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hERG_descriptors.csv
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5078 lines (5078 loc) · 722 KB
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SubstanceID,SMILES,Outcome,Score,Phenotype,Potency,Aromatic Atoms Count,Bond Polarizabilities,VABC Volume Descriptor,Hydrogen Bond Acceptors,Hydrogen Bond Donors,Rotatable Bonds Count,Topological Polar Surface Area,Molecular Weight,XLogP,Formal Charge,SP3 Character,Eccentric Connectivity Index,Amine
855750,CC[N+](C)(CC)CCOC(=O)C(C1CCCCC1)(c2ccccc2)O,Inactive,0,Inactive,,6,42.683038,390.8209016,3,1,13,46.53,427.172206,4.673,0,0.233333333,455,0
855904,c1ccc(cc1)CCCC(=O)O,Inactive,0,Inactive,,6,14.076484,165.2944649,2,1,5,37.3,164.0837296,2.187,0,0.125,150,0
11110898,C1CCN(CC1)C(=O)c2cc3c(cc2)OCCO3,Inactive,0,Inactive,,6,25.354519,229.5524729,2,0,1,38.77,247.1208434,1.785,0,0.2,304,0
11112213,COc1nnc(cc1)NS(=O)(=O)c2ccc(cc2)N,Inactive,0,Inactive,,12,22.830484,225.347365,6,2,6,115.58,280.0630112,1.187,0,0.032258065,354,0
11112219,C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O,Inactive,0,Inactive,,0,34.71221,373.0475844,5,3,8,94.83,374.2093241,1.525,0,0.280701754,513,0
11112307,CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)CC[C@@]34C)C,Inactive,0,Inactive,,0,32.525796,329.3809196,2,0,4,34.14,312.2089301,4.708,0,0.294117647,416,0
11112680,c1cc(c(cc1Cl)Cl)COC(Cn2ccnc2)c3c(cc(cc3)Cl)Cl,Active,84,Inhibitor,4.4668,17,22.200898,320.6511545,2,0,10,27.05,413.9860238,6.087,0,0.076923077,502,0
11112745,CCCCN(CCCC)CCC(c1c2ccc(cc2c3cc(cc(c3c1)Cl)Cl)C(F)(F)F)O,Active,90,Inhibitor,0.3981,14,40.738417,462.2067974,2,1,19,23.47,535.1423323,9.438,0,0.184615385,767,0
11112956,CN1CCN(CC1)CCCN2c3ccccc3Sc4c2cc(cc4)S(=O)(=O)N(C)C,Active,83,Inhibitor,6.3096,12,71.169866,542.0733708,12,2,13,206.28,638.1572482,1.358,0,0.153846154,711,0
11113949,C[C@H]1CC(=O)NN=C1c2ccc(cc2)NC(=NC)NC#N,Inactive,0,Inactive,,6,22.409312,268.7664444,7,3,6,101.67,284.1385591,1.789,0,0.108108108,426,0
11114076,CC(C)(CCC[C@@](CC(=O)OC)(C(=O)O[C@H]1[C@H]2c3cc4c(cc3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O)O,Inactive,0,Inactive,,6,56.111073,511.7477677,8,2,17,123.99,545.2624818,1.719,0,0.243589744,941,0
11114136,CCCCNc1c2cnn(c2nc(c1C(=O)OCC)C)CC,Inactive,0,Inactive,,9,33.070968,287.164496,5,1,12,69.04,304.189926,3.951,0,0.195652174,342,0
11114278,c1cc(cnc1)C(=O)NCCO[N+](=O)[O-],Inactive,0,Inactive,,6,14.628863,178.6367709,3,1,6,94.36,211.0593058,0.418,0,0.083333333,233,0
17388663,C[C@H]1CCCC(=O)CCC/C=C/c2cc(cc(c2C(=O)O1)O)O,Inconclusive,10,Inhibitor,56.2341,6,27.882554,312.4036459,3,2,3,83.83,318.1467238,3.396,0,0.177777778,392,0
17388664,COc1ccc(cc1)/C=C/c2cc(cc(=O)o2)OC,Inactive,0,Inactive,,12,22.010898,249.0890066,0,0,6,48.67,258.0892089,3.13,0,0.060606061,366,0
17388665,C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C,Inactive,0,Inactive,,0,48.101108,439.3595181,1,1,11,20.23,384.339216,9.896,0,0.291666667,666,0
17388666,Cc1cccc(c1)C=C,Inactive,0,Inactive,,6,10.93207,130.4180268,0,0,2,0,118.0782503,3.396,0,0.052631579,71,0
17388667,COc1c(cc(cc1)C=O)OC,Inactive,0,Inactive,,6,15.72207,156.7887069,1,0,5,35.53,166.0629942,1.28,0,0.090909091,122,0
17388668,CC(C)C(CCCN(C)CCc1cc(c(cc1)OC)OC)(C#N)c2cc(c(cc2)OC)OC,Active,85,Inhibitor,3.9811,12,53.359073,488.8654103,2,0,20,63.95,490.2598354,5.479,0,0.191780822,940,0
17388669,c1ccc2c(c1)c(c([nH]2)C3=Nc4ccccc4C3=O)O,Inactive,0,Inactive,,15,13.87007,219.0122234,2,2,2,65.45,262.0742276,3.34,0,0,324,0
17388670,CCCCC(=O)Cl,Inactive,0,Inactive,,0,11.216863,116.4012176,1,0,5,17.07,120.0341926,1.972,0,0.25,47,0
17388671,CCCCC#N,Inactive,0,Inactive,,0,10.498863,100.7602246,1,0,3,23.79,83.07349929,1.422,0,0.266666667,38,0
17388672,C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(\C)/C(=O)O,Inactive,0,Inactive,,0,25.008554,252.954388,2,1,6,37.3,234.1619799,4.106,0,0.256410256,221,0
17388674,Cc1cc(cc(c1)OP(=O)(Oc2cc(cc(c2)C)C)Oc3cc(cc(c3)C)C)C,Inconclusive,22,Inhibitor,6.3096,18,43.702589,385.1507455,1,0,12,54.57,410.164696,7.683,0,0.107142857,503,0
17388675,CC(C)(C)CC(C)(C)c1ccc(cc1)OCCO,Inconclusive,20,Inhibitor,35.4813,6,30.339382,271.7068313,1,1,12,29.46,250.1932801,5.297,0,0.227272727,296,0
17388676,CCCCC(CC)COC(=O)c1cc(c(cc1)C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC,Inactive,0,Inactive,,6,67.655178,592.9901007,6,0,30,78.9,546.3920394,11.892,0,0.258064516,1091,0
17388677,C(CCl)OP(OCCCl)OCCCl,Inactive,0,Inactive,,0,25.736484,204.1635033,3,0,12,41.28,267.9589639,2.004,0,0.24,144,0
17388678,C1C(O1)Cn2c(=O)n(c(=O)n(c2=O)CC3CO3)CC4CO4,Inactive,0,Inactive,,6,30.960105,244.5047041,3,0,6,103.59,297.0960852,-0.141,0,0.25,315,0
17388679,c1ccc(cc1)OP(Oc2ccccc2)Oc3ccccc3,Inactive,0,Inactive,,18,27.756105,272.5846111,0,0,6,41.28,310.075881,5.46,0,0,378,0
17388680,c1ccc(cc1)P(c2ccccc2)c3ccccc3,Inconclusive,10,Inhibitor,14.1254,18,22.008105,246.213931,0,0,3,13.59,262.0911371,5.943,0,0,261,0
17388681,CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],Inconclusive,10,Inhibitor,14.1254,6,25.592312,283.3193706,1,0,15,89.52,335.1092907,4.502,0,0.179487179,309,0
17388682,CCOP(=O)(OCC)OCC,Inactive,0,Inactive,,0,30.584105,167.3205267,4,0,9,54.57,182.0707956,0.579,0,0.230769231,88,0
17388683,C(=O)(C(Cl)(Cl)Cl)Cl,Inactive,0,Inactive,,0,2.638,110.146467,1,0,5,17.07,179.8703253,1.691,0,0.142857143,29,0
17388684,C(=O)(C(Cl)(Cl)Cl)O,Inactive,0,Inactive,,0,3.311207,103.725626,2,1,5,37.3,161.9042123,1.03,0,0.125,29,0
17388685,C=CCn1c(=O)n(c(=O)n(c1=O)CC=C)CC=C,Inactive,0,Inactive,11,6,25.212105,247.294024,0,0,6,66,249.1113413,2.193,0,0.090909091,222,0
17388686,CC(=O)OCC(COC(=O)C)OC(=O)C,Inactive,0,Inactive,,0,23.926898,209.0523044,6,0,11,78.9,218.0790382,0.34,0,0.206896552,172,0
17388687,CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C,Active,61,Inhibitor,15.8489,0,31.567796,335.091167,1,0,10,17.07,284.2140155,6.335,0,0.183673469,428,0
17388688,C(/C(=C(/CO)\Br)/Br)O,Inactive,0,Inactive,,0,9.139242,131.2516299,2,2,6,40.46,243.8734536,0.238,0,0.142857143,52,0
17388689,C(=C/Cl)\Cl,Inactive,0,Inactive,,0,3.026414,70.93410479,0,0,2,0,95.95335542,2.258,0,0,14,0
17388690,Cc1ccccc1,Inactive,0,Inactive,,6,8.745656,98.46251628,0,0,1,0,92.06260026,2.459,0,0.066666667,45,0
17388691,c1cscc1,Inactive,0,Inactive,,5,6.652828,67.72004516,0,0,0,28.24,84.00337113,1.459,0,0,20,0
17388692,COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,Inactive,0,Inactive,,6,25.972898,290.5626004,8,4,10,164.9,342.0456469,1.776,0,0.055555556,420,0
17388693,C1CSSC1CCCCC(=O)O,Inactive,0,Inactive,,0,18.542898,186.5299198,2,1,6,87.9,206.0435217,2.072,0,0.269230769,155,0
17388694,c1ccc(cc1)NC(=S)Nc2ccccc2,Inactive,0,Inactive,,12,15.578484,208.938675,2,2,4,56.15,228.0721194,3.257,0,0,263,0
17388695,CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC,Active,90,Inhibitor,0.3548,0,76.978076,600.8648046,0,0,32,0,545.4535133,15.226,0,0.31372549,768,0
17388696,C1CCc2ccccc2C1,Inactive,0,Inactive,,6,13.118484,137.9940115,0,0,0,0,132.0939004,3.484,0,0.181818182,90,0
17388697,C1CCc2nc3ccccc3c(c2C1)N,Inconclusive,20,Inhibitor,35.4813,10,17.478105,207.1136361,2,1,1,38.91,234.0923762,2.738,0,0.129032258,189,0
17388699,C=CC(=O)OCCOCCOCCOCCOC(=O)C=C,Inactive,0,Inactive,,0,35.546554,301.6859956,7,0,16,80.29,302.136553,0.286,0,0.186046512,552,0
17388700,C=CC(=O)OCCOCCOCCOCCOC(=O)C=C,Inactive,0,Inactive,,0,35.546554,301.6859956,7,0,16,80.29,302.136553,0.286,0,0.186046512,552,0
17388701,c12c(c(c(c(c1Cl)Cl)Cl)Cl)C(=O)OC2=O,Inactive,0,Inactive,,6,5.512,185.344076,3,0,4,43.37,283.8601546,4.011,0,0,152,0
17388702,C(=C(Cl)Cl)(Cl)Cl,Inactive,0,Inactive,,0,1.68,101.3562403,0,0,4,0,163.8754107,3.026,0,0,24,0
17388703,c12c(c(c(c(c1Br)Br)Br)Br)C(=O)OC2=O,Inactive,0,Inactive,,6,8.992,201.6342808,3,0,4,43.37,459.6580923,4.715,0,0,152,0
17388704,CC(C)(c1cc(c(c(c1)Br)OCC(CBr)Br)Br)c2cc(c(c(c2)Br)OCC(CBr)Br)Br,Inactive,0,Inactive,,12,36.01614,481.2898715,0,0,20,18.46,935.4930267,12.516,0,0.176470588,828,0
17388705,CC(C)(c1cc(c(c(c1)Br)O)Br)c2cc(c(c(c2)Br)O)Br,Inactive,0,Inactive,,12,18.278484,300.3794878,0,2,10,40.46,539.757078,7.714,0,0.090909091,330,0
17388706,CC(C)(C)c1c(ccc(c1)O)O,Inactive,0,Inactive,,6,15.304898,167.9309236,0,2,6,40.46,166.0993797,2.816,0,0.153846154,98,0
17388707,CC(C)(C)OO,Inactive,0,Inactive,,0,10.93207,95.32085061,2,1,5,29.46,90.06807956,0.851,0,0.25,24,0
17388708,CC(C)(C)OO,Inactive,0,Inactive,,0,10.93207,95.32085061,2,1,5,29.46,90.06807956,0.851,0,0.25,24,0
17388709,c1cc(ccc1C(=O)O)C(=O)O,Inactive,0,Inactive,,6,8.475242,145.6464903,4,2,4,74.6,166.0266087,1.252,0,0,126,0
17388710,CC(C)(C)C(CCc1ccc(cc1)Cl)(Cn2cncn2)O,Active,61,Inhibitor,19.9526,11,27.770554,282.5885769,3,1,11,50.94,307.14514,3.383,0,0.186046512,376,0
17388711,CC(C)C(C)(C)C(C)(C)C(C)(C)S,Inactive,0,Inactive,,0,30.703382,234.6172983,0,0,12,38.8,202.1755218,5.807,0,0.307692308,93,0
17388712,CC(C)(C)c1ccc(cc1)OCC2CO2,Inconclusive,10,Inhibitor,12.5893,6,23.509726,207.4624187,1,0,7,21.76,206.1306798,3.391,0,0.212121212,225,0
17388713,CC(C)(C)OOC(=O)c1ccccc1,Inactive,0,Inactive,,6,18.178898,191.3806762,3,0,7,35.53,194.0942943,3.033,0,0.142857143,174,0
17388714,CC(C)(C)OCC1CO1,Inactive,0,Inactive,,0,19.136898,134.8523458,2,0,6,21.76,130.0993797,0.957,0,0.304347826,75,0
17388715,CC(C)(C)OC=O,Inactive,0,Inactive,,0,13.80607,109.9803765,2,0,5,26.3,102.0680796,1.305,0,0.235294118,38,0
17388716,CCC(C)(C)OC,Inactive,0,Inactive,,0,17.220898,121.1225932,1,0,6,9.23,102.1044651,1.678,0,0.285714286,34,0
17388718,c1cc(ccc1N)S(=O)(=O)Nc2nccs2,Inactive,0,Inactive,,11,19.914863,192.1138916,5,2,4,121.7,255.0136185,0.47,0,0,233,0
17388719,NS(=O)(=O)O,Inactive,0,Inactive,,0,9.095621,64.43292307,4,2,2,88.77,96.98336396,-1.899,0,0,12,0
17388720,Cc1cc(no1)NS(=O)(=O)c2ccc(cc2)N,Inactive,0,Inactive,,11,20.417277,199.6910788,4,2,5,106.6,253.0521122,1.181,0,0.035714286,267,0
17388721,CC(=O)NS(=O)(=O)c1ccc(cc1)N,Inconclusive,10,Inhibitor,12.5893,6,18.36607,179.9952668,5,2,4,97.64,214.0412132,-0.06,0,0.041666667,166,0
17388722,C(CC#N)C#N,Inactive,0,Inactive,,0,5.692828,89.18808282,2,0,1,47.58,80.03744813,-0.488,0,0.2,38,0
17388738,COc1c(ccc(c1)[C@@H]2[C@H](Oc3c(O2)cc(cc3)[C@@H]4[C@H](C(=O)c5c(cc(cc5O4)O)O)O)CO)O,Inactive,0,Inactive,,18,32.672554,408.0114608,3,5,10,155.14,482.1212969,2.102,0,0.105263158,907,0
17388740,CN1[C@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)c4ccccc4,Inactive,0,Inactive,,6,32.921796,357.7543286,8,4,7,62.3,437.1049143,0.235,0,0.185185185,435,0
17388741,CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)N)NC(=O)c4nc5ccccc5cc4)O,Active,40,Inhibitor,35.4813,16,73.961178,720.3479188,14,6,19,229.5,766.3723837,2.997,0,0.185185185,1578,0
17388742,CCCSC(=O)Cl,Inactive,0,Inactive,,0,11.310449,117.614257,1,0,5,42.37,137.9906135,1.813,0,0.214285714,47,0
17388743,CCSC(=O)Cl,Inactive,0,Inactive,,0,9.124035,100.3182724,1,0,4,42.37,123.9749635,1.455,0,0.181818182,31,0
17388744,C[C@H]1/C=C/C=C(\C(=O)N=c2c(c3c(c4c2=NC5(N4)CCN(CC5)CC(C)C)c6c(c(c3O)C)O[C@@](C6=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)O)/C,Inactive,0,Inactive,,10,83.596834,817.2750294,12,5,20,209.04,846.4415088,5.132,0,0.219512195,2059,0
17388745,c1cc2c(c(c1)O)C(=O)c3c(cc(cc3C2=O)C(=O)O)O,Inactive,0,Inactive,,12,11.619656,238.1400839,4,3,4,111.9,284.032088,1.911,0,0,310,0
17388746,c1cc(ccc1/C=C/c2cc(cc(c2)O)O)O,Inactive,0,Inactive,,12,13.118484,212.1027953,0,3,5,60.69,228.0786442,3.438,0,0,284,0
17388747,c1cc(c(c(c1)O)O)O,Inconclusive,10,Inhibitor,2.8184,6,6.559242,107.5372118,0,3,3,60.69,126.0316941,1.394,0,0,63,0
17388748,c1cc2c3c(c1)ccc4cccc(c43)cc2,Inactive,0,Activator,14.1254,16,10.93207,171.1747083,0,0,0,0,202.0782503,5.146,0,0,200,0
17388749,Cc1cc(c(cc1C2(c3ccccc3S(=O)(=O)O2)c4cc(c(cc4C)O)C)C)O,Inactive,0,Inactive,,18,32.442554,362.9702995,3,2,8,92.21,410.1187948,4.328,0,0.098039216,473,0
17388750,CC1CCC(=C(C)C)C(=O)C1,Inactive,0,Inactive,,0,18.449312,172.6771556,1,0,3,17.07,152.1201151,2.126,0,0.259259259,95,0
17388751,Cc1ccc(cc1)C#N,Inactive,0,Inactive,,6,8.312449,121.4823437,1,0,1,23.79,117.0578492,2.182,0,0.0625,77,0
17388752,Cc1ccc(cc1)S(=O)(=O)N,Inactive,0,Inactive,,6,15.654863,145.5487539,3,1,3,68.54,171.0353995,0.918,0,0.05,99,0
17388753,Cc1ccc(cc1)C(C)(C)C,Inactive,0,Inactive,,6,17.491312,167.6464548,0,0,5,0,148.1252005,4.276,0,0.185185185,99,0
17388754,CC(C)(C)c1cc(c(cc1)O)O,Inactive,0,Inactive,,6,15.304898,167.9309236,0,2,6,40.46,166.0993797,3.188,0,0.153846154,110,0
17388755,CC(Cc1ccc(cc1)C(C)(C)C)C=O,Inconclusive,10,Inhibitor,50.1187,6,22.82214,225.6881767,1,0,8,17.07,204.1514153,4.142,0,0.2,205,0
17388756,CCCOC(=O)c1ccc(cc1)O,Inactive,0,Inactive,,6,15.992484,174.0846916,2,1,6,46.53,180.0786442,2.333,0,0.12,172,0
17388757,CC(COC(C)(C)C)O,Inactive,0,Inactive,,0,19.407312,147.2088045,2,1,8,29.46,132.1150298,1.071,0,0.28,65,0
17388758,CC(CO)O,Inactive,0,Inactive,,0,8.745656,78.02486598,2,2,4,40.46,76.0524295,-0.748,0,0.230769231,19,0
17388759,CCCOCC(C)O,Inactive,0,Inactive,,0,17.220898,129.9128199,2,1,7,29.46,118.0993797,0.552,0,0.272727273,65,0
17388760,CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C,Inconclusive,10,Inhibitor,50.1187,0,34.71221,332.0173783,2,0,4,34.14,314.2245802,4.826,0,0.320754717,416,0
17388761,CC12CC1(C(=O)N(C2=O)c3cc(cc(c3)Cl)Cl)C,Inactive,0,Inactive,,6,16.761277,231.2519384,3,0,5,37.38,283.016684,2.272,0,0.172413793,226,0
17388762,CCOc1ccc(cc1)N,Inactive,0,Inactive,,6,13.281277,135.5454878,1,1,4,35.25,137.084064,1.543,0,0.095238095,102,0
17388764,CC(COC(=O)C(=C)C)O,Inactive,0,Inactive,,0,15.992484,150.7261138,3,1,7,46.53,144.0786442,0.465,0,0.181818182,85,0
17388765,CCCCCCCCOc1ccc(cc1)C(=O)O,Inactive,0,Inactive,,6,26.924554,260.5646147,2,1,11,46.53,250.1568946,5.178,0,0.2,384,0
17388766,Cc1ccc(cc1)[N+](=O)[O-],Inactive,0,Inactive,,6,8.908449,124.4032712,0,0,3,43.14,137.0476785,2.351,0,0.058823529,88,0
17388767,c1cc(ccc1CCO)[N+](=O)[O-],Inactive,0,Inactive,,6,11.094863,150.4894825,1,1,5,63.37,167.0582431,1.261,0,0.095238095,140,0
17388768,c1cc(ccc1C(=O)NCC(=O)O)[N+](=O)[O-],Inactive,0,Inactive,,6,12.577656,191.0897633,4,2,6,109.54,224.0433214,0.701,0,0.041666667,240,0
17388769,c1cc(ccc1C(=O)Cl)[N+](=O)[O-],Inactive,0,Inactive,,6,7.006828,145.768107,1,0,4,60.21,184.9879707,2.187,0,0,126,0
17388770,CC(=O)c1ccc(cc1)[N+](=O)[O-],Inactive,0,Inactive,,6,9.866449,147.8530238,1,0,4,60.21,165.0425931,1.791,0,0.052631579,126,0
17388771,Cc1ccc(cc1)CO,Inactive,0,Inactive,,6,10.93207,124.5487276,1,1,3,20.23,122.0731649,1.648,0,0.105263158,77,0
17388772,CC(=O)OCc1cc2c(cc1)OCO2,Inactive,0,Inactive,,6,17.63807,170.5184596,2,0,4,44.76,194.0579088,1.44,0,0.125,188,0
17388773,C1Oc2c(O1)cc(cc2)C=O,Inactive,0,Inactive,,6,11.349242,127.1362636,1,0,1,35.53,150.0316941,1.207,0,0.058823529,111,0
17388774,CC1CCC2CC1C2(C)C,Inactive,0,Inactive,,0,19.677726,156.8033876,0,0,3,0,138.1408506,5.143,0,0.357142857,74,0
17388775,c1(c(c(nc(c1Cl)Cl)C(=O)O)Cl)N,Inactive,0,Inactive,,6,6.157621,163.7372501,4,2,6,76.21,239.9260104,-0.554,0,0,119,0
17388776,P(Cl)(Cl)(Cl)(Cl)Cl,Inactive,0,Inactive,,0,7.25,107.0755097,0,0,5,0,205.818025,2.56,0,0,15,0
17388777,CCOP(=O)(Cl)Cl,Inactive,0,Inactive,,0,14.980035,110.9782703,2,0,5,36.11,161.9404214,0.79,0,0.166666667,38,0
17388778,OP(=O)(O)O,Inactive,0,Inactive,,0,11.717621,63.54461891,4,3,3,87.57,97.97689521,-2.247,0,0,12,0
17388779,CCCCCCc1c(cc(cc1)O)O,Inactive,0,Inactive,,6,19.677726,202.5228928,0,2,8,40.46,194.1306798,4.176,0,0.1875,210,0
17388780,c1ccc(cc1)NC(=S)N,Inactive,0,Inactive,,6,9.885656,136.3286021,2,2,3,70.14,152.0408193,1.228,0,0,92,0
17388781,c1ccc(cc1)C(=O)C=O,Inactive,0,Inactive,,6,8.475242,128.0660369,2,0,2,34.14,134.0367794,1.332,0,0,90,0
17388782,c1ccc(cc1)OCC(=O)O,Inactive,0,Inactive,,6,11.619656,139.4927223,2,1,4,46.53,152.0473441,1.319,0,0.052631579,120,0
17388783,Cc1cc(ccc1)NC(=O)Oc2cccc(c2)NC(=O)OC,Inactive,0,Inactive,,12,24.559312,274.8420529,5,2,7,76.66,300.111007,2.875,0,0.052631579,458,0
17388785,c1ccc(cc1)CCBr,Inactive,0,Inactive,,6,11.128863,135.0421199,0,0,3,0,183.9887624,3.181,0,0.111111111,81,0
