diff options
Diffstat (limited to '5x_cv/csv/smiles/MOU_constitutional.csv.~1~')
| -rw-r--r-- | 5x_cv/csv/smiles/MOU_constitutional.csv.~1~ | 423 |
1 files changed, 0 insertions, 423 deletions
diff --git a/5x_cv/csv/smiles/MOU_constitutional.csv.~1~ b/5x_cv/csv/smiles/MOU_constitutional.csv.~1~ deleted file mode 100644 index 779782e..0000000 --- a/5x_cv/csv/smiles/MOU_constitutional.csv.~1~ +++ /dev/null @@ -1,423 +0,0 @@ -SMILES,ALogp2,ALogP,LipinksiFailures,nAtomP,nRotB,naAromAtom,nHBDon,MLogP,nB,XLogP,AMR,nAtom,nAtomLC,nAromBond,LipinskiFailures,nAtomLAC -ClCc1ccccc1, 0.571384787559509, 0.755900025367737, , 6.0, 1.0, 6.0, 0.0, 2.11999988555908, 8.0, 3.88299989700317, 10.3277997970581, 15.0, 2.0, 6.0, 0.0, 0.0 -OC=Nc1scc(n1)c1ccc(o1)N(=O)=O, 0.0573123581707478, 0.239399999380112, , 16.0, 3.0, 10.0, 1.0, 1.46000003814697, 17.0, 1.51699995994568, 22.1271991729736, 21.0, 3.0, 10.0, 0.0, 0.0 -Cl.CN(C)c1ccc(cc1)C(=N)c1ccc(cc1)N(C)C, 0.108900003135204, 0.330000013113022, , 16.0, 4.0, 12.0, 1.0, 2.89000010490417, 21.0, 4.52699995040894, 35.1859016418457, 43.0, 3.0, 12.0, 0.0, 0.0 -[Na+].[O-]S(=O)(=O)NC1CCCCC1, , , , 5.0, 2.0, 0.0, 1.0, 1.46000003814697, 11.0, 0.319000005722046, , 24.0, 5.0, 0.0, 0.0, 0.0 -ClC=C(C)C, 3.42509055137634, 1.8507000207901, , 2.0, 0.0, 0.0, 0.0, 1.78999996185303, 4.0, 1.71300005912781, 24.7329006195068, 12.0, 5.0, 0.0, 0.0, 3.0 -CN(C)C(=O)Cl, 0.329246431589127, 0.573800027370453, , 3.0, 1.0, 0.0, 0.0, 1.46000003814697, 5.0, 0.247999995946884, 24.9722995758057, 12.0, 6.0, 0.0, 0.0, 0.0 -OC1=NC(=O)N(/N=C/c2ccc(o2)N(=O)=O)C1, 1.64070475101471, -1.28090000152588, , 16.0, 3.0, 5.0, 1.0, 1.35000002384186, 18.0, 0.880999982357025, 32.3368988037109, 23.0, 2.0, 5.0, 0.0, 0.0 -ClCC(C)OC(C)CCl, 1.84824025630951, 1.35950005054474, , 0.0, 4.0, 0.0, 0.0, 1.78999996185303, 8.0, 2.47000002861023, 40.8679008483887, 21.0, 9.0, 0.0, 0.0, 3.0 -CCCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(C)Cl, 0.860998392105103, 0.927900016307831, , 0.0, 20.0, 0.0, 0.0, 3.22000002861023, 29.0, 10.7519998550415, 115.654296875, 71.0, 30.0, 0.0, 2.0, 23.0 -CC=C1CC(=C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)C23, 0.0552720092236996, 0.235100001096725, , 5.0, 1.0, 0.0, 2.0, 2.67000007629395, 27.0, 0.137999996542931, 88.9273986816406, 48.0, 2.0, 0.0, 0.0, 2.0 -CCOc1ccc(N=C(C)O)cc1N(=O)=O, 0.00644809007644653, 0.0803000032901764, , 13.0, 4.0, 6.0, 1.0, 1.89999997615814, 16.0, 2.49499988555908, 28.3962001800537, 28.0, 4.0, 6.0, 0.0, 2.0 -Cl.CCCCNN, 2.33784103393555, -1.52900004386902, , 2.0, 3.0, 0.0, 2.0, 1.57000005245209, 5.0, 1.07200002670288, 25.0181999206543, 20.0, 6.0, 0.0, 0.0, 4.0 -O=NN1CCCC1, 0.444355547428131, -0.666599988937378, , 3.0, 1.0, 0.0, 0.0, 1.57000005245209, 7.0, 0.46000000834465, 23.9046993255615, 15.0, 2.0, 0.0, 0.0, 0.0 -N=c1ccc2nc3c(C)cccn3c2[nH]1, 0.00364816002547741, -0.0604000017046928, , 3.0, 0.0, 0.0, 3.0, 2.23000001907349, 17.0, 1.86600005626678, 41.2084999084473, 31.0, 0.0, 5.0, 0.0, 0.0 -CC(O)COC(C)(C)C, 0.186364889144897, 0.431699991226196, , 0.0, 3.0, 0.0, 1.0, 2.00999999046326, 8.0, 1.07099997997284, 37.693000793457, 25.0, 9.0, 0.0, 0.0, 3.0 -CCN(N)C=O, 0.895862221717834, -0.94650000333786, , 4.0, 2.0, 0.0, 1.0, 1.46000003814697, 5.0, -1.20700001716614, 24.0685005187988, 14.0, 6.0, 0.0, 0.0, 2.0 -O=C1N(SC(Cl)(Cl)C(Cl)Cl)C(=O)C2CC=CCC12, 7.41854190826416, 2.72370004653931, , 5.0, 3.0, 0.0, 0.0, 1.67999994754791, 19.0, 2.76999998092651, 77.7978973388672, 27.0, 7.0, 0.0, 0.0, 2.0 -Nc1ccc2ccccc2c1, 0.562350034713745, -0.749899983406067, , 11.0, 0.0, 10.0, 1.0, 2.45000004768372, 12.0, 3.8529999256134, 4.22209978103638, 20.0, 0.0, 11.0, 0.0, 0.0 -CC(=NNC(=O)c1ccncc1)O, 0.49914225935936, -0.706499993801117, , 12.0, 3.0, 6.0, 2.0, 1.78999996185303, 13.0, 1.19599997997284, 21.3423004150391, 22.0, 7.0, 6.0, 0.0, 2.0 -c1ccc2ccoc2c1, 0.0237468108534813, -0.154100000858307, , 7.0, 0.0, 6.0, 0.0, 2.23000001907349, 10.0, 2.64599990844727, 1.61909997463226, 15.0, 0.0, 10.0, 0.0, 0.0 -COc1cc2OC3OC=CC3c2c2oc3cccc(O)c3c(=O)c12, 2.14710402488708, -1.46529996395111, , 18.0, 1.0, 12.0, 1.0, 2.77999997138977, 28.0, 1.72200000286102, 35.6242980957031, 36.0, 2.0, 12.0, 0.0, 0.0 -CC=NN(C)C=O, 0.391500502824783, -0.625699996948242, , 5.0, 2.0, 0.0, 0.0, 1.57000005245209, 6.0, 0.550999999046326, 27.4659996032715, 15.0, 7.0, 0.0, 0.0, 2.0 -CCN(CC)C(=S)SCC(=C)Cl, 10.0267219543457, 3.16650009155273, , 3.0, 6.0, 0.0, 0.0, 1.89999997615814, 11.0, 2.74499988555908, 62.7835998535156, 26.0, 12.0, 0.0, 0.0, 3.0 -Cl.Cl.C=CCNNCC=C, 0.356886774301529, 0.597400009632111, , 2.0, 5.0, 0.0, 2.0, 1.67999994754791, 7.0, 2.83800005912781, 36.3188018798828, 24.0, 8.0, 0.0, 0.0, 3.0 -Cl.Cl.Nc1ccc(C)c(N)c1, 0.735820829868317, -0.857800006866455, , 8.0, 0.0, 6.0, 2.0, 1.78999996185303, 9.0, 1.87199997901917, 13.9462995529175, 23.0, 0.0, 6.0, 0.0, 0.0 -ClC(Cl)C(Cl)Cl, 5.75616073608398, 2.39919996261597, , 0.0, 1.0, 0.0, 0.0, 1.24000000953674, 5.0, 2.57599997520447, 30.7637996673584, 8.0, 6.0, 0.0, 0.0, 2.0 -Cl.Cl.Nc1ccc(cc1)Cc1ccc(N)cc1, 1.08910095691681, -1.04359996318817, , 7.0, 2.0, 12.0, 2.0, 2.45000004768372, 16.0, 4.71500015258789, 13.0452003479004, 33.0, 0.0, 12.0, 0.0, 0.0 -NN=C(O)c1cccnc1, 0.458464413881302, -0.677100002765656, , 10.0, 1.0, 6.0, 2.0, 1.67999994754791, 10.0, 0.319999992847443, 13.7604999542236, 17.0, 4.0, 6.0, 0.0, 0.0 -ClCOCCl, 0.854330480098724, 0.924300014972687, , 0.0, 2.0, 0.0, 0.0, 1.35000002384186, 4.0, 0.833999991416931, 22.2912998199463, 9.0, 5.0, 0.0, 0.0, 0.0 -O=Nc1ccc(cc1)Nc1ccccc1, 0.196869686245918, -0.443699985742569, , 15.0, 3.0, 12.0, 1.0, 2.45000004768372, 16.0, 4.23400020599365, 4.74289989471436, 25.0, 2.0, 12.0, 0.0, 0.0 -CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)O, 2.64550232887268, -1.62650001049042, , 13.0, 7.0, 6.0, 1.0, 2.23000001907349, 19.0, 2.30800008773804, 45.4058990478516, 38.0, 10.0, 6.0, 0.0, 3.0 -OC(=NCO)C=C, 1.09369766712189, -1.04579997062683, , 5.0, 2.0, 0.0, 2.0, 1.57000005245209, 6.0, -0.151999995112419, 25.4099998474121, 14.0, 7.0, 0.0, 0.0, 3.0 -CC(=NN)O, 0.445155829191208, -0.667200028896332, , 4.0, 0.0, 0.0, 2.0, 1.35000002384186, 4.0, -0.397000014781952, 19.1849002838135, 11.0, 5.0, 0.0, 0.0, 2.0 -CCCCCC(=N)O, 0.738740265369415, -0.859499990940094, , 3.0, 4.0, 0.0, 2.0, 1.89999997615814, 7.0, 2.28600001335144, 27.6590995788574, 21.0, 8.0, 0.0, 0.0, 6.0 -Cl.Cl.Clc1cc(ccc1N)c1ccc(N)c(Cl)c1, 0.000125439997646026, -0.0111999996006489, , 14.0, 1.0, 12.0, 2.0, 2.11999988555908, 17.0, 3.91599988937378, 19.6753997802734, 30.0, 0.0, 12.0, 0.0, 0.0 -N=c1scc([nH]1)c1ccc(o1)N(=O)=O, 0.154370412230492, 0.392899990081787, , 8.0, 2.0, 5.0, 2.0, 1.46000003814697, 15.0, 1.60199999809265, 29.1082000732422, 21.0, 2.0, 5.0, 0.0, 0.0 -N1CC1, 0.157767847180367, -0.397199988365173, , 0.0, 0.0, 0.0, 1.0, 1.57000005245209, 3.0, -0.386000007390976, 12.7243995666504, 8.0, 0.0, 0.0, 0.0, 0.0 -CN(C)N=C(O)CCC(=O)O, 0.00115599995478988, -0.034000001847744, , 4.0, 4.0, 0.0, 2.0, 1.57000005245209, 10.0, -0.247999995946884, 39.0854988098145, 23.0, 11.0, 0.0, 0.0, 4.0 -Cl.COC(=O)C1=CCCN(C)C1, 0.0179828107357025, 0.134100005030632, , 5.0, 2.0, 0.0, 0.0, 1.89999997615814, 11.0, 0.684000015258789, 42.0176010131836, 26.0, 4.0, 0.0, 0.0, 0.0 -OCCn1c(C)ncc1N(=O)=O, 0.175728633999825, -0.419200003147125, , 2.0, 3.0, 0.0, 2.0, 1.46000003814697, 12.0, 0.017000000923872, 23.6714992523193, 21.0, 3.0, 5.0, 0.0, 2.0 -O.O.O.[Mo], , , , 0.0, 0.0, 0.0, 3.0, 1.01999998092651, 0.0, -1.40100002288818, , 10.0, 0.0, 0.0, 0.0, 0.0 -Nc1ccc2c(c1)C(=O)c1ccccc1C2=O, 1.63200628757477, -1.2775000333786, , 17.0, 0.0, 12.0, 1.0, 2.67000007629395, 19.0, 2.62199997901917, 14.9140996932983, 26.0, 0.0, 12.0, 0.0, 0.0 -O=N(=O)c1ccc(o1)c1cnc2ccccn12, 0.03515625, -0.1875, , 17.0, 2.0, 14.0, 0.0, 2.00999999046326, 19.0, 2.58500003814697, 7.40290021896362, 24.0, 3.0, 15.0, 0.0, 0.0 -O=C1C=CC(=O)C=C1, 0.000353440002072603, -0.0187999997287989, , 8.0, 0.0, 0.0, 0.0, 1.89999997615814, 8.0, -0.228000000119209, 31.0287990570068, 12.0, 0.0, 0.0, 0.0, 0.0 -Nc1ccc(N)c(c1)N(=O)=O, 2.391352891922, -1.54639995098114, , 11.0, 1.0, 6.0, 2.0, 1.57000005245209, 11.0, 1.48099994659424, 11.3299999237061, 18.0, 2.0, 6.0, 0.0, 0.0 -ClCC(C)Cl, 2.25330114364624, 1.50109994411469, , 0.0, 1.0, 0.0, 0.0, 1.57000005245209, 4.0, 2.03699994087219, 25.2399997711182, 11.0, 5.0, 0.0, 0.0, 3.0 -c1ccccc1, 0.0, 0.0, , 6.0, 0.0, 6.0, 0.0, 2.11999988555908, 6.0, 4.06199979782104, 0.0, 12.0, 0.0, 6.0, 0.0, 0.0 -Cc1cnc2ccc3c([nH]c(=N)n3C)c2n1, 0.00522729009389877, 0.0723000019788742, , 14.0, 0.0, 10.0, 2.0, 2.11999988555908, 18.0, 2.33800005912781, 22.6289005279541, 27.0, 0.0, 11.0, 0.0, 0.0 -N=N[N][C@H]1C[C@@H](OC1CO)n1cc(C)c(O)nc1=O, 18.0523014068604, -4.2487998008728, , 4.0, 3.0, 0.0, 4.0, 1.57000005245209, 20.0, -0.907000005245209, 55.6195983886719, 36.0, 3.0, 0.0, 0.0, 0.0 -Clc1ccc(Oc2ccc(cc2)N(=O)=O)c(Cl)c1, 1.65868639945984, 1.2878999710083, , 16.0, 3.0, 12.0, 0.0, 2.11999988555908, 19.0, 4.76300001144409, 15.7361001968384, 25.0, 2.0, 12.0, 0.0, 0.0 -ClC(Cl)C(Cl)(Cl)Cl, 8.33938884735107, 2.88779997825623, , 0.0, 1.0, 0.0, 0.0, 1.12999999523163, 6.0, 3.22900009155273, 36.3208999633789, 8.0, 7.0, 0.0, 0.0, 2.0 -O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl, 8.59251976013184, 2.93129992485046, , 11.0, 2.0, 6.0, 0.0, 