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CCc1cc(cc(c1c1c(O)n2n(c1=O)CCOCC2)CC)C(=O)O,,,,,0.4444444444444444,1
OC[C@H]1O[C@@H](O[C@H]([C@H](C(=O)N[C@@H]([C@@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCCN=C(N)N)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)OC(=O)N)O,,1,0.09948276036169172,0.8498843282459032,0.9493670886075949,10
ClCCC(=O)N(c1snc2c1cccc2)C,,0,0.5011577478195304,0.22106447440269184,0.7222222222222222,7
CNCCS(=O)(=O)O,,,,,0.2222222222222222,1
Nc1cccc2c1snc2,,1,0.09437205650699834,0.477056514921573,0.5714285714285714,97
COc1nc2c(CBr)cccc2nc1OC,,1,0.15555598144972851,0.34444401855027146,0.5,18
ClCCN(C(=O)NCCS(=O)(=O)N(C)C)N=O,,1,0.0,0.5625,0.5625,12
Cn1ncc(c(c1=O)Cl)N,,0,0.31868131868131866,0.14285714285714285,0.46153846153846156,3
OCC1OC(C(C1O)O)n1cnc2c1nc(nc2N)c1cccc(c1)[N+](=O)[O-],,1,0.0,0.9230769230769231,0.9230769230769231,3
O=CN[C@H]1CC[C@@H](O[C@@H]1C)OC1CCC[C@H](CC)OC(=O)C[C@@H]2C(=C[C@@H]3[C@H]2C=C([C@H]2[C@H]3C[C@@H](C2)OC2O[C@@H](C)[C@@H]([C@H]([C@H]2OC)OCC)OC)C)C(=O)[C@@H]1C,,0,0.8163265306122449,0.0,0.8163265306122449,3
OC(=O)[C@H](O)C.[Na+],,0,0.8333333333333335,0.0,0.8333333333333334,2
CCn1cc(C(=O)O)c(=O)c2c1nc(C)cc2,,1,0.04834947148577818,0.3916505285142218,0.44,8
OCCOC(=O)C=C,,0,0.75,0.0,0.75,2
OC(C(F)(F)F)C(F)(F)F,,,,,0.16666666666666666,0
OC(=O)c1ccccc1O,,0,0.8888888888888888,0.0,0.8888888888888888,4
O[C@@H]1[C@@H]2C[C@@]34[C@@H]5[C@H]1[C@@]1(C(=C2O)C(=O)c2c(C1=O)c(O)c(cc2O)C)C[C@@H]([C@H]5O)C(=C3C(=O)c1c(C4=O)c(O)c(cc1O)C)O,,0,0.782608695652174,0.0,0.782608695652174,3
[O-][N+](=O)c1cnc(n1C)C(c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)O,,0,0.5807200929152149,0.2764227642276423,0.8571428571428571,3
NNc1nnc(c2c1cccc2)NN,,1,0.0,0.7,0.7,2
CN(N)C,,,,,0.16666666666666666,0
OC1C=Cc2c(C1O)ccc1c2cccn1,,1,0.17638353803597853,0.45519540933244257,0.631578947368421,7
C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CO,,0,0.5454545454545454,0.0,0.5454545454545454,2
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,,1,0.20924026731675957,0.3697071011042931,0.5789473684210527,7
OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)O)C(=O)CCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O,,0,0.6388888888888888,0.0,0.6388888888888888,2
CCCC(=O)OCC,,0,0.6363636363636364,0.0,0.6363636363636364,3
CCCCCCCCCCCCCCCC(=O)OCC1(O)CC23CC1CCC3C1(C(CC2)c2ccoc2C=C1)C,,0,0.2903225806451613,0.0,0.2903225806451613,19
CCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCCCC/C=C/CCCCCCCC,,0,0.6666666666666666,0.0,0.6666666666666666,3
CCOC1=CC(c2ccccc2)(c2ccccc2)N(c2c1cccc2)O,,0,0.38095238095238093,0.0,0.38095238095238093,4
ONc1ccccc1c1ccccc1,,1,0.20930232558139533,0.7906976744186046,1.0,4
Nc1cc(N)c(cc1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O)/N=N/c1ccc(cc1)S(=O)(=O)O,,1,0.0,1.0,1.0,4
CNC(=O)NO,,0,0.26293993218708495,0.1656314963843436,0.42857142857142855,11
O=Nc1cc2OCOc2cc1O,,0,0.35521101113967446,0.061455655526992295,0.4166666666666667,5
C=CC(=O)OCCOCCOC(=O)C=C,,0,0.75,0.0,0.75,2
NCC(=O)O.Cl,,0,0.8000000000000002,0.0,0.8,8
O=C(c1ccccc1C(=O)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F)NC(CS(=O)(=O)C)(C)C,,0,0.47625129616119805,0.3858176693560433,0.8620689655172413,4