17388786,c1ccc(cc1)CCOC(=O)c2ccccc2N,Inconclusive,20,Inhibitor,39.8107,12,18.612105,231.6053134,3,1,6,52.32,241.1102787,3.438,0,0.060606061,330,0
17388787,c1ccc2c(c1)ccc3ccccc32,Inactive,0,Activator,28.1838,14,10.93207,162.4756565,0,0,0,0,178.0782503,4.554,0,0,170,0
17388788,CCOP(=O)(NC(C)C)Oc1cc(c(cc1)SC)C,Inactive,0,Inactive,,6,39.260554,277.9421418,3,1,12,82.67,303.1058012,3.305,0,0.170731707,289,0
17388789,c1cc(ccc1C(=N)N)OCCCCCOc2ccc(cc2)C(=N)N,Inactive,0,Inactive,,12,54.819452,524.7797914,12,8,20,284.16,592.1872854,0.736,0,0.12,730,0
17388790,C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C,Inactive,0,Inactive,,0,28.299726,296.4130782,7,1,14,99.13,298.1052529,0.674,0,0.128205128,300,0
17388791,c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl,Inactive,0,Inactive,,6,3.193207,157.2218705,0,0,5,0,247.8520884,5.132,0,0,89,0
17388792,c1cc(c(cc1Br)Br)Oc2cc(c(cc2Br)Br)Br,Inconclusive,10,Inhibitor,39.8107,12,13.832035,258.9849262,0,0,7,9.23,559.6257253,7.493,0,0,287,0
17388793,c1cc(c(cc1Br)Br)Oc2cc(c(cc2Br)Br)Br,Inactive,0,Inactive,,12,13.832035,258.9849262,0,0,7,9.23,559.6257253,7.493,0,0,287,0
17388794,C=Cc1ccc(cc1)C=C,Inactive,0,Inactive,,6,10.93207,145.0775528,0,0,2,0,130.0782503,3.896,0,0,100,0
17388795,Cc1ccc(cc1)Cl,Inactive,0,Inactive,,6,8.072449,113.673584,0,0,2,0,126.0236279,3.081,0,0.066666667,58,0
17388796,c1cc(ccc1C(=O)O)Cl,Inactive,0,Inactive,,6,6.844035,128.6175787,2,1,3,37.3,155.9978071,2.259,0,0,88,0
17388797,Cc1ccc(cc1)Br,Inactive,0,Inactive,,6,8.942449,117.7461353,0,0,2,0,169.9731123,3.257,0,0.066666667,58,0
17388798,COc1ccc(cc1)N=[N+](c2ccc(cc2)OC)[O-],Inactive,0,Inactive,,12,20.754898,234.0963157,1,0,7,56.89,258.1004423,2.673,0,0.060606061,383,0
17388799,CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-],Active,40,Inhibitor,35.4813,6,28.648898,240.9981826,2,0,10,112.73,291.0330302,3.916,0,0.125,274,0
17388800,COc1ccc(cc1)N,Inactive,0,Inactive,,6,11.094863,118.2495032,1,1,3,35.25,123.0684139,1.12,0,0.055555556,77,0
17388801,COc1ccc(cc1)C=O,Inactive,0,Inactive,,6,11.619656,130.7024956,1,0,3,26.3,136.0524295,1.633,0,0.055555556,100,0
17388802,c1cc(ccc1N)O,Inactive,0,Inactive,,6,6.992449,100.9535186,1,2,2,46.25,109.0527638,0.799,0,0,58,0
17388803,CC(=O)Nc1ccc(cc1)N,Inactive,0,Inactive,,6,11.89007,143.9057893,3,2,3,55.12,150.0793129,0.459,0,0.047619048,115,0
17388804,c1cc(ccc1C(=O)O)N,Inactive,0,Inactive,,6,7.950449,124.4032712,3,2,3,63.32,137.0476785,0.82,0,0,88,0
17388805,c1cc(ccc1N)S(=O)(=O)O,Inactive,0,Inactive,,6,13.468449,137.042996,4,2,3,88.77,173.0146641,-0.201,0,0,99,0
17388806,CC(=O)Nc1ccc(cc1)C(=O)O,Inactive,0,Inactive,,6,12.414863,165.1490084,4,2,4,66.4,179.0582431,0.891,0,0.045454545,155,0
17388807,c1cc(ccc1S(=O)(=O)c2ccc(cc2)Cl)Cl,Active,41,Inhibitor,44.6684,12,16.061656,220.2882176,2,0,4,42.52,285.9622059,4.24,0,0,262,0
17388808,c1cc(ccc1C(=C(Cl)Cl)c2ccc(cc2)Cl)Cl,Inconclusive,10,Inhibitor,15.8489,12,10.425656,246.5763862,0,0,6,0,315.938011,6.732,0,0,277,0
17388809,CCCCCCCCCc1ccc(cc1)O,Active,80,Inhibitor,31.6228,6,26.236968,245.62062,0,1,10,20.23,220.1827154,6.5,0,0.225,317,0
17388810,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(C/C(=C/O)/C(=O)C4)C,Inactive,0,Inactive,,0,35.940624,343.4440637,3,2,5,57.53,332.2351449,5.119,0,0.321428571,408,0
17388811,Cc1ccccc1N,Inactive,0,Inactive,,6,9.178863,109.4592765,1,1,2,26.02,107.0734993,1.431,0,0.058823529,54,0
17388812,Cc1ccccc1C(=O)O,Inactive,0,Inactive,,6,9.703656,130.7024956,2,1,3,37.3,136.0524295,2.074,0,0.055555556,76,0
17388813,CCC(C)c1ccccc1O,Inactive,0,Inactive,,6,15.304898,159.1406969,0,1,5,20.23,150.1044651,3.379,0,0.16,99,0
17388814,c1c([nH]c(=O)[nH]c1=O)C(=O)O,Inactive,0,Inactive,,6,8.566828,129.2885155,2,3,2,103.02,156.0171066,-0.475,0,0,91,0
17388816,c1ccc(c(c1)N)N,Inactive,0,Inactive,,6,7.425656,103.1600521,2,2,2,52.04,108.0687483,0.388,0,0,54,0
17388817,CCOc1ccccc1N,Inactive,0,Inactive,,6,13.281277,135.5454878,1,1,4,35.25,137.084064,1.543,0,0.095238095,90,0
17388818,c1cc2c(c3c(cccn3)cc2)nc1,Inactive,0,Inactive,,14,11.385656,149.8772076,2,0,0,25.78,180.0687483,2.228,0,0,170,0
17388819,Cc1ccccc1[N+](=O)[O-],Inactive,0,Inactive,,6,8.908449,124.4032712,0,0,3,43.14,137.0476785,2.14,0,0.058823529,76,0
17388820,c1ccc(c(c1)CC#N)[N+](=O)[O-],Inactive,0,Inactive,,6,8.475242,147.4230986,1,0,3,66.93,162.0429274,1.452,0,0.055555556,112,0
17388821,c1ccc(c(c1)CCO)[N+](=O)[O-],Inactive,0,Inactive,,6,11.094863,150.4894825,1,1,5,63.37,167.0582431,1.261,0,0.095238095,112,0
17388822,c1ccc(c(c1)CCl)[N+](=O)[O-],Inactive,0,Activator,2.5119,6,8.235242,139.614339,0,0,4,43.14,171.0087061,2.377,0,0.058823529,89,0
17388823,c1ccc(c(c1)C(=O)Cl)[N+](=O)[O-],Inactive,0,Inactive,,6,7.006828,145.768107,1,0,4,60.21,184.9879707,2.187,0,0,98,0
17388824,c1ccc(c(c1)C(=O)O)[N+](=O)[O-],Inactive,0,Inactive,,6,7.680035,139.3472659,2,1,4,80.44,167.0218576,1.529,0,0,98,0
17388825,c1ccc(c(c1)C(=O)N)[N+](=O)[O-],Inactive,0,Inactive,,6,8.113242,141.5537994,2,1,3,86.23,166.0378421,0.801,0,0,98,0
17388826,c1ccc(c(c1)N)[N+](=O)[O-],Inactive,0,Inactive,,6,7.155242,118.1040468,1,1,3,69.16,138.0429274,1.955,0,0,76,0
17388827,CC(=O)c1ccccc1[N+](=O)[O-],Inactive,0,Inactive,,6,9.866449,147.8530238,1,0,4,60.21,165.0425931,1.791,0,0.052631579,98,0
17388828,COc1ccccc1O,Inactive,0,Inactive,,6,10.661656,116.0429697,0,1,3,29.46,124.0524295,1.263,0,0.058823529,67,0
17388829,CCCCCc1cc(cc(c1)O)O,Inactive,0,Inactive,,6,17.491312,185.2269082,0,2,7,40.46,180.1150298,3.818,0,0.172413793,165,0
17388830,CCCCCCCC/C=C\CCCCCCCC(=O)N(CCO)CCO,Inconclusive,20,Inhibitor,31.6228,0,49.945901,421.1626434,4,2,22,60.77,369.3242942,6.706,0,0.275362319,814,0
17388831,CCCCCCCC/C=C\CCCCCCCC(=O)O,Inactive,0,Inactive,,0,38.127038,332.191718,2,1,17,37.3,282.2558803,8.192,0,0.277777778,521,0
17388833,CCCCCCCC(=O)O,Inactive,0,Inactive,,0,18.449312,161.8683304,2,1,8,37.3,144.1150298,3.018,0,0.269230769,111,0
17388834,c1c(c(c(c(c1Br)Br)Br)Br)Oc2cc(c(c(c2Br)Br)Br)Br,Inactive,0,Inactive,,12,14.422414,316.8357831,0,0,10,9.23,793.3572615,9.887,0,0,338,0
17388835,Cc1ccccc1OCC2CO2,Inactive,0,Inactive,,6,16.950484,155.5744649,1,0,4,21.76,164.0837296,1.8,0,0.166666667,145,0
17388836,C=Cc1ccccc1Cl,Inactive,0,Inactive,,6,8.072449,128.33311,0,0,2,0,138.0236279,3.37,0,0,67,0
17388837,c1ccnc(c1)Cl,Inactive,0,Inactive,,6,6.112828,90.07837501,1,0,1,12.89,113.0032268,1.481,0,0,45,0
17388838,c1ccc(c(c1)C(F)(F)F)Cl,Inactive,0,Inactive,,6,8.401828,131.8762606,0,0,5,0,179.9953625,3.569,0,0.066666667,85,0
17388839,c1ccc(c(c1)C(=O)O)Cl,Inactive,0,Inactive,,6,6.844035,128.6175787,2,1,3,37.3,155.9978071,2.259,0,0,76,0
17388840,Cc1ccccc1Br,Inactive,0,Inactive,,6,8.942449,117.7461353,0,0,2,0,169.9731123,3.046,0,0.066666667,54,0
17388841,COc1ccccc1N,Inactive,0,Inactive,,6,11.094863,118.2495032,1,1,3,35.25,123.0684139,1.12,0,0.055555556,67,0
17388842,c1ccc(c(c1)N)O,Inactive,0,Inactive,,6,6.992449,100.9535186,1,2,2,46.25,109.0527638,1.228,0,0,54,0
17388843,c1ccc(c(c1)N)S(=O)(=O)O,Inactive,0,Inactive,,6,13.468449,137.042996,4,2,3,88.77,173.0146641,1.086,0,0,85,0
17388844,c1ccc(cc1)Nc2cccc3ccccc32,Active,80,Inhibitor,28.1838,16,14.871691,205.4279272,1,1,2,12.03,219.1047994,4.5,0,0,266,0
17388845,CCCCC,Inactive,0,Inactive,,0,13.118484,95.03638183,0,0,4,0,72.09390038,3.185,0,0.294117647,24,0
17388846,C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C(=O)O)/C)/C)/C=C/C=C(/C=C/C(=O)O)\C,Inactive,0,Inactive,,0,32.525796,429.8199508,4,2,16,74.6,380.1987594,6.282,0,0.071428571,868,0
17388847,CCCCCCCCC,Inactive,0,Inactive,,0,21.86414,164.2203203,0,0,8,0,128.1565006,5.461,0,0.310344828,96,0
17388848,CNc1ccc(cc1)O,Inactive,0,Inactive,,12,29.66014,298.7253959,6,6,8,147.5,344.1042074,0.76,0,0.046511628,77,0
17388849,CNC(=O)N(c1ccccc1)c2ccccc2,Inactive,0,Inactive,,12,18.902898,216.5158623,3,1,3,32.34,226.1106131,2.624,0,0.032258065,218,0
17388850,CNC(=O)c1ccccc1,Inactive,0,Inactive,,6,11.456863,132.9090291,2,1,2,29.1,135.0684139,1.427,0,0.052631579,90,0
17388851,CNc1ccc(cc1)[N+](=O)[O-],Inactive,0,Inactive,,6,10.661656,135.4000314,1,1,4,55.17,152.0585775,1.56,0,0.052631579,113,0
17388852,CN(CCCl)CCCl,Inactive,0,Inactive,,0,16.358484,160.2228041,1,0,7,3.24,191.0035324,2.105,0,0.238095238,61,0
17388853,CC(=O)Oc1ccccc1C(=O)Nc2ncc(s2)[N+](=O)[O-],Inactive,0,Inactive,,11,19.186863,243.9541254,4,1,7,139.67,307.0262914,1.237,0,0.033333333,374,0
17388854,CC(C)Nc1ccc(cc1)Nc2ccccc2,Inconclusive,21,Inhibitor,15.8489,12,20.997726,227.6580789,2,2,6,24.06,226.1469986,3.763,0,0.085714286,300,0
17388855,CC(C)Nc1ccccc1,Inactive,0,Inactive,,6,14.871691,144.0512457,1,1,4,12.03,135.1047994,2.551,0,0.130434783,92,0
17388856,CC(C)NC(=O)C=C,Inactive,0,Inactive,,0,13.643277,126.846436,2,1,4,29.1,113.084064,0.885,0,0.157894737,54,0
17388857,c1ccc2c(c1)C(=O)C(C2=O)(O)O,Inactive,0,Inactive,,6,8.475242,150.5860162,4,2,2,74.6,178.0266087,1.301,0,0.052631579,114,0
17388860,c1ccc(cc1)C(=O)NO,Inactive,0,Inactive,,6,7.950449,124.4032712,1,2,2,49.33,137.0476785,0.989,0,0,90,0
17388861,CCCCCCOC(=O)C(=C)C,Inactive,0,Inactive,,0,22.551726,193.823841,2,0,9,26.3,170.1306798,3.202,0,0.233333333,154,0
17388862,Cc1c2c(ncc1)N(c3c(cccn3)C(=O)N2)C4CC4,Inactive,0,Inactive,,12,21.542898,231.0924499,5,1,2,58.12,266.1167611,2.587,0,0.117647059,259,0
17388863,CCN(Cc1ccccc1)c2ccccc2,Inconclusive,10,Inhibitor,35.4813,12,20.564519,216.6613187,1,0,5,3.24,211.1360995,4.364,0,0.090909091,236,0
17388864,CCNS(=O)(=O)c1ccc(cc1)C,Inactive,0,Inactive,,6,21.347691,180.1407232,3,1,5,54.55,199.0666997,1.731,0,0.115384615,151,0
17388865,CCNc1ccccc1,Inactive,0,Inactive,,6,12.685277,126.7552611,1,1,3,12.03,121.0891494,2.091,0,0.1,81,0
17388866,CC(C)(COCC1CO1)COCC2CO2,Inactive,0,Inactive,,0,29.52814,209.260279,4,0,10,43.52,216.1361591,0.154,0,0.314285714,250,0
17388867,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c(c(c3)O)C(=O)CCc4cc(c(cc4)OC)O)O)CO)O)O)O)O)O,Inactive,0,Inactive,,12,49.893452,535.016383,10,9,21,245.29,612.2054205,0.338,0,0.189873418,1464,0
17388868,Cc1c(cccc1O)C(=O)N[C@@H](CSc2ccccc2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O,Inactive,0,Inactive,,12,67.539143,627.1028213,9,5,18,189.95,663.3011929,5.159,0,0.20212766,975,0
17388869,CCCCCCCCCCOC(=O)C(=C)C,Inconclusive,10,Inhibitor,3.5481,0,31.297382,263.0077795,2,0,13,26.3,226.1932801,5.478,0,0.261904762,302,0
17388870,Cc1ccc(cc1)S(=O)(=O)NC2CCCCC2,Inactive,0,Inactive,,6,27.906933,236.968203,3,1,4,54.55,253.1136498,3.136,0,0.194444444,268,0
17388871,CCCCOCC1CO1,Inactive,0,Inactive,,0,19.136898,134.8523458,2,0,6,21.76,130.0993797,1.007,0,0.304347826,101,0
17388872,CCCCO,Inactive,0,Inactive,,0,10.93207,86.5306239,1,1,4,20.23,74.07316494,0.851,0,0.266666667,24,0
17388873,CCCCOC(=O)C=C,Inactive,0,Inactive,,0,15.992484,141.9358871,2,0,6,26.3,128.0837296,1.883,0,0.19047619,85,0
17388874,Cc1ccc(cc1)NC(=O)C,Inactive,0,Inactive,,6,13.643277,150.2050137,2,1,3,29.1,149.084064,1.713,0,0.090909091,115,0
17388875,Cc1ccccc1NC(=O)C,Inactive,0,Inactive,,6,13.643277,150.2050137,2,1,3,29.1,149.084064,1.502,0,0.090909091,101,0
17388876,Cc1cc(ccc1)NC(=O)C,Inactive,0,Inactive,,6,13.643277,150.2050137,2,1,3,29.1,149.084064,1.713,0,0.090909091,103,0
17388877,C=CC(=O)NCNC(=O)C=C,Inactive,0,Inactive,,0,14.16807,158.6564901,4,2,4,58.2,154.0742276,-0.069,0,0.047619048,122,0
17388878,CCC(C)Nc1ccc(cc1)NC(C)CC,Active,61,Inhibitor,14.1254,6,27.556968,241.5279291,2,2,10,24.06,220.1939488,3.796,0,0.2,258,0
17388879,CCCCC(=O)N(C)C,Inactive,0,Inactive,,0,19.336105,146.7788793,2,0,6,20.31,129.1153641,1.243,0,0.25,74,0
17388880,CN(C)c1ccc(cc1)N,Active,40,Inhibitor,35.4813,6,14.438484,137.7520213,2,1,4,29.26,136.1000484,1.414,0,0.090909091,88,0
17388881,CN(C)c1ccc(cc1)N=O,Inactive,0,Inactive,,6,13.87007,143.9057893,1,0,4,32.67,150.0793129,1.771,0,0.095238095,113,0
17388882,CN(C)C=O,Inactive,0,Inactive,,0,10.590449,77.59494079,2,0,2,20.31,73.05276384,-0.384,0,0.166666667,19,0
17388883,CCN(CC)c1ccc(cc1)N,Inconclusive,21,Inhibitor,10,6,18.811312,172.3439906,2,1,6,29.26,164.1313485,2.26,0,0.142857143,126,0
17388884,CCN(c1ccccc1)C(=O)N(CC)c2ccccc2,Inactive,0,Inactive,,12,26.78214,268.4038162,3,0,6,23.55,268.1575633,3.612,0,0.1,319,0
17388885,CN(C)c1ccc(cc1)N(C)C,Inactive,0,Inactive,,6,21.451312,172.3439906,2,0,6,6.48,164.1313485,2.44,0,0.142857143,126,0
17388886,CN(C)CCCCCCN(C)C,Inactive,0,Inactive,,0,30.196968,203.5098254,2,0,11,6.48,172.1939488,1.348,0,0.277777778,156,0
17388887,CC(C)CC(C)Nc1ccc(cc1)Nc2ccccc2,Active,81,Inhibitor,19.9526,12,27.556968,279.5460328,2,2,9,24.06,268.1939488,5.198,0,0.136363636,413,0
17388888,COc1cc(cc2c1OCO2)CC=C,Inactive,0,Inactive,,6,18.866484,179.0242175,0,0,4,27.69,192.0786442,2.719,0,0.115384615,166,0
17388889,CS(=O)(=O)OCCCCOS(=O)(=O)C,Inactive,0,Inactive,,0,32.088898,202.0917748,6,0,9,103.5,246.0231802,-1.232,0,0.214285714,190,0
17388890,Cc1cc(ccc1)C,Inactive,0,Inactive,,6,10.93207,115.7585009,0,0,2,0,106.0782503,2.896,0,0.111111111,54,0
17388891,Cc1c(cc(c(c1[N+](=O)[O-])OC)C(C)(C)C)[N+](=O)[O-],Active,40,Inhibitor,31.6228,6,21.919312,245.6141759,0,0,11,95.51,268.1059216,3.553,0,0.171428571,201,0
17388892,Cc1cccc(c1)C#N,Inactive,0,Inactive,,6,8.312449,121.4823437,1,0,1,23.79,117.0578492,2.182,0,0.0625,71,0
17388893,CCOc1cccc(c1)N,Inactive,0,Inactive,,6,13.281277,135.5454878,1,1,4,35.25,137.084064,1.543,0,0.095238095,92,0
17388895,CCCCC(CC)COC(=O)c1ccccc1C(=O)O,Inactive,0,Inactive,,6,27.882554,284.0143673,4,1,12,63.6,278.1518092,4.927,0,0.19047619,347,0
17388896,CCSC(=O)N1CCCCCC1,Inactive,0,Inactive,,0,23.802519,187.5234139,2,0,3,45.61,187.1030852,1.948,0,0.275862069,130,0
17388897,c1cc(cc(c1)O)[N+](=O)[O-],Inactive,0,Inactive,,6,6.722035,115.8975133,0,1,3,63.37,139.026943,1.508,0,0,80,0
17388898,c1cc(cc(c1)[N+](=O)[O-])CCl,Inactive,0,Inactive,,6,8.235242,139.614339,0,0,4,43.14,171.0087061,2.377,0,0.058823529,101,0
17388899,c1cc(cc(c1)[N+](=O)[O-])C(=O)Cl,Inactive,0,Inactive,,6,7.006828,145.768107,1,0,4,60.21,184.9879707,2.187,0,0,112,0
17388900,c1cc(cc(c1)[N+](=O)[O-])C(=O)O,Inactive,0,Inactive,,6,7.680035,139.3472659,2,1,4,80.44,167.0218576,1.529,0,0,112,0
17388901,c1cc(cc(c1)[N+](=O)[O-])C(=O)N,Inactive,0,Inactive,,6,8.113242,141.5537994,2,1,3,86.23,166.0378421,0.801,0,0,112,0
17388902,c1cc(cc(c1)[N+](=O)[O-])N,Inactive,0,Inactive,,6,7.155242,118.1040468,1,1,3,69.16,138.0429274,1.097,0,0,80,0
17388903,CC(=O)c1cc(ccc1)[N+](=O)[O-],Inactive,0,Inactive,,6,9.866449,147.8530238,1,0,4,60.21,165.0425931,1.791,0,0.052631579,112,0
17388904,COC1=CC(=O)O[C@H](C1)/C=C/c2cc3c(cc2)OCO3,Inactive,0,Inactive,,6,23.926898,248.1592333,3,0,4,53.99,274.0841235,2.277,0,0.117647059,384,0
17388905,COC(=O)CS,Inactive,0,Inactive,,0,11.713242,93.89743134,2,0,4,65.1,106.0088504,0.385,0,0.166666667,29,0
17388906,Cc1ccc(cc1)C(=O)OC,Inactive,0,Inactive,,6,13.80607,147.9984802,2,0,4,26.3,150.0680796,2.395,0,0.095238095,113,0
17388907,COC(=O)c1ccc(cc1)C=O,Inactive,0,Inactive,,6,12.577656,154.1522482,3,0,4,43.37,164.0473441,1.654,0,0.05,138,0
17388908,COc1c(cc(cc1)CC=C)OC,Inactive,0,Inactive,,6,19.136898,182.5904495,0,0,6,18.46,178.0993797,2.877,0,0.111111111,151,0
17388909,CN(C)c1cc2c(cc1)nc-3ccc(=[N+](C)C)cc3s2,Inactive,0,Inactive,,14,28.048968,346.1745131,5,3,5,47.38,373.1226903,2.772,0,0.083333333,338,0
17388910,C(SC#N)SC#N,Active,40,Inhibitor,31.6228,0,8.066414,108.9101463,2,0,2,98.18,129.9659401,0.396,0,0.111111111,54,0
17388911,CC(=O)C=C,Inactive,0,Inactive,,0,7.517242,81.2577065,1,0,2,17.07,70.04186481,0.474,0,0.090909091,19,0
17388912,C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C,Inactive,0,Inactive,,0,33.75421,317.3578524,2,1,4,37.3,302.2245802,4.052,0,0.326923077,368,0
17388913,CC(=O)/C=C/c1ccccc1,Inactive,0,Inactive,,6,11.89007,153.8677795,1,0,3,17.07,146.0731649,2.171,0,0.047619048,120,0
17388914,COC(=O)c1ccccc1O,Inactive,0,Inactive,,6,11.619656,139.4927223,2,1,4,46.53,152.0473441,1.981,0,0.052631579,99,0
17388915,CN=C=S,Inactive,0,Inactive,,0,5.739621,67.38129482,1,0,1,44.45,72.9986201,1.618,0,0.142857143,14,0
17388916,CN=C=O,Inactive,0,Inactive,,0,5.557621,57.66249746,2,0,1,29.43,57.02146372,1.72,0,0.142857143,14,0
17388917,CC(CCC#N)C#N,Inactive,0,Inactive,,0,10.065656,123.7800521,2,0,3,47.58,108.0687483,0.163,0,0.25,63,0