1.67999994754791, 17.0, 3.80200004577637, 40.8891983032227, 20.0, 5.0, 6.0, 0.0, 0.0 -ClCC(Cl)(Cl)Cl, 5.97362470626831, 2.44409990310669, , 0.0, 1.0, 0.0, 0.0, 1.24000000953674, 5.0, 2.81100010871887, 31.2667999267578, 8.0, 6.0, 0.0, 0.0, 2.0 -ClCCN(CCCl)c1ccc(cc1)CC(=O)Oc1ccc2c(CCC3[C@@H]2CCC2(C)[C@H](CC[C@@H]32)OC(=O)Cc2ccc(cc2)N(CCCl)CCCl)c1, 11.7957906723022, 3.43449997901917, , 9.0, 18.0, 18.0, 0.0, 4.98000001907349, 57.0, 12.5939998626709, 135.104705810547, 102.0, 7.0, 18.0, 2.0, 2.0 -Cl.Cl.Cc1cc(ccc1N)c1ccc(N)c(C)c1, 0.0465696416795254, -0.215800002217293, , 14.0, 1.0, 12.0, 2.0, 2.55999994277954, 17.0, 4.36999988555908, 19.4484004974365, 36.0, 0.0, 12.0, 0.0, 0.0 -OCC1O[C@H](O)C(N=C(O)N(C)N=O)[C@@H](O)[C@@H]1O, 3.02725195884705, -1.73989999294281, , 6.0, 4.0, 0.0, 5.0, 1.24000000953674, 18.0, -2.33699989318848, 56.0966987609863, 33.0, 7.0, 0.0, 0.0, 0.0 -CC(=O)O.N=c1[nH]c(C)c2c(c1)[nH]c1ccccc21, 0.449972629547119, -0.670799970626831, , 7.0, 0.0, 6.0, 3.0, 2.45000004768372, 20.0, , 35.1880989074707, 35.0, 4.0, 10.0, , 2.0 -O=NOCC(C)C, 2.14593195915222, -1.46490001678467, , 3.0, 3.0, 0.0, 0.0, 1.57000005245209, 6.0, 1.92999994754791, 25.7915000915527, 16.0, 7.0, 0.0, 0.0, 3.0 -C1COC1=O, 0.00199808995239437, -0.0447000004351139, , 3.0, 0.0, 0.0, 0.0, 1.57000005245209, 5.0, -0.138999998569489, 15.5530996322632, 9.0, 0.0, 0.0, 0.0, 0.0 -N=c1ccc2nc3ccccn3c2[nH]1, 1.05144512653351, -1.02540004253387, , 3.0, 0.0, 0.0, 3.0, 2.11999988555908, 16.0, 1.56900000572205, 34.0446014404297, 28.0, 0.0, 5.0, 0.0, 0.0 -Clc1ccc(cc1)C(C(Cl)Cl)c1ccc(Cl)cc1, 7.04318523406982, 2.6538999080658, , 6.0, 3.0, 12.0, 0.0, 2.55999994277954, 19.0, 6.36700010299683, 30.1860008239746, 28.0, 4.0, 12.0, 1.0, 2.0 -ClCCN(CCCl)c1ccc(cc1)C[C@H](N)C(=O)O, 0.215110436081886, 0.463800013065338, , 7.0, 8.0, 6.0, 2.0, 2.23000001907349, 19.0, 0.514999985694885, 52.6076011657715, 37.0, 7.0, 6.0, 0.0, 3.0 -CC1CO1, 0.0200505591928959, -0.141599997878075, , 0.0, 0.0, 0.0, 0.0, 1.67999994754791, 4.0, 0.270000010728836, 15.6279001235962, 10.0, 0.0, 0.0, 0.0, 0.0 -Cl.Cl.NNCc1ccccc1, 1.00861847400665, -1.00429999828339, , 6.0, 2.0, 6.0, 2.0, 1.78999996185303, 9.0, 3.14199995994568, 13.2962999343872, 23.0, 3.0, 6.0, 0.0, 0.0 -Clc1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl, 7.12356090545654, 2.66899991035461, , 14.0, 0.0, 12.0, 0.0, 2.11999988555908, 20.0, 4.15999984741211, 25.7005996704102, 22.0, 0.0, 12.0, 0.0, 0.0 -CCC(=C(c1ccc(OCCN(C)C)cc1)c1ccccc1)c1ccccc1.OC(=O)CC(O)(CC(=O)O)C(=O)O, 0.854885160923004, -0.924600005149841, , 21.0, 13.0, 18.0, 4.0, 3.99000000953674, 42.0, 8.50899982452393, 79.1876983642578, 78.0, 13.0, 18.0, 2.0, 5.0 -Oc1ncc(F)c(O)n1, 0.194392815232277, -0.4408999979496, , 8.0, 0.0, 6.0, 2.0, 1.35000002384186, 9.0, -0.503000020980835, 6.00169992446899, 12.0, 0.0, 6.0, 0.0, 0.0 -OC(=N)OC=C, 0.429942488670349, 0.655700027942657, , 6.0, 2.0, 0.0, 2.0, 1.46000003814697, 5.0, 0.949999988079071, 19.2166004180908, 11.0, 6.0, 0.0, 0.0, 0.0 -Clc1ccc(C)c(N)c1, 0.405004948377609, 0.636399984359741, , 7.0, 0.0, 6.0, 1.0, 2.00999999046326, 9.0, 1.97399997711182, 15.3397998809814, 17.0, 0.0, 6.0, 0.0, 0.0 -C=CCOCC1CO1, 0.147225692868233, 0.383700013160706, , 2.0, 4.0, 0.0, 0.0, 1.89999997615814, 8.0, 0.272000014781952, 30.919900894165, 18.0, 5.0, 0.0, 0.0, 3.0 -c1ccc2c(c1)[nH]c1ccccc21, 0.0, 0.0, , 13.0, 0.0, 12.0, 1.0, 2.67000007629395, 15.0, 4.19000005722046, 0.0, 21.0, 0.0, 15.0, 0.0, 0.0 -ClCCl, 1.15111446380615, 1.07290005683899, , 0.0, 0.0, 0.0, 0.0, 1.35000002384186, 2.0, 1.51900005340576, 16.4382991790771, 5.0, 3.0, 0.0, 0.0, 0.0 -O=C[C@H](CCCNC(=N)N)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CC(C)C)N=C(C)O, 0.0759002491831779, -0.275499999523163, , 4.0, 15.0, 0.0, 6.0, 2.55999994277954, 29.0, 2.73799991607666, 106.290199279785, 68.0, 30.0, 0.0, 2.0, 5.0 -ClCCCl, 2.28553915023804, 1.51180005073547, , 0.0, 1.0, 0.0, 0.0, 1.46000003814697, 3.0, 1.74000000953674, 20.6555995941162, 8.0, 4.0, 0.0, 0.0, 2.0 -ClCC(Br)CBr, 6.2235279083252, 2.49469995498657, , 0.0, 2.0, 0.0, 0.0, 1.46000003814697, 5.0, 3.0550000667572, 35.636100769043, 11.0, 6.0, 0.0, 0.0, 3.0 -OC(=N)N/N=C\c1ccc(o1)N(=O)=O, 0.0957283601164818, -0.309399992227554, , 14.0, 4.0, 5.0, 3.0, 1.24000000953674, 14.0, 2.30399990081787, 23.0333995819092, 20.0, 6.0, 5.0, 0.0, 0.0 -OC1=NC(=O)CN(C1)CC(C)N1CC(=NC(=O)C1)O, 6.1053466796875, -2.47090005874634, , 5.0, 3.0, 0.0, 2.0, 1.78999996185303, 20.0, -1.29999995231628, 64.4886016845703, 35.0, 3.0, 0.0, 0.0, 3.0 -COc1ccc(cc1N)N(=O)=O, 0.719612896442413, -0.848299980163574, , 11.0, 2.0, 6.0, 1.0, 1.67999994754791, 12.0, 1.20899999141693, 14.4237003326416, 20.0, 2.0, 6.0, 0.0, 0.0 -ClCCNP1(=O)OCCCN1CCCl, 0.0070728100836277, 0.0841000005602837, , 5.0, 5.0, 0.0, 1.0, 1.46000003814697, 14.0, 0.834999978542328, 55.7243003845215, 29.0, 4.0, 0.0, 0.0, 2.0 -ClCCOP(=O)(OCCCl)OCCCl, 4.85673427581787, 2.20379996299744, , 5.0, 9.0, 0.0, 0.0, 1.24000000953674, 13.0, 1.60500001907349, 56.1287002563477, 26.0, 14.0, 0.0, 0.0, 2.0 -CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC, 5.24043655395508, -2.28920006752014, , 3.0, 19.0, 0.0, 0.0, 3.44000005722046, 25.0, 7.35599994659424, 92.5029983520508, 68.0, 26.0, 0.0, 2.0, 7.0 -CC(=NO)CC, 0.0158508103340864, -0.125900000333786, , 3.0, 1.0, 0.0, 1.0, 1.67999994754791, 5.0, 0.680999994277954, 24.7532005310059, 15.0, 6.0, 0.0, 0.0, 4.0 -COc1ccc(C)cc1N, 0.0255040898919106, -0.159700006246567, , 8.0, 1.0, 6.0, 1.0, 2.11999988555908, 10.0, 1.64499998092651, 17.0400009155273, 21.0, 2.0, 6.0, 0.0, 0.0 -Clc1ccc2N=C(O)C(O)N=C(c3ccccc3)c2c1, 0.054943360388279, 0.234400004148483, , 17.0, 1.0, 12.0, 2.0, 2.55999994277954, 22.0, 4.36499977111816, 26.4554996490479, 31.0, 0.0, 12.0, 0.0, 0.0 -CCOc1ccc(cc1)N=C(C)O, 0.0161036103963852, 0.126900002360344, , 10.0, 3.0, 6.0, 1.0, 2.23000001907349, 13.0, 2.60800004005432, 25.5104007720947, 26.0, 4.0, 6.0, 0.0, 2.0 -CCCN(CCC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O, 0.322510421276093, 0.567900002002716, , 13.0, 8.0, 6.0, 0.0, 1.78999996185303, 23.0, 4.84499979019165, 42.1492004394531, 39.0, 7.0, 6.0, 0.0, 3.0 -COC(C)(C)C, 0.963931262493134, 0.981800019741058, , 0.0, 1.0, 0.0, 0.0, 1.89999997615814, 5.0, 1.32000005245209, 26.8162994384766, 18.0, 6.0, 0.0, 0.0, 0.0 -CN(C)c1ccc(cc1)C(=O)c1ccc(cc1)N(C)C, 0.0295152403414249, 0.171800002455711, , 16.0, 4.0, 12.0, 0.0, 3.0, 21.0, 3.60899996757507, 33.9287986755371, 40.0, 3.0, 12.0, 0.0, 0.0 -C1CCCO1, 0.499707609415054, -0.706900000572205, , 0.0, 0.0, 0.0, 0.0, 1.78999996185303, 5.0, 0.526000022888184, 16.86669921875, 13.0, 0.0, 0.0, 0.0, 0.0 -NN=CO, 0.556515991687775, -0.745999991893768, , 4.0, 0.0, 0.0, 2.0, 1.24000000953674, 3.0, -0.633000016212463, 15.1128997802734, 8.0, 4.0, 0.0, 0.0, 0.0 -Clc1ccc(O)c(Cc2ccccc2)c1, 0.547896027565002, 0.740199983119965, , 7.0, 2.0, 12.0, 1.0, 2.67000007629395, 16.0, 5.51700019836426, 12.7812004089355, 26.0, 0.0, 12.0, 1.0, 0.0 -C[C@H]1OC(=O)c2c(O)c(cc(Cl)c2C1)C(=N[C@@H](Cc1ccccc1)C(=O)O)O, 0.0255680102854967, -0.159899994730949, , 13.0, 5.0, 12.0, 3.0, 2.77999997138977, 30.0, 4.59299993515015, 52.5177993774414, 46.0, 8.0, 12.0, 1.0, 3.0 -OCCN(CCO)c1ccc(NC)c(c1)N(=O)=O, 1.50234043598175, -1.2257000207901, , 11.0, 7.0, 6.0, 3.0, 1.89999997615814, 18.0, 1.08200001716614, 38.7584991455078, 35.0, 7.0, 6.0, 0.0, 2.0 -OCC1=C[C@H]2[C@H]3C(O)([C@H](O)[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1)C3(C)C, 1.21682965755463, -1.10309994220734, , 4.0, 1.0, 0.0, 5.0, 3.0, 29.0, -1.05200004577637, 94.7273025512695, 54.0, 2.0, 0.0, 0.0, 0.0 -Cc1c(cccc1C)N=c1cc(Cl)nc(SCC(=NCCO)O)[nH]1, 2.10830402374268, 1.45200002193451, , 9.0, 6.0, 6.0, 4.0, 2.33999991416931, 25.0, 2.47300004959106, 72.8536987304688, 47.0, 8.0, 6.0, 0.0, 2.0 -Cl[C@H]1[C@H](Cl)[C@H](Cl)C(Cl)[C@H](Cl)C1Cl, 17.3339004516602 17.3339004516602 17.3339004516602 17.3339004516602, 4.16340017318726 4.16340017318726 4.16340017318726 4.16340017318726, , 0.0 0.0 0.0 0.0, 0.0 0.0 0.0 0.0, 0.0 0.0 0.0 0.0, 0.0 0.0 0.0 0.0, 1.46000003814697 1.46000003814697 1.46000003814697 1.46000003814697, 12.0 12.0 12.0 12.0, 3.83400011062622 3.83400011062622 3.83400011062622 3.83400011062622, 54.0810012817383 54.0810012817383 54.0810012817383 54.0810012817383, 18.0 18.0 18.0 18.0, 0.0 0.0 0.0 0.0, 0.0 0.0 0.0 0.0, 0.0 0.0 0.0 0.0, 0.0 0.0 0.0 0.0 -O=C1CCCN1C, 0.599230825901031, -0.774100005626678, , 3.0, 0.0, 0.0, 0.0, 1.78999996185303, 7.0, -0.170000001788139, 25.3111991882324, 16.0, 0.0, 0.0, 0.0, 0.0 -ClC1=C(Cl)C2(Cl)C3C4C=CC(C4)C3C1(Cl)C2(Cl)Cl, 9.36849689483643, 3.06080007553101, , 2.0, 0.0, 0.0, 0.0, 2.11999988555908, 21.0, 4.1560001373291, 78.0286026000977, 26.0, 0.0, 0.0, 0.0, 0.0 -ClC(Cl)(Cl)c1ccccc1, 2.85001921653748, 1.68819999694824, , 6.0, 1.0, 6.0, 0.0, 1.89999997615814, 10.0, 4.9539999961853, 20.9389991760254, 15.0, 4.0, 6.0, 0.0, 0.0 -N=c1scc([nH]1)c1ccc(cc1)N(=O)=O, 0.299208998680115, 0.546999990940094, , 9.0, 2.0, 6.0, 2.0, 1.78999996185303, 16.0, 2.81800007820129, 27.4890995025635, 24.0, 2.0, 6.0, 0.0, 0.0 -OC=NN=CO, 0.090600997209549, -0.300999999046326, , 6.0, 1.0, 0.0, 2.0, 1.24000000953674, 5.0, 0.667999982833862, 19.657600402832, 10.0, 6.0, 0.0, 0.0, 0.0 -ClC(Br)Br, 4.09981489181519, 2.02480006217957, , 0.0, 0.0, 0.0, 0.0, 1.24000000953674, 3.0, 2.75, 26.9811992645264, 5.0, 4.0, 0.0, 0.0, 0.0 -O=C1c2ccccc2CN2N1Cc1ccccc1C2=O, 1.55351293087006, -1.24639999866486, , 18.0, 0.0, 12.0, 0.0, 2.77999997138977, 23.0, 3.40400004386902, 24.3073997497559, 32.0, 0.0, 12.0, 0.0, 0.0 -Nc1ccc(cc1)c1ccc(F)cc1, 0.0730080381035805, -0.27020001411438, , 13.0, 1.0, 12.0, 1.0, 2.55999994277954, 15.0, 4.11100006103516, 5.09460020065308, 24.0, 0.0, 12.0, 0.0, 0.0 -N=c1o[nH]c(/C=C/c2ccc(o2)N(=O)=O)n1, 0.00281961006112397, 0.0531000010669231, , 10.0, 3.0, 5.0, 3.0, 1.46000003814697, 17.0, 2.11700010299683, 31.3509006500244, 24.0, 2.0, 5.0, 0.0, 2.0 -O=N(=O)c1ccccc1C, 0.354501157999039, 0.595399975776672, , 9.0, 1.0, 6.0, 0.0, 1.89999997615814, 10.0, 3.00600004196167, 8.38790035247803, 17.0, 3.0, 6.0, 0.0, 0.0 -ClC(Cl)C(=O)O, 0.931611061096191, 0.965200006961823, , 3.0, 1.0, 0.0, 1.0, 1.24000000953674, 5.0, 0.570999979972839, 22.619499206543, 8.0, 6.0, 0.0, 0.0, 2.0 -[Na+].CCC1(c2ccccc2)C(=NC(=O)N=C1O)[O-], , , , 8.0, 2.0, 6.0, 1.0, 2.11999988555908, 18.0, 3.76099991798401, , 29.0, 2.0, 6.0, 0.0, 2.0 -O=NN1CCCCC1, 0.911261141300201, -0.954599976539612, , 3.0, 1.0, 0.0, 0.0, 1.67999994754791, 8.0, 0.818000018596649, 26.8162994384766, 18.0, 2.0, 0.0, 0.0, 0.0 -CCN=C(O)Nc1ncc(s1)N(=O)=O, 0.357603996992111, 0.59799998998642, , 12.0, 4.0, 5.0, 3.0, 1.24000000953674, 14.0, 1.09899997711182, 31.4605007171631, 22.0, 6.0, 5.0, 0.0, 2.0 -Cc1cc(O)c2c(c1O)C(=O)C13C(=C(O)C4C(O)C3C3C(O)C1C(=C1C(=O)c5c(O)cc(C)c(O)c5C(=O)C431)O)C2=O, 16.7477378845215, -4.09240007400513, , 15.0, 0.0, 12.0, 8.0, 3.44000005722046, 49.0, -3.10199999809265, 95.5121994018555, 64.0, 0.0, 12.0, 1.0, 0.0 -CCCl, 1.20340895652771, 1.09700000286102, , 0.0, 0.0, 0.0, 0.0, 1.57000005245209, 2.0, 1.39800000190735, 15.6061000823975, 8.0, 3.0, 0.0, 0.0, 2.0 -c1ccc(cc1)NNc1ccccc1, 0.706944644451141, -0.840799987316132, , 14.0, 3.0, 12.0, 2.0, 2.55999994277954, 15.0, 5.67000007629395, 6.59999990463257, 26.0, 2.0, 12.0, 1.0, 0.0 -CCOC(=O)C=C, 0.743733763694763, 0.862399995326996, , 5.0, 3.0, 0.0, 0.0, 1.78999996185303, 6.0, 0.955999970436096, 26.3542995452881, 15.0, 7.0, 0.0, 0.0, 3.0 -Clc1ccc(cc1)C(=C(Cl)Cl)c1ccc(Cl)cc1, 7.51472568511963, 2.74130010604858, , 14.0, 2.0, 12.0, 0.0, 2.55999994277954, 19.0, 6.5149998664856, 30.6431007385254, 26.0, 4.0, 12.0, 1.0, 2.0 -ClCCN(CCCl)P1(=O)NCCCO1, 0.0070728100836277, 0.0841000005602837, , 5.0, 5.0, 0.0, 1.0, 1.46000003814697, 14.0, 0.834999978542328, 55.7243003845215, 29.0, 7.0, 0.0, 0.0, 2.0 -CN(N=O)c1ncnc2[nH]cnc12, 0.000132250002934597, -0.0115000000223517, , 11.0, 2.0, 6.0, 2.0, 1.35000002384186, 14.0, -0.261000007390976, 14.3537998199463, 18.0, 4.0, 10.0, 0.0, 0.0 -[Na+].Cn1n(c2ccccc2)c(=O)c(N(C)CS(=O)(=O)[O-])c1C, , , , 10.0, 4.0, 6.0, 0.0, 1.89999997615814, 22.0, 0.335999995470047, , 40.0, 7.0, 6.0, 0.0, 0.0 -COC1=CC(=O)C[C@@H](C)C21Oc1c(Cl)c(OC)cc(OC)c1C2=O, 0.0871430411934853, -0.295199990272522, , 11.0, 3.0, 6.0, 0.0, 2.55999994277954, 26.0, 0.91100001335144, 64.8328018188477, 41.0, 2.0, 6.0, 0.0, 0.0 -ClC(Cl)Cl, 2.6153359413147, 1.6172000169754, , 0.0, 0.0, 0.0, 0.0, 1.24000000953674, 3.0, 2.07399988174438, 21.364200592041, 5.0, 4.0, 0.0, 0.0, 0.0 -C=CCc1ccc(OC)c(OC)c1, 0.855809986591339, 0.925100028514862, , 8.0, 4.0, 6.0, 0.0, 2.45000004768372, 13.0, 3.00300002098083, 29.5333995819092, 27.0, 3.0, 6.0, 0.0, 3.0 -O=C=Nc1ccc(C)c(N=C=O)c1, 0.393881767988205, -0.627600014209747, , 12.0, 2.0, 6.0, 0.0, 2.00999999046326, 13.0, 5.42600011825562, 20.3850994110107, 19.0, 3.0, 6.0, 1.0, 0.0 -[Na+].[O-]/C=C\C=O, , , , 5.0, 1.0, 0.0, 0.0, 1.46000003814697, 4.0, -0.0439999997615814, , 9.0, 5.0, 0.0, 0.0, 3.0 -O=N(=O)C(N(=O)=O)(N(=O)=O)N(=O)=O, 2.11935353279114, 1.45580005645752, , 3.0, 4.0, 0.0, 0.0, 0.25, 12.0, 0.796999990940094, 13.8470001220703, 13.0, 13.0, 0.0, 0.0, 0.0 -[Na+].[Na+].Nc1ccc(/N=N/c2ccc(cc2)c2ccc(cc2)/N=N/c2c(N)c3c(cc2S(=O)(=O)[O-])cc(c(/N=N/c2ccccc2)c3[O-])S(=O)(=O)O)c(N)c1, , , , 52.0, 9.0, 34.0, 4.0, 3.0, 57.0, 7.45599985122681, , 79.0, 3.0, 35.0, 2.0, 0.0 -O=N(=O)c1c(C)c(N(=O)=O)c(c(N(=O)=O)c1C)C(C)(C)C, 7.29216003417969, 2.70040011405945, , 15.0, 4.0, 6.0, 0.0, 1.78999996185303, 21.0, 4.47599983215332, 38.7883987426758, 36.0, 3.0, 6.0, 0.0, 0.0 -Cl.COc1ccccc1N, 0.642722904682159, -0.801699995994568, , 8.0, 1.0, 6.0, 1.0, 1.89999997615814, 9.0, 1.83399999141693, 11.5378999710083, 20.0, 2.0, 6.0, 0.0, 0.0 -ClC(=C(Cl)Cl)Cl, 5.89906930923462, 2.42880010604858, , 2.0, 0.0, 0.0, 0.0, 1.24000000953674, 5.0, 3.02600002288818, 30.9454002380371, 6.0, 6.0, 0.0, 0.0, 2.0 -Cn1cnc(N(=O)=O)c1Sc1ncnc2[nH]cnc12, 0.434940248727798, 0.659500002861023, , 8.0, 3.0, 6.0, 3.0, 1.35000002384186, 21.0, 0.365000009536743, 19.2740001678467, 25.0, 2.0, 15.0, 0.0, 0.0 -Cl.ClCCN(Cc1ccccc1)C(C)COc1ccccc1, 0.423410475254059, 0.650699973106384, , 7.0, 8.0, 12.0, 0.0, 3.0, 22.0, 7.06099987030029, 38.2780990600586, 45.0, 9.0, 12.0, 1.0, 3.0 -c1ccc2ccccc2c1, 0.0, 0.0, , 10.0, 0.0, 10.0, 0.0, 2.55999994277954, 11.0, 5.93800020217896, 0.0, 18.0, 0.0, 11.0, 1.0, 0.0 -O1CC1, 0.0171348098665476, -0.130899995565414, , 0.0, 0.0, 0.0, 0.0, 1.57000005245209, 3.0, -0.189999997615814, 11.0434999465942, 7.0, 0.0, 0.0, 0.0, 0.0 -Cl.Clc1ccc(N)c(C)c1, 0.405004948377609, 0.636399984359741, , 7.0, 0.0, 6.0, 1.0, 1.89999997615814, 9.0, 2.48600006103516, 15.3397998809814, 19.0, 0.0, 6.0, 0.0, 0.0 -O=Cc1ccccc1, 0.0370177589356899, -0.192399993538857, , 8.0, 1.0, 6.0, 0.0, 2.11999988555908, 8.0, 3.07999992370605, 6.29390001296997, 14.0, 2.0, 6.0, 0.0, 0.0 -Cl.Cl.CNNC, 0.404750436544418, -0.63620001077652, , 2.0, 1.0, 0.0, 2.0, 1.24000000953674, 3.0, 1.60800004005432, 17.9934005737305, 16.0, 4.0, 0.0, 0.0, 0.0 -CN(C=O)/N=C/CCCC, 1.26675021648407, -1.12549996376038, , 5.0, 5.0, 0.0, 0.0, 1.89999997615814, 9.0, 1.94200003147125, 38.3126983642578, 24.0, 10.0, 0.0, 0.0, 5.0 -ClC=C, 1.00400400161743, 1.00199997425079, , 2.0, 0.0, 0.0, 0.0, 1.57000005245209, 2.0, 1.54900002479553, 14.7774000167847, 6.0, 3.0, 0.0, 0.0, 0.0 -C=O, 0.781632781028748, -0.884100019931793, , 1.0, 0.0, 0.0, 0.0, 1.46000003814697, 1.0, 0.0209999997168779, 6.30700016021729, 4.0, 1.0, 0.0, 0.0, 0.0 -[SeH2+4].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-], , , , 4.0, 12.0, 0.0, 0.0, 2.23000001907349, 28.0, 4.86800003051758, , 73.0, 8.0, 0.0, 1.0, 2.0 -[O-][O+]=O, 0.668142735958099, -0.817399978637695, , 3.0, 0.0, 0.0, 0.0, 1.12999999523163, 2.0, -0.815999984741211, 1.44289994239807, 3.0, 3.0, 0.0, 0.0, 0.0 -NNc1scc(n1)c1ccc(o1)N(=O)=O, 0.391876012086868, -0.625999987125397, , 15.0, 3.0, 10.0, 2.0, 1.35000002384186, 16.0, 0.989000022411346, 20.8824996948242, 21.0, 2.0, 10.0, 0.0, 0.0 -OC(=O)C1C(C(=O)O)C2(Cl)C(=C(Cl)C1(Cl)C2(Cl)Cl)Cl, 5.96531772613525, 2.4423999786377, , 3.0, 2.0, 0.0, 2.0, 1.35000002384186, 20.0, 1.2849999666214, 71.7750015258789, 23.0, 3.0, 0.0, 0.0, 0.0 -CCSCCC(N)C(=O)O, 0.230304002761841, -0.479900002479553, , 3.0, 5.0, 0.0, 2.0, 1.67999994754791, 9.0, -1.49500000476837, 40.1720008850098, 23.0, 10.0, 0.0, 0.0, 4.0 -CC(=N)S, 0.30869135260582, 0.555599987506866, , 2.0, 0.0, 0.0, 1.0, 1.46000003814697, 3.0, 0.742999970912933, 20.3145999908447, 9.0, 4.0, 0.0, 0.0, 2.0 -CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O, 2.83383560180664, -1.68340003490448, , 18.0, 5.0, 12.0, 0.0, 3.10999989509583, 25.0, 5.66400003433228, 34.6782989501953, 43.0, 4.0, 12.0, 1.0, 4.0 -OCc1occ(O)c(=O)c1, 2.21414399147034, -1.48800003528595, , 1.0, 1.0, 0.0, 2.0, 1.67999994754791, 10.0, -1.56200003623962, 32.7886009216309, 20.0, 2.0, 0.0, 0.0, 0.0 -COc1ccc2c(c1)[nH]c1[C@H]3CC4[C@H](CC(OC(=O)c5cc(OC)c(OC)c(OC)c5)[C@H](OC)[C@H]4C(=O)OC)CN3CCc21, 0.196958437561989, -0.443800002336502, , 12.0, 10.0, 12.0, 1.0, 3.88000011444092, 49.0, 2.89499998092651, 99.9578018188477, 83.0, 4.0, 16.0, 0.0, 0.0 -ClC(Cl)Br, 3.31604099273682, 1.82099997997284, , 0.0, 0.0, 0.0, 0.0, 1.24000000953674, 3.0, 2.41199994087219, 24.172700881958, 5.0, 4.0, 0.0, 0.0, 0.0 -OCCN(N=O)C(=N)O, 0.0130188101902604, -0.114100001752377, , 6.0, 4.0, 0.0, 3.0, 1.12999999523163, 8.0, -0.857999980449677, 29.1236000061035, 16.0, 9.0, 0.0, 0.0, 2.0 -CN(C)/N=N\c1[nH]cnc1C(=O)N, 0.271128475666046, -0.520699977874756, , 3.0, 3.0, 0.0, 3.0, 1.35000002384186, 13.0, -1.77999997138977, 26.0491008758545, 22.0, 5.0, 5.0, 0.0, 0.0 -Nc1ccc(cc1)c1ccc(N)cc1, 2.24940013885498, -1.49979996681213, , 14.0, 1.0, 12.0, 2.0, 2.55999994277954, 15.0, 3.12199997901917, 8.44419956207275, 26.0, 0.0, 12.0, 0.0, 0.0 -CC(=Nc1nnc(s1)c1ccc(o1)N(=O)=O)O, 0.101251237094402, 0.318199992179871, , 16.0, 3.0, 10.0, 2.0, 1.35000002384186, 18.0, 1.28699994087219, 26.1991996765137, 23.0, 4.0, 10.0, 0.0, 2.0 -ClC/C=C/CCl, 3.91881608963013, 1.97959995269775, , 2.0, 2.0, 0.0, 0.0, 1.67999994754791, 5.0, 1.94000005722046, 30.9741992950439, 12.0, 6.0, 0.0, 0.0, 4.0 -Cl.NNC(=N)O, 0.448900014162064, -0.670000016689301, , 5.0, 1.0, 0.0, 4.0, 1.01999998092651, 4.0, -0.151999995112419, 16.2616004943848, 12.0, 5.0, 0.0, 0.0, 0.0 -O=NN1CCN(N=O)CC1, 0.0328334383666515, -0.181199997663498, , 3.0, 2.0, 0.0, 0.0, 1.24000000953674, 10.0, -0.512000024318695, 36.1629981994629, 18.0, 2.0, 0.0, 0.0, 0.0 -CC/C=C(/CC)\N(=O)=O, 0.249000996351242, -0.499000012874603, , 5.0, 3.0, 0.0, 0.0, 1.78999996185303, 8.0, 2.0699999332428, 30.1527004241943, 20.0, 9.0, 0.0, 0.0, 6.0 -c1ccco1, 0.0237468108534813, -0.154100000858307, , 5.0, 0.0, 5.0, 0.0, 1.78999996185303, 5.0, 1.01800000667572, 1.61909997463226, 9.0, 0.0, 5.0, 0.0, 0.0 -[K+].