, 33.0, 26.0, 9.63399982452393, 3.76999998092651
[Na+].CCN(Cc1cccc(c1)S(=O)(=O)[O-])c1ccc(cc1)C(=C1C=CC(=[N+](C)C)C=C1)c1ccc(cc1)N(CC)Cc1cccc(c1)S(=O)(=O)[O-], , 22.0, 2.0, , 91.0, 2.0, , 24.0, 0.0, 24.0, 54.0, , 4.0, 12.0, 7.35099983215332, 4.42999982833862
Cl.N=c1[nH]c2c3cccnc3ccc2n1C, 16.8964004516602, 14.0, 0.0, 0.134835839271545, 27.0, 0.0, , 11.0, 2.0, 10.0, 17.0, -0.36719998717308, 0.0, 0.0, 3.36400008201599, 2.11999988555908
CCCC1O[C@@H]2CC3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)C4[C@@H](O)C[C@]3(C)C2(O1)C(=O)CO, 111.714698791504, 6.0, 0.0, 1.97149682044983, 65.0, 3.0, , 0.0, 2.0, 0.0, 35.0, -1.40409994125366, 4.0, 4.0, 1.91400003433228, 3.54999995231628
CC=C(C)C(=O)OC1CCN2CC=C(COC(=O)C(O)(C(C)C)C(C)O)[C@H]12, 99.7536010742188, 5.0, 0.0, 0.222029432654381, 58.0, 5.0, , 0.0, 2.0, 0.0, 28.0, 0.471199989318848, 12.0, 9.0, 0.904999971389771, 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, 1.23300004005432, 2.23000001907349
OCCN=c1nc([nH]c2ccccc12)c1ccc(s1)N(=O)=O, 37.657600402832, 10.0, 0.0, 0.778100430965424, 36.0, 2.0, , 11.0, 3.0, 11.0, 24.0, -0.882099986076355, 4.0, 4.0, 2.60400009155273, 2.11999988555908
N=c1[nH]cc(s1)N(=O)=O, 27.300199508667, 3.0, 0.0, 0.0304502490907907, 14.0, 0.0, , 0.0, 2.0, 0.0, 9.0, 0.174500003457069, 2.0, 1.0, 0.790000021457672, 1.12999999523163
O=N(=O)c1ccc(o1)c1cscn1, 12.2983999252319, 13.0, 0.0, 0.152022004127502, 17.0, 0.0, , 10.0, 1.0, 10.0, 14.0, 0.389899998903275, 3.0, 2.0, 1.74300003051758, 1.57000005245209
O=NN1CCCC1c1cccnc1, 22.5904006958008, 6.0, 0.0, 0.530857980251312, 24.0, 0.0, , 6.0, 0.0, 6.0, 14.0, -0.728600025177002, 2.0, 2.0, 1.37600004673004, 2.00999999046326
Oc1ccc(cc1)N=C(C)O, 16.4654006958008, 10.0, 0.0, 0.28302401304245, 20.0, 0.0, , 6.0, 2.0, 6.0, 11.0, -0.532000005245209, 4.0, 1.0, 1.66600000858307, 2.00999999046326
CCCc1ccc2OCOc2c1, 21.1478004455566, 8.0, 0.0, 0.227529004216194, 24.0, 3.0, , 6.0, 0.0, 6.0, 13.0, -0.476999998092651, 3.0, 2.0, 3.2960000038147, 2.33999991416931
CCN(CC)N=O, 28.6380996704102, 3.0, 0.0, 0.349990546703339, 17.0, 2.0, , 0.0, 0.0, 0.0, 6.0, 0.591600000858307, 7.0, 3.0, 0.570999979972839, 1.57000005245209
c1ccc(cc1)/N=N/c1ccccc1, 0.0, 14.0, 1.0, 0.0, 24.0, 0.0, , 12.0, 0.0, 12.0, 15.0, 0.0, 2.0, 2.0, 6.09999990463257, 2.55999994277954
Oc1ccnc(S)n1, 11.256199836731, 7.0, 0.0, 0.00257048988714814, 12.0, 0.0, , 6.0, 1.0, 6.0, 8.0, 0.0507000014185905, 0.0, 0.0, 0.428999990224838, 1.46000003814697
O=c1cc(C)n(C)n1c1ccccc1, 29.8819999694824, 10.0, 0.0, 0.233868956565857, 28.0, 0.0, , 6.0, 0.0, 6.0, 15.0, -0.483599990606308, 0.0, 1.0, 2.00799989700317, 2.33999991416931
CN(C)P(=O)(N(C)C)N(C)C, 48.6383018493652, 5.0, 0.0, 1.2454559803009, 29.0, 0.0, , 0.0, 0.0, 0.0, 10.0, -1.11600005626678, 11.0, 3.0, -0.560999989509583, 1.57000005245209