17388918,Cc1ccco1,Inactive,0,Inactive,,5,8.475242,75.29723243,0,0,1,13.14,82.04186481,0.945,0,0.083333333,29,0
17388919,CCC(C)(OO)OOC(C)(CC)OO,Inactive,0,Inactive,,0,21.593726,199.6656959,6,2,13,77.38,210.1103383,1.572,0,0.25,144,0
17388920,COC(=O)CC#N,Inactive,0,Inactive,,0,9.000035,98.40823471,3,0,3,50.09,99.0320284,-0.447,0,0.166666667,45,0
17388921,COC(=O)c1ccccc1,Inactive,0,Inactive,,6,11.619656,130.7024956,2,0,3,26.3,136.0524295,1.958,0,0.055555556,90,0
17388922,COC(=O)c1ccccc1N,Inactive,0,Inactive,,6,12.052863,141.6992558,3,1,4,52.32,151.0633285,1.57,0,0.05,99,0
17388923,COC(=O)C=C,Inactive,0,Inactive,,0,9.433242,90.0479332,2,0,3,26.3,86.03677943,0.533,0,0.083333333,29,0
17388924,COc1ccc(cc1)C(c2ccc(cc2)OC)C(Cl)(Cl)Cl,Active,61,Inhibitor,10,12,21.490105,286.1741998,0,0,10,18.46,344.0137628,5.234,0,0.111111111,376,0
17388925,COCC(=O)O,Inactive,0,Inactive,,0,9.433242,84.17863398,3,1,4,46.53,90.03169405,-0.598,0,0.166666667,31,0
17388926,CC(C)OC(=O)/C=C(\C)/C=C/CC(C)CCCC(C)(C)OC,Inconclusive,10,Inhibitor,31.6228,0,41.959038,355.6414706,3,0,18,35.53,310.2507949,5.905,0,0.25,486,0
17388927,CC(=C)C#N,Inactive,0,Inactive,,0,6.126035,80.82778131,1,0,1,23.79,67.04219916,0.501,0,0.1,19,0
17388928,CC(=C)C(=O)N,Inactive,0,Inactive,,0,7.950449,92.25446671,2,1,2,43.09,85.05276384,-0.335,0,0.076923077,24,0
17388929,CC1CCc2c(C1)occ2C,Inactive,0,Inactive,,5,17.220898,149.4206969,0,0,2,13.14,150.1044651,2.468,0,0.24,103,0
17388930,CC(=O)NCCc1c[nH]c2c1cc(cc2)OC,Inactive,0,Inactive,,9,21.685312,213.2830217,2,2,6,54.12,232.1211778,1.601,0,0.121212121,269,0
17388931,C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C,Inactive,0,Inactive,,0,41.959038,398.8493269,4,0,8,60.44,386.2457096,4.279,0,0.306451613,544,0
17388932,c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],Inactive,0,Inactive,,6,6.884828,133.0480415,0,0,4,86.28,168.0171066,1.806,0,0,112,0
17388933,c1cc(cc(c1)Cl)O,Inactive,0,Inactive,,6,5.886035,105.1678261,0,1,2,20.23,128.0028925,2.238,0,0,54,0
17388934,c1cc(cc(c1)Cl)C(F)(F)F,Inactive,0,Inactive,,6,8.401828,131.8762606,0,0,5,0,179.9953625,3.569,0,0.066666667,89,0
17388935,c1cc(cc(c1)Cl)C(=O)O,Inactive,0,Inactive,,6,6.844035,128.6175787,2,1,3,37.3,155.9978071,2.259,0,0,80,0
17388936,c1cc(cc(c1)Cl)N,Inactive,0,Inactive,,6,6.319242,107.3743596,1,1,2,26.02,127.0188769,1.827,0,0,54,0
17388937,Cc1cc(ccc1)Br,Inactive,0,Inactive,,6,8.942449,117.7461353,0,0,2,0,169.9731123,3.257,0,0.066666667,54,0
17388938,COc1cccc(c1)N,Inactive,0,Inactive,,6,11.094863,118.2495032,1,1,3,35.25,123.0684139,1.12,0,0.055555556,71,0
17388939,c1cc(cc(c1)O)N,Inactive,0,Inactive,,6,6.992449,100.9535186,1,2,2,46.25,109.0527638,0.799,0,0,54,0
17388940,CC(=O)Nc1cccc(c1)N,Inactive,0,Inactive,,6,11.89007,143.9057893,3,2,3,55.12,150.0793129,0.459,0,0.047619048,103,0
17388941,c1cc(cc(c1)S(=O)(=O)O)N,Inactive,0,Inactive,,6,13.468449,137.042996,4,2,3,88.77,173.0146641,-0.201,0,0,89,0
17388942,Cc1c(c(=O)cco1)O,Inactive,0,Inactive,,6,9.433242,118.4372118,0,1,2,50.44,126.0316941,1.028,0,0.066666667,63,0
17388943,CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccccc3,Active,83,Inhibitor,7.0795,24,74.617178,905.3565769,14,4,23,241.96,926.3738232,7.516,0,0.06557377,479,0
17388944,c1cc2c(c(c1)N)c(=O)[nH][nH]c2=O,Inactive,0,Inactive,,10,8.908449,148.6998588,1,3,1,91.74,177.0538265,1.339,0,0,117,0
17388945,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O,Inactive,0,Inactive,,0,33.75421,326.9188006,2,1,15,37.3,278.2245802,7.538,0,0.22,521,0
17388946,CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,Inactive,0,Inactive,,0,35.940624,329.5552593,2,1,16,37.3,280.2402303,7.865,0,0.25,521,0
17388947,CC(=CCCC(C)(C=C)O)C,Inactive,0,Inactive,,0,19.677726,185.0336143,1,1,8,20.23,154.1357652,2.468,0,0.206896552,109,0
17388951,CCCCCCCCCCCCOCC1CO1,Inactive,0,Inactive,,0,36.62821,273.2202228,2,0,14,21.76,242.2245802,5.559,0,0.319148936,397,0
17388952,CCCCCCCCCCCCCl,Inactive,0,Inactive,,0,27.750175,231.319342,0,0,12,0,204.1644785,6.877,0,0.315789474,216,0
17388953,CCCCCCCCCCCC(=O)O,Inactive,0,Inactive,,0,27.194968,231.0522689,2,1,12,37.3,200.17763,5.294,0,0.289473684,239,0
17388955,C1(=O)C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl,Active,81,Inhibitor,17.7828,0,5.158,277.9984572,1,0,10,17.07,485.6834414,3.726,0,0.428571429,221,0
17388956,COC1=CC(=O)O[C@H](C1)/C=C/c2ccccc2,Inactive,0,Inactive,,6,20.094898,225.639254,3,0,4,35.53,230.0942943,2.788,0,0.096774194,280,0
17388958,CC(C)OC(=O)Cc1ccccc1,Inactive,0,Inactive,,6,18.178898,182.5904495,2,0,6,26.3,178.0993797,2.653,0,0.148148148,161,0
17388959,CC(C)OS(=O)(=O)C,Inactive,0,Inactive,,0,19.32407,122.6201014,3,0,5,51.75,138.0350652,0.014,0,0.222222222,45,0
17388960,CC(C)S,Inactive,0,Inactive,,0,11.025656,78.95343664,0,0,3,38.8,76.03467126,1.602,0,0.25,9,0
17388961,CC(C)OCC1CO1,Inactive,0,Inactive,,0,16.950484,117.5563612,2,0,5,21.76,116.0837296,0.54,0,0.3,66,0
17388962,CC(C)OC(=O)C,Inactive,0,Inactive,,0,13.80607,109.9803765,2,0,5,26.3,102.0680796,1.124,0,0.235294118,38,0
17388963,CC(=C)OC(=O)C,Inactive,0,Inactive,,0,11.619656,107.3439178,2,0,4,26.3,100.0524295,0.93,0,0.133333333,38,0
17388964,CC(C)CCCC(C)CCCC(C)CCCC(C)(C=C)O,Inactive,0,Inactive,,0,43.72828,360.6299192,1,1,19,20.23,296.3079159,8.893,0,0.295081967,461,0
17388965,CC1(CC(CC(C1)(C)CN=C=O)N=C=O)C,Inactive,0,Inactive,,0,24.233726,232.7799545,4,0,6,58.86,222.1368278,5.964,0,0.294117647,208,0
17388966,CC1CC2=C(CC1(C)C(=O)C)C(CCC2)(C)C,Active,41,Inhibitor,15.8489,0,29.381382,264.0966046,1,0,6,17.07,234.1983655,3.919,0,0.302325581,192,0
17388967,C1CCC(CC1)N=C=O,Inactive,0,Inactive,,0,14.303277,131.7859619,2,0,1,29.43,125.084064,3.448,0,0.3,81,0
17388968,CC(C)COC(=O)C(=C)C,Inactive,0,Inactive,,0,18.178898,159.2318717,2,0,7,26.3,142.0993797,1.792,0,0.208333333,85,0
17388969,CC(C)CCON=O,Inactive,0,Inactive,,0,13.579277,120.9771367,0,0,6,38.66,117.0789786,2.71,0,0.263157895,65,0
17388970,CC(C)CCOC(=O)/C=C/c1ccccc1,Active,61,Inhibitor,22.3872,6,22.551726,231.8419447,2,0,8,26.3,218.1306798,4.088,0,0.147058824,273,0
17388971,CC(C)CCOC(=O)C,Inactive,0,Inactive,,0,18.178898,144.5723458,2,0,7,26.3,130.0993797,2.099,0,0.260869565,76,0
17388972,c1ccc2c(c1)c(c[nH]2)CO,Inactive,0,Inactive,,9,10.498863,126.948555,1,2,2,36.02,147.0684139,1.748,0,0.05,105,0
17388974,c1cnc[nH]1,Inactive,0,Inactive,,5,6.352828,53.90855689,1,1,0,28.68,68.03744813,-0.038,0,0,20,0
17388975,C[C@@H]1CC[C@H](C2=C(C[C@H]([C@H]12)O)C)/C=C(\C)/C(=O)O,Inactive,0,Inactive,,0,25.008554,261.7446147,3,2,7,57.53,250.1568946,1.81,0,0.25,236,0
17388976,[O-]S(=O)(=O)[O-],Inactive,0,Inactive,,0,11.857656,118.9132808,4,4,4,184.38,164.010307,-2.808,0,0,12,0
17388977,CC(C)(C(=O)Nc1cc(c(cc1)[N+](=O)[O-])C(F)(F)F)O,Inactive,0,Inactive,,6,18.508277,237.7306412,3,2,11,92.47,292.0670915,1.692,0,0.129032258,280,0
17388978,CN1CCc2cc3c(cc2C1C4c5c(c(c(cc5)OC)OC)C(=O)O4)OCO3,Active,61,Inhibitor,15.8489,12,35.475347,333.4727518,3,0,6,66.46,383.1368874,2.58,0,0.163265306,580,0
17388979,CCCCCC/C(=C\c1ccccc1)/C=O,Inconclusive,10,Inhibitor,0.0501,6,22.82214,240.3477026,1,0,8,17.07,216.1514153,4.911,0,0.166666667,267,0
17388981,C(C(F)(F)F)(Cl)Br,Inactive,0,Inactive,,0,6.412207,95.84579125,0,0,6,0,195.8902245,3.156,0,0.25,29,0
17388982,c1cc(ccc1C(=O)O)S(=O)(=O)N(Cl)Cl,Inactive,0,Inactive,,6,15.720035,190.9148842,5,1,6,83.06,268.931634,1.95,0,0,181,0
17388983,C/C=C/1\C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C,Active,40,Inhibitor,35.4813,0,32.525796,329.3809196,2,0,3,34.14,312.2089301,4.086,0,0.294117647,414,0
17388984,C/C=C\1/C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C,Inconclusive,21,Inhibitor,17.7828,0,32.525796,329.3809196,2,0,3,34.14,312.2089301,4.086,0,0.294117647,414,0
17388985,C(=O)C=O,Inactive,0,Inactive,,0,4.102414,55.45596395,2,0,1,34.14,58.0054793,-0.526,0,0,14,0
17388986,CC(=C)C(=O)OCC1CO1,Inactive,0,Inactive,,0,15.72207,138.3696551,3,0,5,38.83,142.0629942,0.351,0,0.2,97,0
17388987,C(C(CO)O)O,Inactive,0,Inactive,,0,8.745656,86.81509268,3,3,5,60.69,92.04734412,-1.88,0,0.214285714,29,0
17388988,C(CC=O)CC=O,Inactive,0,Inactive,,0,10.661656,107.3439178,2,0,4,34.14,100.0524295,0.476,0,0.2,54,0
17388990,CC(=CCC/C(=C/COC(=O)C)/C)C,Inactive,0,Inactive,,0,24.73814,225.7793515,2,0,10,26.3,196.1463299,3.264,0,0.205882353,199,0
17388992,CC(=O)OCc1ccco1,Inactive,0,Inactive,,5,13.535656,124.8331964,2,0,4,39.44,140.0473441,0.648,0,0.111111111,97,0
17388993,C(=C/C(=O)Cl)\C(=O)Cl,Inactive,0,Inactive,,0,4.942414,117.83361,2,0,4,34.14,151.9431847,0.9,0,0,56,0
17388994,C(=C/C#N)\C#N,Inactive,0,Inactive,,0,3.506414,86.55162412,2,0,0,47.58,78.02179806,-0.2,0,0,38,0
17388995,c1ccc(cc1)NC=O,Inactive,0,Inactive,,6,9.270449,115.6130445,2,1,1,29.1,121.0527638,1.04,0,0,81,0
17388996,C(=O)N,Inactive,0,Inactive,,0,3.577621,43.00297153,2,1,0,43.09,45.02146372,-1.044,0,0,6,0
17388997,CC(C)C(=O)Nc1cc(c(cc1)[N+](=O)[O-])C(F)(F)F,Inactive,0,Inactive,,6,18.508277,228.9404144,2,1,10,72.24,276.0721769,2.639,0,0.133333333,263,0
17388998,C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@]4(C)O)C)O)F,Inactive,0,Inactive,,0,33.864003,332.215638,3,2,6,57.53,336.210073,1.998,0,0.320754717,392,0
17388999,OS(=O)(=O)F,Inactive,0,Inactive,,0,8.772207,59.50372171,3,1,2,62.75,99.96304311,-0.99,0,0,12,0
17389000,c1ccc(cc1)F,Inactive,0,Inactive,,6,6.669035,87.2340905,0,0,1,0,96.03752838,2.183,0,0,45,0
17389001,c1ccc-2c(c1)-c3cccc4c3c2ccc4,Inconclusive,10,Inhibitor,12.5893,16,10.93207,171.1747083,0,0,0,0,202.0782503,5.146,0,0,187,0
17389004,C/C=C/1\CC2CC1C=C2,Inactive,0,Inactive,,0,13.118484,134.2344855,0,0,1,0,120.0939004,3.222,0,0.238095238,75,0
17389005,CCCCOCCO,Inactive,0,Inactive,,0,17.220898,129.9128199,2,1,7,29.46,118.0993797,0.661,0,0.272727273,74,0
17389006,CCOCCOCC,Inactive,0,Inactive,,0,19.136898,129.9128199,2,0,7,18.46,118.0993797,0.676,0,0.272727273,74,0
17389007,CCOC(=O)C(C)C(=O)C,Inactive,0,Inactive,,0,16.950484,150.7261138,3,0,7,43.37,144.0786442,0.924,0,0.227272727,81,0
17389008,CCC(=O)C=C,Inactive,0,Inactive,,0,9.703656,98.55369113,1,0,3,17.07,84.05751488,0.727,0,0.142857143,29,0
17389009,CCOS(=O)(=O)C,Inactive,0,Inactive,,0,17.137656,105.3241167,3,0,4,51.75,124.0194151,-0.446,0,0.2,38,0
17389010,CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC,Inconclusive,10,Inhibitor,28.1838,0,40.043038,361.5107698,2,0,17,26.3,306.2558803,8.282,0,0.232142857,635,0
17389011,CCOC(=O)C(=C)C#N,Inactive,0,Inactive,,0,11.186449,130.3637453,3,0,4,50.09,125.0476785,0.597,0,0.125,70,0
17389012,CCOC(=O)c1ccccc1N,Inactive,0,Inactive,,6,14.239277,158.9952404,3,1,5,52.32,165.0789786,1.993,0,0.086956522,127,0
17389013,CCOC(=O)C=C,Inactive,0,Inactive,,0,11.619656,107.3439178,2,0,4,26.3,100.0524295,0.956,0,0.133333333,45,0
17389014,CCOCC(=O)O,Inactive,0,Inactive,,0,11.619656,101.4746186,3,1,5,46.53,104.0473441,-0.175,0,0.2,47,0
17389015,CC[n+]1c2cc(ccc2c3ccc(cc3c1-c4ccccc4)N)N,Inactive,0,Inactive,,20,22.52414,313.2120723,2,2,5,55.92,393.0840597,6.53,0,0.044444444,378,0
17389016,CCC(=C)C(=O)c1c(c(c(cc1)OCC(=O)O)Cl)Cl,Inactive,0,Inactive,,6,17.790484,259.9120903,3,1,10,63.6,302.0112642,3.337,0,0.096774194,303,0
17389017,C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)Cc4ccccc4)NC(=O)[C@H]5CN([C@@H]6Cc7c[nH]c8cccc(c78)C6=C5)C,Active,61,Inhibitor,12.5893,30,108.964525,1159.302952,24,9,21,354.31,1311.536251,1.957,-1,0.175438596,1319,0
17389018,CCCN(CCC)C(=O)SCC,Inactive,0,Inactive,,0,25.988933,199.8798726,2,0,9,45.61,189.1187352,2.288,0,0.258064516,116,0
17389019,Cc1cc(c2c(c1)C(=O)c3cc(cc(c3C2=O)O)O)O,Inconclusive,10,Inhibitor,39.8107,12,12.84807,231.9863159,2,3,4,94.83,270.0528234,2.327,0,0.033333333,276,0
17389020,c1cc(ccc1COC(Cn2ccnc2)c3c(cc(cc3)Cl)Cl)Cl,Active,84,Inhibitor,7.0795,17,23.903312,348.727527,2,1,11,90.42,443.020639,5.323,0,0.068181818,483,0
17389021,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/c3cc(c(cc3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCc5cc(c(cc5)O)O)O)O)O)O,Inactive,0,Inactive,,12,64.657522,685.0464915,16,12,27,324.44,786.2582439,-0.844,0,0.198019802,1721,0
17389022,CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1,Active,83,Inhibitor,5.0119,6,48.28428,405.5293503,0,0,18,9.23,413.229327,8.351,0,0.246153846,697,0
17389023,CC1(C2CCC1(C(=O)C2)C)C,Inactive,0,Inactive,,0,18.449312,162.9571556,1,0,3,17.07,152.1201151,2.127,0,0.333333333,73,0
17389024,C=Cc1ccccc1C=C,Inactive,0,Inactive,,6,10.93207,145.0775528,0,0,2,0,130.0782503,3.896,0,0,80,0
17389025,CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC,Inactive,0,Inactive,,6,60.40835,526.1581521,4,0,26,52.6,474.3709101,12.56,0,0.261904762,1308,0
17389026,CC(C)(C)OOC(C)(C)C,Inactive,0,Inactive,,0,21.593726,164.5047891,2,0,9,18.46,146.1306798,2.746,0,0.285714286,74,0
17389028,CCC(O)OC(CC)O,Inactive,0,Inactive,,0,17.220898,138.7030466,3,2,8,49.69,134.0942943,0.512,0,0.260869565,72,0
17389029,CCC(O)OC(CC)O,Inactive,0,Inactive,,0,17.220898,138.7030466,3,2,8,49.69,134.0942943,0.512,0,0.260869565,72,0
17389030,c1ccc(cc1)NC(=O)Nc2ccccc2,Inactive,0,Inactive,,12,15.396484,199.2198776,3,2,2,41.13,212.094963,2.482,0,0,263,0
17389031,CCCCCOC(=O)c1ccccc1C(=O)OCCCCC,Inconclusive,20,Inhibitor,39.8107,6,34.171382,318.6063366,4,0,14,52.6,306.1831093,5.732,0,0.208333333,468,0
17389032,CCCOC(=O)c1ccccc1C(=O)OCCC,Inactive,0,Inactive,,6,25.425726,249.4223981,4,0,10,52.6,250.1205091,3.456,0,0.166666667,284,0
17389034,COC(=O)CCC(=O)OC,Inactive,0,Inactive,,0,16.68007,142.2203559,4,0,7,52.6,146.0579088,-0.068,0,0.2,96,0
17389035,Cc1c(c2ccccc2cc1)C,Inconclusive,10,Inhibitor,79.4328,10,13.118484,156.4130633,0,0,2,0,156.0939004,4.162,0,0.083333333,117,0
17389036,CC(C)N(C)C,Inactive,0,Inactive,,0,16.191691,106.033142,1,0,5,3.24,87.10479942,0.946,0,0.263157895,24,0
17389037,CSSC,Inactive,0,Inactive,,0,8.839242,80.16647607,0,0,3,50.6,93.99109219,1.566,0,0.2,14,0
17389039,COC(=O)CCCC(=O)OC,Inactive,0,Inactive,,0,18.866484,159.5163405,4,0,8,52.6,160.0735589,0.29,0,0.217391304,122,0
17389040,COC(=O)CCCCC(=O)OC,Inactive,0,Inactive,,0,21.052898,176.8123251,4,0,9,52.6,174.0892089,0.648,0,0.230769231,152,0
17389041,CN(C)CCOC(c1ccccc1)c2ccccc2,Active,40,Inhibitor,28.1838,21,42.781796,420.2916755,3,1,11,85.15,469.1880674,5.467,0,0.114754098,285,0
17389042,CC(C)N=C=NC(C)C,Inconclusive,10,Inhibitor,35.4813,0,17.944898,146.3489541,2,0,6,24.72,126.1156984,3.025,0,0.260869565,76,0
17389044,COC1=CC(=O)OC(C1)CCc2cc3c(cc2)OCO3,Inactive,0,Inactive,,6,26.113312,250.795692,3,0,5,53.99,276.0997736,2.125,0,0.166666667,384,0
17389045,COC1=CC(=O)OC(C1)CCc2ccccc2,Inactive,0,Inactive,,6,22.281312,228.2757127,3,0,5,35.53,232.1099444,2.636,0,0.151515152,280,0
17389046,C1C(O1)COc2cc(ccc2)OCC3CO3,Inactive,0,Inactive,,6,22.968898,195.3904288,2,0,6,43.52,222.0892089,1.126,0,0.2,280,0
17389047,C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]%10[C@@H]([C@H]([C@@H]([C@H](O%10)CO)O)O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O)O)O)O)O)O)O)C)C)O)C)OC1,Active,81,Inhibitor,25.1189,0,123.567044,1096.127126,29,17,35,454.67,1228.572427,-3.047,0,0.316384181,4644,0
17389048,CCCCOCCOCCOCCCC,Inactive,0,Inactive,,0,34.171382,242.4789543,3,0,14,27.69,218.1881947,2.34,0,0.292682927,294,0
17389049,C=CC(=O)OCCOCCOC(=O)C=C,Inactive,0,Inactive,,0,22.968898,214.9216037,5,0,10,61.83,214.0841235,0.666,0,0.137931034,258,0
17389050,CCOC(=O)c1ccccc1C(=O)OCC,Inactive,0,Inactive,,6,21.052898,214.8304288,4,0,8,52.6,222.0892089,2.74,0,0.133333333,210,0
17389051,CCOP(=O)(CC)OCC,Inactive,0,Inactive,,0,28.668105,158.5303,3,0,8,45.34,166.075881,0.99,0,0.24,77,0
17389052,CCOC(=O)OCC,Inactive,0,Inactive,,0,15.72207,118.7706032,3,0,6,35.53,118.0629942,1.258,0,0.222222222,61,0
17389053,Cc1cn(c(=O)[nH]c1=O)[C@H]2C=C[C@H](O2)CO,Inactive,0,Inactive,,6,19.590484,203.41198,2,2,4,84.32,224.0797069,0.023,0,0.142857143,227,0
17389054,C1C=CC2C1C3CC2C=C3,Inactive,0,Inactive,,0,13.118484,139.1740115,0,0,0,0,132.0939004,3.722,0,0.272727273,84,0
17389057,CC(C)(c1ccccc1)OOC(C)(C)c2ccccc2,Active,61,Inhibitor,15.8489,12,25.966554,275.1329658,2,0,9,18.46,270.1619799,4.838,0,0.142857143,356,0