[O-][Br](=O)=O, , , , 4.0, 0.0, 0.0, 0.0, 0.910000026226044, 3.0, 0.0520000010728836, , 5.0, 4.0, 0.0, 0.0, 0.0 -ClC=C(Cl)Cl, 3.03735184669495, 1.74279999732971, , 2.0, 0.0, 0.0, 0.0, 1.35000002384186, 4.0, 2.64199995994568, 25.2621994018555, 6.0, 5.0, 0.0, 0.0, 2.0 -COP(=O)(OC)OC=C(Cl)Cl, 1.06750226020813, 1.03320002555847, , 7.0, 4.0, 0.0, 0.0, 1.12999999523163, 10.0, 1.20700001716614, 42.2757987976074, 18.0, 11.0, 0.0, 0.0, 2.0 -CCCCOP(=O)(OCCCC)OCCCC, 2.68304395675659, -1.63800001144409, , 5.0, 12.0, 0.0, 0.0, 2.23000001907349, 16.0, 3.35999989509583, 60.3110008239746, 44.0, 17.0, 0.0, 1.0, 4.0 -O=N(=O)c1ccc(C)c(c1)N(=O)=O, 0.301181435585022, 0.548799991607666, , 12.0, 2.0, 6.0, 0.0, 1.57000005245209, 13.0, 2.68199992179871, 11.273699760437, 19.0, 3.0, 6.0, 0.0, 0.0 -Oc1ccc(cc1)C1(OC(=O)c2ccccc12)c1ccc(O)cc1, 1.68117153644562, -1.29659998416901, , 9.0, 2.0, 18.0, 2.0, 3.22000002861023, 27.0, 4.90999984741211, 13.7238998413086, 38.0, 0.0, 18.0, 0.0, 0.0 -NNCCc1ccccc1.OS(=O)(=O)O, 1.97824227809906, -1.40649998188019, , 6.0, 3.0, 6.0, 4.0, 1.57000005245209, 14.0, 1.13399994373322, 30.9452991485596, 29.0, 5.0, 6.0, 0.0, 2.0 -O=C1C2(Cl)C3(Cl)C4(Cl)C2(Cl)C2(Cl)C1(Cl)C3(Cl)C2(Cl)C4(Cl)Cl, 20.239200592041, 4.4987998008728, , 2.0, 0.0, 0.0, 0.0, 1.35000002384186, 25.0, 3.7260000705719, 83.1997985839844, 21.0, 0.0, 0.0, 0.0, 0.0 -Nc1ccc(cc1)Oc1ccc(N)cc1, 2.73538517951965, -1.65390002727509, , 15.0, 2.0, 12.0, 2.0, 2.45000004768372, 16.0, 2.62400007247925, 10.0633001327515, 27.0, 0.0, 12.0, 0.0, 0.0 -COc1cc(/N=N/c2ccccc2)ccc1N, 0.642722904682159, -0.801699995994568, , 16.0, 3.0, 12.0, 1.0, 2.45000004768372, 18.0, 4.41499996185303, 11.5378999710083, 30.0, 2.0, 12.0, 0.0, 0.0 -Cl.CCNN, 0.439834237098694, -0.6632000207901, , 2.0, 1.0, 0.0, 2.0, 1.35000002384186, 3.0, 0.144999995827675, 18.5746002197266, 14.0, 4.0, 0.0, 0.0, 2.0 -CC(=O)OCc1ccccc1, 0.00484415981918573, -0.0696000009775162, , 6.0, 3.0, 6.0, 0.0, 2.23000001907349, 11.0, 3.1489999294281, 16.4283008575439, 21.0, 5.0, 6.0, 0.0, 2.0 -ClC1[C@]2(Cl)C(C)(C)C(=C)[C@@]1(Cl)C(Cl)(Cl)C2(Cl)Cl, 27.1816253662109, 5.21360015869141, , 2.0, 0.0, 0.0, 0.0, 1.78999996185303, 18.0, 4.35300016403198, 76.4124984741211, 26.0, 0.0, 0.0, 0.0, 0.0 -Nc1cc(Cl)c(N)c(Cl)c1, 0.000125439997646026, -0.0111999996006489, , 8.0, 0.0, 6.0, 2.0, 1.67999994754791, 10.0, 0.927999973297119, 19.6753997802734, 16.0, 0.0, 6.0, 0.0, 0.0 -CCN(N=O)C(=N)NN(=O)=O, 0.0548028089106083, 0.234099999070168, , 9.0, 5.0, 0.0, 2.0, 0.910000026226044, 10.0, 0.896000027656555, 30.2331008911133, 18.0, 11.0, 0.0, 0.0, 2.0 -Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(C)n1, 0.651894748210907, -0.807399988174438, , 17.0, 3.0, 12.0, 2.0, 2.00999999046326, 20.0, 1.73399996757507, 26.8286991119385, 33.0, 4.0, 12.0, 0.0, 0.0 -ClC1C=CC2C1C1(Cl)C(=C(Cl)C2(Cl)C1(Cl)Cl)Cl, 16.2626686096191, 4.0327000617981, , 2.0, 0.0, 0.0, 0.0, 1.78999996185303, 19.0, 3.54999995231628, 75.8010025024414, 22.0, 0.0, 0.0, 0.0, 0.0 -CCCC[C@H](C)[C@@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@@H](C[C@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@H](CC(=O)O)C(=O)O, 21.2023410797119, -4.60459995269775, , 3.0, 31.0, 0.0, 8.0, 3.44000005722046, 49.0, 1.73099994659424, 161.808502197266, 109.0, 50.0, 0.0, 3.0, 20.0 -O=N(=O)c1ccc2CCc3cccc1c23, 0.00611524004489183, 0.0781999975442886, , 13.0, 1.0, 10.0, 0.0, 2.45000004768372, 17.0, 4.86499977111816, 12.6166000366211, 24.0, 3.0, 11.0, 0.0, 0.0 -BrCCBr, 3.24288058280945, 1.80079996585846, , 0.0, 1.0, 0.0, 0.0, 1.46000003814697, 3.0, 2.41599988937378, 26.6226005554199, 8.0, 4.0, 0.0, 0.0, 2.0 -O.O.O.O.O.O.O.[Co+2].[O-]S(=O)(=O)[O-], , , , 5.0, 0.0, 0.0, 7.0, 0.0299999993294477, 4.0, -5.03299999237061, , 27.0, 5.0, 0.0, 2.0, 0.0 -O=C1c2ccccc2C(=O)c2ccc(C)c(N(=O)=O)c12, 0.00459684012457728, 0.0678000003099442, , 19.0, 1.0, 12.0, 0.0, 2.55999994277954, 22.0, 3.65100002288818, 19.0799007415771, 29.0, 2.0, 12.0, 0.0, 0.0 -COc1ccc(OC)c(/C=C/c2ccc(N)cc2)c1, 0.148764491081238, -0.385699987411499, , 17.0, 4.0, 12.0, 1.0, 2.89000010490417, 20.0, 4.19600009918213, 29.1723003387451, 36.0, 2.0, 12.0, 0.0, 2.0 -CC(=O)O.N=c1[nH]c(C)c2c3ccccc3[nH]c2c1C, 0.168756633996964, -0.410800009965897, , 7.0, 0.0, 6.0, 3.0, 2.55999994277954, 21.0, , 39.9930000305176, 38.0, 4.0, 10.0, , 2.0 -O=N(=O)c1ccccc1Cl, 0.486785292625427, 0.697700023651123, , 9.0, 1.0, 6.0, 0.0, 1.67999994754791, 10.0, 2.77900004386902, 8.50139999389648, 14.0, 3.0, 6.0, 0.0, 0.0 -OC(=N)Cc1c(O)[o+]nn1Cc1ccccc1, 2.24610161781311, -1.49870002269745, , 6.0, 4.0, 6.0, 3.0, 2.00999999046326, 18.0, 1.87100005149841, 30.7980003356934, 32.0, 4.0, 6.0, 0.0, 2.0 -c1ccc2cc3ccc4cccc5ccc(c2c1)c3c45, 0.0, 0.0, , 20.0, 0.0, 20.0, 0.0, 3.66000008583069, 24.0, 10.2119998931885, 0.0, 32.0, 0.0, 24.0, 1.0, 0.0 -OC=NNc1scc(n1)c1ccc(o1)N(=O)=O, 0.0327610000967979, -0.180999994277954, , 17.0, 4.0, 10.0, 2.0, 1.35000002384186, 18.0, 2.51999998092651, 25.4272003173828, 23.0, 4.0, 10.0, 0.0, 0.0 -ClCC(Cl)Cl, 3.8239803314209, 1.95550000667572, , 0.0, 1.0, 0.0, 0.0, 1.35000002384186, 4.0, 2.15799999237061, 25.7096996307373, 8.0, 5.0, 0.0, 0.0, 2.0 -OC1=NC(c2ccccc2)(c2ccccc2)C(=N1)O, 0.331660807132721, -0.575900018215179, , 6.0, 2.0, 12.0, 2.0, 2.67000007629395, 21.0, 4.85400009155273, 19.0569000244141, 31.0, 0.0, 12.0, 0.0, 0.0 -COC(=O)C(C)(C)Oc1ccc(cc1)c1ccc(Cl)cc1, 1.42922019958496, 1.19550001621246, , 13.0, 5.0, 12.0, 0.0, 2.89000010490417, 22.0, 5.1729998588562, 32.9911003112793, 38.0, 8.0, 12.0, 1.0, 3.0 -COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl, 13.4666976928711, 3.66969990730286, , 7.0, 1.0, 6.0, 0.0, 1.57000005245209, 13.0, 2.83200001716614, 35.393798828125, 16.0, 2.0, 6.0, 0.0, 0.0 -Cl.Nc1ccccc1c1ccccc1, 0.562350034713745, -0.749899983406067, , 13.0, 1.0, 12.0, 1.0, 2.55999994277954, 14.0, 5.50799989700317, 4.22209978103638, 26.0, 0.0, 12.0, 1.0, 0.0 -ClC=C(Cl)CSC(=O)N(C(C)C)C(C)C, 2.96252942085266, 1.72119998931885, , 3.0, 6.0, 0.0, 0.0, 2.00999999046326, 14.0, 3.44000005722046, 70.0038986206055, 32.0, 15.0, 0.0, 0.0, 3.0 -Cl.Cn1c(=N)[nH]c2ncc(cc12)c1ccccc1, 0.134835839271545, -0.36719998717308, , 16.0, 1.0, 12.0, 2.0, 2.33999991416931, 19.0, 5.46600008010864, 16.8964004516602, 31.0, 0.0, 12.0, 1.0, 0.0 -CC(=N)O, 0.00514088990166783, -0.0716999992728233, , 3.0, 0.0, 0.0, 2.0, 1.46000003814697, 3.0, 0.32600000500679, 13.9007997512817, 9.0, 4.0, 0.0, 0.0, 2.0 -NNC(=O)c1ccncc1, 1.51363813877106, -1.230299949646, , 10.0, 2.0, 6.0, 2.0, 1.67999994754791, 10.0, -0.570999979972839, 12.7256002426147, 17.0, 4.0, 6.0, 0.0, 0.0 -OC1=N[C@@H]2CCC3C4CC[C@H](C(=NC(C)(C)C)O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=C1, 3.57512474060059, 1.89079999923706, , 5.0, 2.0, 0.0, 2.0, 3.54999995231628, 30.0, 5.31099987030029, 105.400901794434, 63.0, 7.0, 0.0, 1.0, 0.0 -OCC1CO1, 0.411650568246841, -0.641600012779236, , 0.0, 1.0, 0.0, 1.0, 1.57000005245209, 5.0, -0.861999988555908, 17.0060005187988, 11.0, 2.0, 0.0, 0.0, 0.0 -COc1ccc(cc1)C(O)C=C, 0.0210250001400709, 0.144999995827675, , 7.0, 3.0, 6.0, 1.0, 2.33999991416931, 12.0, 2.04999995231628, 23.425500869751, 24.0, 4.0, 6.0, 0.0, 3.0 -CN(=O)=O, 0.0787363573908806, -0.280600011348724, , 2.0, 0.0, 0.0, 0.0, 1.24000000953674, 3.0, 0.34799998998642, 8.30230045318604, 7.0, 4.0, 0.0, 0.0, 0.0 -CC(=O)O.N=c1[nH]c2[nH]c3ccccc3c2cc1C, 0.00819025002419949, -0.0904999971389771, , 7.0, 0.0, 6.0, 3.0, 2.45000004768372, 20.0, , 35.451000213623, 35.0, 4.0, 10.0, , 2.0 -N=c1nc[nH][nH]1, 0.782163381576538, -0.884400010108948, , 5.0, 0.0, 0.0, 4.0, 1.24000000953674, 6.0, 0.347000002861023, 18.7336006164551, 12.0, 0.0, 0.0, 0.0, 0.0 -CN(C)N, 0.142657294869423, -0.377700001001358, , 2.0, 0.0, 0.0, 1.0, 1.46000003814697, 3.0, -1.38499999046326, 19.5755004882812, 12.0, 4.0, 0.0, 0.0, 0.0 -Cl.N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1, 0.650603532791138, -0.806599974632263, , 22.0, 2.0, 12.0, 3.0, 3.10999989509583, 24.0, 4.68300008773804, 43.4127006530762, 41.0, 0.0, 12.0, 0.0, 0.0 -Clc1cc(ccc1Oc1ccc(N(=O)=O)c(c1)C(=O)O)C(F)(F)F, 1.96532356739044, 1.40190005302429, , 19.0, 5.0, 12.0, 1.0, 1.89999997615814, 25.0, 5.01800012588501, 23.7744007110596, 31.0, 3.0, 12.0, 1.0, 0.0 -Cc1cc2ncccc2c2[nH]c(=N)n(C)c12, 0.0755150392651558, 0.274800002574921, , 14.0, 0.0, 10.0, 2.0, 2.33999991416931, 18.0, 2.96399998664856, 22.3985004425049, 28.0, 0.0, 11.0, 0.0, 0.0 -NNc1scc(n1)c1ccc(N)cc1, 1.38109505176544, -1.17519998550415, , 14.0, 2.0, 11.0, 4.0, 1.89999997615814, 15.0, 1.28799998760223, 20.5997009277344, 24.0, 2.0, 11.0, 0.0, 0.0 -Nc1ccc(C)c(N)c1, 0.735820829868317, -0.857800006866455, , 8.0, 0.0, 6.0, 2.0, 2.00999999046326, 9.0, 0.84799998998642, 13.9462995529175, 19.0, 0.0, 6.0, 0.0, 0.0 -Cl.Cl.Nc1ccccc1N, 2.24940013885498, -1.49979996681213, , 8.0, 0.0, 6.0, 2.0, 1.67999994754791, 8.0, 1.75999999046326, 8.44419956207275, 20.0, 0.0, 6.0, 0.0, 0.0 -Cl.Cl.Cl.Cl.Nc1cc(ccc1N)c1ccc(N)c(N)c1, 8.99760055541992, -2.99959993362427, , 16.0, 1.0, 12.0, 4.0, 1.89999997615814, 17.0, 2.68799996376038, 16.8883991241455, 38.0, 0.0, 12.0, 0.0, 0.0 -Brc1c(Br)c(Br)c(Br)c(c1Br)c1c(Br)cc(Br)c(Br)c1Br, 63.9872016906738, 7.99919986724854, , 12.0, 1.0, 12.0, 0.0, 1.78999996185303, 22.0, 8.66600036621094, 77.3918991088867, 22.0, 0.0, 12.0, 1.0, 0.0 -NN=C(O)c1ccccc1, 0.458464413881302, -0.677100002765656, , 10.0, 1.0, 6.0, 2.0, 1.89999997615814, 10.0, 2.34899997711182, 13.7604999542236, 18.0, 4.0, 6.0, 0.0, 0.0 -Clc1ccc(N)c(N)c1, 0.570780277252197, -0.755500018596649, , 8.0, 0.0, 6.0, 2.0, 1.78999996185303, 9.0, 0.832000017166138, 14.0598001480103, 16.0, 0.0, 6.0, 0.0, 0.0 -NN.OS(=O)(=O)O, 3.41806149482727, -1.84879994392395, , 5.0, 0.0, 0.0, 4.0, 0.689999997615814, 5.0, -3.92799997329712, 23.7653999328613, 13.0, 5.0, 0.0, 0.0, 0.0 -[Na+].