O=CC(=O)C,,1,0.11851851851851851,0.2148148148148148,0.3333333333333333,5
CC/C(=C(\c1ccc(cc1)O)/CC)/c1ccc(cc1)O,,0,0.44159818347832824,0.12983038795024318,0.5714285714285714,69
ClC([C@H]1OC1)(Cl)Cl,,1,0.0,0.2857142857142857,0.2857142857142857,13
Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)CC(SCC)C)\CC,,0,0.2867209865668355,0.23179753195168298,0.5185185185185185,3
c1cc(cc(c1)c1ccccc1)c1ccccc1,,1,0.16799999999999998,0.832,1.0,24
[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)C(=O)O)cccc1,,1,0.0,0.7391304347826086,0.7391304347826086,3
NC(=N)c1ccc2c(c1)[nH]c(c2)C(=N)N,,0,0.6,0.0,0.6,2
CCOP(=S)(Oc1ccc(cc1)S(=O)C)OCC,,0,0.29515380206150166,0.14929064238294282,0.4444444444444444,13
ON=C1CCCCC1,,0,0.2222222222222222,0.0,0.2222222222222222,2
COc1ccc(cc1)N=O,,1,0.172145685672442,0.37330885978210343,0.5454545454545454,96
c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)cc2,,1,0.06008781099728203,0.9399121890027179,1.0,73
ONc1ccc(cc1)N=O,,1,0.04714505210885889,0.4074004024365957,0.45454545454545453,42
CC[C@@H](CN)O,,1,0.1691275167785235,0.2058724832214765,0.375,6
O=NN1CCN([C@H](C1)C)N=O,,1,0.0,0.7500000000000001,0.75,2
CC(=O)OCc1ccc2c3c1ccc1c3c(cc2)ccc1,,1,0.07169578094428565,0.6425899333414287,0.7142857142857143,9
Nc1ccc2c3c1-c1ccccc1-c3ccc2,,1,0.08575976993786268,0.9142402300621373,1.0,27
Cc1c(NC)ccc2c1nccn2,,1,0.0,0.6666666666666666,0.6666666666666666,4
c1ccc2c(c1)c1ccc3c4c1c(c2)Cc4ccc3,,1,0.055404402671283694,0.722373375106494,0.7777777777777778,17
CSCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O,,0,0.7619047619047619,0.0,0.7619047619047619,4
OC(=O)C(c1ccc2c(c1)[nH]c1c2cc(cc1)Cl)C,,1,0.385541355629752,0.614458644370248,1.0,77
Cn1nc(c(c1)C(=O)Nc1cccc2c1[C@H]1CC[C@@H]2[C@H]1C(O)(C)C)C(F)F,,0,1.0,0.0,1.0,3
Oc1ccccc1c1ccccc1,1,1,0.2621232015713062,0.7378767984286938,1.0,24
C[C@H]([C@@H](CCl)Br)Br,,1,0.1756802433665709,0.824319756633429,1.0,9
CCCCCC[C@@H](OC(=O)C)C/C=C\CCCCCCCC(=O)OC,,0,1.0,0.0,1.0,2
CCCCCN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,1.0,1.0,2
Brc1nn(c(c1)c1nc(=O)c2c([nH]1)c(C)cc(c2)C(=O)O)c1ncccc1Cl,,0,0.375,0.0,0.375,6
CN(CCCNc1c2ccccc2nc2c1cccc2)C,,1,0.0,0.6842105263157896,0.6842105263157895,11
O=C(Nc1ccc(cc1)O)CC(=O)C,,0,0.6923076923076923,0.0,0.6923076923076923,2
O=[S@@]1OC[C@H]2[C@H](CO1)[C@]1(C([C@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,,0,1.0,0.0,1.0,6
Clc1ccc2c(c1)nc([nH]2)N,,0,0.3515240260560984,0.263860589328517,0.6153846153846154,72
CC(N(C(=O)NC(C)(C)C)C(=O)Nc1ccccc1)C,,0,0.5882352941176471,0.0,0.5882352941176471,22
COc1cccc2c1OC1(C2(C)OO1)C,,1,0.0,0.6875,0.6875,2
N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,,0,0.5469114354462602,0.09594570741088268,0.6428571428571429,7
Oc1nnc(c(n1)O)C,,1,0.14150943396226415,0.27515723270440257,0.4166666666666667,2
OCCN(c1ccc(c(c1)C)N=Nc1ccc(cc1)N)CCO,,0,0.6,0.0,0.6,2
NCCCN(C)C,,0,0.4285170027414908,0.07148299725850923,0.5,12
O=C1c2ccccc2-c2c(C1=O)c1ccccc1cc2,,1,0.1770565237100795,0.5229434762899206,0.7,207
c1ccc2-c3c4c(-c2c1)ccc1c4c(cc3)C=C1,,1,0.0,0.8,0.8,7
O=C(c1ccccc1)Nc1cccc2c1C(=O)c1c(C2=O)c(Cl)ccc1,,1,0.21291883048528862,0.3325357149692568,0.5454545454545454,67
CNc1ccc2c(c1C)nc(cn2)C,,1,0.16323354019689099,0.836766459803109,1.0,5