17389058,COP(=O)(OC)OC=C(Cl)Cl,Inactive,0,Inactive,,0,22.678449,160.5142343,4,0,8,54.57,219.9459007,1.207,0,0.111111111,94,0
17389059,C(#N)C(Br)Br,Inactive,0,Inactive,,0,4.333207,87.43950871,1,0,2,23.79,196.8475732,1.358,0,0.166666667,19,0
17389060,C(C(=O)O)(Br)Br,Inactive,0,Inactive,,0,5.724414,96.65966061,2,1,4,37.3,215.8421535,1.247,0,0.125,24,0
17389061,c1ccc(cc1)COP(=O)(O)OCc2ccccc2,Inactive,0,Inactive,,12,28.668105,243.3567341,4,1,7,65.57,278.0707956,2.211,0,0.058823529,368,0
17389062,c1ccc(cc1)C(=O)O[C@H]([C@H](C(=O)O)OC(=O)c2ccccc2)C(=O)O,Inactive,0,Inactive,,12,22.968898,317.3284912,8,2,11,127.2,358.0688674,2.676,0,0.05,528,0
17389063,c1ccc2c(c1)Oc3ccccc3S2,Active,60,Inhibitor,28.1838,12,12.941656,168.7193967,0,0,0,34.53,200.0295859,3.676,0,0,180,0
17389064,c1ccc(cc1)NN=Nc2ccccc2,Active,40,Inhibitor,39.8107,12,12.685277,184.1304265,3,1,3,36.75,197.0952974,3.331,0,0,252,0
17389066,COCCOC(=O)c1ccccc1C(=O)OCCOC,Inactive,0,Inactive,,6,29.257726,267.0028515,6,0,12,71.06,282.1103383,1.514,0,0.157894737,370,0
17389067,COc1cc(=O)oc(c1)/C=C/c2ccccc2,Inactive,0,Inactive,,12,17.908484,223.0027953,0,0,4,39.44,228.0786442,3.215,0,0.034482759,280,0
17389069,C[C@@H]1CC2([C@@H]3[C@@](O3)(CO2)C)O[C@@H]4[C@H]1[C@]5(CC[C@@]67C[C@@]68CCC(C([C@@H]8CC[C@H]7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C,Inactive,0,Inactive,,0,68.613178,573.0296059,8,3,11,110.14,602.3818687,6.725,0,0.360824742,1429,0
17389070,C1CCC2CCCCC2C1,Inactive,0,Inactive,,0,19.677726,156.8033876,0,0,0,0,138.1408506,5.228,0,0.357142857,90,0
17389071,C[C@@]12CC[C@@H](C1(C)C)CC2=O,Inactive,0,Inactive,,0,18.449312,162.9571556,1,0,3,17.07,152.1201151,2.127,0,0.333333333,73,0
17389072,CN1CN(C(=S)SC1)C,Inactive,0,Inactive,,0,18.31207,139.055033,2,0,2,63.87,162.0285403,0.779,0,0.210526316,67,0
17389074,Cc1cn(c(=O)[nH]c1=O)[C@H]2C=C[C@H](O2)CO,Inactive,0,Inactive,,6,19.590484,203.41198,2,2,4,84.32,224.0797069,0.023,0,0.142857143,227,0
17389075,c1c2c(c(c(c1Br)O)Br)Oc3c(c(c(cc3C24c5c(c(c(c(c5Cl)Cl)Cl)Cl)C(=O)O4)Br)O)Br,Active,85,Inhibitor,3.9811,18,16.002828,415.5591512,2,2,10,75.99,779.5546323,9.515,0,0.027027027,560,0
17389076,c1ccc2c(c1)ccc(n2)C3C(=O)c4ccccc4C3=O,Inactive,0,Inactive,,16,15.261277,239.9709738,3,0,1,47.03,273.0789786,2.916,0,0.03125,370,0
17389077,C1C[C@]([C@H]([C@@H]([C@@H]1OC(=O)/C=C/c2cc(c(cc2)O)O)O)O)(C(=O)O)OC(=O)/C=C/c3cc(c(cc3)O)O,Inactive,0,Inactive,,12,32.942968,458.5683729,8,7,16,211.28,516.1267762,2.445,0,0.098360656,1213,0
17389078,C1CNP(=O)(OC1)N(CCCl)CCCl,Inactive,0,Inactive,,0,30.502519,224.4419405,5,2,7,51.38,278.0353844,0.368,0,0.21875,149,0
17389079,C1CCC(C1)O,Inactive,0,Inactive,,0,10.93207,91.47014983,1,1,1,20.23,86.07316494,0.76,0,0.3125,29,0
17389080,C1CCCC1,Inactive,0,Inactive,,0,10.93207,82.67992313,0,0,0,0,70.07825032,2.845,0,0.333333333,20,0
17389081,C1CCC(CC1)N=C=O,Inactive,0,Inactive,,0,14.303277,131.7859619,2,0,1,29.43,125.084064,3.448,0,0.3,81,0
17389082,C[C@H]1C[C@@H](C(=O)[C@@H](C1)[C@@H](CC2CC(=O)NC(=O)C2)O)C,Inactive,0,Inactive,,0,28.677761,281.5316016,5,2,6,83.47,281.1627082,0.758,0,0.279069767,306,0
17389083,C[C@H]1C[C@@H](C(=O)[C@@H](C1)[C@@H](CC2CC(=O)NC(=O)C2)O)C,Inactive,0,Inactive,,0,28.677761,281.5316016,5,2,6,83.47,281.1627082,0.758,0,0.279069767,306,0
17389084,C1CCC2C(C1)O2,Inactive,0,Inactive,,0,12.84807,96.40967575,1,0,0,12.53,98.07316494,1.106,0,0.352941176,48,0
17389085,C1CCC(CC1)(C#N)O,Inactive,0,Inactive,,0,12.685277,131.7859619,2,1,1,44.02,125.084064,0.575,0,0.3,67,0
17389086,c1(nc(nc(n1)Cl)Cl)Cl,Inactive,0,Inactive,,6,5.22,107.9020617,3,0,3,38.67,182.91578,1.032,0,0,63,0
17389087,COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O,Active,87,Inhibitor,3.1623,12,27.61214,351.6359916,2,2,12,93.06,368.1259884,2.953,0,0.063829787,704,0
17389088,CC(C)(c1ccccc1)OO,Inactive,0,Inactive,,6,13.118484,150.6349389,2,1,5,29.46,152.0837296,1.897,0,0.130434783,99,0
17389090,CN(C)c1ccc(cc1)C2(c3c(cc(cc3)N(C)C)C(=O)O2)c4ccc(cc4)N(C)C,Inconclusive,10,Inhibitor,0.2512,18,40.517003,400.3323712,5,0,11,36.02,415.2259772,5.815,0,0.116666667,607,0
17389091,C/C=C/C=O,Inactive,0,Inactive,,0,7.517242,81.2577065,1,0,2,17.07,70.04186481,0.817,0,0.090909091,24,0
17389093,Cc1ccc(cc1)O,Inactive,0,Inactive,,6,8.745656,107.252743,0,1,2,20.23,108.0575149,2.053,0,0.0625,58,0
17389094,COc1ccccc1O,Inactive,0,Inactive,,6,10.661656,116.0429697,0,1,3,29.46,124.0524295,1.263,0,0.058823529,67,0
17389095,CC(=O)N[C@H]1CCc2cc(c(c(c2-c3ccc(c(=O)cc13)OC)OC)OC)OC,Inactive,0,Inactive,,13,37.570175,383.7451952,2,1,10,83.09,399.1681875,2.956,0,0.148148148,505,0
17389096,CC(=O)N[C@H]1CCc2cc(c(c(c2-c3ccc(c(=O)cc13)OC)OC)OC)OC,Inactive,0,Inactive,,13,37.570175,383.7451952,2,1,10,83.09,399.1681875,2.956,0,0.148148148,505,0
17389098,CC(=CCC/C(=C/C=O)/C)C,Inactive,0,Inactive,,0,18.449312,182.3971556,1,0,7,17.07,152.1201151,2.701,0,0.185185185,122,0
17389099,c1ccc(cc1)/C=C\c2ccccc2,Inconclusive,20,Inhibitor,22.3872,12,13.118484,185.7321152,0,0,2,0,180.0939004,4.656,0,0,212,0
17389101,C(=C\Cl)\Cl,Inactive,0,Inactive,,0,3.026414,70.93410479,0,0,2,0,95.95335542,2.258,0,0,14,0
17389102,C(=CCl)Cl,Inactive,0,Inactive,,0,3.026414,70.93410479,0,0,2,0,95.95335542,2.258,0,0,14,0
17389103,c1ccc(cc1)/C=C/C=O,Inactive,0,Inactive,,6,9.703656,136.5717948,1,0,2,17.07,132.0575149,1.99,0,0,107,0
17389104,c1ccc(cc1)/C=C/C=O,Inactive,0,Inactive,,6,9.703656,136.5717948,1,0,2,17.07,132.0575149,1.99,0,0,107,0
17389105,C[C@@H]1CC2(C3C(O3)(C(O2)O)C)OC4C1[C@]5(CC[C@@]67C[C@@]68CCC(C([C@@H]8CC=C7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C,Inactive,0,Inactive,,0,66.426764,579.1833739,9,4,12,130.37,616.3611332,4.727,0,0.34375,1466,0
17389106,c1cc(c(cc1/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/c2cc(c(cc2)O)O)C(=O)O)O)O,Inactive,0,Inactive,,12,27.341726,416.4004191,8,6,17,208.12,474.079826,2.186,0,0.038461538,994,0
17389107,Cc1cc(c2c(c1)C(=O)c3c(C2=O)c(ccc3)O)O,Inactive,0,Inactive,,12,12.84807,223.1960892,2,2,3,74.6,254.0579088,2.733,0,0.034482759,252,0
17389108,CCC(CC(C(C(C(C(C)Cl)Cl)Cl)Cl)Cl)Cl,Inconclusive,21,Inhibitor,11.2202,0,20.011312,272.7827116,0,0,15,0,345.9383166,5.606,0,0.3125,204,0
17389109,CCCC(CCCC(CCC(CCC(CCC(CCCC(CCC)Cl)Cl)Cl)Cl)Cl)Cl,Inactive,0,Inactive,,0,50.621108,514.9264963,0,0,29,0,542.1574175,11.04,0,0.324324324,996,0
17389110,C[Si](C)(C)Cl,Inactive,0,Inactive,,0,23.898863,111.1643245,0,0,4,0,108.0162045,2.096,0,0.214285714,12,0
17389111,C1[C@H]([C@H](C(C[C@@]1(C(=O)O)O)OC(=O)/C=C/c2cc(c(cc2)O)O)O)O,Inconclusive,10,Inhibitor,31.6228,6,23.509726,312.9725834,7,6,11,164.75,354.0950822,-0.33,0,0.139534884,533,0
17389112,C1[C@H]([C@H](C(C[C@@]1(C(=O)O)O)OC(=O)/C=C/c2cc(c(cc2)O)O)O)O,Inactive,0,Inactive,,6,23.509726,312.9725834,7,6,11,164.75,354.0950822,-0.33,0,0.139534884,533,0
17389113,c1cc(ccc1N/C(=N/C(=NCCCCCCN=C(/N=C(/Nc2ccc(cc2)Cl)\N)N)N)/N)Cl,Inconclusive,20,Inhibitor,28.1838,12,37.59621,456.5803537,10,6,19,177.58,504.2031963,2.998,0,0.09375,1356,0
17389114,C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,Active,60,Inhibitor,35.4813,0,9.919242,263.4990123,0,0,8,0,405.7977716,4.355,0,0.333333333,192,0
17389115,CCCCCCCCCCCCCCCC[n+]1ccccc1,Inconclusive,21,Inhibitor,19.9526,6,43.521866,379.4431389,0,0,16,3.88,383.2187623,11.269,0,0.262295082,647,0
17389118,CC1=CCC(CC1OC(=O)C)C(=C)C,Inactive,0,Inactive,,0,22.551726,213.4228928,2,0,6,26.3,194.1306798,2.439,0,0.21875,152,0
17389119,CC1=CCC(CC1O)C(=C)C,Inactive,0,Inactive,,0,17.491312,172.6771556,1,1,4,20.23,152.1201151,1.699,0,0.222222222,99,0
17389120,CCCC(C)(COC(=O)N)COC(=O)NC(C)C,Inactive,0,Inactive,,0,31.984968,267.989784,6,2,13,90.65,260.1736072,2.105,0,0.238095238,261,0
17389121,C(Cl)(Cl)(Cl)Cl,Inactive,0,Inactive,,0,1.68,86.69671441,0,0,4,0,151.8754107,2.864,0,0.2,12,0
17389122,C(=S)=S,Inactive,0,Inactive,,0,2.28,57.59757404,0,0,0,64.18,75.944142,1.777,0,0,6,0
17389123,COC(=O)Nc1nc2ccccc2[nH]1,Inactive,0,Inactive,,9,15.352863,155.0958435,4,2,3,67.01,191.0694765,1.663,0,0.043478261,185,0
17389124,C1C=CCC2C1C(=O)N(C2=O)SC(Cl)(Cl)Cl,Active,81,Inhibitor,25.1189,0,16.181656,224.3174678,3,0,5,62.68,298.9341325,2.268,0,0.208333333,183,0
17389125,CCCCCCCC(=O)Cl,Inactive,0,Inactive,,0,17.776105,168.2891715,1,0,8,17.07,162.0811428,3.679,0,0.28,111,0
17389128,CCCC(=O)Cl,Inactive,0,Inactive,,0,9.030449,99.10523297,1,0,4,17.07,106.0185425,1.403,0,0.230769231,31,0
17389129,CCCC(=O)OC(=O)CCC,Inactive,0,Inactive,,0,19.136898,168.0220984,3,0,8,43.37,158.0942943,2.335,0,0.24,118,0
17389130,CCCOCC(C)OCC(C)O,Inactive,0,Inactive,,0,25.69614,190.5910004,3,1,11,38.69,176.1412445,0.822,0,0.28125,150,0
17389131,CCCCOC(=O)c1ccccc1N,Inactive,0,Inactive,,6,18.612105,193.5872097,3,1,7,52.32,193.1102787,2.92,0,0.137931034,193,0
17389132,CCC/C=N/O,Inactive,0,Inactive,,0,9.838863,94.89092541,0,1,4,32.59,87.06841391,1.399,0,0.2,38,0
17389133,C(=O)(C(Cl)(Cl)Br)O,Inactive,0,Inactive,,0,4.181207,107.7981772,2,1,5,37.3,205.8536967,1.368,0,0.125,29,0
17389134,C(C(=O)O)(Cl)Br,Inactive,0,Inactive,,0,4.854414,92.5871094,2,1,4,37.3,171.8926691,0.909,0,0.125,24,0
17389135,c1ccc(cc1)Br,Inactive,0,Inactive,,6,6.756035,100.4501506,0,0,1,0,155.9574623,2.82,0,0,45,0
17389136,B(F)(F)F,Inactive,0,Inactive,,0,7.959828,97.3307354,2,2,3,0,104.0256444,0.602,0,0,9,0
17389137,CC(=CCCC(=C)C=C)C,Inactive,0,Inactive,,0,17.491312,173.6069289,0,0,6,0,136.1252005,4.17,0,0.153846154,98,0
17389139,C\C(=C/C=C/C(=C/C=C/C(=O)OC)/C)\C=C/C=C(\C)/C=C\C=C(\C)/C=C\C(=O)O,Inactive,0,Inactive,,0,36.62821,447.1159354,4,1,17,63.6,394.2144094,6.603,0,0.084745763,934,0
17389140,C(=O)(N)NC(=O)N,Inactive,0,Inactive,,0,6.722035,88.44624458,5,3,0,98.21,103.0381764,-1.596,0,0,38,0
17389141,CC(C)(c1ccc(cc1)OCC2CO2)c3ccc(cc3)OCC4CO4,Active,60,Inhibitor,28.1838,12,33.900968,319.8884556,2,0,10,43.52,340.1674592,4.438,0,0.183673469,670,0
17389142,CC(C)(c1ccc(cc1)O)c2ccc(cc2)O,Inactive,0,Inactive,,12,17.491312,223.2450119,0,2,6,40.46,228.1150298,4.522,0,0.090909091,262,0
17389144,C(CCl)OCOCCCl,Inactive,0,Inactive,,0,15.60407,143.0389708,2,0,8,18.46,172.0057849,1.497,0,0.263157895,96,0
17389145,CC(CCl)OC(C)CCl,Inactive,0,Inactive,,0,15.874484,151.5447287,1,0,8,9.23,170.0265204,2.47,0,0.285714286,72,0
17389146,c1cc(c(cc1O)O)C(=O)O,Inactive,0,Inactive,,6,7.517242,130.9869644,2,3,4,77.76,154.0266087,1.254,0,0,95,0
17389147,c1ccc(cc1)/C=C/[N+](=O)[O-],Inactive,0,Inactive,,6,8.908449,139.0627971,0,0,3,43.14,149.0476785,2.187,0,0,120,0
17389148,CC(CCC=C(C)C)CCO,Inactive,0,Inactive,,0,21.86414,187.670073,1,1,9,20.23,156.1514153,3.286,0,0.258064516,122,0
17389149,COc1c(c2c[n+]3c(cc2cc1)-c4cc5c(cc4CC3)OCO5)OC,Inactive,0,Inactive,,16,29.321726,308.8273816,0,0,4,40.8,371.0924357,5.213,0,0.113636364,518,0
17389150,C[N+](C)(C)Cc1ccccc1,Inactive,0,Inactive,,6,20.131312,185.1147568,0,0,5,0,185.0971272,2.094,0,0.142857143,103,0
17389151,CC(=O)CCc1ccccc1,Inactive,0,Inactive,,6,14.076484,156.5042382,1,0,4,17.07,148.088815,1.883,0,0.130434783,120,0
17389152,c1ccc(cc1)CSCc2ccccc2,Inconclusive,10,Inhibitor,31.6228,12,17.584898,206.8775979,0,0,4,25.3,214.0816214,4.201,0,0.068965517,252,0
17389153,c1ccc(cc1)COC(=O)c2ccccc2O,Active,40,Inhibitor,39.8107,12,15.992484,212.1027953,2,1,5,46.53,228.0786442,3.691,0,0.034482759,282,0
17389154,c1ccc(cc1)CC(=O)OCc2ccccc2,Inactive,0,Inactive,,12,18.178898,220.6085532,2,0,5,26.3,226.0993797,3.48,0,0.064516129,309,0
17389155,c1ccc(cc1)COC(=O)Cl,Inactive,0,Inactive,,6,10.946449,145.9135634,2,0,4,26.3,170.0134571,2.347,0,0.055555556,120,0
17389156,c1ccc(cc1)C(F)(F)F,Inactive,0,Inactive,,6,9.075035,116.6651928,0,0,4,0,146.0343348,2.947,0,0.066666667,78,0
17389157,c1ccc(cc1)C(Cl)(Cl)Cl,Inactive,0,Inactive,,6,6.726035,144.0957196,0,0,4,0,193.9456832,3.358,0,0.066666667,78,0
17389158,c1ccc2c(c1)ncs2,Inactive,0,Inactive,,9,9.066035,102.0753831,1,0,0,41.13,135.0142702,1.939,0,0,70,0
17389159,CC(=O)OC(c1ccccc1)C(=O)c2ccccc2,Inactive,0,Inactive,,12,19.136898,244.0583058,3,0,6,43.37,254.0942943,3.177,0,0.060606061,277,0
17389160,c1ccc2cc3-c4cccc5c4c(ccc5)-c3cc2c1,Inactive,0,Inactive,,20,13.118484,211.8292707,0,0,0,0,252.0939004,6.412,0,0,313,0
17389161,c1ccc2c(c1)ccc3c2cccn3,Inactive,0,Inactive,,14,11.158863,156.176432,1,0,0,12.89,179.0734993,3.391,0,0,170,0
17389162,c1ccc2c(c1)c3cccc4c3c5c(cccc25)cc4,Inactive,0,Inactive,,20,13.118484,211.8292707,0,0,0,0,252.0939004,6.412,0,0,286,0
17389163,c1ccc2c3c4c(ccc3)-c5ccccc5-c4cc2c1,Inactive,0,Inactive,,20,13.118484,211.8292707,0,0,0,0,252.0939004,6.412,0,0,303,0
17389164,c1ccc2c(c1)[nH]cn2,Inactive,0,Inactive,,9,8.539242,94.56311929,1,1,0,28.68,118.0530982,1.317,0,0,70,0
17389165,CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCC[N+](C)(C)Cc2ccccc2,Active,85,Inhibitor,2.5119,12,52.386694,465.5611141,1,0,19,18.46,447.2904073,7.7,0,0.205479452,926,0
17389166,c1ccc(cc1)S(=O)(=O)Cl,Inactive,0,Inactive,,6,11.522035,132.4670769,2,0,2,42.52,175.9698781,1.527,0,0,78,0
17389167,c1ccc(cc1)S(=O)(=O)O,Inactive,0,Inactive,,6,13.035242,126.0462358,3,1,2,62.75,158.0037651,0.616,0,0,78,0
17389168,c1ccccc1,Inactive,0,Inactive,,6,6.559242,81.16653165,0,0,0,0,78.04695019,2.022,0,0,36,0
17389169,CCCCNC(=O)n1c2ccccc2nc1NC(=O)OC,Inactive,0,Inactive,,9,28.129726,258.7262948,6,2,7,85.25,290.1378904,2.024,0,0.128205128,360,0
17389170,c1ccc(cc1)N=Nc2c(cc(cc2)N)N,Inconclusive,10,Inhibitor,50.1187,12,14.631691,218.8947132,4,2,4,76.76,248.0828741,3.018,0,0,261,0
17389171,c1ccc(cc1)N=[N+](c2ccccc2)[O-],Inconclusive,10,Inhibitor,50.1187,12,12.55007,181.923893,1,0,3,38.43,198.0793129,2.843,0,0,223,0
17389172,C(=O)(N)/N=N/C(=O)N,Inactive,0,Inactive,,0,6.288828,96.80654608,6,2,0,110.9,116.0334254,-2.564,0,0,56,0
17389173,CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O,Inactive,0,Inactive,,0,95.124904,753.5742805,14,5,26,180.08,748.5085257,1.888,0,0.298387097,1229,0
17389174,C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CCC(C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C,Inconclusive,10,Inhibitor,31.6228,0,93.280111,815.8813406,16,9,22,240.69,867.4980206,2.664,0,0.320895522,2370,0
17389175,C1c2c(c(ccc2)O)C(=O)c3c1cccc3O,Inactive,0,Inactive,,12,11.89007,199.7463366,1,2,2,57.53,226.0629942,2.708,0,0.037037037,215,0
17389176,C\C(=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C(=O)O)\C=C\C=C(/C)\C=C\C(=O)O,Inactive,0,Inactive,,0,32.525796,429.8199508,4,2,16,74.6,380.1987594,6.282,0,0.071428571,868,0
17389178,[O-]Cl(=O)(=O)=O,Inactive,0,Inactive,,0,7.244828,78.48165218,4,1,1,74.27,116.9828853,-0.685,0,0,12,0
17389179,[N+](=O)([O-])[O-],Inactive,0,Inactive,,0,2.626828,62.84065922,0,1,2,66.2,80.02219199,-0.019,0,0,9,0
17389180,CN(C)CCC=C1c2ccccc2CCc3ccccc31,Active,82,Inhibitor,15.8489,12,28.636968,311.9158509,1,0,5,3.24,313.1597274,5.438,0,0.130434783,331,0
17389181,c1(c(nc(c(n1)Cl)N)N)C(=O)N=C(N)N,Inactive,0,Inactive,,6,12.956863,200.6397567,8,4,6,159.29,265.0245633,0.039,0,0,179,0
17389182,C[C@@H]1[C@H]2C[C@]2(CC1=O)C(C)C,Inactive,0,Inactive,,0,18.449312,162.9571556,1,0,4,17.07,152.1201151,2.434,0,0.333333333,91,0
17389183,CC1=CCC2CC1C2(C)C,Inactive,0,Inactive,,0,17.491312,154.1669289,0,0,3,0,136.1252005,4.177,0,0.307692308,74,0
17389184,c1ccc2c(c1)cccc2N=C=S,Inactive,0,Inactive,,10,10.112449,163.3499455,1,0,1,44.45,185.0299202,4.725,0,0,148,0
17389185,CC(=C)c1ccccc1,Inactive,0,Inactive,,6,10.93207,130.4180268,0,0,2,0,118.0782503,3.351,0,0.052631579,69,0
17389186,C/C(=C/c1ccccc1)/C=O,Inactive,0,Inactive,,6,11.89007,153.8677795,1,0,3,17.07,146.0731649,2.171,0,0.047619048,118,0
17389187,C(CC(=O)O)C(=O)C(=O)O,Inactive,0,Inactive,,0,9.433242,131.0781392,5,2,6,91.67,146.0215233,-1.056,0,0.125,85,0
17389188,c1ccc(cc1)C(C#N)O,Inactive,0,Inactive,,6,8.312449,130.2725704,2,1,2,44.02,133.0527638,0.569,0,0.058823529,90,0
17389189,C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@H](O2)[C@@H]([C@H]7O)O)CO)CO)CO)CO)CO)O)O)O,Inactive,0,Inactive,,0,88.58442,808.4234953,30,18,24,474.9,972.3169405,-11.796,0,0.285714286,2370,0
17389190,c1ccc(cc1)CBr,Inactive,0,Inactive,,6,8.942449,117.7461353,0,0,2,0,169.9731123,2.823,0,0.066666667,60,0
17389191,c1ccc(cc1)C(Cl)Cl,Inactive,0,Inactive,,6,7.399242,128.8846518,0,0,3,0,159.9846556,2.899,0,0.066666667,69,0