[Na+].Cc1ccc(/N=N/c2c3ccc(cc3cc(c2[O-])S(=O)(=O)O)S(=O)(=O)[O-])c(C)c1, , , , 27.0, 4.0, 16.0, 1.0, 2.00999999046326, 31.0, 4.11800003051758, , 45.0, 3.0, 17.0, 0.0, 0.0 -O=NN1CCCCCC1, 1.54405474662781, -1.24259996414185, , 3.0, 1.0, 0.0, 0.0, 1.78999996185303, 9.0, 1.17599999904633, 29.7278995513916, 21.0, 2.0, 0.0, 0.0, 0.0 -CCCCCC, 1.10124039649963, -1.04939997196198, , 0.0, 3.0, 0.0, 0.0, 2.11999988555908, 5.0, 3.75399994850159, 23.4437999725342, 20.0, 6.0, 0.0, 0.0, 6.0 -Cl.NNc1ccccc1, 1.03205275535583, -1.01590001583099, , 8.0, 1.0, 6.0, 2.0, 1.78999996185303, 8.0, 2.26500010490417, 8.58409976959229, 18.0, 2.0, 6.0, 0.0, 0.0 -CC(=O)OC=C, 0.0110880900174379, 0.10530000180006, , 5.0, 2.0, 0.0, 0.0, 1.67999994754791, 5.0, 0.694000005722046, 21.1049995422363, 12.0, 6.0, 0.0, 0.0, 2.0 -CCCN(N)C=O, 2.32349038124084, -1.5242999792099, , 4.0, 3.0, 0.0, 1.0, 1.57000005245209, 6.0, -0.848999977111816, 27.6005001068115, 17.0, 7.0, 0.0, 0.0, 3.0 -Cl.Cl.Clc1cc(ccc1N)Cc1ccc(N)c(Cl)c1, 0.1980250030756, 0.444999992847443, , 7.0, 2.0, 12.0, 2.0, 2.23000001907349, 18.0, 4.4850001335144, 24.2763996124268, 33.0, 0.0, 12.0, 0.0, 0.0 -N.O=[N+]N([O-])c1ccccc1, 5.53096342086792, -2.35179996490479, , 10.0, 2.0, 6.0, 1.0, 1.57000005245209, 10.0, 1.77799999713898, 8.65709972381592, 20.0, 4.0, 6.0, 0.0, 0.0 -OC1CC2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2(C)[C@H](CC[C@@]12O)[C@H](C)[C@H](O)CCC(C)(C)O, 0.57623279094696, -0.759100019931793, , 4.0, 5.0, 0.0, 5.0, 3.76999998092651, 36.0, 1.95899999141693, 124.11319732666, 77.0, 10.0, 0.0, 0.0, 7.0 -C=CC#N, 0.403860241174698, 0.635500013828278, , 4.0, 0.0, 0.0, 0.0, 1.67999994754791, 3.0, 0.319999992847443, 16.2707004547119, 7.0, 4.0, 0.0, 0.0, 3.0 -Clc1ccc(cc1)c1ccc(cc1)COC(C)(C)C(=O)O, 0.914127230644226, 0.956099987030029, , 12.0, 5.0, 12.0, 1.0, 2.89000010490417, 22.0, 5.21700000762939, 32.9342002868652, 38.0, 8.0, 12.0, 1.0, 3.0 -O=NN(C)C(=N)NN(=O)=O, 0.00026569000328891, -0.0163000002503395, , 9.0, 4.0, 0.0, 2.0, 0.800000011920929, 9.0, 0.47299998998642, 25.9393005371094, 15.0, 10.0, 0.0, 0.0, 0.0 -Clc1c(O)c(Cl)c(Cl)c(Cl)c1Cl, 10.635425567627, 3.26119995117188, , 7.0, 0.0, 6.0, 1.0, 1.46000003814697, 12.0, 2.31299996376038, 30.642599105835, 13.0, 0.0, 6.0, 0.0, 0.0 -N=c1ccc2c([nH]1)[nH]c1ccccc21, 0.143944352865219, -0.379400014877319, , 7.0, 0.0, 6.0, 3.0, 2.33999991416931, 16.0, 2.64299988746643, 18.1131992340088, 24.0, 0.0, 10.0, 0.0, 0.0 -CCCCOCCOCCOCc1cc2OCOc2cc1CCC, 1.94435131549835, -1.3944000005722, , 8.0, 13.0, 6.0, 0.0, 3.0, 25.0, 3.76500010490417, 66.0001983642578, 54.0, 12.0, 6.0, 1.0, 4.0 -OCCN(CCO)CCO, 1.68506360054016, -1.29809999465942, , 0.0, 6.0, 0.0, 3.0, 1.67999994754791, 9.0, -2.06399989128113, 38.8650016784668, 25.0, 10.0, 0.0, 0.0, 2.0 -O=N(=O)c1ccc(o1)c1csc(n1)N=C(O)C(F)(F)F, 1.97796094417572, 1.40639996528625, , 16.0, 4.0, 10.0, 1.0, 1.24000000953674, 21.0, 2.45199990272522, 27.209400177002, 24.0, 7.0, 10.0, 0.0, 2.0 -OC(=O)C(C)(C)CCCOc1ccc(OCCCC(C)(C)C(=O)O)c(c1)c1ccccc1, 0.375278770923615, 0.612600028514862, , 14.0, 13.0, 12.0, 2.0, 3.66000008583069, 33.0, 6.42700004577637, 69.9046020507812, 66.0, 10.0, 12.0, 2.0, 5.0 -ClCOCc1ccc(COCCl)cc1, 0.629483580589294, 0.79339998960495, , 6.0, 6.0, 6.0, 0.0, 2.11999988555908, 14.0, 2.60800004005432, 33.3348007202148, 26.0, 4.0, 6.0, 0.0, 0.0 -CN(C=O)/N=C/CCCCC, 1.99798226356506, -1.41349995136261, , 5.0, 6.0, 0.0, 0.0, 2.00999999046326, 10.0, 2.51099991798401, 41.2243003845215, 27.0, 11.0, 0.0, 0.0, 6.0 -FC=C, 0.294957607984543, 0.543099999427795, , 2.0, 0.0, 0.0, 0.0, 1.57000005245209, 2.0, 1.08800005912781, 10.1890001296997, 6.0, 3.0, 0.0, 0.0, 0.0 -OC(=O)/C=C/c1ccc(O)c(O)c1, 0.638880491256714, -0.799300014972687, , 13.0, 2.0, 6.0, 3.0, 2.00999999046326, 13.0, 1.14100003242493, 22.5919990539551, 21.0, 5.0, 6.0, 0.0, 3.0 -OC(=O)C(C)(C)Oc1ccc(cc1)C1CC1(Cl)Cl, 1.53041636943817, 1.23710000514984, , 7.0, 4.0, 6.0, 1.0, 2.33999991416931, 19.0, 3.59400010108948, 44.3660011291504, 32.0, 7.0, 6.0, 0.0, 3.0 -NNCCO, 2.11120891571045, -1.45299994945526, , 2.0, 2.0, 0.0, 3.0, 1.35000002384186, 4.0, -1.49899995326996, 20.5730991363525, 13.0, 5.0, 0.0, 0.0, 2.0 -ClCOCCOCCl, 0.629483580589294, 0.79339998960495, , 0.0, 5.0, 0.0, 0.0, 1.46000003814697, 7.0, 0.643999993801117, 33.3348007202148, 16.0, 8.0, 0.0, 0.0, 2.0 -Cl.Cc1cccc(N)c1, 0.0116424104198813, -0.107900001108646, , 7.0, 0.0, 6.0, 1.0, 2.00999999046326, 8.0, 2.81200003623962, 9.72420024871826, 19.0, 0.0, 6.0, 0.0, 0.0 -ClCC(Cl)CCl, 4.8651123046875, 2.2056999206543, , 0.0, 2.0, 0.0, 0.0, 1.46000003814697, 5.0, 2.37899994850159, 29.6690998077393, 11.0, 6.0, 0.0, 0.0, 3.0 -[Cl-].C.[Hg+], , , , 0.0, 0.0, 0.0, 0.0, 1.35000002384186, 0.0, 1.25100004673004, , 8.0, 0.0, 0.0, 0.0, 0.0 -Cl.CCCCCNN, 3.30148911476135, -1.81700003147125, , 2.0, 4.0, 0.0, 2.0, 1.67999994754791, 6.0, 1.64100003242493, 27.9298000335693, 23.0, 7.0, 0.0, 0.0, 5.0 -Cl.ClCc1cccnc1, 0.571384787559509, 0.755900025367737, , 6.0, 1.0, 6.0, 0.0, 1.78999996185303, 8.0, 2.3659999370575, 10.3277997970581, 16.0, 2.0, 6.0, 0.0, 0.0 -COC1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(N=C(O)C(=C/C=C/C(C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)C)c(/C=N/N1CCN(C)CC1)c(O)c4c3C2=O, 0.328443616628647, -0.573099970817566, , 26.0, 5.0, 10.0, 6.0, 4.42999982833862, 63.0, 2.12199997901917, 182.721694946289, 117.0, 4.0, 11.0, 2.0, 0.0 -CC(=NNc1ccccc1)O, 0.24216240644455, -0.49210000038147, , 10.0, 2.0, 6.0, 2.0, 2.00999999046326, 11.0, 3.51999998092651, 17.2007999420166, 21.0, 5.0, 6.0, 0.0, 2.0 -CCOc1ccc(N=C(C)O)cc1N, 0.388128995895386, -0.623000025749207, , 11.0, 3.0, 6.0, 2.0, 2.11999988555908, 14.0, 1.57799994945526, 29.7325000762939, 28.0, 4.0, 6.0, 0.0, 2.0 -OC(=O)CSc1nc(Cl)cc(=Nc2cccc(C)c2C)[nH]1, 3.82241606712341, 1.95510005950928, , 9.0, 4.0, 6.0, 3.0, 2.23000001907349, 22.0, 2.97399997711182, 59.7943992614746, 39.0, 5.0, 6.0, 0.0, 2.0 -Nc1ccc(cc1)c1ccccc1, 0.562350034713745, -0.749899983406067, , 13.0, 1.0, 12.0, 1.0, 2.67000007629395, 14.0, 5.20699977874756, 4.22209978103638, 24.0, 0.0, 12.0, 1.0, 0.0 -Oc1ccc2OCOc2c1, 0.582168996334076, -0.763000011444092, , 9.0, 0.0, 6.0, 1.0, 1.89999997615814, 11.0, 0.871999979019165, 10.0367002487183, 16.0, 0.0, 6.0, 0.0, 0.0 -Nc1cccc2ccccc12, 0.562350034713745, -0.749899983406067, , 11.0, 0.0, 10.0, 1.0, 2.45000004768372, 12.0, 3.64199995994568, 4.22209978103638, 20.0, 0.0, 11.0, 0.0, 0.0 -COc1ccccc1N(=O)=O, 0.00968256033957005, -0.0983999967575073, , 10.0, 2.0, 6.0, 0.0, 1.78999996185303, 11.0, 2.23900008201599, 10.2016000747681, 18.0, 2.0, 6.0, 0.0, 0.0 -Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl, 19.9433689117432, 4.4657998085022, , 6.0, 0.0, 6.0, 0.0, 1.46000003814697, 12.0, 3.37199997901917, 33.6935997009277, 12.0, 0.0, 6.0, 0.0, 0.0 -OC(=N)Nc1ccc(C)cc1, 0.322056263685226, 0.567499995231628, , 10.0, 2.0, 6.0, 3.0, 2.00999999046326, 11.0, 3.09400010108948, 16.4796009063721, 21.0, 4.0, 6.0, 0.0, 0.0 -Cl.CCCNN, 1.54008102416992, -1.24100005626678, , 2.0, 2.0, 0.0, 2.0, 1.46000003814697, 4.0, 0.503000020980835, 22.1065998077393, 17.0, 5.0, 0.0, 0.0, 3.0 -ClCCN(CCCl)c1ccc(CCCC(=O)O)cc1, 1.24902975559235, 1.11759996414185, , 7.0, 9.0, 6.0, 1.0, 2.45000004768372, 19.0, 4.29199981689453, 52.5234985351562, 38.0, 7.0, 6.0, 0.0, 4.0 -OCc1ccc(NN=C(C)O)cc1, 0.885104656219482, -0.94080001115799, , 10.0, 3.0, 6.0, 3.0, 2.00999999046326, 13.0, 2.28900003433228, 24.4776000976562, 25.0, 5.0, 6.0, 0.0, 0.0 -C=CC1CCC=CC1, 2.08167195320129, 1.44280004501343, , 2.0, 1.0, 0.0, 0.0, 2.33999991416931, 8.0, 3.60500001907349, 37.0376014709473, 20.0, 2.0, 0.0, 0.0, 2.0 -c1cc(OCC2OC2)cc(c1)OCC1OC1, 0.449972629547119, -0.670799970626831, , 8.0, 6.0, 6.0, 0.0, 2.33999991416931, 18.0, 1.182000041008, 32.1209983825684, 30.0, 2.0, 6.0, 0.0, 0.0 -CCCCN(N)CCCC, 2.58727216720581, -1.6085000038147, , 2.0, 6.0, 0.0, 1.0, 2.11999988555908, 9.0, 1.31500005722046, 41.0503005981445, 30.0, 10.0, 0.0, 0.0, 4.0 -COc1cc(C=NNC(=O)c2ccncc2)ccc1O, 1.39499723911285, -1.18110001087189, , 19.0, 5.0, 12.0, 2.0, 2.33999991416931, 21.0, 2.31599998474121, 24.8729000091553, 33.0, 5.0, 12.0, 0.0, 0.0 -BrCC(Br)COP(=O)(OCC(Br)CBr)OCC(Br)CBr, 26.5482559204102, 5.15250015258789, , 5.0, 12.0, 0.0, 0.0, 1.24000000953674, 19.0, 5.55000019073486, 101.070198059082, 35.0, 20.0, 0.0, 2.0, 3.0 -C=Cc1ccccc1, 0.500556230545044, 0.707499980926514, , 8.0, 1.0, 6.0, 0.0, 2.33999991416931, 8.0, 4.9539999961853, 10.1471996307373, 16.0, 2.0, 6.0, 0.0, 2.0 -CN[N].