Nc1ccc2c(c1)[n+](C)c1c(c2)ccc(c1)N,,1,0.0,0.8333333333333334,0.8333333333333334,10
CN(CCCNc1c2ccccc2nc2c1c(ccc2N(CCOC(=O)C)CCOC(=O)C)[N+](=O)[O-])C,,1,0.0,0.7666666666666667,0.7666666666666667,11
Nc1c(N=Nc2ccc(cc2)c2ccc(cc2)N=Nc2cc(c3c(c2N)cccc3)S(=O)(=O)O)cc(c2c1cccc2)S(=O)(=O)O,,1,0.3669178897262991,0.633082110273701,1.0,5
Cc1nc(C)cc(c1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)n(c1=O)O,,1,0.0,0.7407407407407407,0.7407407407407407,3
OC(=O)Cc1ccc(cc1)[N+](=O)[O-],,0,0.47935103244837757,0.35398230088495575,0.8333333333333334,2
O=C1CCC2=C3C=C[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@@H]4O)C,,0,1.0,0.0,1.0,5
CCCN(C(=O)SCC)CCC,,0,0.6363636363636364,0.0,0.6363636363636364,2
OCC(COP(=O)(O)O)O,,0,0.6841924531399126,0.2158075468600875,0.9,24
COC(C(Cl)Cl)(F)F,,,,,0.14285714285714285,0
NNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],,1,0.0,0.6363636363636364,0.6363636363636364,3
CCCCCCCCCCCCCCCCN,,0,0.84,0.15999999999999998,1.0,5
CC([C@@H]1CC[C@@]2(CC1)OC2)(C)C,,0,0.8100041246390941,0.18999587536090592,1.0,14
Fc1ccc(c2c1nccc2)F,,1,0.0,0.6666666666666666,0.6666666666666666,4
CC(=O)N[C@H](C(=O)O)CSCCCl,,1,0.35375627094325546,0.6462437290567445,1.0,27
CCCCCC,,0,1.0,0.0,1.0,6
CC(OOC(C)(C)C)(C)C,,0,0.4451612903225806,0.15483870967741933,0.6,4
[O-][N+](=O)[C@@H](CC)C,,0,0.3535693889206168,0.1464306110793832,0.5,13
ClCC(F)(F)F,,,,,0.2,0
O/C=C\1/C[C@@]2(C)[C@H](CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@@H]1CC[C@]2(C)O)C,,0,0.829350429805598,0.17064957019440188,1.0,26
CCC/C=C(/C=O)\CC,,0,0.5622148129336686,0.4377851870663313,1.0,9
COc1cc(cc(c1OC)OC)C1OCC2C1COC2c1cc(OC)c(c(c1)OC)OC,,0,0.19947344579224843,0.11302655420775158,0.3125,16
OC1C(O)c2ccc3c4c2c2=C1c1ccccc1-c2cc4ccc3,,1,0.056234915660178755,0.3528559934307303,0.4090909090909091,234
CC(c1c(N)ccc2-c3c(Cc12)cccc3)C,,1,0.14009962640099627,0.5027575164561466,0.6428571428571429,5
O=C(NC(C)(C)C)/C=C/c1ccc(o1)[N+](=O)[O-],,1,0.0,0.7058823529411765,0.7058823529411765,9
[O-][N+](=O)c1cc2cc(cc(c2c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],,1,0.0,0.7272727272727272,0.7272727272727273,11
O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,,0,0.23809523809523808,0.0,0.23809523809523808,2
C/C(=C\C(=O)OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2CCC2=CC(=O)C=CC12C)/CC/C=C(/CCC=C(C)C)\C,,0,1.0,0.0,1.0,2
NCCS(=O)(=O)O,,0,0.25,0.0,0.25,2
Nc1ccc2c(c1)cns2,,1,0.0990961699955907,0.4723324014329807,0.5714285714285714,77
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(n1)cccc2,,1,0.03826103732905381,0.9617389626709462,1.0,50
ClC(Cl)(Cl)Cl,,,,,0.0,0
CC([N+](=O)[O-])(C)C,,1,0.08876909254267745,0.19694519317160825,0.2857142857142857,13
Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Cl,,0,0.27627162597109484,0.116585516886048,0.39285714285714285,6
NC(=S)N,,0,0.4,0.0,0.4,3
c1ccc2c(c1)cnnc2,,0,0.5555555555555556,0.0,0.5555555555555556,3
C=CC(=O)OCCOCCOCCOCCOC(=O)C=C,,0,0.75,0.0,0.75,2
COC(=O)C(Cc1ccc(cc1)Cl)N,,0,0.23388505777756585,0.08190441590664467,0.3157894736842105,44
OC(=O)C1=NN(C(=O)[C@H]1N=Nc1ccc(cc1)S(=O)(=O)O)c1ccc(cc1)S(=O)(=O)O,,0,0.7499173505660839,0.20008264943391602,0.95,20