17389192,C=CCNC(=S)N,Inactive,0,Inactive,,0,9.885656,112.9700243,2,2,4,70.14,116.0408193,0.277,0,0.066666667,47,0
17389193,CCCCCCCCC(=O)OCC=C,Inconclusive,10,Inhibitor,79.4328,0,26.924554,228.4158102,2,0,11,26.3,198.1619799,4.523,0,0.25,233,0
17389194,C=CCBr,Inactive,0,Inactive,,0,6.756035,77.09157286,0,0,2,0,119.9574623,1.728,0,0.111111111,14,0
17389195,C=CCOC(=O)c1ccccc1N,Inactive,0,Inactive,,6,14.239277,173.6547664,3,1,5,52.32,177.0789786,2.185,0,0.041666667,157,0
17389196,CC(=O)OCC=C,Inactive,0,Inactive,,0,11.619656,107.3439178,2,0,4,26.3,100.0524295,0.856,0,0.133333333,47,0
17389197,c1cc(ccc1N=Nc2cc(c(cc2)O)C(=O)O)[N+](=O)[O-],Inactive,0,Inactive,,12,13.372863,240.1046273,4,2,7,125.39,287.0542204,3.67,0,0,414,0
17389198,CC(C)(/C=N/OC(=O)NC)S(=O)C,Inactive,0,Inactive,,0,23.216898,191.2286583,3,1,8,86.97,206.0725133,-0.345,0,0.185185185,150,0
17389200,C[C@@H]1CC2([C@@H]3[C@@](O3)(C(O2)O)C)O[C@@H]4[C@H]1[C@]5(CC[C@@]67C[C@@]68CCC(C([C@@H]8CC[C@H]7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C,Inactive,0,Inactive,,0,68.613178,581.8198326,9,4,12,130.37,618.3767833,6.19,0,0.357142857,1466,0
17389201,C=CC(=O)N,Inactive,0,Inactive,,0,5.764035,74.95848209,2,1,1,43.09,71.03711378,-0.516,0,0,19,0
17389202,CC(=O)Oc1ccccc1C(=O)O,Inactive,0,Inactive,,6,12.577656,162.9424749,3,1,5,63.6,180.0422587,1.422,0,0.047619048,123,0
17389203,C[C@@H]1CC[C@H](C2=C(C[C@H]([C@H]12)OC(=O)C)C)/C=C(\C)/C(=O)O,Inactive,0,Inactive,,0,30.068968,302.4903519,4,1,9,63.6,292.1674592,2.55,0,0.244444444,323,0
17389204,CC(=O)CCC(=O)C,Inactive,0,Inactive,,0,12.84807,124.6399025,2,0,5,34.14,114.0680796,-0.18,0,0.222222222,56,0
17389205,CCc1cccc(c1N(COCC)C(=O)CCl)C,Inactive,0,Inactive,,6,27.13814,260.6862313,3,0,10,29.54,269.1182566,2.941,0,0.184210526,220,0
17389206,CC(=O)CC(=O)Nc1ccccc1,Inactive,0,Inactive,,6,14.601277,173.6547664,3,1,4,46.17,177.0789786,1.751,0,0.083333333,161,0
17389207,CC(=O)OC(=O)C,Inactive,0,Inactive,,0,10.391242,98.8381599,3,0,4,43.37,102.0316941,0.691,0,0.153846154,38,0
17389208,CCOC(C)OCC,Inactive,0,Inactive,,0,19.136898,129.9128199,2,0,7,18.46,118.0993797,1.273,0,0.272727273,61,0
17389210,CC1=CC(=O)CC(C1(/C=C/C(=C\C(=O)O)/C)O)(C)C,Inactive,0,Inactive,,0,23.78014,277.6183827,4,2,9,74.6,264.1361591,0.878,0,0.179487179,287,0
17389211,c1ccc2c(c1)cc3ccccc3c2[N+](=O)[O-],Inactive,0,Activator,5.0119,14,11.094863,188.4164114,0,0,2,43.14,223.0633285,4.446,0,0,213,0
17389212,c1ccc2c(c1)c(c3ccccc3n2)N,Inactive,0,Inactive,,14,13.375691,208.2874041,3,2,1,38.91,248.0716407,2.708,0,0,189,0
17389213,c1cc2c(c(c1)O)nccc2,Inactive,0,Inactive,,10,8.972449,124.3120963,1,1,1,33.12,145.0527638,1.719,0,0,99,0
17389214,Cc1cc2c(cccn2)cc1,Inactive,0,Inactive,,10,11.158863,132.8178543,1,0,1,12.89,143.0734993,2.562,0,0.05,108,0
17389215,CCN(CC)c1cc2c(cc1)c(cc(=O)o2)C,Inactive,0,Inactive,,10,23.438519,230.4822462,1,0,6,33.45,231.1259288,4.142,0,0.147058824,226,0
17389216,Cc1cc2c(cc1)oc(=O)cc2,Inactive,0,Inactive,,10,11.619656,150.3015475,0,0,1,30.21,160.0524295,3.087,0,0.05,130,0
17389217,COc1cc2c(cc1)nc(s2)N,Inactive,0,Inactive,,9,13.601656,139.1583547,2,1,3,76.38,180.0357339,1.029,0,0.05,134,0
17389218,C1=NC2C(N1)C(=S)NC=N2,Inactive,0,Inactive,,0,11.929656,142.2568386,5,3,0,80.87,172.0418819,-0.932,0,0.105263158,79,0
17389219,c1cc2c(ccc(c2)SSc3cc4c(cc3)cc(cc4)O)cc1O,Active,40,Inhibitor,44.6684,20,17.584898,289.6842309,0,2,5,91.06,350.0435217,6.192,0,0,614,0
17389220,Cc1cc(c(cc1)[N+](=O)[O-])N,Inactive,0,Inactive,,6,9.341656,135.4000314,1,1,4,69.16,152.0585775,2.392,0,0.052631579,95,0
17389221,COc1c2ccc(=O)oc2cc3c1cco3,Inactive,0,Inactive,,13,15.451656,176.5810527,0,0,2,52.58,216.0422587,2.608,0,0.041666667,198,0
17389222,Cc1nc2c([nH]1)cc(cc2)Cl,Inactive,0,Inactive,,9,10.052449,127.0701717,1,1,2,28.68,166.0297759,2.175,0,0.055555556,107,0
17389223,C1[C@@H]([C@H](O[C@H]1n2cc(c(=O)[nH]c2=O)Br)CO)O,Inactive,0,Inactive,,6,19.787277,216.8262997,3,3,5,104.55,305.9851336,-0.022,0,0.178571429,242,0
17389224,c1cc(c(cc1N)C(=O)O)O,Inactive,0,Inactive,,6,7.950449,133.1934979,3,3,4,83.55,153.0425931,0.843,0,0,89,0
17389225,Cc1c(cc(cc1)N)O,Inactive,0,Inactive,,6,9.178863,118.2495032,1,2,3,46.25,123.0684139,1.025,0,0.055555556,67,0
17389226,c1c(cc(c(c1S(=O)(=O)O)O)C(=O)O)N,Inactive,0,Inactive,,6,14.426449,178.073202,6,4,6,146.3,232.9994079,0.724,0,0,143,0
17389227,Cc1cc(=O)oc2cc(cc(c12)O)O,Inactive,0,Inactive,,10,11.619656,167.8820009,0,2,3,70.67,192.0422587,2.275,0,0.045454545,145,0
17389228,c1c(oc(c1)C(=O)O)CO,Inactive,0,Inactive,,5,9.433242,116.3274385,3,2,4,70.67,142.0266087,-0.464,0,0.0625,89,0
17389229,c1c(oc(c1)C=O)CO,Inactive,0,Inactive,,5,9.433242,107.5372118,2,1,3,50.44,126.0316941,-0.383,0,0.066666667,78,0
17389230,c1c(oc(c1)C(=O)NCC(=O)O)CO,Inactive,0,Inactive,,5,14.330863,168.0699359,5,3,6,99.77,199.0480724,-1.292,0,0.086956522,188,0
17389231,C=CCCC#N,Inactive,0,Inactive,,0,8.312449,98.12376594,1,0,2,23.79,81.05784922,1.056,0,0.153846154,38,0
17389232,c1cc2c(cc1[N+](=O)[O-])C(=O)NC2=O,Inactive,0,Inactive,,6,8.204828,152.6470933,3,1,2,89.31,192.0171066,0.884,0,0,158,0
17389233,c1cc2c(cc1[N+](=O)[O-])C(=O)OC2=O,Inactive,0,Inactive,,6,8.367621,150.4405598,3,0,2,86.51,193.0011222,1.415,0,0,158,0
17389234,c1cc2c(cc1[N+](=O)[O-])c(=O)[nH][nH]c2=O,Inactive,0,Inactive,,10,8.638035,163.6438535,0,2,2,108.86,207.0280056,2.048,0,0,172,0
17389235,c1cc(c(cc1N)N)[N+](=O)[O-],Inactive,0,Inactive,,6,7.588449,129.100807,2,2,4,95.18,153.0538265,1.138,0,0,95,0
17389236,CCCCCCc1ccc(cc1)-c2ccc(cc2)C#N,Inconclusive,21,Inhibitor,6.3096,12,23.617347,280.5723398,1,0,7,23.79,263.1673997,6.862,0,0.146341463,457,0
17389237,Cc1cnc[nH]1,Inactive,0,Inactive,,5,8.539242,71.20454152,1,1,1,28.68,82.05309819,0.198,0,0.083333333,29,0
17389238,Cc1c(cc(cc1)C(=O)O)[N+](=O)[O-],Inactive,0,Inactive,,6,9.866449,156.6432505,2,1,5,80.44,181.0375077,1.755,0,0.05,123,0
17389239,Cc1c(cc(cc1)N)[N+](=O)[O-],Inactive,0,Inactive,,6,9.341656,135.4000314,1,1,4,69.16,152.0585775,1.323,0,0.052631579,89,0
17389240,Cc1cc(c(cc1)N)[N+](=O)[O-],Inactive,0,Inactive,,6,9.341656,135.4000314,1,1,4,69.16,152.0585775,2.392,0,0.052631579,89,0
17389241,Cc1cscn1,Inactive,0,Inactive,,5,9.066035,78.71680537,1,0,1,41.13,99.01427016,1.152,0,0.090909091,29,0
17389242,COc1c(cc(cc1)C(=O)Nc2ccccc2)[N+](=O)[O-],Inactive,0,Inactive,,12,17.908484,240.2500837,2,1,6,81.47,272.0797069,2.8,0,0.03125,352,0
17389243,CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)Nc2ccc(cc2)O)/C)/C,Inactive,0,Inactive,,6,37.693831,427.4882269,2,2,12,49.33,391.2511293,7.204,0,0.14516129,848,0
17389244,C1c2cccc3c2c4c(cccc41)cc3,Inactive,0,Activator,25.1189,14,10.93207,167.4151824,0,0,0,0,190.0782503,4.498,0,0.04,174,0
17389245,c1cc(ccc1C(F)(F)F)Cl,Inactive,0,Inactive,,6,8.401828,131.8762606,0,0,5,0,179.9953625,3.569,0,0.066666667,99,0
17389246,c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])Cl,Inactive,0,Inactive,,6,8.564621,157.8170155,0,0,7,43.14,224.9804407,3.461,0,0.058823529,134,0
17389247,c1c(cc(c(c1[N+](=O)[O-])Cl)[N+](=O)[O-])C(F)(F)F,Inactive,0,Inactive,,6,8.727414,183.7577704,0,0,9,86.28,269.9655189,3.353,0,0.052631579,169,0
17389248,c1cc(c(cc1Cl)[N+](=O)[O-])N,Inactive,0,Inactive,,6,6.482035,133.3151145,1,1,4,69.16,172.0039551,2.577,0,0,89,0
17389249,c1cc(ccc1C=O)C(=O)O,Inactive,0,Inactive,,6,8.475242,136.8562636,3,1,3,54.37,150.0316941,1.333,0,0,113,0
17389250,c1ccc(cc1)-c2ccc(cc2)Br,Inconclusive,10,Inhibitor,39.8107,12,11.128863,173.0602236,0,0,2,0,231.9887624,4.76,0,0,168,0
17389251,C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C,Inactive,0,Inactive,,0,30.339382,297.4254091,2,0,2,34.14,286.1932801,3.028,0,0.319148936,349,0
17389252,C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C,Inconclusive,10,Inhibitor,31.6228,0,30.339382,297.4254091,2,0,2,34.14,286.1932801,3.028,0,0.319148936,349,0
17389253,Cc1c(ccc(c1)Nc2ccc(cc2)O)N,Inactive,0,Inactive,,12,15.304898,201.8563363,2,3,5,58.28,214.1106131,2.237,0,0.033333333,257,0
17389254,c1nncn1N,Inactive,0,Inactive,,5,5.692828,58.60609268,3,1,1,56.73,84.04359613,-0.588,0,0,29,0
17389255,c1cc(ccc1Cc2ccc(cc2)N=C=O)N=C=O,Inconclusive,10,Inhibitor,79.4328,12,15.48807,234.6926975,4,0,4,58.86,250.0742276,6.516,0,0.034482759,408,0
17389256,c1cc(ccc1S(=O)(=O)c2ccc(cc2)Cl)Cl,Active,41,Inhibitor,44.6684,12,16.061656,220.2882176,2,0,4,42.52,285.9622059,4.24,0,0,262,0
17389258,CSc1ccc(cc1)C=O,Inactive,0,Inactive,,6,11.983656,140.421293,1,0,3,42.37,152.0295859,2.46,0,0.055555556,100,0
17389259,CC/C=C/1\c2ccccc2C(=O)O1,Inactive,0,Inactive,,6,13.80607,167.5975321,2,0,2,26.3,174.0680796,3.119,0,0.086956522,145,0
17389260,CCOC(=O)C1C(O1)c2ccccc2,Inconclusive,10,Inhibitor,35.4813,6,17.908484,179.0242175,3,0,5,38.83,192.0786442,1.852,0,0.153846154,200,0
17389261,C/C=C/CC#N,Inactive,0,Inactive,,0,8.312449,98.12376594,1,0,2,23.79,81.05784922,1.2,0,0.153846154,38,0
17389262,c1cc(cc(c1)[N+](=O)[O-])C(F)(F)F,Inactive,0,Inactive,,6,9.237828,142.6059477,0,0,6,43.14,191.019413,2.839,0,0.058823529,123,0
17389263,Cc1c(ccc(c1)C(=O)O)[N+](=O)[O-],Inactive,0,Inactive,,6,9.866449,156.6432505,2,1,5,80.44,181.0375077,1.755,0,0.05,135,0
17389264,Cc1cccc(c1[N+](=O)[O-])C(=O)O,Inactive,0,Inactive,,6,9.866449,156.6432505,2,1,5,80.44,181.0375077,1.755,0,0.05,107,0
17389265,c1ccc(cc1)Nc2cc(ccc2)O,Inactive,0,Inactive,,12,12.685277,173.5635915,1,2,3,32.26,185.084064,2.828,0,0,189,0
17389266,CCNc1c(ccc(c1)O)C,Inactive,0,Inactive,,6,14.871691,152.8414724,1,2,5,32.26,151.099714,1.911,0,0.125,101,0
17389267,CN(C)c1cc(ccc1)O,Inactive,0,Inactive,,6,14.005277,135.5454878,1,1,4,23.47,137.084064,1.825,0,0.095238095,80,0
17389268,CCN(CC)c1cc(ccc1)O,Inactive,0,Inactive,,6,18.378105,170.1374571,1,1,6,23.47,165.1153641,2.671,0,0.148148148,112,0
17389269,C(CCl)C#N,Inactive,0,Inactive,,0,5.452828,81.37932316,1,0,2,23.79,89.00322681,0.626,0,0.222222222,24,0
17389270,C(CCl)C#N,Inactive,0,Inactive,,0,5.452828,81.37932316,1,0,2,23.79,89.00322681,0.626,0,0.222222222,24,0
17389271,Cc1c(cccc1Cl)N,Inactive,0,Inactive,,6,8.505656,124.6703443,1,1,3,26.02,141.0345269,2.053,0,0.058823529,63,0
17389272,CC(=C)CCl,Inactive,0,Inactive,,0,8.072449,90.31500627,0,0,3,0,90.0236279,1.241,0,0.166666667,19,0
17389273,c1ccc(cc1)-c2cc(ccc2)Br,Active,60,Inhibitor,35.4813,12,11.128863,173.0602236,0,0,2,0,231.9887624,4.76,0,0,153,0
17389274,c1cc(cc(c1)Br)C=O,Inactive,0,Inactive,,6,7.714035,123.8999033,1,0,2,17.07,183.9523769,2.516,0,0,71,0
17389275,C(C(CBr)(CBr)CBr)O,Inactive,0,Inactive,,0,13.708863,161.6774655,1,1,8,20.23,321.8203512,3.014,0,0.277777778,48,0
17389276,C(CO)CBr,Inactive,0,Inactive,,0,8.942449,88.51825826,1,1,4,20.23,137.9680269,0.962,0,0.25,24,0
17389277,c1cc(cc(c1)N)C(F)(F)F,Inactive,0,Inactive,,6,9.508242,127.661953,1,1,5,26.02,161.0452339,2.13,0,0.058823529,89,0
17389278,Cc1cc(c(o1)C)C(=O)C,Inactive,0,Inactive,,5,13.80607,133.3389543,1,0,4,30.21,138.0680796,0.976,0,0.15,75,0
17389279,Cc1cc(cc(c1)N)C,Inactive,0,Inactive,,6,11.365277,126.7552611,1,1,3,26.02,121.0891494,2.079,0,0.1,63,0
17389280,Cc1cc(cc(c1)O)C,Inactive,0,Inactive,,6,10.93207,124.5487276,0,1,3,20.23,122.0731649,2.49,0,0.105263158,63,0
17389281,c1c(cc(cc1Cl)Cl)O,Inactive,0,Inactive,,6,5.212828,120.3788939,0,1,3,20.23,161.9639201,2.86,0,0,63,0
17389282,c1c(cc(cc1Cl)Cl)C(=O)O,Inactive,0,Inactive,,6,6.170828,143.8286465,2,1,4,37.3,189.9588347,2.881,0,0,91,0
17389283,c1c(cc(cc1Cl)Cl)N,Inactive,0,Inactive,,6,5.646035,122.5854274,1,1,3,26.02,160.9799045,2.449,0,0,63,0
17389284,Cc1c(cc(cc1)N)C,Inactive,0,Inactive,,6,11.365277,126.7552611,1,1,3,26.02,121.0891494,2.079,0,0.1,67,0
17389285,Cc1cc(c(cc1)[N+](=O)[O-])[N+](=O)[O-],Inactive,0,Inactive,,6,9.071242,150.3440261,0,0,5,86.28,182.0327567,2.243,0,0.052631579,117,0
17389286,Cc1c(cc(cc1)O)C,Inactive,0,Inactive,,6,10.93207,124.5487276,0,1,3,20.23,122.0731649,2.49,0,0.105263158,67,0
17389287,c1cc(c(cc1N=C=O)Cl)Cl,Inactive,0,Inactive,,6,6.397621,143.3987213,2,0,3,29.43,186.9591691,4.53,0,0,113,0
17389288,c1cc(c(cc1O)Cl)Cl,Inactive,0,Inactive,,6,5.212828,120.3788939,0,1,3,20.23,161.9639201,2.86,0,0,67,0
17389289,c1cc(c(cc1[N+](=O)[O-])Cl)Cl,Inactive,0,Inactive,,6,5.375621,137.5294221,0,0,4,43.14,190.9540837,3.158,0,0,99,0
17389290,c1cc(c(cc1C(=O)O)Cl)Cl,Inactive,0,Inactive,,6,6.170828,143.8286465,2,1,4,37.3,189.9588347,2.881,0,0,99,0
17389291,c1cc(c(cc1C=O)Cl)Cl,Inactive,0,Inactive,,6,6.170828,135.0384198,1,0,3,17.07,173.9639201,2.962,0,0,88,0
17389292,Cc1cc(c(cc1)N)N,Inactive,0,Inactive,,6,9.61207,120.4560367,2,2,3,52.04,122.0843983,0.825,0,0.052631579,67,0
17389293,c1cc(c(cc1C(Cl)(Cl)Cl)Cl)Cl,Active,61,Inhibitor,11.2202,6,5.379621,174.5178551,0,0,6,0,261.8677385,4.602,0,0.066666667,110,0
17389294,c1c(cc(c(c1Cl)Cl)Cl)O,Inactive,0,Inactive,,6,4.539621,135.5899617,0,1,4,20.23,195.9249478,3.482,0,0,76,0
17389295,c1c(cc(c(c1Cl)Cl)Cl)[N+](=O)[O-],Inactive,0,Inactive,,6,4.702414,152.7404899,0,0,5,43.14,224.9151113,3.78,0,0,110,0
17389296,C(CSSCCC(=O)O)C(=O)O,Inactive,0,Inactive,,0,15.12807,179.238404,4,2,9,125.2,210.0020508,0.516,0,0.181818182,156,0
17389297,Cc1c(ccc(c1)-c2cc(c(cc2)N)C)N,Inactive,0,Inactive,,12,16.171312,210.3620943,2,2,5,52.04,212.1313485,2.78,0,0.0625,230,0
17389298,COc1c(ccc(c1)-c2cc(c(cc2)N)OC)N,Inactive,0,Inactive,,12,20.003312,227.9425477,2,2,7,70.5,244.1211778,2.158,0,0.058823529,264,0
17389299,c1cc(c(cc1-c2cc(c(cc2)N)O)O)N,Inactive,0,Inactive,,12,11.798484,193.3505784,2,4,5,92.5,216.0898776,2.374,0,0,230,0
17389300,CC1CC(CC(C1)(C)C)OC(=O)c2ccccc2O,Inconclusive,22,Inhibitor,6.3096,6,26.924554,265.5041406,2,1,7,46.53,262.1568946,5.431,0,0.219512195,289,0
17389301,Cc1cc(cc(c1N)C)-c2cc(c(c(c2)C)N)C,Inactive,0,Inactive,,12,20.54414,244.9540635,2,2,7,52.04,240.1626486,3.232,0,0.105263158,260,0
17389302,CC(C)(c1cc(c(c(c1)Br)O)Br)c2cc(c(c(c2)Br)O)Br,Inconclusive,20,Inhibitor,39.8107,12,18.278484,300.3794878,0,2,10,40.46,539.757078,7.714,0,0.090909091,330,0
17389303,c1cc(ccc1/C=C/C(=O)O)/C=C/C(=O)O,Inconclusive,10,Inhibitor,79.4328,6,12.84807,209.5575114,4,2,6,74.6,218.0579088,1.796,0,0,262,0
17389304,CSCCC=O,Inactive,0,Inactive,,0,11.983656,102.4031893,1,0,4,42.37,104.0295859,1.2,0,0.214285714,38,0
17389306,C=Cc1ccccn1,Inactive,0,Inactive,,6,8.972449,106.8228178,1,0,1,12.89,105.0578492,1.374,0,0,60,0
17389307,CC(C)(C)c1ccccc1O,Inactive,0,Inactive,,6,15.304898,159.1406969,0,1,5,20.23,150.1044651,3.222,0,0.16,85,0
17389308,CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O,Inactive,0,Inactive,,6,18.178898,225.639254,3,0,5,51.21,230.0942943,1.408,0,0.161290323,194,0
17389309,CC/C=C/C#N,Inactive,0,Inactive,,0,8.312449,98.12376594,1,0,2,23.79,81.05784922,1.308,0,0.153846154,38,0
17389310,CCCCCCCCn1c(=O)ccs1,Inconclusive,10,Inhibitor,44.6684,5,25.988933,219.4789244,0,0,8,50.24,213.1187352,4.103,0,0.242424242,225,0
17389311,C(CO)[N+](=O)[O-],Inactive,0,Inactive,,0,6.722035,77.87940956,1,1,4,63.37,91.02694302,-0.527,0,0.181818182,31,0
17389312,c1ccc(cc1)Nc2ccccc2[N+](=O)[O-],Active,40,Inhibitor,35.4813,12,12.84807,190.7141197,1,1,4,55.17,214.0742276,3.984,0,0,217,0
17389313,c1ccc(cc1)-c2ccccc2[N+](=O)[O-],Inconclusive,20,Inhibitor,39.8107,12,11.094863,179.7173595,0,0,3,43.14,199.0633285,3.854,0,0,177,0
17389314,CCCCN(CCCC)CCO,Inactive,0,Inactive,,0,27.123761,201.3032919,2,1,11,23.47,173.1779644,2.054,0,0.285714286,129,0
17389315,CC1CCCO1,Inactive,0,Inactive,,0,12.84807,91.47014983,1,0,1,9.23,86.07316494,0.986,0,0.3125,29,0
17389316,CC(C)C#N,Inactive,0,Inactive,,0,8.312449,83.46424001,1,0,2,23.79,69.05784922,0.577,0,0.25,19,0
17389317,Cc1ccccc1C(=O)N,Inconclusive,10,Inhibitor,35.4813,6,10.136863,132.9090291,2,1,2,43.09,135.0684139,1.346,0,0.052631579,76,0
17389318,Cc1c(c(ccc1)[N+](=O)[O-])C(=O)O,Inactive,0,Inactive,,6,9.866449,156.6432505,2,1,5,80.44,181.0375077,1.966,0,0.05,107,0
17389319,Cc1c(ccc(c1)[N+](=O)[O-])N,Inconclusive,10,Inhibitor,17.7828,6,9.341656,135.4000314,1,1,4,69.16,152.0585775,1.323,0,0.052631579,99,0
17389320,Cc1c(cccc1[N+](=O)[O-])C(=O)O,Inactive,0,Inactive,,6,9.866449,156.6432505,2,1,5,80.44,181.0375077,1.755,0,0.05,119,0
17389321,Cc1c(cccc1[N+](=O)[O-])N,Inactive,0,Inactive,,6,9.341656,135.4000314,1,1,4,69.16,152.0585775,1.323,0,0.052631579,87,0