[O-]S(=O)(=O)O, 5.05890083312988, -2.24920010566711, , 5.0, 0.0, 0.0, 3.0, 0.800000011920929, 6.0, -2.55399990081787, 25.2001991271973, 15.0, 5.0, 0.0, 0.0, 0.0 -Cl.CCn1c2ccc(N)cc2c2ccccc12, 0.147456005215645, -0.38400000333786, , 14.0, 1.0, 12.0, 1.0, 2.67000007629395, 18.0, 4.01100015640259, 17.1105995178223, 32.0, 2.0, 15.0, 0.0, 2.0 -CN(N)C=O, 1.43256962299347, -1.19690001010895, , 4.0, 1.0, 0.0, 1.0, 1.35000002384186, 4.0, -1.62999999523163, 19.7747001647949, 11.0, 5.0, 0.0, 0.0, 0.0 -C=CCc1ccc2OCOc2c1, 0.527076005935669, 0.726000010967255, , 8.0, 2.0, 6.0, 0.0, 2.33999991416931, 13.0, 2.9300000667572, 22.3738994598389, 22.0, 3.0, 6.0, 0.0, 3.0 -Nc1ccc(cc1)Oc1ccc(Cl)cc1, 0.0255040898919106, -0.159700006246567, , 14.0, 2.0, 12.0, 1.0, 2.45000004768372, 16.0, 3.75, 11.4568004608154, 25.0, 0.0, 12.0, 0.0, 0.0 -CCCc1c(OCCCCc2n[nH]nn2)ccc(C(=O)C)c1O, 3.59102511405945, -1.89499998092651, , 10.0, 9.0, 6.0, 5.0, 2.45000004768372, 24.0, 3.54399991035461, 42.0768013000488, 44.0, 5.0, 11.0, 0.0, 4.0 -ClC#CCl, 0.94322943687439, 0.971199989318848, , 2.0, 0.0, 0.0, 0.0, 1.46000003814697, 3.0, 1.98599994182587, 20.1837997436523, 4.0, 4.0, 0.0, 0.0, 2.0 -[K+].OCCN(CCO)C(=S)[S-], , , , 4.0, 5.0, 0.0, 2.0, 1.35000002384186, 9.0, -1.04700005054474, , 21.0, 10.0, 0.0, 0.0, 2.0 -COc1cc(CN=C(O)CCCC/C=C/C(C)C)ccc1O, 0.00262143998406827, -0.0511999987065792, , 8.0, 9.0, 6.0, 2.0, 3.0, 22.0, 4.65100002288818, 62.2928009033203, 49.0, 13.0, 6.0, 0.0, 9.0 -ClCOCC(OCCl)COCCl, 1.27260959148407, 1.12810003757477, , 0.0, 8.0, 0.0, 0.0, 1.46000003814697, 11.0, 0.898000001907349, 48.6879005432129, 23.0, 12.0, 0.0, 0.0, 3.0 -O=C1c2ccccc2c2ccc3C(=O)c4ccccc4c4ccc1c2c34, 0.278361767530441, -0.527599990367889, , 26.0, 0.0, 22.0, 0.0, 3.88000011444092, 31.0, 7.50400018692017, 10.6920003890991, 38.0, 0.0, 23.0, 1.0, 0.0 -C[C@H]1CCCC(=O)CCC/C=C\c2cc(O)cc(O)c2C(=O)O1, 1.81063938140869, -1.34560000896454, , 13.0, 0.0, 6.0, 2.0, 2.89000010490417, 24.0, 2.63299989700317, 58.6670989990234, 45.0, 0.0, 6.0, 0.0, 0.0 -Cl.Cl.COc1cc(ccc1N)c1ccc(N)c(OC)c1, 2.57089161872864, -1.60339999198914, , 16.0, 3.0, 12.0, 2.0, 2.33999991416931, 19.0, 2.83599996566772, 23.0757999420166, 38.0, 2.0, 12.0, 0.0, 0.0 -Cc1cc(N)c(C)cc1C, 1.38321125507355, 1.17610001564026, , 7.0, 0.0, 6.0, 1.0, 2.33999991416931, 10.0, 2.73499989509583, 20.7283992767334, 23.0, 0.0, 6.0, 0.0, 0.0 -CN(N=O)C(=N)O, 0.180880084633827, 0.425300002098083, , 6.0, 2.0, 0.0, 2.0, 1.12999999523163, 6.0, -0.149000003933907, 22.8313007354736, 12.0, 7.0, 0.0, 0.0, 0.0 -CC(=Nc1ccc(cc1)/N=N/c1cc(C)ccc1O)O, 0.0120999999344349, 0.109999999403954, , 18.0, 3.0, 12.0, 2.0, 2.55999994277954, 21.0, 4.87099981307983, 21.9675006866455, 35.0, 4.0, 12.0, 0.0, 2.0 -Cl.N=c1ccc(/N=N/c2ccccc2)c(N)[nH]1, 2.28010010719299, -1.50999999046326, , 8.0, 2.0, 6.0, 3.0, 2.00999999046326, 17.0, 3.54699993133545, 26.8635005950928, 33.0, 2.0, 6.0, 0.0, 0.0 -NN, 1.4184809923172, -1.19099998474121, , 2.0, 0.0, 0.0, 2.0, 1.24000000953674, 1.0, -2.16400003433228, 10.5682001113892, 6.0, 1.0, 0.0, 0.0, 0.0 -Clc1ccc(cc1)N(=O)=O, 0.486785292625427, 0.697700023651123, , 9.0, 1.0, 6.0, 0.0, 1.67999994754791, 10.0, 2.77900004386902, 8.50139999389648, 14.0, 2.0, 6.0, 0.0, 0.0 -FC(=C(F)F)F, 1.64249861240387, 1.28159999847412, , 2.0, 0.0, 0.0, 0.0, 1.24000000953674, 5.0, 1.182000041008, 12.4054002761841, 6.0, 6.0, 0.0, 0.0, 2.0 -CC(Cl)C=O, 0.199005216360092, 0.446099996566772, , 1.0, 1.0, 0.0, 0.0, 1.57000005245209, 4.0, 0.864000022411346, 21.1310005187988, 10.0, 5.0, 0.0, 0.0, 3.0 -OO, 0.847504377365112, -0.92059999704361, , 2.0, 0.0, 0.0, 2.0, 1.24000000953674, 1.0, -1.0440000295639, 5.12919998168945, 4.0, 1.0, 0.0, 0.0, 0.0 -[Cl-].C[N+](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)C=C1)C, , , , 22.0, 4.0, 12.0, 0.0, 3.76999998092651, 30.0, 6.02899980545044, , 59.0, 3.0, 12.0, 1.0, 0.0 -Clc1cc(Cl)c(O)c(Cl)c1, 3.14211082458496, 1.77260005474091, , 7.0, 0.0, 6.0, 1.0, 1.67999994754791, 10.0, 2.12100005149841, 19.4113998413086, 13.0, 0.0, 6.0, 0.0, 0.0 -C=CC(O)c1ccc2OCOc2c1, 0.011214810423553, -0.105899997055531, , 8.0, 2.0, 6.0, 1.0, 2.23000001907349, 14.0, 1.53299999237061, 23.5818004608154, 23.0, 4.0, 6.0, 0.0, 3.0 -Nc1ccc(cc1)Sc1ccc(N)cc1, 0.826644659042358, -0.909200012683868, , 7.0, 2.0, 12.0, 2.0, 2.45000004768372, 16.0, 2.95499992370605, 16.237699508667, 27.0, 0.0, 12.0, 0.0, 0.0 -CCCCCCCCS(=O)C(C)Cc1ccc2OCOc2c1, 5.88402032852173, -2.42569994926453, , 8.0, 10.0, 6.0, 0.0, 3.0, 23.0, 4.74700021743774, 58.8797988891602, 50.0, 13.0, 6.0, 0.0, 8.0 -Cl.Cc1cc(N)c(C)cc1C, 1.38321125507355, 1.17610001564026, , 7.0, 0.0, 6.0, 1.0, 2.23000001907349, 10.0, 3.24699997901917, 20.7283992767334, 25.0, 0.0, 6.0, 0.0, 0.0 -Nc1ccc2oc3ccccc3c2c1, 0.817215979099274, -0.903999984264374, , 14.0, 0.0, 12.0, 1.0, 2.55999994277954, 16.0, 3.03299999237061, 5.84119987487793, 23.0, 0.0, 15.0, 0.0, 0.0 -Cc1c2ccc3ccccc3c2c(C)c2ccccc12, 1.64865601062775, 1.28400003910065, , 18.0, 0.0, 18.0, 0.0, 3.66000008583069, 23.0, 10.3360004425049, 11.0041999816895, 36.0, 0.0, 21.0, 1.0, 0.0 -CC=CCl, 1.44432318210602, 1.20179998874664, , 2.0, 0.0, 0.0, 0.0, 1.67999994754791, 3.0, 1.86199998855591, 20.6812992095947, 9.0, 4.0, 0.0, 0.0, 3.0 -O=NN(C)C, 0.0082446401938796, 0.0908000022172928, , 3.0, 1.0, 0.0, 0.0, 1.35000002384186, 4.0, -0.275000005960464, 20.050500869751, 11.0, 5.0, 0.0, 0.0, 0.0 -O=N(=O)c1ccc(C)c(N)c1, 0.023870250210166, -0.154499992728233, , 10.0, 1.0, 6.0, 1.0, 1.78999996185303, 11.0, 1.76499998569489, 12.6099996566772, 19.0, 3.0, 6.0, 0.0, 0.0 -Cl.Cl.Oc1cc(ccc1N)c1ccc(N)c(O)c1, 5.85833597183228, -2.4203999042511, , 16.0, 1.0, 12.0, 4.0, 2.11999988555908, 17.0, 2.65599989891052, 13.5733995437622, 32.0, 0.0, 12.0, 0.0, 0.0 -ClC(Cl)(Cl)Cl, 12.8493576049805, 3.58459997177124, , 0.0, 0.0, 0.0, 0.0, 1.12999999523163, 4.0, 2.86400008201599, 26.8490009307861, 5.0, 5.0, 0.0, 0.0, 0.0 -CCOC(=N)O, 0.675519585609436, 0.821900010108948, , 4.0, 2.0, 0.0, 2.0, 1.46000003814697, 5.0, 0.920000016689301, 19.8181991577148, 13.0, 6.0, 0.0, 0.0, 2.0 -Clc1cc(N)c(Cl)c(c1)C(=O)O, 0.248901203274727, 0.49889999628067, , 10.0, 1.0, 6.0, 2.0, 1.67999994754791, 12.0, 1.19500005245209, 22.6725997924805, 17.0, 2.0, 6.0, 0.0, 0.0 -Cl.Cc1ccc(N)cc1, 0.0116424104198813, -0.107900001108646, , 7.0, 0.0, 6.0, 1.0, 2.00999999046326, 8.0, 2.81200003623962, 9.72420024871826, 19.0, 0.0, 6.0, 0.0, 0.0 -O=C1c2ccccc2C(=O)c2c1ccc(C)c2N, 0.403860241174698, -0.635500013828278, , 17.0, 0.0, 12.0, 1.0, 2.77999997138977, 20.0, 2.73399996757507, 20.4162006378174, 29.0, 0.0, 12.0, 0.0, 0.0 -O=N(=O)c1ccc2nc[nH]c2c1, 0.00217155995778739, -0.0465999990701675, , 11.0, 1.0, 6.0, 2.0, 1.67999994754791, 13.0, 1.69200003147125, 2.88579988479614, 16.0, 3.0, 10.0, 0.0, 0.0 -OC(=NNc1ccc(cc1)C(=O)O)CC[C@H](N)C(=O)O, 4.58730745315552, -2.14179992675781, , 13.0, 7.0, 6.0, 5.0, 1.89999997615814, 20.0, -0.72299998998642, 41.2206993103027, 35.0, 11.0, 6.0, 0.0, 5.0 -Cl.COC(=O)C(C1CCCCN1)c1ccccc1, 2.12197494506836, -1.45669996738434, , 6.0, 4.0, 6.0, 1.0, 2.55999994277954, 18.0, 4.72700023651123, 35.7549018859863, 38.0, 5.0, 6.0, 0.0, 2.0 -Clc1ccc(Cl)cc1, 2.21592998504639, 1.48860001564026, , 6.0, 0.0, 6.0, 0.0, 1.89999997615814, 8.0, 2.98799991607666, 11.2312002182007, 12.0, 0.0, 6.0, 0.0, 0.0 -Cl.NNc1ccc(cc1)C(=O)O, 1.57678246498108, -1.25569999217987, , 11.0, 2.0, 6.0, 3.0, 1.67999994754791, 11.0, 1.29100000858307, 15.8034000396729, 21.0, 2.0, 6.0, 0.0, 0.0 -CCBr, 1.54132223129272, 1.24150002002716, , 0.0, 0.0, 0.0, 0.0, 1.57000005245209, 2.0, 1.73599994182587, 18.589599609375, 8.0, 3.0, 0.0, 0.0, 2.0 -NNc1scc(n1)c1ccc(cc1)N(=O)=O, 0.222689613699913, -0.47189998626709, , 16.0, 3.0, 11.0, 3.0, 1.67999994754791, 17.0, 2.20499992370605, 19.2633991241455, 24.0, 2.0, 11.0, 0.0, 0.0 -C=CC=C, 2.00222492218018, 1.41499996185303, , 4.0, 1.0, 0.0, 0.0, 1.89999997615814, 3.0, 1.9559999704361, 20.2943992614746, 10.0, 4.0, 0.0, 0.0, 4.0 -Cl.Nc1ccc(Cl)cc1, 3.13599994115066e-05, -0.00559999980032444, , 7.0, 0.0, 6.0, 1.0, 1.78999996185303, 8.0, 2.37400007247925, 9.83769989013672, 16.0, 0.0, 6.0, 0.0, 0.0 -Clc1cc2Oc3cc(Cl)c(Cl)c(Cl)c3Oc2c(Cl)c1Cl, 17.2856369018555, 4.15759992599487, , 14.0, 0.0, 12.0, 0.0, 1.89999997615814, 22.0, 4.35200023651123, 36.9318008422852, 22.0, 0.0, 12.0, 0.0, 0.0 -C=CCOC(=O)CC(C)C, 1.52695453166962, 1.23570001125336, , 3.0, 5.0, 0.0, 0.0, 2.11999988555908, 9.0, 2.18600010871887, 39.9681015014648, 24.0, 10.0, 0.0, 0.0, 4.0 -[OH-].[OH-].[OH-].[OH-].[Pb+2].[Pb+2].[Pb+2].[O-]C(=O)C.