Oc1ccc(c2c1cccc2)N=Nc1ccc(cc1)S(=O)(=O)O,,0,0.5452602531600353,0.13895027315575417,0.6842105263157895,9
OC1C=Cc2c(C1O)c(Br)c1c(c2)c2ccccc2cc1,,1,0.14380576883170781,0.48777317853671315,0.631578947368421,9
COCCO,,0,0.37547377237985546,0.2245262276201445,0.6,25
O=Cc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,,1,0.3700440528634361,0.629955947136564,1.0,5
ClN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,,1,0.17385376684813506,0.8261462331518649,1.0,233
Oc1ccc2c(c1)nc([nH]2)N,,0,0.6153846153846154,0.0,0.6153846153846154,2
CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,,,,,0.7777777777777778,1
OC1C(O)C=Cc2c1cccn2,,1,0.10978406603756902,0.42354926729576436,0.5333333333333333,55
CC1CN(C)C2C(C1)c1cc(Br)cc3c1c(C2)cn3CC1CC1,,1,0.2709995071605269,0.7290004928394731,1.0,8
COc1cc(c(cc1N=Nc1c(O)ccc2c1ccc(c2)S(=O)(=O)O)C)S(=O)(=O)O,,0,0.5384615384615384,0.0,0.5384615384615384,2
CC1=CC(O)C2CC1C2(C)C,,0,1.0,0.0,1.0,2
O=C(NCc1ccccc1)CCNNC(=O)c1ccncc1,,1,0.12407766005232726,0.2443433925792517,0.3684210526315789,16
OC[C@H]1O[C@H](C[C@H]1O)n1cc(O)c(nc1=O)N,,0,1.0,0.0,1.0,4
N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cccc1,,1,0.09109066170849088,0.818000247382418,0.9090909090909091,13
O=C(NS(=O)(=O)c1ncccc1C(=O)N(C)C)NC(=O)N,,0,0.7142857142857143,0.0,0.7142857142857143,2
CC[C@H]1C[N@]2CCc3c([C@H]2C[C@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC.Cl.Cl,,0,0.69966586690831,0.2503341330916899,0.95,10
O=C(c1cnccc1C(F)(F)F)NCC(=O)O,,0,0.6111111111111112,0.0,0.6111111111111112,3
OC1C2OC2c2c(C1O)cccn2,,0,0.6428571428571429,0.0,0.6428571428571429,2
OC(=O)CCC(C1CCC2C1(C)CCC1C2C(=O)CC2C1(C)CCC(=O)C2)C,,0,0.64,0.0,0.64,3
Clc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,,1,0.0,0.8235294117647058,0.8235294117647058,8
OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H]([C@@H]([C@@H]3NC(=N)N)O)NC(=N)N)O[C@H]([C@]2(O)C=O)C)[C@@H]([C@@H]([C@H]1O)O)NC,,1,0.17647058823529413,0.823529411764706,1.0,2
CC(=O)O[C@@H]1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4,,1,0.0,1.0,1.0,5
OC(=O)[C@H](CC(=O)c1cccc(c1N)O)N,,0,1.0,0.0,1.0,2
c1ccc2c(c1)c(OC[C@H]1CO1)ns2,,1,0.0,1.0,1.0,7
CC(OC(=O)Cc1ccccc1)C,,0,0.44121227322275697,0.05878772677724296,0.5,14
Nc1ccc2c(c1)nc1c(n2)c(N)ccc1,,1,0.11259842519685041,0.6874015748031497,0.8,8
COc1ccc(cc1)N=[N+](c1ccc(cc1)OC)[O-],,1,0.3724137931034483,0.6275862068965518,1.0,5
O=C1c2cc(ccc2-c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],,1,0.0,0.7857142857142857,0.7857142857142857,5
[O-][N+](=O)C1=Cc2c3c1cccc3c1c(c2)cc2c(c1)cccc2,,1,0.0,1.0,1.0,5
CCCC(=O)Nc1snc2c1ccc(c2)Cl,,0,0.6634709572764218,0.11430682050135592,0.7777777777777778,7
CCCCCCCCCCCCCOC(=O)C[N+](CC)(CC)CC,,0,0.44375847609228897,0.022908190574377693,0.4666666666666667,68
Clc1cc(ccc1/N=N/c1ccc(cc1)CCNCC[N+](C)(C)C)[N+](=O)[O-],,1,0.0939246533755206,0.42459386514299785,0.5185185185185185,107
Nc1ccc(cc1)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)O,,1,0.21136741570864606,0.3600611557199253,0.5714285714285714,49
CC(CC(C)(C)C)(CC(C)(C)C)S,,,,,0.18181818181818182,0
COC(=O)[C@@]1(O[C@@]1(C)[C@@H](C(C)C)O)C(=O)N,,1,0.0,0.5,0.5,7
OC[C@@H]1N[C@@H](Cc2c1[nH]c1c2cccc1)C(=O)O,,0,1.0,0.0,1.0,6
C1CCC2C(C1)c1ccccc1C=C2,,1,0.21997929606625258,0.4050207039337474,0.625,3