OC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc1O, 20.925500869751, 28.0, 0.0, 2.67845964431763, 42.0, 0.0, , 18.0, 3.0, 18.0, 30.0, -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, -0.487800002098083, 2.0, 1.0, -0.642000019550323, 1.46000003814697
O=NN(CCCC(F)(F)F)CCCC(F)(F)F, 42.5970993041992, 3.0, 0.0, 0.909352958202362, 29.0, 4.0, , 0.0, 0.0, 0.0, 16.0, 0.953599989414215, 17.0, 9.0, 4.00699996948242, 1.35000002384186
O[C@H]1CCC2(C)C(=CCC3[C@@H]2CCC2(C)C(=O)CC[C@@H]32)C1, 82.4268035888672, 2.0, 0.0, 0.0306250005960464, 49.0, 0.0, , 0.0, 1.0, 0.0, 24.0, 0.174999997019768, 0.0, 0.0, 3.03500008583069, 3.32999992370605
CCC(=C(CC)c1ccc(O)cc1)c1ccc(O)cc1, 33.7085990905762, 16.0, 1.0, 0.0529920384287834, 40.0, 6.0, , 12.0, 2.0, 12.0, 21.0, -0.230199992656708, 6.0, 4.0, 5.66200017929077, 3.22000002861023
C=CC(=C)Cl, 25.0105991363525, 4.0, 0.0, 3.18158578872681, 10.0, 4.0, , 0.0, 0.0, 0.0, 4.0, 1.78369998931885, 5.0, 1.0, 1.68900001049042, 1.78999996185303
CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC, 77.5813980102539, 12.0, 2.0, 3.17837572097778, 66.0, 7.0, , 6.0, 0.0, 6.0, 28.0, -1.78279995918274, 11.0, 16.0, 9.04199981689453, 3.66000008583069
O=N(=O)OC(CON(=O)=O)CON(=O)=O, 25.5303001403809, 4.0, 0.0, 0.00487203989177942, 20.0, 3.0, , 0.0, 0.0, 0.0, 14.0, -0.0697999969124794, 15.0, 8.0, 0.976000010967255, 0.469999998807907
CCc1ccccc1, 10.3505001068115, 6.0, 0.0, 0.0941876098513603, 18.0, 2.0, , 6.0, 0.0, 6.0, 8.0, 0.30689999461174, 2.0, 1.0, 4.9539999961853, 2.33999991416931
[Na+].O=N(=O)c1cc(ccc1Nc1ccc(Nc2ccccc2)c(c1)S(=O)(=O)[O-])N(=O)=O, , 30.0, 1.0, , 44.0, 0.0, , 18.0, 2.0, 18.0, 32.0, , 3.0, 7.0, 6.52899980545044, 2.00999999046326
CC(=C)CCl, 24.7569999694824, 2.0, 0.0, 3.64733600616455, 12.0, 3.0, , 0.0, 0.0, 0.0, 4.0, 1.90980005264282, 5.0, 1.0, 1.24100005626678, 1.78999996185303
COC(=N)O, 15.5243997573853, 4.0, 0.0, 0.326612263917923, 10.0, 0.0, , 0.0, 2.0, 0.0, 4.0, 0.57150000333786, 5.0, 1.0, 0.497000008821487, 1.35000002384186
CCCCCCCCCCCCCCN(C)N=O, 59.9039001464844, 3.0, 2.0, 11.5913009643555, 50.0, 14.0, , 0.0, 0.0, 0.0, 17.0, -3.40459990501404, 18.0, 14.0, 6.7649998664856, 2.77999997138977
Cl.O=C1O[C@@H](CN2CCOCC2)CN1/N=C\c1ccc(o1)N(=O)=O, 57.0368995666504, 14.0, 0.0, 0.19412836432457, 41.0, 0.0, , 5.0, 0.0, 5.0, 25.0, -0.440600007772446, 2.0, 5.0, 1.53699994087219, 1.67999994754791
CN(C)CCOC(C)(c1ccccc1)c1ccccn1.OC(=O)CCC(=O)O, 56.907398223877, 6.0, 0.0, 0.0283922497183084, 56.0, 4.0, , 12.0, 2.0, 12.0, 28.0, -0.168500006198883, 8.0, 9.0, 3.78900003433228, 3.0
CCN(N=O)C#N, 25.3031997680664, 5.0, 0.0, 0.13972644507885, 12.0, 2.0, , 0.0, 0.0, 0.0, 6.0, 0.373800009489059, 7.0, 2.0, -0.0560000017285347, 1.35000002384186
CCCCN(N=O)C(=N)O, 33.5686988830566, 6.0, 0.0, 0.0361380092799664, 21.0, 4.0, , 0.0, 2.0, 0.0, 9.0, -0.190099999308586, 10.0, 5.0, 1.20099997520447, 1.46000003814697