17389322,CCOC(C)(C)C,Inactive,0,Inactive,,0,17.220898,121.1225932,1,0,6,9.23,102.1044651,1.743,0,0.285714286,38,0
17389323,C/C=C(/C)\C#N,Inactive,0,Inactive,,0,8.312449,98.12376594,1,0,2,23.79,81.05784922,1.025,0,0.153846154,29,0
17389324,CCCC(C)CO,Inactive,0,Inactive,,0,15.304898,121.1225932,1,1,6,20.23,102.1044651,1.717,0,0.285714286,45,0
17389325,c1ccc2c(c1)[nH]c(=S)[nH]2,Inactive,0,Inactive,,9,9.019242,123.9721434,0,2,0,63.67,150.0251692,1.993,0,0,87,0
17389326,c1ccc(cc1)CCI,Inactive,0,Inactive,,6,13.428863,141.0353026,0,0,3,0,231.9748983,3.381,0,0.111111111,81,0
17389327,CC(C)(C(=O)O)O,Inactive,0,Inactive,,0,9.703656,101.4746186,3,2,5,57.53,104.0473441,-0.481,0,0.2,29,0
17389328,c1ccc(c(c1)C(=O)Cl)F,Inactive,0,Inactive,,6,6.953828,125.8949109,1,0,3,17.07,157.9934706,2.456,0,0,76,0
17389329,CCCCC(CC)COC(=O)c1ccc(cc1)N(C)C,Active,40,Inhibitor,28.1838,6,34.370589,297.3631174,3,0,13,29.54,277.2041791,5.521,0,0.212765957,391,0
17389332,CCCCC(CC)COC(=O)C(=C(c1ccccc1)c2ccccc2)C#N,Inconclusive,10,Inhibitor,7.0795,12,33.050589,379.3597989,3,0,12,50.09,361.2041791,7.083,0,0.148148148,571,0
17389333,CCCCC(CC)COCC1CO1,Inactive,0,Inactive,,0,27.882554,204.0362843,2,0,10,21.76,186.1619799,3.011,0,0.314285714,181,0
17389334,CCCCC(CC)COC(=O)C=C,Inactive,0,Inactive,,0,24.73814,211.1198256,2,0,10,26.3,184.1463299,3.887,0,0.242424242,161,0
17389335,CCCCC(CC)C(=O)O,Inactive,0,Inactive,,0,18.449312,161.8683304,2,1,8,37.3,144.1150298,2.742,0,0.269230769,85,0
17389336,CCCCC(CC)C=O,Inactive,0,Inactive,,0,18.449312,153.0781037,1,0,7,17.07,128.1201151,3.156,0,0.28,74,0
17389337,CCCC(C(CC)CO)O,Inactive,0,Inactive,,0,19.677726,164.5047891,2,2,9,40.46,146.1306798,1.403,0,0.285714286,81,0
17389338,CCOCCO,Inactive,0,Inactive,,0,12.84807,95.32085061,2,1,5,29.46,90.06807956,-0.266,0,0.25,38,0
17389339,CCCCCCCCC/C=C/CC1CC(=O)OC1=O,Inactive,0,Inactive,,0,32.255382,291.397058,3,0,11,43.37,266.1881947,5.597,0,0.266666667,445,0
17389340,C1CC=CC(=O)C1,Inactive,0,Inactive,,0,9.703656,103.4932171,1,0,0,17.07,96.05751488,0.806,0,0.2,45,0
17389341,c1ccc2cc(ccc2c1)Cl,Inactive,0,Inactive,,10,8.072449,137.0321618,0,0,1,0,162.0236279,3.91,0,0,108,0
17389342,c1ccc(c(c1)C=O)Cl,Inactive,0,Inactive,,6,6.844035,119.827352,1,0,2,17.07,140.0028925,2.34,0,0,67,0
17389343,c1cc(nc(c1)Cl)C(Cl)(Cl)Cl,Inactive,0,Inactive,,6,6.279621,153.0075629,1,0,5,12.89,228.9019598,2.906,0,0.071428571,89,0
17389344,CC(C)([N+](=O)[O-])Cl,Inactive,0,Inactive,,0,8.235242,101.5962353,0,0,5,43.14,123.0087061,1.225,0,0.230769231,29,0
17389345,CCCCOCCO,Inactive,0,Inactive,,0,17.220898,129.9128199,2,1,7,29.46,118.0993797,0.661,0,0.272727273,74,0
17389346,CC(C)Br,Inactive,0,Inactive,,0,8.942449,79.72803156,0,0,3,0,121.9731123,2.033,0,0.272727273,9,0
17389347,c1ccc(cc1)-c2ccccc2Br,Active,60,Inhibitor,28.1838,12,11.128863,173.0602236,0,0,2,0,231.9887624,4.76,0,0,151,0
17389348,c1c(cc(c(c1[N+](=O)[O-])N)Br)[N+](=O)[O-],Inactive,0,Inactive,,6,7.514828,163.3284207,1,1,6,112.3,260.9385177,2.645,0,0,134,0
17389349,c1ccc2c(c1)[nH]c(n2)NC(=O)N,Inactive,0,Inactive,,9,11.683656,140.0063923,4,3,1,83.8,176.0698109,0.614,0,0,152,0
17389350,c1csc(n1)N,Inactive,0,Inactive,,5,7.312828,72.41758095,2,1,1,67.15,100.0095191,-0.223,0,0,29,0
17389351,c1ccc(cc1)-c2ccccc2N,Inactive,0,Inactive,,12,11.365277,164.7733648,1,1,2,26.02,169.0891494,3.145,0,0,151,0
17389352,c1ccc2c(c1)nc(s2)N,Inactive,0,Inactive,,9,9.499242,113.0721434,2,1,1,67.15,150.0251692,1.114,0,0,87,0
17389353,c1ccc2c(c1)[nH]c(n2)N,Inactive,0,Inactive,,9,8.972449,105.5598795,2,2,1,54.7,133.0639972,0.992,0,0,87,0
17389354,c1ccc2cc3cc(ccc3cc2c1)N,Active,62,Inhibitor,5.0119,14,11.365277,173.4724167,1,1,1,26.02,193.0891494,3.737,0,0,204,0
17389355,c1cc2c(cc1[N+](=O)[O-])sc(n2)N,Inactive,0,Inactive,,9,9.662035,139.0128983,2,1,3,110.29,195.0102474,1.006,0,0,147,0
17389356,CCOc1cc2c(cc1)nc(s2)N,Inconclusive,20,Inhibitor,28.1838,9,15.78807,156.4543393,2,1,4,76.38,194.0513839,1.452,0,0.086956522,165,0
17389357,Cc1cc2c(cc1C)sc(n2)N,Inactive,0,Inactive,,9,13.87207,147.6641126,2,1,3,67.15,178.0564693,1.988,0,0.090909091,123,0
17389358,c1c(nc(s1)N)CC(=O)O,Inactive,0,Inactive,,5,10.457242,121.9535449,4,2,4,104.45,158.0149984,-0.472,0,0.0625,91,0
17389359,c1ccc(cc1)-c2csc(n2)N,Inactive,0,Inactive,,11,14.339277,190.214417,3,2,2,67.15,273.9775461,2.424,0,0,139,0
17389360,Cc1cc(c(cc1)O)N,Inactive,0,Inactive,,6,9.178863,118.2495032,1,2,3,46.25,123.0684139,1.665,0,0.055555556,67,0
17389361,Cc1c2c(ccc1)sc(n2)N,Inactive,0,Inactive,,9,11.685656,130.368128,2,1,2,67.15,164.0408193,1.34,0,0.052631579,96,0
17389362,COc1c2c(ccc1)sc(n2)N,Inactive,0,Inactive,,9,13.601656,139.1583547,2,1,3,76.38,180.0357339,1.029,0,0.05,118,0
17389363,c1cc(c(cc1Cl)N)O,Inactive,0,Inactive,,6,6.319242,116.1645863,1,2,3,46.25,143.0137915,1.85,0,0,67,0
17389364,c1cc2c(c(c1)Cl)nc(s2)N,Inactive,0,Inactive,,9,8.826035,128.2832111,2,1,2,67.15,183.9861968,1.736,0,0,96,0
17389365,c1c(c(cc(c1Cl)[N+](=O)[O-])O)N,Inactive,0,Inactive,,6,6.482035,142.1053412,1,2,5,89.39,187.9988697,1.742,0,0,108,0
17389366,c1cc(c(cc1S(=O)(=O)O)N)O,Inactive,0,Inactive,,6,13.468449,145.8332227,4,3,4,109,189.0095787,-0.178,0,0,110,0
17389367,CC(=O)c1nccs1,Inactive,0,Inactive,,5,10.024035,102.166558,2,0,2,58.2,127.0091848,0.104,0,0.076923077,51,0
17389368,CC(=O)c1ccccn1,Inactive,0,Inactive,,6,9.930449,115.6130445,2,0,2,29.96,121.0527638,0.736,0,0.0625,69,0
17389369,CCCC(=O)c1cc(c(cc1O)O)O,Inactive,0,Inactive,,6,14.076484,182.8749183,1,3,7,77.76,196.0735589,2.093,0,0.115384615,164,0
17389370,Cc1c(c(ccc1)C)N,Inactive,0,Inactive,,6,11.365277,126.7552611,1,1,3,26.02,121.0891494,1.657,0,0.1,63,0
17389371,Cc1c(cccc1N)N,Inactive,0,Inactive,,6,9.61207,120.4560367,2,2,3,52.04,122.0843983,0.614,0,0.052631579,63,0
17389372,Cc1c(cccc1N=C=O)N=C=O,Inactive,0,Inactive,,6,11.115242,162.0826245,4,0,3,58.86,174.0429274,4.776,0,0.052631579,149,0
17389373,Cc1c(c(ccc1)C)O,Inactive,0,Inactive,,6,10.93207,124.5487276,0,1,3,20.23,122.0731649,2.068,0,0.105263158,63,0
17389374,c1cc(c(c(c1)Cl)O)Cl,Inactive,0,Inactive,,6,5.212828,120.3788939,0,1,3,20.23,161.9639201,2.86,0,0,63,0
17389375,c1cc(c(c(c1)Cl)C(=O)Cl)Cl,Inactive,0,Inactive,,6,5.497621,150.2494876,1,0,4,17.07,207.9249478,3.539,0,0,83,0
17389376,c1cc(c(c(c1)Cl)C(=O)O)Cl,Inactive,0,Inactive,,6,6.170828,143.8286465,2,1,4,37.3,189.9588347,2.881,0,0,83,0
17389377,c1cc(c(c(c1)Cl)C=O)Cl,Inactive,0,Inactive,,6,6.170828,135.0384198,1,0,3,17.07,173.9639201,2.962,0,0,74,0
17389378,Cc1cc(c(cc1)C)N,Inactive,0,Inactive,,6,11.365277,126.7552611,1,1,3,26.02,121.0891494,1.868,0,0.1,67,0
17389379,CC(C)(CCC(C)(C)O)O,Inactive,0,Inactive,,0,19.677726,164.5047891,2,2,9,40.46,146.1306798,1.262,0,0.285714286,74,0
17389380,Cc1cc(c(cc1)C)O,Inactive,0,Inactive,,6,10.93207,124.5487276,0,1,3,20.23,122.0731649,2.279,0,0.105263158,67,0
17389381,c1cc(c(cc1Cl)O)Cl,Inactive,0,Inactive,,6,5.212828,120.3788939,0,1,3,20.23,161.9639201,2.86,0,0,67,0
17389382,c1cc(c(cc1Cl)C(=O)O)Cl,Inactive,0,Inactive,,6,6.170828,143.8286465,2,1,4,37.3,189.9588347,2.881,0,0,89,0
17389383,c1cc(c(cc1Cl)N)Cl,Inactive,0,Inactive,,6,5.646035,122.5854274,1,1,3,26.02,160.9799045,2.449,0,0,67,0
17389384,Cc1cc(c(cc1)N)C,Inactive,0,Inactive,,6,11.365277,126.7552611,1,1,3,26.02,121.0891494,1.868,0,0.1,67,0
17389385,Cc1c(cc(cc1)N=C=O)N=C=O,Inactive,0,Inactive,,6,11.115242,162.0826245,4,0,3,58.86,174.0429274,4.776,0,0.052631579,153,0
17389386,CC(CC(C)O)O,Inactive,0,Inactive,,0,13.118484,112.6168352,2,2,6,40.46,104.0837296,0.07,0,0.263157895,38,0
17389387,C/C=C/C=C/C=O,Inactive,0,Inactive,,0,9.703656,113.2132171,1,0,3,17.07,96.05751488,1.511,0,0.066666667,54,0
17389388,c1cc2c(cc1S(=O)(=O)O)c(c(cc2[N+](=O)[O-])[N+](=O)[O-])O,Inactive,0,Inactive,,10,15.547242,227.3725347,3,2,7,169.26,313.9844862,2.118,0,0,278,0
17389389,c1cc(c(cc1O)O)C(=O)O,Inactive,0,Inactive,,6,7.517242,130.9869644,2,3,4,77.76,154.0266087,1.254,0,0,95,0
17389390,c1cc(c(cc1F)F)[N+](=O)[O-],Inactive,0,Inactive,,6,6.941621,119.2424043,0,0,4,43.14,159.0131848,2.236,0,0,95,0
17389391,c1cc(c(cc1F)F)N,Inactive,0,Inactive,,6,7.212035,104.2984096,1,1,3,26.02,129.0390056,1.527,0,0,67,0
17389392,c1cc(c(cc1Cl)Cl)[N+](=O)[O-],Inactive,0,Inactive,,6,5.375621,137.5294221,0,0,4,43.14,190.9540837,3.158,0,0,95,0
17389393,c1cc(c(cc1Cl)Cl)C(=O)O,Inactive,0,Inactive,,6,6.170828,143.8286465,2,1,4,37.3,189.9588347,2.881,0,0,95,0
17389394,c1cc(c(cc1Cl)Cl)N,Inactive,0,Inactive,,6,5.646035,122.5854274,1,1,3,26.02,160.9799045,2.449,0,0,67,0
17389395,CCCCC/C=C/C=C/C=O,Inactive,0,Inactive,,0,18.449312,182.3971556,1,0,7,17.07,152.1201151,3.682,0,0.185185185,150,0
17389396,CCCCC(CC)COC(=O)COc1c(cc(cc1)Cl)Cl,Inactive,0,Inactive,,6,29.680554,308.2827349,2,0,14,35.53,332.0945999,6.238,0,0.209302326,445,0
17389397,c1cc(c(cc1Cl)Cl)OCC(=O)O,Inactive,0,Inactive,,6,18.585691,224.060046,3,2,8,58.56,265.0272486,2.387,0,0.103448276,155,0
17389398,c1cc(c(cc1Cl)Cl)C(Cl)(Cl)Cl,Inconclusive,20,Inhibitor,19.9526,6,5.379621,174.5178551,0,0,6,0,261.8677385,4.602,0,0.066666667,106,0
17389399,c1c(cc(c(c1Cl)[N+](=O)[O-])Cl)Cl,Inactive,0,Inactive,,6,4.702414,152.7404899,0,0,5,43.14,224.9151113,3.78,0,0,102,0
17389400,CCOc1cc(c(cc1C(=O)C)OCC)OCC,Inactive,0,Inactive,,6,28.57014,252.0588568,1,0,11,44.76,252.1361591,2.645,0,0.184210526,238,0
17389401,c1c(c(cc(c1Cl)Cl)Cl)O,Inactive,0,Inactive,,6,4.539621,135.5899617,0,1,4,20.23,195.9249478,3.482,0,0,80,0
17389402,c1c(c(cc(c1Cl)Cl)Cl)[N+](=O)[O-],Inactive,0,Activator,7.0795,6,4.702414,152.7404899,0,0,5,43.14,224.9151113,3.78,0,0,108,0
17389403,CC(C)COC(=O)COc1cc(c(cc1Cl)Cl)Cl,Inconclusive,20,Inhibitor,39.8107,6,20.261691,254.3098641,2,0,11,35.53,309.9930273,4.584,0,0.161290323,305,0
17389404,Cc1c(c(ccc1)N)C,Inactive,0,Inactive,,6,11.365277,126.7552611,1,1,3,26.02,121.0891494,1.868,0,0.1,63,0
17389405,Cc1c(c(ccc1)[N+](=O)[O-])[N+](=O)[O-],Inactive,0,Inactive,,6,9.071242,150.3440261,0,0,5,86.28,182.0327567,2.032,0,0.052631579,107,0
17389406,CC(C)C(C)C,Inactive,0,Inactive,,0,15.304898,112.3323665,0,0,5,0,86.10955045,3.632,0,0.3,24,0
17389407,Cc1c(c(ccc1)O)C,Inactive,0,Inactive,,6,10.93207,124.5487276,0,1,3,20.23,122.0731649,2.279,0,0.105263158,63,0
17389408,C1C[C@@H](O[C@@H]1CO)n2cnc3c2ncnc3N,Inactive,0,Inactive,,9,21.407691,184.6653485,6,2,4,99.08,235.1069247,-0.215,0,0.166666667,260,0
17389409,c1ccc2c(c1)nc(c(n2)Cl)Cl,Inactive,0,Activator,28.1838,10,7.852828,139.6447808,2,0,2,25.78,197.9751535,2.384,0,0,126,0
17389410,c1cc(c(c(c1)Cl)Cl)O,Inconclusive,10,Inhibitor,5.0119,6,5.212828,120.3788939,0,1,3,20.23,161.9639201,2.86,0,0,63,0
17389411,c1cc(c(c(c1)Cl)Cl)[N+](=O)[O-],Inconclusive,10,Inhibitor,50.1187,6,5.375621,137.5294221,0,0,4,43.14,190.9540837,3.158,0,0,87,0
17389412,c1cc(c(c(c1)Cl)Cl)C(=O)O,Inactive,0,Inactive,,6,6.170828,143.8286465,2,1,4,37.3,189.9588347,2.881,0,0,87,0
17389413,C=C(CCl)Cl,Inactive,0,Inactive,,0,5.212828,88.23008942,0,0,3,0,109.9690055,1.637,0,0.111111111,19,0
17389414,C(C(CCl)Cl)O,Inactive,0,Inactive,,0,7.399242,99.65677482,1,1,5,20.23,127.9795702,0.905,0,0.25,29,0
17389415,C(C(C(=O)O)Br)Br,Inactive,0,Inactive,,0,7.910828,113.9556452,2,1,5,37.3,229.8578036,1.468,0,0.181818182,36,0
17389416,c1cc(c(c(c1Cl)O)Cl)Cl,Inactive,0,Inactive,,6,4.539621,135.5899617,0,1,4,20.23,195.9249478,3.482,0,0,76,0
17389417,c1c(cc(c(c1Cl)Cl)O)Cl,Inactive,0,Inactive,,6,4.539621,135.5899617,0,1,4,20.23,195.9249478,3.482,0,0,76,0
17389418,c1c(c(c(c(c1Cl)Cl)O)Cl)Cl,Inactive,0,Inactive,,6,3.866414,150.8010294,0,1,5,20.23,229.8859754,4.104,0,0,89,0
17389419,c1c(c(c(c(c1Cl)Cl)[N+](=O)[O-])Cl)Cl,Inactive,0,Inactive,,6,4.029207,167.9515576,0,0,6,43.14,258.876139,4.402,0,0,109,0
17389420,c1cc(c(c(c1O)Cl)Cl)Cl,Inactive,0,Activator,25.1189,6,4.539621,135.5899617,0,1,4,20.23,195.9249478,3.482,0,0,76,0
17389421,c1cc(c(c(c1[N+](=O)[O-])Cl)Cl)Cl,Inactive,0,Activator,12.5893,6,4.702414,152.7404899,0,0,5,43.14,224.9151113,3.78,0,0,106,0
17389422,c1c(c(c(c(c1Cl)Cl)Cl)Cl)[N+](=O)[O-],Inactive,0,Activator,7.0795,6,4.029207,167.9515576,0,0,6,43.14,258.876139,4.402,0,0,119,0
17389423,c1cc(c(cc1Cl)Sc2c(ccc(c2)Cl)O)O,Inconclusive,20,Inhibitor,31.6228,12,11.865656,220.2882176,0,2,6,65.76,285.9622059,4.649,0,0,230,0
17389424,CCC(C)(C)C,Inactive,0,Inactive,,0,15.304898,112.3323665,0,0,5,0,86.10955045,3.73,0,0.3,24,0
17389425,CCC(C(C)(C)C)O,Inactive,0,Inactive,,0,17.491312,138.4185778,1,1,7,20.23,116.1201151,1.792,0,0.291666667,43,0
17389426,CCC(C)(C)C(=O)O,Inconclusive,10,Inhibitor,12.5893,0,14.076484,127.2763612,2,1,6,37.3,116.0837296,1.236,0,0.25,41,0
17389428,CC(C)(Cl)Cl,Inactive,0,Inactive,,0,7.399242,90.86654812,0,0,4,0,111.9846556,2.211,0,0.272727273,12,0
17389429,c1ccc(cc1)C(=O)OCC(COC(=O)c2ccccc2)(COC(=O)c3ccccc3)COC(=O)c4ccccc4,Inactive,0,Inactive,,24,42.105796,514.4365909,8,0,16,105.2,552.1784179,7.406,0,0.072463768,972,0
17389430,C(C(CO)(CBr)CBr)O,Inactive,0,Inactive,,0,13.51207,151.1840732,2,2,8,40.46,259.9047538,1.202,0,0.263157895,48,0
17389431,c1cc(c(cc1Cl)Cl)C(=O)CCl,Inactive,0,Inactive,,6,7.684035,167.5454722,1,0,5,17.07,221.9405978,3.38,0,0.058823529,122,0
17389432,c1cc(c(cc1Br)Br)Oc2c(cc(cc2)Br)Br,Inconclusive,10,Inhibitor,17.7828,12,13.635242,239.7013072,0,0,6,9.23,481.7152132,6.695,0,0,270,0
17389433,c1c(c(cc(c1Cl)Cl)Cl)-c2cc(c(cc2Cl)Cl)Cl,Inactive,0,Inactive,,12,6.892828,245.0430112,0,0,7,0,357.8444162,7.694,0,0,256,0
17389434,c1c(c(cc(c1Br)Br)Br)Oc2cc(c(cc2Br)Br)Br,Inconclusive,10,Inhibitor,17.7828,12,14.028828,278.2685452,0,0,8,9.23,637.5362373,8.291,0,0,304,0
17389435,CN(C)CCOC(=O)C=C,Inactive,0,Inactive,,0,19.065691,152.9326473,3,0,7,29.54,143.0946287,0.386,0,0.173913043,98,0
17389436,Cc1c(c2c(cc1)nc(s2)-c3ccc(cc3)N)S(=O)(=O)O,Inactive,0,Inactive,,15,22.534484,247.8579051,5,2,5,129.9,320.0289342,1.507,0,0.03030303,357,0
17389437,CC(C)Cc1nccs1,Inactive,0,Inactive,,5,15.625277,130.6047592,1,0,4,41.13,141.0612204,1.783,0,0.2,73,0
17389438,CCCCOCCOCCSC#N,Inactive,0,Inactive,,0,25.356519,206.0336406,3,0,10,67.55,203.0979998,1.452,0,0.266666667,216,0
17389439,CCCC=C,Inactive,0,Inactive,,0,10.93207,92.39992313,0,0,3,0,70.07825032,2.819,0,0.2,24,0
17389440,CCCCCCC=C,Inactive,0,Inactive,,0,17.491312,144.287877,0,0,6,0,112.1252005,4.526,0,0.25,74,0
17389441,CCCCCC[N+](=O)[O-],Inactive,0,Inactive,,0,15.467691,138.2731214,0,0,7,43.14,131.0946287,2.67,0,0.272727273,87,0
17389442,Cc1c(c2ccccc2cc1)[N+](=O)[O-],Inactive,0,Inactive,,10,11.094863,165.0578336,0,0,3,43.14,187.0633285,3.406,0,0.043478261,141,0
17389443,Cc1c2ccc3cccc4c3c2c(cc1)cc4,Inactive,0,Activator,50.1187,16,13.118484,188.4706929,0,0,1,0,216.0939004,5.583,0,0.034482759,215,0
17389444,c1cc(cc(c1)I)[N+](=O)[O-],Inactive,0,Inactive,,6,9.218828,132.3840882,0,0,3,43.14,248.9286764,2.982,0,0,80,0
17389445,CCCCC=C,Inactive,0,Inactive,,0,13.118484,109.6959078,0,0,4,0,84.09390038,3.388,0,0.222222222,38,0
17389446,c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])F,Inactive,0,Inactive,,6,6.994621,139.1156003,0,0,5,86.28,186.0076848,1.967,0,0,123,0
17389447,c1ccc2c(c1)cccc2Cl,Inactive,0,Inactive,,10,8.072449,137.0321618,0,0,1,0,162.0236279,3.91,0,0,99,0
17389448,C(CBr)Cl,Inactive,0,Inactive,,0,6.082828,77.6431147,0,0,3,0,141.9184899,2.078,0,0.25,14,0
17389449,CCC([N+](=O)[O-])Cl,Inactive,0,Inactive,,0,8.235242,101.5962353,0,0,5,43.14,123.0087061,1.473,0,0.230769231,36,0
17389450,CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C\C=O)/C)/C,Active,40,Inhibitor,39.8107,0,31.567796,335.091167,1,0,10,17.07,284.2140155,6.335,0,0.183673469,428,0
17389451,c1cc(c2c(c1[N+](=O)[O-])C(=O)c3c(ccc(c3C2=O)O)[N+](=O)[O-])O,Inactive,0,Inactive,,12,10.987242,257.7816144,2,2,6,160.88,330.0124152,2.08,0,0,332,0
17389452,C=CC(=O)OCCCCCCOC(=O)C=C,Inactive,0,Inactive,,0,25.425726,240.7233462,4,0,11,52.6,226.1205091,2.288,0,0.176470588,300,0
17389454,c1cc2c(cccc2[N+](=O)[O-])c(c1)[N+](=O)[O-],Inactive,0,Inactive,,10,9.071242,173.7026039,0,0,4,86.28,218.0327567,3.072,0,0,182,0
17389455,Cc1cc(c(cc1)C)[N+](=O)[O-],Inactive,0,Inactive,,6,11.094863,141.6992558,0,0,4,43.14,151.0633285,2.577,0,0.1,89,0
17389456,C1C(O1)COCCCCOCC2CO2,Inactive,0,Inactive,,0,27.341726,191.9642944,4,0,9,43.52,202.1205091,-0.18,0,0.3125,268,0