COc1cccc(c1)CN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,0.9285714285714286,0.9285714285714286,7
OC(=O)C(=O)O,,0,0.25,0.0,0.25,2
OC[C@H]1O[C@H](C[C@H]1O)n1cc(Br)c(=O)[nH]c1=O,,0,0.781268806565987,0.21873119343401312,1.0,17
OC[C@@H]([C@H]1OC(=O)C(=C1O)O)O.[Na+],,0,0.9230769230769231,0.0,0.9230769230769231,2
OC(=O)CCCCC(=O)O,,0,0.7999999999999999,0.0,0.8,9
ONc1c(C)cccc1C,,1,0.27062065727146317,0.39604600939520346,0.6666666666666666,112
O=C1C2OC2C2c3c1c(O)ccc3C1c3c2ccc(c3C(=O)C2C1O2)O,,0,0.2436427700003121,0.14766157782577488,0.391304347826087,10
O=Nc1ccc(cc1)C(=O)C,,1,0.207959015881343,0.29204098411865703,0.5,39
ClC(C[C@@H]1OC1)(Cl)Cl,,1,0.12701136624530118,0.30156006232612736,0.42857142857142855,30
[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c(cc2)ccc1O,,1,0.025607549331724842,0.8493924506682752,0.875,41
NC(C(=O)O)CCCCNCC(C(=O)O)N,,0,0.3909892849814016,0.14747225348013682,0.5384615384615384,29
O[C@H]1C=Cc2c([C@@H]1O)c1cc3c(nc1cc2)ccc1c3cccc1,,1,0.08145703663478007,0.5707168764086983,0.6521739130434783,8
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC,,0,0.4612603550086028,0.03873964499139717,0.5,52
CC(OC1OC(=O)C(=C1Cl)Cl)C,,1,0.0,0.5384615384615384,0.5384615384615384,2
Fc1ccc2c(c1)sc(n2)C(O)C,,1,0.16312649016264033,0.27437350983735964,0.4375,8
Nc1ccc(c(c1)S(=O)(=O)O)N,,0,0.534201170778648,0.10216246558498837,0.6363636363636364,7
O[I](=O)(=O)=O.NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,,0,0.5797248045921363,0.1895059646386329,0.7692307692307693,9
CCC1=C(C[C@H]2NCCc3c2cc(OC)c(c3)OC)C[C@@H]2[N@@](C1)CCc1c2cc(c(c1)OC)OC,,0,0.7344589753022447,0.2655410246977552,1.0,10
CN(c1ccc2c(c1)ccc([n+]2C)/C=C/c1cc(n(c1C)c1ccccc1)C)C,,1,0.02728294579912149,0.2690133504971748,0.2962962962962963,30
OC(=O)C(c1ccc(cc1)CSc1cnn(c(=O)c1Cl)C(C)(C)C)(C)C,,0,0.21875,0.0,0.21875,2
CN(CCO[C@](c1ccccn1)(c1ccccc1)C)C,,0,0.6539274989108264,0.17940583442250704,0.8333333333333334,17
COc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],,1,0.08781329875285103,0.769329558390006,0.8571428571428571,10
Cc1cccc(c1)[N+](=O)[O-],,1,0.1593048189863443,0.567967908286383,0.7272727272727273,33
O=C/C=C(\CCC=C(C)C)/C,,0,0.9645483177292092,0.035451682270790624,1.0,17
COC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OC)N,,0,0.5462203701214321,0.12044629654523457,0.6666666666666666,5
COP(=O)(OC=C(Cl)Cl)OC,,0,0.14416775884665792,0.10583224115334207,0.25,5
CCC(c1ccc(cc1)C[N+](C)(C)C)CC(c1cccc(c1)C(CC)C)C,,0,0.3416176323984289,0.08695379617299963,0.42857142857142855,12
CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)O)O.[Na+],,0,0.6428571428571429,0.0,0.6428571428571429,2
O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)I)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F,,0,0.5734513713237117,0.18412438625204583,0.7575757575757576,2
Clc1cccc2c1cccc2,,1,0.3548228346456693,0.5201771653543308,0.875,5
CCC(=O)O[C@@]1([C@H](C)C[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2[C@@H](Cl)CC2=CC(=O)C=C[C@]12C)C(=O)COC(=O)CC,,0,0.900739237529116,0.0992607624708841,1.0,5
CC(=O)OCc1ccccc1[N+](=O)[O-],,0,0.4446743929359823,0.24282560706401765,0.6875,3
Cc1ccc(c(c1O)C)C,,0,0.4274195858938353,0.1975804141061647,0.625,69
C/C=C/Cl,,1,0.0,0.2857142857142857,0.2857142857142857,3