CC(=Nc1ccc2c(c1)Cc1ccccc21)O, 18.5018005371094, 15.0, 1.0, 0.147840246558189, 30.0, 2.0, , 12.0, 1.0, 12.0, 19.0, 0.384499996900558, 4.0, 1.0, 5.80700016021729, 2.89000010490417
OCC1COC(O1)C(C)I, 45.0453987121582, 0.0, 0.0, 0.57380622625351, 21.0, 0.0, , 0.0, 1.0, 0.0, 10.0, 0.757499992847443, 2.0, 2.0, 0.722000002861023, 1.67999994754791
O=NN1CCCC1c1cccn(=O)c1, 24.0333003997803, 7.0, 0.0, 0.565353631973267, 25.0, 0.0, , 6.0, 0.0, 6.0, 15.0, -0.751900017261505, 2.0, 2.0, 0.513999998569489, 1.89999997615814
Cc1ncc[nH]1, 5.89870023727417, 0.0, 0.0, 0.00263168988749385, 11.0, 0.0, , 5.0, 2.0, 0.0, 6.0, 0.0513000003993511, 0.0, 0.0, 0.535000026226044, 1.67999994754791
[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, 1.0, , 80.0, 0.0, , 34.0, 2.0, 32.0, 63.0, , 3.0, 9.0, -0.448000013828278, 1.46000003814697
ON=C1C=CC(=NO)C=C1, 38.0985984802246, 10.0, 0.0, 0.00422499980777502, 16.0, 0.0, , 0.0, 2.0, 0.0, 10.0, 0.0649999976158142, 2.0, 0.0, 0.257999986410141, 1.67999994754791
O=NN(C(C)Cl)C(=NCC(C)O)O, 48.0792007446289, 6.0, 0.0, 0.432963997125626, 25.0, 3.0, , 0.0, 2.0, 0.0, 12.0, 0.657999992370605, 13.0, 5.0, 0.270999997854233, 1.35000002384186
OCC1OC([C@H](O)[C@@H]1O)n1cnc(=N)nc1O, 51.6804008483887, 4.0, 1.0, 3.01057195663452, 33.0, 0.0, , 0.0, 7.0, 0.0, 18.0, -1.73510003089905, 2.0, 2.0, -1.72200000286102, 1.35000002384186
N=c1[nH]c2c3cccnc3ccc2n1C, 16.8964004516602, 14.0, 0.0, 0.134835839271545, 25.0, 0.0, , 11.0, 2.0, 10.0, 17.0, -0.36719998717308, 0.0, 0.0, 2.85199999809265, 2.23000001907349
O=NN(C)CCCC(=O)O, 33.7461013793945, 3.0, 0.0, 0.242950409650803, 20.0, 4.0, , 0.0, 1.0, 0.0, 9.0, -0.492900013923645, 10.0, 5.0, -0.377000004053116, 1.46000003814697
Cc1ccc(C)c(C)c1, 16.5062999725342, 6.0, 1.0, 3.70947599411011, 21.0, 0.0, , 6.0, 0.0, 6.0, 9.0, 1.92599999904633, 0.0, 0.0, 5.0310001373291, 2.45000004768372
O=C1OCC1(C)C, 24.6285991668701, 3.0, 0.0, 0.696724116802216, 15.0, 0.0, , 0.0, 0.0, 0.0, 7.0, 0.834699988365173, 0.0, 0.0, 0.354999989271164, 1.78999996185303
Cl.Cc1ccc(C)c(N)c1, 15.226300239563, 7.0, 0.0, 0.285262823104858, 22.0, 0.0, , 6.0, 1.0, 6.0, 9.0, 0.534099996089935, 0.0, 0.0, 2.92400002479553, 2.11999988555908
OC1=N[C@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H](C)C1N=C(O)c1c2nc3c(ccc(C)c3oc2c(C)c(=O)c1N)C(=NC1[C@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](N=C1O)C(C)C)O, 289.450012207031, 11.0, 2.0, 29.7897644042969, 182.0, 0.0, , 6.0, 6.0, 6.0, 96.0, -5.45800018310547, 3.0, 8.0, 1.51999998092651, 5.19999980926514
Cl.Cc1cc(C)c(N)c(C)c1, 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, 3.03600001335144, 2.23000001907349
N=c1[nH]nc(o1)c1ccc(o1)N(=O)=O, 21.0323009490967, 8.0, 0.0, 0.171976089477539, 20.0, 0.0, , 5.0, 3.0, 5.0, 15.0, -0.414700001478195, 2.0, 2.0, 1.59899997711182, 1.24000000953674