17389457,C(CCO)CO,Inactive,0,Inactive,,0,10.93207,95.32085061,2,2,5,40.46,90.06807956,-0.492,0,0.25,38,0
17389458,c1cc2c(ccc(c2c(c1)O)O)O,Inactive,0,Inactive,,10,8.745656,148.1917742,0,3,3,60.69,176.0473441,2.07,0,0,117,0
17389459,C1COC1,Inactive,0,Inactive,,0,8.475242,56.87818058,1,0,0,9.23,58.04186481,0.168,0,0.3,16,0
17389460,c1ccc(cc1)NC(=Nc2ccccc2)N,Active,63,Inhibitor,3.1623,12,15.531691,201.4264112,3,2,4,50.41,211.1109474,2.635,0,0,263,0
17389461,c1ccc2c(c1)cc(cc2[N+](=O)[O-])[N+](=O)[O-],Inconclusive,10,Inhibitor,15.8489,10,9.071242,173.7026039,0,0,4,86.28,218.0327567,3.072,0,0,181,0
17389463,Cc1cc(cc(c1)[N+](=O)[O-])C,Inactive,0,Inactive,,6,11.094863,141.6992558,0,0,4,43.14,151.0633285,2.788,0,0.1,91,0
17389464,Cc1cc(c(cc1)[N+](=O)[O-])C,Inactive,0,Inactive,,6,11.094863,141.6992558,0,0,4,43.14,151.0633285,2.577,0,0.1,95,0
17389465,Cc1c(c(ccc1)C)[N+](=O)[O-],Inactive,0,Inactive,,6,11.094863,141.6992558,0,0,4,43.14,151.0633285,2.366,0,0.1,83,0
17389466,c1ccc2cc3c(cc2c1)C(=NC3=N)N,Inconclusive,10,Inhibitor,28.1838,10,10.498863,171.7739678,3,2,1,62.23,195.0796473,2.555,0,0,190,0
17389467,C1CCC(CC1)N=C=NC2CCCCC2,Inconclusive,10,Inhibitor,70.7946,0,26.690554,225.4119445,2,0,2,24.72,206.1782987,4.915,0,0.324324324,252,0
17389468,C(/C=C/Cl)Cl,Inactive,0,Inactive,,0,5.212828,88.23008942,0,0,3,0,109.9690055,2.099,0,0.111111111,24,0
17389469,C(C(CCl)O)Cl,Inactive,0,Inactive,,0,7.399242,99.65677482,1,1,5,20.23,127.9795702,1.068,0,0.25,29,0
17389470,C/C(=C/CCl)/Cl,Inactive,0,Inactive,,0,7.399242,105.526074,0,0,4,0,123.9846556,1.95,0,0.166666667,31,0
17389471,c1c(cc(cc1Cl)Cl)Cl,Inactive,0,Inactive,,6,4.539621,126.799735,0,0,3,0,179.9300331,3.888,0,0,63,0
17389472,CCCCCCCCCCCCC1CO1,Inactive,0,Inactive,,0,32.525796,247.1340115,1,0,12,12.53,212.2140155,6.318,0,0.325581395,305,0
17389473,CCCCCCCCCCCCCCC1CO1,Inactive,0,Inactive,,0,36.898624,281.7259807,1,0,14,12.53,240.2453156,7.456,0,0.326530612,397,0
17389474,CCCCCCCCC1CO1,Inactive,0,Inactive,,0,23.78014,177.950073,1,0,8,12.53,156.1514153,4.042,0,0.322580645,157,0
17389475,C=CC1CO1,Inactive,0,Inactive,,0,8.475242,71.5377065,1,0,1,12.53,70.04186481,0.528,0,0.181818182,25,0
17389476,Cc1c(cc(cc1)[N+](=O)[O-])C,Inactive,0,Inactive,,6,11.094863,141.6992558,0,0,4,43.14,151.0633285,2.788,0,0.1,99,0
17389477,Cc1c(c(ccc1)[N+](=O)[O-])C,Inactive,0,Inactive,,6,11.094863,141.6992558,0,0,4,43.14,151.0633285,2.577,0,0.1,87,0
17389478,CC1=CC(Nc2ccccc12)(C)C,Inactive,0,Inactive,,6,17.058105,180.9462822,1,1,3,12.03,173.1204495,2.986,0,0.142857143,128,0
17389479,CC1=CC(Nc2ccccc12)(C)C,Inactive,0,Inactive,,6,17.058105,180.9462822,1,1,3,12.03,173.1204495,2.986,0,0.142857143,128,0
17389480,C1CCC(C(C1)C(=O)OCC2CO2)C(=O)OCC3CO3,Inactive,0,Inactive,,0,31.44414,261.0993102,6,0,8,77.66,284.1259884,0.59,0,0.3,370,0
17389481,c1ccc(cc1)SCCSc2ccccc2,Inconclusive,10,Inhibitor,28.1838,12,19.864898,225.386622,0,0,5,50.6,246.0536924,5.188,0,0.066666667,296,0
17389483,c1c(c(cc(c1Cl)Cl)Cl)Cl,Inactive,0,Inactive,,6,3.866414,142.0108027,0,0,4,0,213.8910608,4.51,0,0,80,0
17389484,c1cc(c(c(c1)Cl)Cl)Cl,Inactive,0,Inactive,,6,4.539621,126.799735,0,0,3,0,179.9300331,3.888,0,0,63,0
17389485,c1c(cc(c(c1Cl)Cl)Cl)Cl,Inactive,0,Inactive,,6,3.866414,142.0108027,0,0,4,0,213.8910608,4.51,0,0,76,0
17389487,c1cc(c(c(c1Cl)Cl)Cl)Cl,Inactive,0,Inactive,,6,3.866414,142.0108027,0,0,4,0,213.8910608,4.51,0,0,76,0
17389488,C(C(C(CC(=O)O)C(=O)O)C(=O)O)C(=O)O,Inactive,0,Inactive,,0,14.76407,206.7003145,8,4,11,149.2,234.0375673,-1.89,0,0.153846154,162,0
17389489,c1ccc(cc1)COCc2ccccc2,Inactive,0,Inactive,,12,17.220898,197.1588006,1,0,4,9.23,198.1044651,3.44,0,0.068965517,252,0
17389490,CC=C(Cl)Cl,Inactive,0,Inactive,,0,5.212828,88.23008942,0,0,3,0,109.9690055,2.246,0,0.111111111,19,0
17389491,C(C(Br)Br)(Br)Br,Inactive,0,Inactive,,0,7.346414,120.2829039,0,0,5,0,341.6889985,3.928,0,0.25,24,0
17389492,C(C(Br)(Br)Br)Br,Inactive,0,Inactive,,0,7.346414,120.2829039,0,0,5,0,341.6889985,4.163,0,0.25,24,0
17389493,c1ccc2c(c1)cn[nH]c2=O,Inactive,0,Inactive,,10,8.177242,128.9128719,1,1,0,45.75,146.0480128,1.252,0,0,99,0
17389494,CCC(=O)/C=C/C1C(=CCCC1(C)C)C,Inconclusive,20,Inhibitor,39.8107,0,25.008554,239.2246354,1,0,7,17.07,206.1670653,4.356,0,0.243243243,187,0
17389495,C1CC(C(CC1C(CBr)Br)Br)Br,Active,60,Inhibitor,22.3872,0,18.278484,211.7023529,0,0,6,0,423.7672488,5.34,0,0.333333333,124,0
17389496,C(/C=C/CBr)Br,Inactive,0,Inactive,,0,9.139242,113.6711765,0,0,4,0,211.8836244,2.616,0,0.166666667,38,0
17389497,CC(C)CCOCC(=O)OCC=C,Inactive,0,Inactive,,0,24.467726,202.6140677,3,0,10,35.53,186.1255944,2.196,0,0.225806452,182,0
17389498,CC(C)(c1ccccc1)c2ccc(cc2)O,Inconclusive,20,Inhibitor,28.1838,12,17.491312,214.4547852,0,1,5,20.23,212.1201151,4.928,0,0.09375,228,0
17389499,CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C,Inconclusive,20,Inhibitor,35.4813,6,29.798554,284.0143673,4,0,12,52.6,278.1518092,4.05,0,0.19047619,326,0
17389500,Cc1c(ccc(c1)Cl)O,Inactive,0,Inactive,,6,8.072449,122.4638107,0,1,3,20.23,142.0185425,2.464,0,0.0625,67,0
17389501,CCc1ccccc1O,Inactive,0,Inactive,,6,10.93207,124.5487276,0,1,3,20.23,122.0731649,2.306,0,0.105263158,67,0
17389502,C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O,Inactive,0,Inactive,,0,34.71221,349.5978317,4,2,6,74.6,346.2144094,1.704,0,0.309090909,477,0
17389503,COC(=O)c1ccccc1C(=O)OC,Inactive,0,Inactive,,6,16.68007,180.2384596,4,0,6,52.6,194.0579088,1.894,0,0.083333333,148,0
17389504,c1ccc(c(c1)C(c2ccc(cc2)O)c3ccc(cc3)O)C(=O)O,Inactive,0,Inactive,,18,18.449312,293.5030949,2,3,7,77.76,320.104859,4.458,0,0.025,390,0
17389505,CC(CCC(=O)O)(c1ccc(cc1)O)c2ccc(cc2)O,Inactive,0,Inactive,,12,20.635726,272.7809758,2,3,9,77.76,286.1205091,3.786,0,0.102564103,324,0
17389506,c1cc(ccc1Cc2ccc(cc2)N)N,Inactive,0,Inactive,,12,13.984898,193.0661096,2,2,4,52.04,198.1156984,2.354,0,0.034482759,240,0
17389507,CCCCOC(=O)c1ccc(cc1)N,Inactive,0,Inactive,,6,18.612105,193.5872097,3,1,7,52.32,193.1102787,2.491,0,0.137931034,206,0
17389508,Cc1cc2c(cc1)c(ccc2)C,Inactive,0,Inactive,,10,13.118484,156.4130633,0,0,2,0,156.0939004,4.162,0,0.083333333,119,0
17389509,C/C=C/c1cc(c(cc1)O)OC,Inactive,0,Inactive,,6,15.034484,165.2944649,0,1,5,29.46,164.0837296,2.724,0,0.083333333,128,0
17389510,COc1cc(c(cc1)C(=O)c2ccccc2)O,Active,40,Inhibitor,35.4813,12,15.992484,212.1027953,1,1,5,46.53,228.0786442,3.514,0,0.034482759,266,0
17389511,c1cc(ccc1-c2cc(=O)c3c(cc(cc3o2)O)O)O,Inactive,0,Inactive,,16,13.80607,231.9863159,0,3,4,90.9,270.0528234,3.668,0,0,338,0
17389512,CC/C(=C(\c1ccccc1)/c2ccc(cc2)OCCN(C)C)/c3ccc(cc3)O,Active,81,Inhibitor,22.3872,18,35.599003,390.6953095,1,1,12,32.7,387.2198292,6.732,0,0.103448276,695,0
17389513,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C,Inactive,0,Inactive,,0,31.567796,300.0618678,2,1,3,37.3,288.2089301,3.635,0,0.326530612,349,0
17389514,CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C,Inactive,0,Inactive,,0,34.71221,332.0173783,2,0,4,34.14,314.2245802,4.826,0,0.320754717,416,0
17389515,C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C,Inconclusive,10,Inhibitor,31.6228,0,33.75421,302.6983265,2,1,3,37.3,290.2245802,4.498,0,0.352941176,349,0
17389516,c1ccc(c(c1)C(c2ccc(cc2)Cl)C(Cl)(Cl)Cl)Cl,Inconclusive,22,Inhibitor,8.9125,12,11.938863,264.4239127,0,0,8,0,351.9146887,6.648,0,0.071428571,271,0
17389517,CCC(C)c1ccccc1O,Inactive,0,Inactive,,6,15.304898,159.1406969,0,1,5,20.23,150.1044651,3.379,0,0.16,99,0
17389518,CCCCCCCCc1ccc(cc1)O,Inactive,0,Inactive,,6,24.050554,228.3246354,0,1,9,20.23,206.1670653,5.931,0,0.216216216,273,0
17389519,c1cc(ccc1-c2coc3c(c2=O)ccc(c3)O)O,Inactive,0,Inactive,,16,13.80607,223.1960892,0,2,3,70.67,254.0579088,3.737,0,0,337,0
17389520,c1cc(ccc1-c2coc3cc(cc(c3c2=O)O)O)O,Inactive,0,Inactive,,16,13.80607,231.9863159,0,3,4,90.9,270.0528234,3.331,0,0,354,0
17389521,C[C@H]1CCC[C@@H](CCCCCc2cc(cc(c2C(=O)O1)O)O)O,Inactive,0,Inactive,,6,31.297382,317.6765633,3,3,4,86.99,322.1780239,3.919,0,0.224489796,392,0
17389522,C1C[C@@H](O[C@@H]1CO)n2ccc(nc2=O)N,Inactive,0,Inactive,,6,19.725691,190.9589876,4,2,4,90.37,211.0956913,0.217,0,0.178571429,212,0
17389523,CCCC(CCC)C(=O)O,Inactive,0,Inactive,,0,18.449312,161.8683304,2,1,8,37.3,144.1150298,2.742,0,0.269230769,79,0
17389524,COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N,Inactive,0,Inactive,,12,26.745726,258.7262948,4,2,10,105.51,290.1378904,0.783,0,0.102564103,367,0
17389526,C1=NC2C(N=C(NC2=N1)N)S,Inactive,0,Inactive,,0,13.892449,135.9069134,5,2,2,113.93,169.0422162,-0.975,0,0.111111111,95,0
17389527,c1cc(ccc1N)S(=O)(=O)N,Inactive,0,Inactive,,6,13.901656,139.2495295,4,2,3,94.56,172.0306485,-0.336,0,0,99,0
17389528,Cc1nnc(s1)NS(=O)(=O)c2ccc(cc2)N,Inactive,0,Inactive,,11,21.00807,203.1106518,6,2,5,134.59,270.0245176,1.408,0,0.037037037,267,0
17389529,c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N,Inactive,0,Inactive,,5,18.632484,191.3402165,8,4,6,143.72,244.0807695,-2.433,0,0.172413793,243,0
17389530,CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C,Active,61,Inhibitor,14.1254,0,32.79621,337.7276257,1,1,11,20.23,286.2296656,6.158,0,0.196078431,428,0
17389531,COc1cc2c(ccnc2cc1)[C@@H]([C@H]3C[C@@H]4CCN3C[C@@H]4C=C)O,Active,83,Inhibitor,7.9433,10,31.452968,307.005538,3,1,6,45.59,324.183778,2.604,0,0.1875,483,0
17389532,CN(C)CCN(Cc1ccc(cc1)OC)c2ccccn2,Active,82,Inhibitor,12.5893,12,32.339761,282.0370351,3,0,10,28.6,285.1841124,3.185,0,0.136363636,377,0
17389533,CCCOC(=O)c1ccc(cc1)O,Inactive,0,Inactive,,6,15.992484,174.0846916,2,1,6,46.53,180.0786442,2.333,0,0.12,172,0
17389534,CCC1(C(=O)NCNC1=O)c2ccccc2,Inactive,0,Inactive,,6,18.540898,206.8870371,4,2,3,58.2,218.1055277,1.574,0,0.133333333,182,0
17389535,CCCC(C)(COC(=O)N)COC(=O)N,Inactive,0,Inactive,,0,24.105726,216.1018302,6,2,10,104.64,218.1266571,0.704,0,0.212121212,168,0
17389536,CC(=O)NCCc1c[nH]c2c1cc(cc2)OC,Inactive,0,Inactive,,9,21.685312,213.2830217,2,2,6,54.12,232.1211778,1.601,0,0.121212121,269,0
17389537,C1[C@@H](O[C@@H](S1)CO)n2ccc(nc2=O)N,Inactive,0,Inactive,,6,19.819277,192.172027,4,2,4,115.67,229.0521122,0.114,0,0.153846154,212,0
17389538,CC(C(=O)O)O,Inactive,0,Inactive,,0,7.517242,84.17863398,3,2,4,57.53,90.03169405,-0.591,0,0.166666667,24,0
17389539,COc1ccccc1O,Inactive,0,Inactive,,6,10.661656,116.0429697,0,1,3,29.46,124.0524295,1.263,0,0.058823529,67,0
17389540,C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)O,Inactive,0,Inactive,,0,84.335248,736.6304152,14,6,18,203.06,780.4296067,2.174,0,0.319327731,2628,0
17389541,C1C[C@@H](O[C@@H]1CO)n2cnc3c2nc[nH]c3=O,Inactive,0,Inactive,,9,21.272484,193.358815,4,2,3,93.03,236.0909402,-0.08,0,0.172413793,260,0
17389542,c1cc2c(c(c(cc2Cl)I)O)nc1,Inactive,0,Activator,12.5893,10,10.796035,164.7999658,1,1,3,33.12,304.9104395,3.409,0,0,126,0
17389543,Cc1c2c(cc(c1C(=O)O)O)C(=O)c3c(C2=O)c(c(c(c3O)O)[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O,Inconclusive,10,Inhibitor,79.4328,12,26.65414,408.3871045,9,9,13,242.51,492.0903907,0.326,0,0.127272727,754,0
17389544,c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N=CN2,Inactive,0,Inactive,,6,21.251242,203.8499022,7,2,3,135.45,294.9488254,0.161,0,0,194,0
17389545,Cc1ccc(cc1)-c2cc(nn2-c3ccc(cc3)S(=O)(=O)N)C(F)(F)F,Inconclusive,10,Inhibitor,50.1187,17,26.709898,299.0095863,4,1,9,86.36,381.0758823,3.892,0,0.05,503,0
17389546,CO/N=C(\c1ccco1)/C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O,Inactive,0,Inactive,,5,31.331312,349.0490455,9,3,10,199.06,424.0688845,-0.803,0,0.111111111,654,0
17389547,c1ccc2c(c1)C=Cc3ccccc3N2C(=O)N,Inactive,0,Inactive,,12,15.396484,218.8189295,3,1,0,46.33,236.094963,2.296,0,0,223,0
17389548,CC(=O)Oc1ccc(cc1)C(c2ccc(cc2)OC(=O)C)c3ccccn3,Inactive,0,Activator,15.8489,18,27.838933,336.4553657,3,0,9,65.49,361.1314081,3.851,0,0.065217391,591,0
17389550,c1n[nH]c2c1c(=O)[nH]cn2,Inactive,0,Inactive,,9,7.970828,101.6548972,2,2,0,74.43,136.0385107,0.629,0,0,79,0
17389551,CC(=O)Nc1ccccc1,Inactive,0,Inactive,,6,11.456863,132.9090291,2,1,2,29.1,135.0684139,1.276,0,0.052631579,92,0
17389552,CCc1c(c(ccc1)CC)N(COC)C(=O)CCl,Inactive,0,Inactive,,6,27.13814,260.6862313,3,0,10,29.54,269.1182566,2.982,0,0.184210526,199,0
17389553,CC(=O)c1c(c(c(cc1)Cl)Cl)Cl,Inactive,0,Inactive,,6,7.684035,167.5454722,1,0,5,17.07,221.9405978,3.765,0,0.058823529,106,0
17389554,CCOP(=S)(OCC)SCSC(C)(C)C,Inconclusive,20,Inhibitor,39.8107,0,35.409347,257.1550993,2,0,13,110.96,288.0441295,4.501,0,0.25,176,0
17389555,CN(C)CCCCl,Inactive,0,Inactive,,0,17.031691,145.0117363,1,0,6,3.24,157.0425048,1.698,0,0.238095238,47,0
17389556,c1c(c(c(c(c1Cl)Cl)Cl)Cl)O,Inactive,0,Inactive,,6,3.866414,150.8010294,0,1,5,20.23,229.8859754,4.104,0,0,89,0
17389557,COc1cc(c(cc1C=O)OC)OC,Inactive,0,Inactive,,6,19.824484,182.8749183,1,0,7,44.76,196.0735589,1.195,0,0.115384615,152,0
17389558,C=CCCCCCCC=C,Inactive,0,Inactive,,0,19.677726,176.2433876,0,0,7,0,138.1408506,5.298,0,0.214285714,122,0
17389559,c1cc(c(cc1Cl)Cl)C=O,Inactive,0,Inactive,,6,6.170828,135.0384198,1,0,3,17.07,173.9639201,2.962,0,0,84,0
17389560,C=CC(=O)OCCO,Inactive,0,Inactive,,0,11.619656,116.1341445,3,1,5,46.53,116.0473441,-0.176,0,0.125,63,0
17389561,Cc1ncc[nH]1,Inactive,0,Inactive,,5,8.539242,71.20454152,1,1,1,28.68,82.05309819,0.198,0,0.083333333,29,0
17389562,Cc1ccc(o1)C,Inactive,0,Inactive,,5,10.661656,92.59321705,0,0,2,13.14,96.05751488,1.181,0,0.133333333,42,0
17389563,CC(=O)Nc1cc(ccc1)O,Inactive,0,Inactive,,6,11.456863,141.6992558,2,2,3,49.33,151.0633285,0.87,0,0.05,103,0
17389564,c1cc(ccc1C(=O)N)[N+](=O)[O-],Inactive,0,Inactive,,6,8.113242,141.5537994,2,1,3,86.23,166.0378421,0.801,0,0,126,0
17389565,c1(c(c(c(c(c1Br)Br)Br)Br)Br)O,Inactive,0,Activator,22.3872,6,7.543207,186.3748532,0,1,6,20.23,483.5944252,5.606,0,0,102,0
17389566,c1cc(cc(c1)Cl)Cl,Inactive,0,Inactive,,6,5.212828,111.5886672,0,0,2,0,145.9690055,3.266,0,0,54,0
17389567,Cc1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-],Inactive,0,Inactive,,6,9.071242,159.1342528,0,1,6,106.51,198.0276713,2.484,0,0.05,134,0
17389568,Cc1ccccc1C=O,Inactive,0,Inactive,,6,9.703656,121.9122689,1,0,2,17.07,120.0575149,2.155,0,0.058823529,67,0
17389569,Cc1ccccc1C#N,Inactive,0,Inactive,,6,8.312449,121.4823437,1,0,1,23.79,117.0578492,2.182,0,0.0625,67,0
17389570,c1ccc(cc1)-c2cc(=O)c3ccccc3o2,Inactive,0,Inactive,,16,13.80607,205.6156358,0,0,1,30.21,222.0680796,4.886,0,0,259,0
17389571,CCOP(=S)(OCC)SCCSCC,Inconclusive,10,Inhibitor,1,0,33.222933,239.8591147,2,0,12,110.96,274.0284795,4.167,0,0.242424242,180,0
17389572,COc1ccc(cc1)OC,Inactive,0,Inactive,,6,14.76407,133.3389543,0,0,4,18.46,138.0680796,1.852,0,0.1,100,0
17389573,C(CCl)CCl,Inactive,0,Inactive,,0,7.399242,90.86654812,0,0,4,0,111.9846556,2.098,0,0.272727273,24,0
17389574,CCOC(=O)C,Inactive,0,Inactive,,0,11.619656,92.6843919,2,0,4,26.3,88.0524295,0.664,0,0.214285714,31,0
17389576,CCN(CC)C(=O)c1cc(ccc1)C,Inactive,0,Inactive,,6,21.522519,202.0929676,2,0,6,20.31,191.1310142,2.852,0,0.161290323,153,0
17389577,CC(CCl)O,Inactive,0,Inactive,,0,8.072449,84.44570705,1,1,4,20.23,94.01854252,0.726,0,0.25,19,0
17389578,CCCCOP(=O)(OCCCC)OCCCC,Inactive,0,Inactive,,0,43.702589,271.0964344,4,0,15,54.57,266.164696,3.36,0,0.272727273,236,0
17389579,CCCCOC(=O)C,Inactive,0,Inactive,,0,15.992484,127.2763612,2,0,6,26.3,116.0837296,1.591,0,0.25,65,0
17389580,c1ccc(cc1)OCCO,Inactive,0,Inactive,,6,12.84807,133.3389543,1,1,4,29.46,138.0680796,1.228,0,0.1,107,0
17389581,c1ccc(cc1)Nc2ccccc2,Inactive,0,Inactive,,12,12.685277,164.7733648,1,1,2,12.03,169.0891494,3.234,0,0,174,0
17389582,c1cc(cc(c1)Cl)[N+](=O)[O-],Inactive,0,Inactive,,6,6.048828,122.3183543,0,0,3,43.14,156.993056,2.536,0,0,80,0
17389583,COc1c(ccc(c1)C=O)O,Inactive,0,Inactive,,6,11.619656,139.4927223,1,1,4,46.53,152.0473441,0.959,0,0.052631579,101,0
17389584,CCOc1c(ccc(c1)C=O)O,Inactive,0,Inactive,,6,13.80607,156.7887069,1,1,5,46.53,166.0629942,1.382,0,0.090909091,126,0
17389585,Cc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-],Inconclusive,20,Inhibitor,19.9526,6,9.071242,150.3440261,0,0,5,86.28,182.0327567,2.032,0,0.052631579,123,0