[O-][n+]1cccc2c1c(O)ccc2,,1,0.17742493688144226,0.36103660158009615,0.5384615384615384,81
CCCCN(/C(=N/O)/C=O)N=O,,1,0.0,0.5714285714285714,0.5714285714285714,14
Cc1ccc(cc1)C(N)C,,0,0.21681318105608535,0.2117582475153432,0.42857142857142855,100
CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)c1ccccc1,,1,0.0,0.875,0.875,12
COC1(NC(=O)CSCC(C(=O)O)N)C(=O)N2C1SCC(=C2C(=O)O)CSc1nnnn1C,,,,,0.17647058823529413,0
CCCCOC(=O)c1ccccc1N,,0,0.6666666666666666,0.0,0.6666666666666666,10
[O-][N+](=O)c1cc(ccc1S(=O)(=O)O)[N+](=O)[O-],,0,0.6111280024323502,0.15810276679841898,0.7692307692307693,4
CCCCOO,,0,0.4607729362463007,0.11065563518227074,0.5714285714285714,63
Oc1cc2O[C@@H](Cc2c2c1c(=O)c1c(n2C)cccc1)[C@@]1(C)CO1,,1,0.06215487554033141,0.48956926239070303,0.5517241379310345,17
COc1cc2C(=O)c3cc(C)cc(c3C(=O)c2c(c1O)O)O,,1,0.15330668498630004,0.6113991973666412,0.7647058823529411,6
CCSCCOP(=S)(OC)OC,,1,0.3225806451612903,0.34408602150537637,0.6666666666666666,2
OCC=C,,1,0.06666666666666667,0.21904761904761902,0.2857142857142857,4
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc([N+](=O)[O-])c2c1cccc2,,1,0.058263364433994866,0.6560223498517194,0.7142857142857143,11
NC(=O)Nc1nc(C)nc(n1)C(=O)C,,0,0.22429897989574338,0.0534787978820344,0.2777777777777778,6
[O-][N+](=O)c1ccc(cc1)Sc1ccccc1,,1,0.186320937815387,0.5409517894573403,0.7272727272727273,8
CS(=O)(=O)OCCCNCCCOS(=O)(=O)C,,1,0.023772060846501474,0.5317834947090541,0.5555555555555556,15
C/C(=C\C)/C#N,,0,1.0,0.0,1.0,2
OC(=O)CS,,,,,0.8,1
OCc1ccc(cc1)OC,,0,0.25228689036940577,0.24771310963059429,0.5,140
OCC1OC(CC1O)n1cc(C=O)c(=O)[nH]c1=O,,0,0.7883374871719689,0.21166251282803106,1.0,17
c1cccs1,,,,,0.2857142857142857,1
OCC1OC(CC1O)n1cc(I)c(nc1=O)N,,0,0.6190476190476191,0.0,0.6190476190476191,4
ClCc1ccncc1,,0,0.25812155641562023,0.17044987215580826,0.42857142857142855,24
CN(c1ccc(cc1)N=Nc1ccc2c(c1)cn[nH]2)C,,1,0.22732582095457884,0.7726741790454211,1.0,83
Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,,0,0.6623531302996838,0.19478972684317336,0.8571428571428571,14
CCOC(=O)CC(C(=O)O)SP(=S)(OC)OC,,0,0.6875,0.0,0.6875,2
OC(=O)c1cccc2c1nccc2,,0,0.37230590961761295,0.22769409038238703,0.6,5
OC(=O)C(CC(=O)O)CC(=O)O,,1,0.30769230769230765,0.3589743589743589,0.6666666666666666,2
CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSC(=O)c1ccco1.[Na+],,0,0.9705882352941175,0.0,0.9705882352941176,5
CC1CCC2CC1C2(C)C,,0,0.4116657419722787,0.1438898135832769,0.5555555555555556,56
COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,1,,,,1.0,1
OC(=O)CCN[N+](C)(C)C,,0,0.25,0.0,0.25,5
[O-][N+](=O)c1ccc(cc1)c1nc2-c(c([nH]1)N)ncn2,,1,0.0,0.7894736842105263,0.7894736842105263,4
Cc1ccco1,,0,0.2969651366942563,0.14747930775018808,0.4444444444444444,5
O=Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCCC2,,1,0.07715345374163196,0.45617987959170136,0.5333333333333333,69
CN1C[C@@H](O)c2c3[C@H]1Cc1ccccc1-c3c1c(c2)OCO1,,1,0.0,1.0,1.0,5
COC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1Cl)Cl)C(=O)OC(C)C)COC(=O)N,,0,0.4722222222222222,0.0,0.4722222222222222,4
C=CCc1ccc2c(c1)OCO2,,0,0.5070775397720155,0.15958912689465113,0.6666666666666666,4