[O-]C(=O)C, , , , 3.0, 0.0, 0.0, 0.0, 0.689999997615814, 6.0, -2.99000000953674, , 25.0, 4.0, 0.0, 0.0, 0.0 -c1ccc(cc1)C1OC1, 0.0372104085981846, -0.192900002002716, , 6.0, 1.0, 6.0, 0.0, 2.23000001907349, 10.0, 2.75500011444092, 9.72920036315918, 17.0, 0.0, 6.0, 0.0, 0.0 -OC(O)C(Cl)(Cl)Cl, 0.809640049934387, 0.899800002574921, , 0.0, 1.0, 0.0, 2.0, 1.12999999523163, 6.0, 0.801999986171722, 29.2457008361816, 10.0, 7.0, 0.0, 0.0, 2.0 -ClC(Cl)(Cl)C(Cl)(Cl)Cl, 11.4000768661499, 3.37639999389648, , 0.0, 1.0, 0.0, 0.0, 1.01999998092651, 7.0, 3.88199996948242, 41.8779983520508, 8.0, 8.0, 0.0, 0.0, 2.0 -CC(=O)N(O)c1ccc2c(c1)Cc1ccccc21, 0.395640999078751, -0.629000008106232, , 16.0, 2.0, 12.0, 1.0, 2.77999997138977, 20.0, 4.67600011825562, 20.0314998626709, 31.0, 5.0, 12.0, 0.0, 2.0 -CCOc1ccccc1C(=N)O, 0.013689000159502, 0.116999998688698, , 10.0, 3.0, 6.0, 2.0, 2.11999988555908, 12.0, 2.62899994850159, 20.0860004425049, 23.0, 3.0, 6.0, 0.0, 2.0 -c1cccnc1, 0.0, 0.0, , 6.0, 0.0, 6.0, 0.0, 1.89999997615814, 6.0, 1.39999997615814, 0.0, 11.0, 0.0, 6.0, 0.0, 0.0 -CNN, 0.834664940834045, -0.913600027561188, , 2.0, 0.0, 0.0, 2.0, 1.35000002384186, 2.0, -0.790000021457672, 14.2807998657227, 9.0, 3.0, 0.0, 0.0, 0.0 -CCCc1cc(O)nc(S)n1, 0.00484415981918573, 0.0696000009775162, , 7.0, 2.0, 6.0, 1.0, 1.78999996185303, 11.0, 1.85300004482269, 24.5182991027832, 21.0, 3.0, 6.0, 0.0, 3.0 -BrC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CBr, 0.0585639998316765 0.0585639998316765, -0.241999998688698 -0.241999998688698, , 0.0 0.0, 5.0 5.0, 0.0 0.0, 4.0 4.0, 1.46000003814697 1.46000003814697, 11.0 11.0, -0.272000014781952 -0.272000014781952, 50.472599029541 50.472599029541, 24.0 24.0, 12.0 12.0, 0.0 0.0, 0.0 0.0, 6.0 6.0 -CCCCN(N=O)CCCC, 1.29960000514984, -1.13999998569489, , 3.0, 7.0, 0.0, 0.0, 2.00999999046326, 10.0, 2.42499995231628, 41.5252990722656, 29.0, 11.0, 0.0, 0.0, 4.0 -Cl.CNNCc1ccc(cc1)C(=O)NC(C)C, 1.71479022502899, -1.30949997901917, , 9.0, 6.0, 6.0, 3.0, 2.23000001907349, 16.0, 3.28099989891052, 39.6456985473633, 37.0, 6.0, 6.0, 0.0, 0.0 -O=C1CCc2ccccc2O1, 3.72100003005471e-05 3.72100003005471e-05, 0.00609999988228083 0.00609999988228083, , 9.0 9.0, 0.0 0.0, 6.0 6.0, 0.0 0.0, 2.23000001907349 2.23000001907349, 12.0 12.0, 2.45099997520447 2.45099997520447, 15.7062997817993 15.7062997817993, 19.0 19.0, 0.0 0.0, 6.0 6.0, 0.0 0.0, 0.0 0.0 -C=CC(=C)C, 3.46480989456177, 1.8614000082016, , 4.0, 1.0, 0.0, 0.0, 2.00999999046326, 4.0, 2.34800004959106, 24.5764007568359, 13.0, 5.0, 0.0, 0.0, 4.0 -OCCBr, 0.204032883048058, 0.451700001955032, , 0.0, 1.0, 0.0, 1.0, 1.46000003814697, 3.0, 0.603999972343445, 20.5881004333496, 9.0, 4.0, 0.0, 0.0, 2.0 -Brc1cc(Br)c(Br)cc1c1cc(Br)c(Br)cc1Br, 28.4387550354004, 5.33279991149902, , 12.0, 1.0, 12.0, 0.0, 2.11999988555908, 19.0, 7.36399984359741, 51.5946006774902, 22.0, 0.0, 12.0, 1.0, 0.0 -C=CCN(N)CC=C, 0.732564806938171, 0.85589998960495, , 2.0, 4.0, 0.0, 1.0, 1.89999997615814, 7.0, -0.155000001192093, 37.9009017944336, 20.0, 8.0, 0.0, 0.0, 3.0 -CC[C@H](C)C(=O)OC1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12, 0.00984064023941755, -0.099200002849102, , 4.0, 7.0, 0.0, 1.0, 3.54999995231628, 31.0, 4.57399988174438, 105.645500183105, 65.0, 7.0, 0.0, 0.0, 4.0 -N#[N+]c1ccccc1.[O-]S(=O)(=O)O, 7.72562026977539, -2.77950000762939, , 8.0, 0.0, 6.0, 1.0, 1.35000002384186, 12.0, 0.75, 10.9194002151489, 19.0, 5.0, 6.0, 0.0, 0.0 -S=P(N1CC1)(N1CC1)N1CC1, 0.579273223876953, -0.761099994182587, , 5.0, 3.0, 0.0, 0.0, 1.57000005245209, 13.0, 0.759999990463257, 50.7221984863281, 23.0, 2.0, 0.0, 0.0, 0.0 -Brc1cc(Br)c(N)c2C(=O)c3ccccc3C(=O)c12, 0.250100016593933, 0.500100016593933, , 17.0, 0.0, 12.0, 1.0, 2.45000004768372, 21.0, 3.49000000953674, 32.1123008728027, 26.0, 0.0, 12.0, 0.0, 0.0 -S=[SeH], 0.767025649547577, 0.875800013542175, , 1.0, 0.0, 0.0, 0.0, 1.24000000953674, 1.0, -0.148000001907349, 9.43379974365234, 2.0, 1.0, 0.0, 0.0, 0.0 -ClCCN(CCCl)c1ccc(cc1)CC(=O)O[C@H]1CCC2(C)C(=CCC3[C@@H]2CCC2(C)[C@H](CC[C@@H]32)[C@H](C)CCCC(C)C)C1, 12.2990493774414, 3.50699996948242, , 7.0, 14.0, 6.0, 0.0, 5.19999980926514, 48.0, 14.4919996261597, 156.428894042969, 103.0, 8.0, 6.0, 2.0, 7.0 -COc1ccc(N)cc1N.OS(=O)(=O)O, 4.88144826889038, -2.20939993858337, , 9.0, 1.0, 6.0, 4.0, 1.35000002384186, 14.0, , 28.9571990966797, 27.0, 5.0, 6.0, , 0.0 -ClCC=O, 0.122570008039474, 0.350100010633469, , 1.0, 1.0, 0.0, 0.0, 1.46000003814697, 3.0, 0.570999979972839, 16.4715003967285, 7.0, 4.0, 0.0, 0.0, 2.0 -O=C1N(SC(Cl)(Cl)Cl)C(=O)C2CC=CCC12, 10.4619903564453, 3.23449993133545, , 5.0, 2.0, 0.0, 0.0, 1.67999994754791, 17.0, 2.26799988746643, 68.1818008422852, 24.0, 5.0, 0.0, 0.0, 0.0 -ClC1CC2C(C1Cl)C1(Cl)C(=C(Cl)C2(Cl)C1(Cl)Cl)Cl, 17.9996547698975, 4.24259996414185, , 2.0, 0.0, 0.0, 0.0, 1.67999994754791, 20.0, 4.35500001907349, 78.1775970458984, 24.0, 0.0, 0.0, 0.0, 0.0 -CC(CCCC(C)CCCC(C)C)CCCC1(C)CCc2c(O1)c(C)cc(O)c2C, 7.03045225143433, 2.65149998664856, , 8.0, 12.0, 6.0, 1.0, 4.32000017166138, 31.0, 10.826000213623, 99.3246002197266, 78.0, 16.0, 6.0, 2.0, 13.0 -O=C1c2cccc(O)c2C(=O)c2c(O)cccc12, 2.09728312492371, -1.4481999874115, , 18.0, 0.0, 12.0, 2.0, 2.55999994277954, 20.0, 1.30400002002716, 15.8212003707886, 26.0, 0.0, 12.0, 0.0, 0.0 -CC(C)(C)O, 0.328672885894775, 0.573300004005432, , 0.0, 0.0, 0.0, 1.0, 1.78999996185303, 4.0, 0.800999999046326, 22.0650997161865, 15.0, 5.0, 0.0, 0.0, 3.0 -CN(C)c1ccc(cc1)Cc1ccc(cc1)N(C)C, 0.795307219028473, 0.891799986362457, , 7.0, 4.0, 12.0, 0.0, 3.10999989509583, 20.0, 4.94899988174438, 33.1837997436523, 41.0, 3.0, 12.0, 0.0, 0.0 -CCn1nc(C)c2N=C(O)CN=C(c3ccccc3)c12, 0.173388957977295, 0.416399985551834, , 8.0, 2.0, 6.0, 2.0, 2.55999994277954, 22.0, 2.91000008583069, 38.2625007629395, 36.0, 2.0, 11.0, 0.0, 2.0 -ClC12C3(Cl)C(Cl)(Cl)C4(Cl)C2(Cl)C2(Cl)C4(Cl)C3(Cl)C1(Cl)C2(Cl)Cl, 34.2224998474121, 5.84999990463257, , 0.0, 0.0, 0.0, 0.0, 1.24000000953674, 26.0, 6.35799980163574, 92.3588027954102, 22.0, 0.0, 0.0, 1.0, 0.0 -CCC1(C(=NC(=O)N=C1O)O)c1ccccc1, 1.26247692108154, -1.12360000610352, , 8.0, 2.0, 6.0, 2.0, 2.23000001907349, 18.0, 3.76099991798401, 34.4664001464844, 29.0, 2.0, 6.0, 0.0, 2.0 -CC(C)CC(=O)O[C@H]1CC2(COC(=O)C)[C@@H](C=C1C)O[C@@H]1[C@H](O)[C@@H](OC(=O)C)[C@@]2(C)[C@@]21CO2, 0.00240099988877773, -0.0489999987185001, , 3.0, 9.0, 0.0, 1.0, 3.10999989509583, 36.0, 1.69200003147125, 113.26969909668, 67.0, 7.0, 0.0, 0.0, 4.0 -OC(=N)CCCCn1ccc(=NC(=N)NCC(F)(F)F)[nH]1, 0.273424416780472, -0.522899985313416, , 7.0, 9.0, 0.0, 5.0, 1.57000005245209, 21.0, 1.34500002861023, 64.0654983520508, 40.0, 9.0, 0.0, 0.0, 5.0 -CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1, 1.01002502441406, 1.00499999523163, , 6.0, 5.0, 12.0, 1.0, 2.67000007629395, 22.0, 4.15899991989136, 32.3810005187988, 35.0, 7.0, 12.0, 0.0, 2.0 -C1CCc2c(C1)ccc1cc3c(ccc4ccccc34)cc21, 0.0, 0.0, , 22.0, 0.0, 22.0, 0.0, 3.88000011444092, 26.0, 11.5659999847412, 0.0, 36.0, 0.0, 26.0, 1.0, 0.0 -CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC, 6.2480001449585, -2.49959993362427, , 5.0, 21.0, 0.0, 0.0, 3.54999995231628, 28.0, 9.37199974060059, 108.505699157715, 80.0, 29.0, 0.0, 2.0, 7.0 -OC(=O)C(Cl)(Cl)Cl, 2.09786248207092, 1.44840002059937, , 3.0, 1.0, 0.0, 1.0, 1.12999999523163, 6.0, 1.02999997138977, 28.1583003997803, 8.0, 7.0, 0.0, 0.0, 2.0 -Clc1cc(Cl)c(N)c(Cl)c1, 2.19928908348083, 1.48300004005432, , 7.0, 0.0, 6.0, 1.0, 1.67999994754791, 10.0, 2.05399990081787, 21.0688991546631, 14.0, 0.0, 6.0, 0.0, 0.0 -COS(=O)(=O)C, 0.0354192405939102, -0.188199996948242, , 4.0, 1.0, 0.0, 0.0, 1.24000000953674, 5.0, -0.869000017642975, 21.3852005004883, 12.0, 6.0, 0.0, 0.0, 0.0 -COP(=O)(OC)OC, 0.0433472394943237, 0.208199992775917, , 5.0, 3.0, 0.0, 0.0, 1.24000000953674, 7.0, -0.689999997615814, 28.0988006591797, 17.0, 8.0, 0.0, 0.0, 0.0 -Cl.Cl.CCCCNNCCCC, 3.48568892478943, -1.86699998378754, , 2.0, 7.0, 0.0, 2.0, 1.89999997615814, 9.0, 4.30800008773804, 39.4682006835938, 34.0, 10.0, 0.0, 0.0, 4.0 -Oc1ccc(O)cc1, 0.847504377365112, -0.92059999704361, , 8.0, 0.0, 6.0, 2.0, 1.89999997615814, 8.0, 0.870000004768372, 5.12919998168945, 14.0, 0.0, 6.0, 0.0, 0.0 -Clc1ccc(cc1)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl, 9.87530612945557, 3.14249992370605, , 6.0, 3.0, 12.0, 0.0, 2.45000004768372, 20.0, 7.01999998092651, 35.7430992126465, 28.0, 5.0, 12.0, 1.0, 2.0 -O=Cc1ccco1, 0.120062246918678, -0.346500009298325, , 7.0, 1.0, 5.0, 0.0, 1.78999996185303, 7.0, 1.057000041008, 7.91300010681152, 11.0, 2.0, 5.0, 0.0, 0.0 -Oc1ccnc(O)n1, 0.847504377365112, -0.92059999704361, , 8.0, 0.0, 6.0, 2.0, 1.46000003814697, 8.0, -0.462000012397766, 5.12919998168945, 12.0, 0.0, 6.0, 0.0, 0.0 -Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C, 10.851095199585, 3.29410004615784, , 7.0, 2.0, 6.0, 1.0, 3.0, 16.0, 5.95699977874756, 46.3203010559082, 40.0, 3.0, 6.0, 1.0, 0.0 -Oc1ccccc1O, 0.847504377365112, -0.92059999704361, , 8.0, 0.0, 6.0, 2.0, 1.89999997615814, 8.0, 1.29900002479553, 5.12919998168945, 14.0, 0.0, 6.0, 0.0, 0.0 -Cl.Cl.Nc1ccc(cc1)c1ccc(N)cc1, 2.24940013885498, -1.49979996681213, , 14.0, 1.0, 12.0, 2.0, 2.33999991416931, 15.0, 4.14599990844727, 8.44419956207275, 30.0, 0.0, 12.0, 0.0, 0.0 -CCCc1ccc2OCOc2c1, 0.227529004216194, -0.476999998092651, , 8.0, 2.0, 6.0, 0.0, 2.33999991416931, 13.0, 3.2960000038147, 21.1478004455566, 24.0, 3.0, 6.0, 0.0, 3.0 -Oc1ccc(cc1)N=C(C)O, 0.28302401304245, -0.532000005245209, , 10.0, 1.0, 6.0, 2.0, 2.00999999046326, 11.0, 1.66600000858307, 16.4654006958008, 20.0, 4.0, 6.0, 0.0, 0.0 -Oc1ccnc(S)n1, 0.00257048988714814, 0.0507000014185905, , 7.0, 0.0, 6.0, 1.0, 1.46000003814697, 8.0, 0.428999990224838, 11.256199836731, 12.0, 0.0, 6.0, 0.0, 0.0 -CCCCC(CC)CO, 1.58911240100861, -1.26059997081757, , 0.0, 5.0, 0.0, 1.0, 2.23000001907349, 8.0, 2.85500001907349, 35.0635986328125, 27.0, 9.0, 0.0, 0.0, 7.0 -N=c1[nH]c(N)c2nc(c3ccccc3)c(=N)nc2[nH]1, 4.24154043197632, -2.05949997901917, , 6.0, 1.0, 6.0, 7.0, 2.00999999046326, 21.0, 1.93400001525879, 40.4961013793945, 36.0, 0.0, 6.0, 1.0, 0.0 -Nc1cccc2c(N)cccc12, 2.24940013885498, -1.49979996681213, , 12.0, 0.0, 10.0, 2.0, 2.33999991416931, 13.0, 1.76800000667572, 8.44419956207275, 22.0, 0.0, 11.0, 0.0, 0.0 -OC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc1O, 2.67845964431763, -1.63660001754761, , 28.0, 6.0, 18.0, 3.0, 2.33999991416931, 30.0, 4.29099988937378, 20.925500869751, 42.0, 4.0, 18.0, 0.0, 0.0 -CCCCOCCO, 1.21947848796844, -1.10430002212524, , 0.0, 5.0, 0.0, 1.0, 1.89999997615814, 7.0, 0.66100001335144, 30.042200088501, 22.0, 8.0, 0.0, 0.0, 