17389586,c1cc(c(cc1Cl)Cl)Cl,Inactive,0,Inactive,,6,4.539621,126.799735,0,0,3,0,179.9300331,3.888,0,0,67,0
17389587,c1ccc(cc1)C(=O)c2ccccc2,Inactive,0,Inactive,,12,11.89007,177.2263572,1,0,2,17.07,182.0731649,3.576,0,0,183,0
17389588,c1c(cc(c(c1Br)O)Br)Br,Inactive,0,Inactive,,6,7.149621,147.8076153,0,1,4,20.23,327.773401,4.01,0,0,76,0
17389589,c1ccc(cc1)OC(=O)c2ccccc2O,Inconclusive,10,Inhibitor,50.1187,12,13.80607,194.8068106,1,1,4,46.53,214.0629942,3.547,0,0,238,0
17389590,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,Inactive,0,Inactive,,6,47.289866,422.3822443,4,0,20,52.6,390.2770097,9.146,0,0.242424242,834,0
17389591,CCCCCCCCO,Inactive,0,Inactive,,0,19.677726,155.7145624,1,1,8,20.23,130.1357652,3.127,0,0.296296296,96,0
17389593,C(CCC#N)CC#N,Inactive,0,Inactive,,0,10.065656,123.7800521,2,0,3,47.58,108.0687483,0.228,0,0.25,74,0
17389595,CCCCCCO,Inactive,0,Inactive,,0,15.304898,121.1225932,1,1,6,20.23,102.1044651,1.989,0,0.285714286,54,0
17389597,CCOCCOC(=O)C,Inactive,0,Inactive,,0,17.908484,136.0665879,3,0,7,35.53,132.0786442,0.474,0,0.238095238,87,0
17389598,C1OCOCO1,Inactive,0,Inactive,,0,12.307242,74.45863398,3,0,0,27.69,90.03169405,-0.159,0,0.25,36,0
17389599,c1ccncc1,Inactive,0,Inactive,,6,6.786035,74.86730724,1,0,0,12.89,79.04219916,0.77,0,0,36,0
17389601,Cc1cnccc1,Inactive,0,Inactive,,6,8.972449,92.16329186,1,0,1,12.89,93.05784922,0.996,0,0.071428571,45,0
17389602,C1CCC(CC1)O,Inactive,0,Inactive,,0,13.118484,108.7661345,1,1,1,20.23,100.088815,1.329,0,0.315789474,45,0
17389603,CC(C)CC(=O)C,Inconclusive,10,Inhibitor,15.8489,0,14.076484,118.4861345,1,0,5,17.07,100.088815,1.515,0,0.263157895,38,0
17389604,C#CCO,Inactive,0,Inactive,,0,4.372828,63.96172188,1,1,1,20.23,56.02621475,-0.231,0,0.125,14,0
17389606,CCC#N,Inactive,0,Inactive,,0,6.126035,66.16825538,1,0,1,23.79,55.04219916,0.284,0,0.222222222,14,0
17389607,CCCBr,Inactive,0,Inactive,,0,8.942449,79.72803156,0,0,3,0,121.9731123,2.094,0,0.272727273,14,0
17389608,CC(C)COC(=O)C=C,Inactive,0,Inactive,,0,15.992484,141.9358871,2,0,6,26.3,128.0837296,1.611,0,0.19047619,74,0
17389609,c1cc(ccc1O)Cl,Inactive,0,Inactive,,6,5.886035,105.1678261,0,1,2,20.23,128.0028925,2.238,0,0,58,0
17389610,Cc1ccc(cc1)C,Inactive,0,Inactive,,6,10.93207,115.7585009,0,0,2,0,106.0782503,2.896,0,0.111111111,58,0
17389611,c1cc(ccc1N)Br,Inactive,0,Inactive,,6,7.189242,111.4469108,1,1,2,26.02,170.9683613,2.003,0,0,58,0
17389612,Cc1cc(c(cc1)O)C,Inactive,0,Inactive,,6,10.93207,124.5487276,0,1,3,20.23,122.0731649,2.279,0,0.105263158,67,0
17389613,c1cc(ccc1C=O)Cl,Inactive,0,Inactive,,6,6.844035,119.827352,1,0,2,17.07,140.0028925,2.34,0,0,77,0
17389614,CN(C)Cc1ccccc1,Inactive,0,Inactive,,6,16.191691,144.0512457,1,0,4,3.24,135.1047994,1.773,0,0.130434783,92,0
17389615,c1ccc(cc1)Oc2ccccc2,Inactive,0,Inactive,,12,12.84807,162.5668313,0,0,2,9.23,170.0731649,3.503,0,0,174,0
17389616,C1CCC(=NO)CC1,Inactive,0,Inactive,,0,12.025277,117.126436,0,1,1,32.59,113.084064,1.163,0,0.263157895,60,0
17389617,CNc1ccccc1,Inactive,0,Inactive,,6,10.498863,109.4592765,1,1,2,12.03,107.0734993,1.668,0,0.058823529,60,0
17389618,CCN(CC)CCO,Inactive,0,Inactive,,0,18.378105,132.1193534,2,1,7,23.47,117.1153641,0.2,0,0.260869565,54,0
17389619,Cc1ccc(cc1)N(C)C,Inactive,0,Inactive,,6,16.191691,144.0512457,1,0,4,3.24,135.1047994,2.668,0,0.130434783,88,0
17389620,Cc1cc(ccc1)[N+](=O)[O-],Inactive,0,Inactive,,6,8.908449,124.4032712,0,0,3,43.14,137.0476785,2.351,0,0.058823529,80,0
17389621,CC(C)c1ccccc1,Inconclusive,10,Inhibitor,1.5849,6,13.118484,133.0544855,0,0,3,0,120.0939004,3.427,0,0.142857143,69,0
17389622,c1cc(c(cc1Cl)Cc2c(ccc(c2)Cl)O)O,Active,80,Inhibitor,28.1838,12,11.77207,219.0751782,0,2,6,40.46,268.0057849,4.209,0,0.037037037,230,0
17389623,c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])N,Inactive,0,Inactive,,6,7.318035,144.0448017,1,1,5,112.3,183.0280056,1.847,0,0,123,0
17389624,CC/C(=N/O)/C,Inactive,0,Inactive,,0,9.838863,94.89092541,0,1,4,32.59,87.06841391,0.681,0,0.2,29,0
17389625,C(C(CBr)Br)O,Inactive,0,Inactive,,0,9.139242,107.8018772,1,1,5,20.23,215.878539,1.581,0,0.25,29,0
17389626,c1cc(c(cc1N)Cl)Cl,Inactive,0,Inactive,,6,5.646035,122.5854274,1,1,3,26.02,160.9799045,2.449,0,0,67,0
17389627,c1ccc(c(c1)N)Cl,Inactive,0,Inactive,,6,6.319242,107.3743596,1,1,2,26.02,127.0188769,1.827,0,0,54,0
17389628,Cc1ccccc1O,Inactive,0,Inactive,,6,8.745656,107.252743,0,1,2,20.23,108.0575149,1.842,0,0.0625,54,0
17389629,Cc1ccccc1C,Inactive,0,Inactive,,6,10.93207,115.7585009,0,0,2,0,106.0782503,2.896,0,0.111111111,54,0
17389630,CCN(CC)c1ccccc1,Inactive,0,Inactive,,6,18.378105,161.3472304,1,0,5,3.24,149.1204495,3.077,0,0.153846154,101,0
17389631,c1ccc2c(c1)cccn2,Inactive,0,Inactive,,10,8.972449,115.5218696,1,0,0,12.89,129.0578492,2.125,0,0,90,0
17389632,c1ccc(c(c1)[N+](=O)[O-])O,Inactive,0,Inactive,,6,6.722035,115.8975133,0,1,3,63.37,139.026943,2.366,0,0,76,0
17389633,CCCCOC(=O)c1ccccc1C(=O)OCCCC,Inconclusive,10,Inhibitor,79.4328,6,29.798554,284.0143673,4,0,12,52.6,278.1518092,4.594,0,0.19047619,370,0
17389634,CCOC(=O)c1ccccc1C(=O)OCC,Inactive,0,Inactive,,6,21.052898,214.8304288,4,0,8,52.6,222.0892089,2.74,0,0.133333333,210,0
17389635,Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](CO)O)O)O,Inactive,0,Inactive,,14,29.06014,332.8920114,6,5,11,161.56,376.1382844,0.576,0,0.14893617,490,0
17389637,CCC(C)(C)c1ccc(cc1)O,Inactive,0,Inactive,,6,17.491312,176.4366815,0,1,6,20.23,164.1201151,4.002,0,0.178571429,124,0
17389638,CC(=O)OC,Inactive,0,Inactive,,0,9.433242,75.38840728,2,0,3,26.3,74.03677943,0.241,0,0.181818182,19,0
17389639,CCC(C)O,Inactive,0,Inactive,,0,10.93207,86.5306239,1,1,4,20.23,74.07316494,0.742,0,0.266666667,19,0
17389641,CC(C)CO,Inactive,0,Inactive,,0,10.93207,86.5306239,1,1,4,20.23,74.07316494,0.579,0,0.266666667,19,0
17389642,CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,Inconclusive,10,Inhibitor,50.1187,0,62.569073,401.2430223,7,0,24,82.26,398.2433402,2.79,0,0.276923077,593,0
17389643,CC(Cl)(Cl)Cl,Inactive,0,Inactive,,0,4.539621,88.78163126,0,0,4,0,131.9300331,2.469,0,0.25,12,0
17389644,CCCCCO,Inactive,0,Inactive,,0,13.118484,103.8266085,1,1,5,20.23,88.088815,1.42,0,0.277777778,38,0
17389645,CCCCO,Inactive,0,Inactive,,0,10.93207,86.5306239,1,1,4,20.23,74.07316494,0.851,0,0.266666667,24,0
17389646,CO,Inactive,0,Inactive,,0,4.372828,34.64267003,1,1,1,20.23,32.02621475,-0.499,0,0.166666667,2,0
17389647,c1ccc(c(c1)C(=O)N)O,Inactive,0,Inactive,,6,7.950449,124.4032712,2,2,2,63.32,137.0476785,1.361,0,0,76,0
17389648,Cc1c(ccc(c1)O)Cl,Inactive,0,Inactive,,6,8.072449,122.4638107,0,1,3,20.23,142.0185425,2.464,0,0.0625,67,0
17389649,c1c(c(c(c(c1Cl)Cl)Cl)O)Cl,Inactive,0,Inactive,,6,3.866414,150.8010294,0,1,5,20.23,229.8859754,4.104,0,0,89,0
17389650,c1ccc(cc1)C(=O)N,Inactive,0,Inactive,,6,7.950449,115.6130445,2,1,1,43.09,121.0527638,0.909,0,0,69,0
17389651,C(#N)C(Cl)(Cl)Cl,Inactive,0,Inactive,,0,1.92,94.50547407,1,0,3,23.79,142.909632,1.141,0,0.166666667,24,0
17389652,CCCCCCCCCCCCCC(=O)O,Inactive,0,Inactive,,0,31.567796,265.6442382,2,1,14,37.3,228.2089301,6.432,0,0.295454545,321,0
17389653,CCC=O,Inactive,0,Inactive,,0,7.517242,66.59818058,1,0,2,17.07,58.04186481,0.587,0,0.2,14,0
17389654,CCCCC=O,Inactive,0,Inactive,,0,11.89007,101.1901498,1,0,4,17.07,86.07316494,1.725,0,0.25,38,0
17389655,CCCCCCCC(=O)O,Inactive,0,Inactive,,0,18.449312,161.8683304,2,1,8,37.3,144.1150298,3.018,0,0.269230769,111,0
17389656,CCCCCCCCCCCCCCCCCC(=O)O,Inactive,0,Inactive,,0,40.313452,334.8281767,2,1,18,37.3,284.2715304,8.708,0,0.303571429,521,0
17389657,C([N+](=O)[O-])(Br)Br,Active,41,Inhibitor,50.1187,0,4.929207,90.36043619,0,0,4,43.14,216.8374025,1.912,0,0.142857143,24,0
17389658,CC(C)C=O,Inactive,0,Inactive,,0,9.703656,83.8941652,1,0,3,17.07,72.05751488,0.88,0,0.230769231,19,0
17389659,CCC(C)C(=O)O,Inactive,0,Inactive,,0,11.89007,109.9803765,2,1,5,37.3,102.0680796,1.035,0,0.235294118,36,0
17389660,Cc1ccc(cc1)C(=O)O,Inactive,0,Inactive,,6,9.703656,130.7024956,2,1,3,37.3,136.0524295,2.074,0,0.055555556,88,0
17389661,Cc1cccc(c1)C(=O)O,Inactive,0,Inactive,,6,9.703656,130.7024956,2,1,3,37.3,136.0524295,2.074,0,0.055555556,80,0
17389662,C(CCC(=O)O)CC(=O)O,Inactive,0,Inactive,,0,12.84807,142.2203559,4,2,7,74.6,146.0579088,0.006,0,0.2,100,0
17389663,CCCCCCC(=O)O,Inactive,0,Inactive,,0,16.262898,144.5723458,2,1,7,37.3,130.0993797,2.449,0,0.260869565,87,0
17389664,CCCCCCC=O,Inactive,0,Inactive,,0,16.262898,135.7821191,1,0,6,17.07,114.1044651,2.863,0,0.272727273,74,0
17389665,CCCCCCCCCCCC(=O)O,Inactive,0,Inactive,,0,27.194968,231.0522689,2,1,12,37.3,200.17763,5.294,0,0.289473684,239,0
17389666,CC(=O)C(=O)C,Inactive,0,Inactive,,0,8.475242,90.0479332,2,0,3,34.14,86.03677943,-0.164,0,0.166666667,24,0
17389667,C(#N)C(Cl)Cl,Inactive,0,Activator,63.0957,0,2.593207,79.2944063,1,0,2,23.79,108.9486044,0.682,0,0.166666667,19,0
17389668,CCCCCCCCCC(=O)O,Inactive,0,Inactive,,0,22.82214,196.4602997,2,1,10,37.3,172.1463299,4.156,0,0.28125,169,0
17389669,c1ccc(c(c1)O)Cl,Inactive,0,Inactive,,6,5.886035,105.1678261,0,1,2,20.23,128.0028925,2.238,0,0,54,0
17389670,C(=C/C(=O)O)\C(=O)O,Inactive,0,Inactive,,0,6.288828,104.9919279,4,2,4,74.6,116.0109586,-0.416,0,0,56,0
17389671,C(=C\C(=O)O)\C(=O)O,Inactive,0,Inactive,,0,6.288828,104.9919279,4,2,4,74.6,116.0109586,-0.416,0,0,56,0
17389672,CCC(=O)C,Inactive,0,Inactive,,0,9.703656,83.8941652,1,0,3,17.07,72.05751488,0.438,0,0.230769231,19,0
17389673,CCCC=O,Inactive,0,Inactive,,0,9.703656,83.8941652,1,0,3,17.07,72.05751488,1.156,0,0.230769231,24,0
17389674,C(Cl)Br,Inactive,0,Inactive,,0,3.896414,60.34713007,0,0,2,0,127.9028398,1.857,0,0.2,6,0
17389675,C(C#N)Br,Inactive,0,Inactive,,0,4.136414,68.15588974,1,0,1,23.79,118.9370612,0.606,0,0.166666667,14,0
17389676,C(C(=O)O)Br,Inactive,0,Inactive,,0,5.527621,77.37604163,2,1,3,37.3,137.9316414,0.495,0,0.125,19,0
17389677,c1ccc(cc1)CC#N,Inactive,0,Inactive,,6,8.312449,121.4823437,1,0,1,23.79,117.0578492,1.56,0,0.0625,81,0
17389678,c1ccc(cc1)C#N,Inactive,0,Inactive,,6,6.126035,104.1863591,1,0,0,23.79,103.0421992,1.745,0,0,60,0
17389679,c1ccc(c(c1)C(=O)O)C(=O)O,Inactive,0,Inactive,,6,8.475242,145.6464903,4,2,4,74.6,166.0266087,1.252,0,0,98,0
17389680,CC(=O)C,Inactive,0,Inactive,,0,7.517242,66.59818058,1,0,2,17.07,58.04186481,0.185,0,0.2,9,0
17389683,C[C@H]1CCCC(=O)CCC/C=C/c2cc(cc(c2C(=O)O1)O)O,Inconclusive,20,Inhibitor,39.8107,6,27.882554,312.4036459,3,2,3,83.83,318.1467238,3.396,0,0.177777778,392,0
17389684,c1cc(c(cc1[N+](=O)[O-])OCCO)NCCO,Inactive,0,Inactive,,6,19.136898,213.6586654,3,3,10,104.86,242.0902715,0.057,0,0.129032258,233,0
17389685,Cc1ccccc1C,Inactive,0,Inactive,,6,10.93207,115.7585009,0,0,2,0,106.0782503,2.896,0,0.111111111,54,0
17389686,C=C(Cl)Cl,Inactive,0,Inactive,,0,3.026414,70.93410479,0,0,2,0,95.95335542,1.933,0,0,9,0
17389687,C=CC1CCC=CC1,Inactive,0,Inactive,,0,13.118484,129.2949596,0,0,1,0,108.0939004,3.605,0,0.2,60,0
17389688,CC(=O)OC=C,Inactive,0,Inactive,,0,9.433242,90.0479332,2,0,3,26.3,86.03677943,0.694,0,0.083333333,31,0
17389689,C(=O)(N)N,Inactive,0,Inactive,,0,4.010828,53.99973174,3,2,0,69.11,60.03236275,-1.686,0,0,9,0
17389690,CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC,Inactive,0,Inactive,,0,69.939557,478.6482499,4,0,27,54.57,434.3524967,9.372,0,0.3,588,0
17389691,C(CCl)OP(=O)(OCCCl)OCCCl,Inactive,0,Inactive,,0,28.564484,212.95373,4,0,12,54.57,283.9538785,1.605,0,0.230769231,153,0
17389692,Cc1cc(c(cc1C)N)C,Inactive,0,Inactive,,6,13.551691,144.0512457,1,1,4,26.02,135.1047994,2.305,0,0.130434783,80,0
17389693,Cc1ccc(cc1)OP(=O)(Oc2ccc(cc2)C)Oc3ccc(cc3)C,Active,81,Inhibitor,19.9526,18,37.143347,333.2627916,1,0,9,54.57,368.1177458,6.372,0,0.063829787,508,0
17389694,C(C(CCl)Cl)Cl,Inactive,0,Inactive,,0,6.726035,106.0776159,0,0,5,0,145.9456832,2.379,0,0.272727273,29,0
17389695,c1c(cc(c(c1Cl)O)Cl)Cl,Inactive,0,Inactive,,6,4.539621,135.5899617,0,1,4,20.23,195.9249478,3.482,0,0,76,0
17389696,C(F)(Cl)(Cl)Cl,Inactive,0,Inactive,,0,2.463,77.55320549,0,0,4,0,135.9049613,2.727,0,0.2,12,0
17389697,C(=C(Cl)Cl)Cl,Inactive,0,Inactive,,0,2.353207,86.14517256,0,0,3,0,129.9143831,2.642,0,0,19,0
17389698,C(C(Cl)Cl)Cl,Inactive,0,Inactive,,0,4.539621,88.78163126,0,0,4,0,131.9300331,2.158,0,0.25,19,0
17389699,c1c(cc(c(c1Cl)N)Cl)Cl,Inactive,0,Inactive,,6,4.972828,137.7964952,1,1,4,26.02,194.9409322,3.071,0,0,76,0
17389700,C(=O)(C(Cl)(Cl)Cl)O,Inactive,0,Inactive,,0,3.311207,103.725626,2,1,5,37.3,161.9042123,1.03,0,0.125,29,0
17389701,CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,Inactive,0,Inactive,,0,63.28235,520.3800277,6,0,29,78.9,470.3607393,9.634,0,0.289156627,940,0
17389702,C(Br)(Br)Br,Inactive,0,Inactive,,0,4.963207,83.70330026,0,0,3,0,249.7628363,3.088,0,0.2,9,0
17389703,c1ccc(cc1)-c2nc3c(nc2N)nc(nc3N)N,Inconclusive,10,Inhibitor,28.1838,16,15.325277,202.22455,7,3,4,129.62,253.1075934,0.642,0,0,307,0
17389704,C=C1C(C2(C(C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)(CCl)CCl,Active,61,Inhibitor,15.8489,0,12.105656,275.855471,0,0,10,0,407.8134217,4.521,0,0.307692308,166,0
17389705,Cc1ccccc1N,Inactive,0,Inactive,,6,10.69207,133.226803,1,1,2,26.02,143.050177,1.943,0,0.052631579,54,0
17389706,Cc1ccccc1,Inactive,0,Inactive,,6,8.745656,98.46251628,0,0,1,0,92.06260026,2.459,0,0.066666667,45,0
17389707,CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C,Inactive,0,Inactive,,6,28.431726,249.1792053,5,2,7,83.65,270.1038134,2.184,0,0.138888889,318,0
17389709,C(=S)(N)N,Inactive,0,Inactive,,0,4.192828,63.7185291,2,2,2,84.13,76.00951913,-0.801,0,0,9,0
17389710,C(=S)(N)NN,Inactive,0,Inactive,,0,4.626035,74.71528931,3,3,3,96.16,91.02041816,-1.23,0,0,19,0
17389711,c1cc(ccc1N)Sc2ccc(cc2)N,Inactive,0,Inactive,,12,14.078484,194.2791491,2,2,4,77.34,216.0721194,2.583,0,0,240,0
17389712,c1c(cc(c(c1Cl)O)Sc2cc(cc(c2O)Cl)Cl)Cl,Inactive,0,Activator,79.4328,12,10.519242,250.7103531,0,2,8,65.76,353.8842612,5.893,0,0,260,0
17389713,Cc1cc(c(cc1Sc2cc(c(cc2C)O)C(C)(C)C)C(C)(C)C)O,Active,40,Inhibitor,39.8107,12,35.07621,362.8259283,0,2,14,65.76,358.1966512,7.069,0,0.181818182,418,0
17389714,c1ccc2c(c1)[nH]c(n2)-c3cscn3,Inactive,0,Inactive,,14,13.232449,147.4274813,2,1,1,69.81,201.0360682,2.174,0,0,177,0
17389715,Cn1c2c(c(=O)n(c1=O)C)[nH]cn2,Inactive,0,Inactive,,9,16.601656,145.0370931,1,1,2,72.68,180.0647255,1.677,0,0.095238095,122,0
17389716,C([N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],Inactive,0,Inactive,,0,5.024,129.615463,0,0,8,172.56,195.971613,0.797,0,0.076923077,76,0
17389717,CN(C)C(=S)SSC(=S)N(C)C,Active,41,Inhibitor,44.6684,0,21.638484,203.0890657,2,0,9,121.26,239.9883324,1.548,0,0.166666667,122,0
17389718,C(O)[P+](CO)(CO)CO,Inactive,0,Inactive,,0,49.588968,327.6835044,12,8,18,250.48,406.0463705,-6.596,0,0.170212766,48,0
17389719,C1CCOC1,Inactive,0,Inactive,,0,10.661656,74.1741652,1,0,0,9.23,72.05751488,0.526,0,0.307692308,20,0
17389720,COP(=O)(OC)O/C(=C\Cl)/c1cc(c(cc1Cl)Cl)Cl,Inactive,0,Inactive,,6,25.704863,263.5464427,4,0,11,54.57,363.8992561,4.642,0,0.071428571,260,0
17389721,C(=C(Cl)Cl)(Cl)Cl,Inactive,0,Inactive,,0,1.68,101.3562403,0,0,4,0,163.8754107,3.026,0,0,24,0
17389722,C(C(Cl)Cl)(Cl)Cl,Inactive,0,Inactive,,0,3.866414,103.992699,0,0,5,0,165.8910608,2.576,0,0.25,24,0
17389724,CC/C(=C(\c1ccccc1)/c2ccc(cc2)OCCN(C)C)/c3ccccc3,Active,84,Inhibitor,7.0795,18,47.218659,547.85966,8,4,20,144.6,563.2519171,4.891,0,0.115384615,644,0
17389725,COc1ccc(cc1)C(=C(c2ccc(cc2)OC)Cl)c3ccc(cc3)OC,Inactive,0,Inactive,,18,29.125347,351.8118899,0,0,10,27.69,380.1179222,6.414,0,0.0625,560,0
17389726,Cc1c(onc1C)NS(=O)(=O)c2ccc(cc2)N,Inactive,0,Inactive,,11,22.603691,216.9870635,4,2,6,106.6,267.0677623,1.474,0,0.064516129,284,0
17389727,Cc1cc(nc(n1)NS(=O)(=O)c2ccc(cc2)N)C,Inactive,0,Inactive,,12,24.420898,233.8531229,6,2,6,106.35,278.0837467,0.963,0,0.060606061,306,0
17389728,CCN(CC)C(=S)SCC(=C)Cl,Active,40,Inhibitor,39.8107,0,21.124898,204.8772944,1,0,9,60.63,223.0256191,2.745,0,0.192307692,120,0
17389729,C1CC(=O)OC1=O,Inactive,0,Inactive,,0,8.204828,86.4817012,3,0,0,43.37,100.016044,-0.439,0,0.181818182,42,0
17389730,C1C(O1)c2ccccc2,Inactive,0,Inactive,,6,10.661656,112.1922689,1,0,1,12.53,120.0575149,1.623,0,0.117647059,79,0