ONc1cc(NO)c(c(c1)[N+](=O)[O-])C,,1,0.2135547869523393,0.5007309273333751,0.7142857142857143,85
O=C(C(=C)C)OCCOCCOC(=O)C(=C)C,,0,1.0,0.0,1.0,6
O=C(c1csc(c1)[N+](=O)[O-])Nc1ccc(cc1)[N+](=O)[O-],,1,0.0,0.8888888888888888,0.8888888888888888,18
OCCOc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)OCCO)OCCO,,0,0.3549090237590088,0.3117576429076579,0.6666666666666666,9
ClCCN(c1cccc(c1)/C=C/C(=O)OC1CCC2C1(C)CCC1C2CCC2=CC(=O)NCCC12C)CCCl,,1,0.19840794737183248,0.2798529221933849,0.4782608695652174,10
c1ccc2c(c1)cc1c(c2)c2ccc3c(c2cc1)cccc3,,1,0.0849536344600658,0.9150463655399341,1.0,56
CCCCC=O,,0,0.8571428571428571,0.0,0.8571428571428571,3
C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@@H](OC1=O)CC3,,1,0.0,1.0,1.0,4
CSCNc1ccccc1OC,,1,0.10491602401649326,0.3950839759835067,0.5,55
CN=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)C=C1,,0,0.6796422559765946,0.13285774402340542,0.8125,5
c1ccc2c(n1)c1ccc3c(c1cc2)nccc3,,1,0.1432837258584983,0.6344940519192795,0.7777777777777778,10
COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],,0,0.8749999999999999,0.0,0.875,4
Cc1cc2ccccc2c2c1c1ccccc1cc2,,1,0.09584096893001993,0.7041590310699801,0.8,38
OC1C2OC2c2c(C1O)ccc1c2c2ccc3c(c2cc1)cccc3,,1,0.16419320182113054,0.8358067981788695,1.0,39
CNC(=O)Oc1cccc2c1OC(C2O)(C)C,,0,0.631578947368421,0.0,0.631578947368421,2
OC[C@H](CNC(=O)c1c(I)c(N(C(=O)C)C[C@H](CN(c2c(I)c(C(=O)NC[C@@H](CO)O)c(c(c2I)C(=O)NC[C@@H](CO)O)I)C(=O)C)O)c(c(c1I)C(=O)NC[C@@H](CO)O)I)O,,0,1.0,0.0,1.0,2
[O-][N+](=O)c1ccc2c(c1C)cccc2,,1,0.1578654415337721,0.44213455846622773,0.6,15
[O-]S(=O)(=O)[O-].[Cu+2].O.O.O.O.O,,0,0.6028169014084507,0.19718309859154928,0.8,4
Oc1cc2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+],,0,0.7338501466120035,0.18922677646491967,0.9230769230769231,4
CC(=O)Nc1ccc(cc1)/C=N/n1nnc2-c(c1O)ncc2,,1,0.2462916190815638,0.4203750475851028,0.6666666666666666,60
ClCc1ccc(cc1)c1nc2-c(c1)c([nH]cn2)N[C@@H](c1ccccc1)C,,1,0.037288135593220334,0.21271186440677967,0.25,7
CCN(CCCN(C1Cc2c(C1)cccc2)c1ccccc1)CC,,0,0.7088688740465119,0.22446445928682154,0.9333333333333333,13
C=C1C2CCC3C(C1O)(C2)CCC1C3(C)CCCC1(C)C(=O)O,,0,0.5403898915574928,0.15526228235555062,0.6956521739130435,4
[O-][N+](=O)c1cc(N)c(c(c1)N)C,,1,0.0,0.9,0.9,14
Oc1cc(Cl)c(c(c1)Cl)Cl,,0,0.625,0.0,0.625,2
[O-][N+](=O)c1cc2cccc(c2c2c1cccc2)[N+](=O)[O-],,1,0.025253465080107063,0.9747465349198929,1.0,89
Cc1ccc(cc1)Cc1ccccc1,,0,0.6666666666666666,0.0,0.6666666666666666,2
[O-][N+](=O)c1cc(ccc1c1ccccc1)[N+](=O)[O-],,1,0.030145230596191907,0.8865214360704746,0.9166666666666666,92
NC(=O)OC1CO1,,1,0.25,0.75,1.0,2
OC(=O)[C@@H]1N[C@@H](c2ccccc2)c2c(C1)c1ccccc1[nH]2,,0,1.0,0.0,1.0,5
c1ccc(cc1)N=Nc1ccccc1,,1,0.0,1.0,1.0,3
COC(=O)C(Oc1ccc(cc1)c1ccc(cc1)Cl)(C)C,,0,0.47453927463517565,0.11369601948247134,0.5882352941176471,24
NC(C(=O)NCC(=O)O)CS,,1,0.27602244565867357,0.7239775543413265,1.0,19
CCO/N=C(/C1=C(O)CC(CC1=O)(O)C1CCCS(=O)C1)\CCC,,0,0.7083333333333334,0.0,0.7083333333333334,3
OC(=O)c1ccccc1c1c2cc(Br)c(c(c2oc2-c1cc(Br)c(=O)c2Br)Br)O.[Na+].[Na+],,0,0.49796858529455007,0.45657686925090446,0.9545454545454546,9
OCc1cc2ccc3c4c2c(c1)ccc4ccc3,,1,0.4067661094870449,0.482122779401844,0.8888888888888888,7
CN(c1nc(C)c(c(n1)O)C)C,,0,0.5714285714285714,0.0,0.5714285714285714,2