4.0 -CCS(=O)(=O)c1ccc(c2ccccc12)S(=O)(=O)N, 1.01808094978333, -1.00899994373322, , 17.0, 3.0, 10.0, 1.0, 2.00999999046326, 20.0, 1.83800005912781, 29.7737007141113, 32.0, 5.0, 11.0, 0.0, 2.0 -OCc1ccco1, 0.363367825746536, -0.602800011634827, , 5.0, 1.0, 5.0, 1.0, 1.78999996185303, 7.0, 0.382999986410141, 8.89589977264404, 13.0, 2.0, 5.0, 0.0, 0.0 -O=CN(C)/N=C/CC(C)C, 0.000778410001657903, -0.0278999991714954, , 5.0, 4.0, 0.0, 0.0, 1.89999997615814, 9.0, 1.88100004196167, 40.8586006164551, 24.0, 10.0, 0.0, 0.0, 4.0 -O=C(OC/C=C/c1ccccc1)c1ccccc1N, 0.130754560232162, -0.361600011587143, , 10.0, 5.0, 12.0, 1.0, 2.89000010490417, 20.0, 6.27099990844727, 25.5445995330811, 34.0, 6.0, 12.0, 1.0, 3.0 -OC(=O)CN(CC(=O)O)CC(=O)O, 1.72029459476471, -1.31159996986389, , 3.0, 6.0, 0.0, 3.0, 1.35000002384186, 12.0, -1.79100000858307, 38.2419013977051, 22.0, 13.0, 0.0, 0.0, 2.0 -C=CCc1ccc(OC)cc1, 0.954333603382111, 0.976899981498718, , 7.0, 3.0, 6.0, 0.0, 2.45000004768372, 11.0, 3.65799999237061, 22.2175998687744, 23.0, 3.0, 6.0, 0.0, 3.0 -CC(=O)O[C@@]1(CC[C@H]2C3C=C(Cl)C4=CC(=O)C5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C)C(=O)C, 1.61874723434448, 1.27230000495911, , 6.0, 3.0, 0.0, 0.0, 3.54999995231628, 33.0, 3.28200006484985, 111.438301086426, 58.0, 4.0, 0.0, 0.0, 2.0 -Cl.Cl.Nc1ccc(O)c(N)c1, 3.84199190139771, -1.96010005474091, , 9.0, 0.0, 6.0, 3.0, 1.57000005245209, 9.0, 1.22599995136261, 11.0087995529175, 21.0, 0.0, 6.0, 0.0, 0.0 -ClC(=C)Cl, 2.84934401512146, 1.68799996376038, , 2.0, 0.0, 0.0, 0.0, 1.46000003814697, 3.0, 1.93299996852875, 20.460599899292, 6.0, 4.0, 0.0, 0.0, 0.0 -OCC1N=C(O)C(CC)N=C(O)C2C(Cl)C(Cl)CN2C(=O)C(CO)N=C(O)CC(N=C1O)c1ccccc1, 2.10830402374268, -1.45200002193451, , 6.0, 4.0, 6.0, 6.0, 2.55999994277954, 40.0, 1.83000004291534, 108.595100402832, 69.0, 2.0, 6.0, 2.0, 0.0 -ClCCOS(=O)OC(C)COc1ccc(cc1)C(C)(C)C, 2.97804045677185, 1.7257000207901, , 7.0, 9.0, 6.0, 0.0, 2.45000004768372, 21.0, 3.91400003433228, 61.6603012084961, 44.0, 11.0, 6.0, 0.0, 3.0 -CCc1nccc(c1)C(=N)S, 0.0954810008406639, 0.308999985456467, , 8.0, 2.0, 6.0, 1.0, 2.00999999046326, 11.0, 2.31500005722046, 23.7005004882812, 21.0, 2.0, 6.0, 0.0, 2.0 -OCC1OC([C@H](O)[C@@H]1O)n1cnc2c(ncnc12)N(C)N=O, 2.37375640869141, -1.54069995880127, , 11.0, 4.0, 6.0, 4.0, 1.46000003814697, 24.0, -1.51800000667572, 44.6481018066406, 36.0, 4.0, 10.0, 0.0, 0.0 -ClC=C(OP(=O)(OC)OC)c1cc(Cl)c(Cl)cc1Cl, 7.0453085899353, 2.65429997444153, , 13.0, 5.0, 6.0, 0.0, 1.57000005245209, 19.0, 3.46000003814697, 53.5253982543945, 28.0, 10.0, 6.0, 0.0, 2.0 -Nc1ccc(Cl)c(N)c1, 0.570780277252197, -0.755500018596649, , 8.0, 0.0, 6.0, 2.0, 1.78999996185303, 9.0, 0.832000017166138, 14.0598001480103, 16.0, 0.0, 6.0, 0.0, 0.0 -Cc1ccc(/N=N/c2c(O)ccc3ccccc23)c(c1)N(=O)=O, 0.0182520095258951, 0.13510000705719, , 22.0, 3.0, 16.0, 1.0, 2.67000007629395, 25.0, 6.59000015258789, 10.9525003433228, 36.0, 2.0, 17.0, 1.0, 0.0 -O1CCOCC1, 0.0685392394661903, -0.261799991130829, , 0.0, 0.0, 0.0, 0.0, 1.67999994754791, 6.0, -0.379999995231628, 22.0869998931885, 14.0, 0.0, 0.0, 0.0, 0.0 -O=N(=O)c1ccccc1, 0.00217155995778739, -0.0465999990701675, , 9.0, 1.0, 6.0, 0.0, 1.78999996185303, 9.0, 2.89400005340576, 2.88579988479614, 14.0, 3.0, 6.0, 0.0, 0.0 -OC(=N)OCC(COC(=N)O)c1ccccc1, 0.42968025803566, 0.655499994754791, , 6.0, 7.0, 6.0, 4.0, 2.00999999046326, 17.0, 4.34600019454956, 31.8826007843018, 31.0, 11.0, 6.0, 0.0, 3.0 -OCC(CO)(CBr)CBr, 0.284728974103928, 0.533599972724915, , 0.0, 4.0, 0.0, 2.0, 1.57000005245209, 8.0, 1.20200002193451, 43.7966995239258, 19.0, 9.0, 0.0, 0.0, 3.0 -SC1=NCCN1, 0.123763240873814, 0.351799994707108, , 3.0, 0.0, 0.0, 1.0, 1.46000003814697, 6.0, 0.122000001370907, 26.6289005279541, 12.0, 0.0, 0.0, 0.0, 0.0 -Cl.Cc1ccc(N)c(C)c1, 0.285262823104858, 0.534099996089935, , 7.0, 0.0, 6.0, 1.0, 2.11999988555908, 9.0, 2.92400002479553, 15.226300239563, 22.0, 0.0, 6.0, 0.0, 0.0 -OC(=N)C(=Cc1ccc(o1)N(=O)=O)c1ccco1, 0.0269616395235062, -0.164199993014336, , 18.0, 4.0, 10.0, 2.0, 1.89999997615814, 19.0, 2.62199997901917, 23.6989002227783, 26.0, 5.0, 10.0, 0.0, 3.0 -COc1ccc(O)c(c1)C(C)(C)C, 1.09014475345612, 1.04410004615784, , 8.0, 2.0, 6.0, 1.0, 2.45000004768372, 13.0, 3.18400001525879, 29.0072002410889, 29.0, 3.0, 6.0, 0.0, 0.0 -ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl, 5.46671152114868, 2.33809995651245, , 2.0, 0.0, 0.0, 0.0, 2.00999999046326, 23.0, 3.00500011444092, 76.1249008178711, 27.0, 0.0, 0.0, 0.0, 0.0 -Clc1ccc(cc1)C(O)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl, 5.91267871856689, 2.43160009384155, , 6.0, 3.0, 12.0, 1.0, 2.33999991416931, 21.0, 6.1100001335144, 37.0377998352051, 29.0, 6.0, 12.0, 1.0, 2.0 -ClC/C=C/Cl, 2.30493116378784, 1.51820003986359, , 2.0, 1.0, 0.0, 0.0, 1.57000005245209, 4.0, 2.09899997711182, 25.2765998840332, 9.0, 5.0, 0.0, 0.0, 3.0 -CCCCN(N)C=O, 3.28443121910095, -1.81229996681213, , 4.0, 4.0, 0.0, 1.0, 1.67999994754791, 7.0, -0.280000001192093, 30.5121002197266, 20.0, 8.0, 0.0, 0.0, 4.0 -CCC1(C(=NCN=C1O)O)c1ccccc1, 1.57904350757599, -1.25660002231598, , 6.0, 2.0, 6.0, 2.0, 2.33999991416931, 17.0, 3.51799988746643, 32.5567016601562, 30.0, 2.0, 6.0, 0.0, 2.0 -CCC(=C(CC)c1ccc(O)cc1)c1ccc(O)cc1, 0.0529920384287834, -0.230199992656708, , 16.0, 4.0, 12.0, 2.0, 3.22000002861023, 21.0, 5.66200017929077, 33.7085990905762, 40.0, 6.0, 12.0, 1.0, 6.0 -C=CC(=C)Cl, 3.18158578872681, 1.78369998931885, , 4.0, 1.0, 0.0, 0.0, 1.78999996185303, 4.0, 1.68900001049042, 25.0105991363525, 10.0, 5.0, 0.0, 0.0, 4.0 -CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC, 3.17837572097778, -1.78279995918274, , 12.0, 16.0, 6.0, 0.0, 3.66000008583069, 28.0, 9.04199981689453, 77.5813980102539, 66.0, 11.0, 6.0, 2.0, 7.0 -CCc1ccccc1, 0.0941876098513603, 0.30689999461174, , 6.0, 1.0, 6.0, 0.0, 2.33999991416931, 8.0, 4.9539999961853, 10.3505001068115, 18.0, 2.0, 6.0, 0.0, 2.0 -OC(=N)NNc1ccccc1, 0.244926005601883, -0.494899988174438, , 11.0, 3.0, 6.0, 4.0, 1.78999996185303, 11.0, 3.25300002098083, 14.2775001525879, 20.0, 5.0, 6.0, 0.0, 0.0 -CC(=C)CCl, 3.64733600616455, 1.90980005264282, , 2.0, 1.0, 0.0, 0.0, 1.78999996185303, 4.0, 1.24100005626678, 24.7569999694824, 12.0, 5.0, 0.0, 0.0, 3.0 -Clc1c(Cl)c(N(=O)=O)c(Cl)c(Cl)c1Cl, 13.5048904418945, 3.67490005493164, , 9.0, 1.0, 6.0, 0.0, 1.24000000953674, 14.0, 3.16300010681152, 30.9638004302979, 14.0, 2.0, 6.0, 0.0, 0.0 -Nc1ccc(cc1)Oc1ccc(N)c(N)c1, 5.77825450897217, -2.40380001068115, , 16.0, 2.0, 12.0, 3.0, 2.33999991416931, 17.0, 1.59399998188019, 14.285400390625, 29.0, 0.0, 12.0, 0.0, 0.0 -C#CC(C)(C)N=C(O)c1cc(Cl)cc(Cl)c1, 7.65075588226318, 2.76600003242493, , 9.0, 2.0, 6.0, 1.0, 2.33999991416931, 16.0, 3.50300002098083, 41.2397994995117, 27.0, 8.0, 6.0, 0.0, 4.0 -CC(=Nc1ccc2c(c1)Cc1ccccc21)O, 0.147840246558189, 0.384499996900558, , 15.0, 1.0, 12.0, 1.0, 2.89000010490417, 19.0, 5.80700016021729, 18.5018005371094, 30.0, 4.0, 12.0, 1.0, 2.0 -CN(C)CCOC(C)(c1ccccc1)c1ccccn1.OC(=O)CCC(=O)O, 0.0283922497183084, -0.168500006198883, , 6.0, 9.0, 12.0, 2.0, 3.0, 28.0, 3.78900003433228, 56.907398223877, 56.0, 8.0, 12.0, 0.0, 4.0 -OCC1COC(O1)C(C)I, 0.57380622625351, 0.757499992847443, , 0.0, 2.0, 0.0, 1.0, 1.67999994754791, 10.0, 0.722000002861023, 45.0453987121582, 21.0, 2.0, 0.0, 0.0, 0.0 -OC(=O)c1cc(c(Cl)cc1NCc1ccco1)S(=O)(=O)N, 0.989826023578644, -0.994899988174438, , 14.0, 5.0, 11.0, 3.0, 1.78999996185303, 22.0, 0.88400000333786, 33.6077995300293, 32.0, 3.0, 11.0, 0.0, 0.0 -OCC1OC([C@H](O)[C@@H]1O)n1cnc(=N)nc1O, 3.01057195663452, -1.73510003089905, , 4.0, 2.0, 0.0, 7.0, 1.35000002384186, 18.0, -1.72200000286102, 51.6804008483887, 33.0, 2.0, 0.0, 1.0, 0.0 -N=c1[nH]c2c3cccnc3ccc2n1C, 0.134835839271545, -0.36719998717308, , 14.0, 0.0, 10.0, 2.0, 2.23000001907349, 17.0, 2.85199999809265, 16.8964004516602, 25.0, 0.0, 11.0, 0.0, 0.0 -[Na+].[Na+].[Na+].[Na+].[Cu+2].[Cu+2].[O-]c1cc(ccc1/N=N\c1c([O-])c2c(N)cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-])c1ccc(/N=N\c2c([O-])c3c(N)cc(cc3cc2S(=O)(=O)[O-])S(=O)(=O)[O-])c([O-])c1, , , , 58.0, 9.0, 32.0, 2.0, 1.46000003814697, 63.0, -0.448000013828278, , 80.0, 3.0, 34.0, 1.0, 0.0 -Cc1ncc[nH]1, 0.00263168988749385, 0.0513000003993511, , 0.0, 0.0, 0.0, 2.0, 1.67999994754791, 6.0, 0.535000026226044, 5.89870023727417, 11.0, 0.0, 5.0, 0.0, 0.0 -[K+].O=N(=O)c1ccc(/C=C/c2ccc3c(n2)n(C)cc(C(=O)[O-])c3=O)o1, , , , 19.0, 4.0, 11.0, 0.0, 2.11999988555908, 27.0, 1.25999999046326, , 38.0, 3.0, 11.0, 0.0, 2.0 -ClCCOCCCl, 1.90688478946686, 1.38090002536774, , 0.0, 4.0, 0.0, 0.0, 1.57000005245209, 6.0, 1.54999995231628, 31.6991004943848, 15.0, 7.0, 0.0, 0.0, 2.0 -Cl.Cl.Nc1c(F)c(N)c(F)c(F)c1F, 0.175560995936394, 0.418999999761581, , 8.0, 0.0, 6.0, 2.0, 1.24000000953674, 12.0, 1.59599995613098, 11.9342002868652, 20.0, 0.0, 6.0, 0.0, 0.0 -Cl.Cc1ccc(C)c(N)c1, 0.285262823104858, 0.534099996089935, , 7.0, 0.0, 6.0, 1.0, 2.11999988555908, 9.0, 2.92400002479553, 15.226300239563, 22.0, 0.0, 6.0, 0.0, 0.0 -Cl.Cc1cc(C)c(N)c(C)c1, 1.38321125507355, 1.17610001564026, , 7.0, 0.0, 6.0, 1.0, 2.23000001907349, 10.0, 3.03600001335144, 20.7283992767334, 25.0, 0.0, 6.0, 0.0, 0.0 -COc1sc(=O)n(CSP(=S)(OC)OC)n1, 5.2399787902832, 2.28909993171692, , 4.0, 6.0, 0.0, 1.0, 1.01999998092651, 16.0, 1.46399998664856, 70.3099975585938, 29.0, 8.0, 0.0, 0.0, 0.0
\ No newline at end of file |