CO/C(=C\C(=O)O)/C(=O)C(=C)C,0,0,0.35714285714285715,0.0,0.35714285714285715,6
c1ccc2c(c1)c1cccc3c1c1c2cccc1cc3,,1,0.12805335556481867,0.8719466444351813,1.0,49
O=c1cc(C)c2c(o1)ccc1c2C2(C)OOC2(O1)C,,1,0.0,0.6521739130434783,0.6521739130434783,2
C=Cc1ccccn1,,0,0.22333306278219267,0.19333360388447401,0.4166666666666667,18
OC/C(=C(/CO)\Br)/Br,,,,,0.14285714285714285,0
Oc1c2cc(N)c(cc2cc(c1N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O,,1,0.30701881122316294,0.32261081840646666,0.6296296296296297,8
O=Nn1cc(c2c1cccc2)CC(C(=O)O)O,,1,0.0,1.0,1.0,2
[O-][N+](=O)c1c(C)c(C(=O)C)c(c(c1C(C)(C)C)[N+](=O)[O-])C,,0,0.5714285714285714,0.0,0.5714285714285714,2
C[C@@H]1N(C(=O)N)C(=O)S[C@H]1c1ccc(cc1)Cl,,0,0.65,0.0,0.65,7
CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,,0,0.4782608695652174,0.0,0.4782608695652174,5
COc1ccc(cc1[O-])[N+](=O)[O-].[Na+],,1,0.10125796872870028,0.47017060269987115,0.5714285714285714,395
Cc1ccc2-c3c4c(-c2c1)cc1ccccc1c4cc1c3cccc1,,1,0.08410728546944123,0.9158927145305586,1.0,45
COS(=O)(=O)OC,,1,0.0,0.2857142857142857,0.2857142857142857,2
Oc1ccc2c(c1)[nH]c1c2CCN=C1C.Cl,,0,0.7,0.0,0.7,2
OC(COc1cccc2c1CC(O)C(C2)O)CNC(C)(C)C,,0,0.7653429602888087,0.23465703971119137,1.0,4
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1c1c(O)cc(c2c1C(=O)c1cc(C)cc(c1C2=O)O)O)O,,1,0.12203080135734796,0.5654691986426521,0.6875,5
OS(=O)(=O)c1ccc(cc1)NN=Nc1ccc(cc1)S(=O)(=O)O,,1,0.0,0.5384615384615384,0.5384615384615384,2
CCCC(=O)OCc1ccccc1[N+](=O)[O-],,0,0.4833248255912881,0.23889739663093418,0.7222222222222222,3
Oc1ccc2c(c1)CCC1C2CCC2(C1CC(C2O)O)C,,0,1.0,0.0,1.0,5
COC(=C1C(=NC(=C(C1c1ccccc1[N+](=O)[O-])C(=O)OC)C)C)O,,0,0.7407407407407407,0.0,0.7407407407407407,2
COC(=O)CC(=O)C,,0,0.4739297190836529,0.07152482637089251,0.5454545454545454,13
Clc1ccc(c(c1Cl)O)Cl,,0,0.6666666666666666,0.0,0.6666666666666666,3
C[C@H](CCc1ccccc1)NC[C@H](c1ccc(c(c1)C(=O)N)O)O,,0,0.35675506280903296,0.03454928501705403,0.391304347826087,20
BrCBr,,,,,0.0,0
[O-][n+]1ncc2c(c1)cccn2,,0,0.6923076923076923,0.0,0.6923076923076923,2
N#N=NCc1ccccc1,,1,0.06870192988250838,0.3312980701174917,0.4,13
CCn1c(N)nc2c1ccc1c2ncc(n1)C,,1,0.0,1.0,1.0,3
CCC(=O)C=C,,1,0.1802575107296137,0.24831391784181486,0.42857142857142855,4
O(Cc1cccc2c1cccc2)C[C@H]1CO1,,1,0.0,1.0,1.0,3
OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1Cl,,1,0.08963929906188645,0.9103607009381135,1.0,24
Cn1nc(c(c1)C(=O)O)C(F)F,,0,0.2916666666666667,0.0,0.2916666666666667,5
CCCCCCCC(=O)O,,0,1.0,0.0,1.0,12
Oc1ncc(cc1S(=O)(=O)C)C(F)(F)F,,0,0.22915031151347107,0.08663916217073944,0.3157894736842105,7
O=NN(c1ccccc1)C,,0,0.27245028617269096,0.22754971382730904,0.5,15
CCCCC(CCCC)(CCC)S,,0,0.46004067354541284,0.03995932645458721,0.5,123
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCC,,1,0.0,0.7222222222222222,0.7222222222222222,9
COc1cc(OC)c(c(c1)n1c(cc(=O)c(c1c1ccc(cc1)F)C)c1ccccc1)Cl,,1,0.0,0.21212121212121213,0.21212121212121213,3
Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N,,1,0.0,1.0,1.0,10
Cc1ccc(c(c1)C)/N=C/N=C/N(c1ccc(cc1C)C)C,,1,0.06422414515048426,0.31077585484951575,0.375,32
CCOC(=O)Nc1cccc2c1nc1-c2c[nH]cc1,,1,0.05281154623561091,0.2950145407209108,0.34782608695652173,31
OC/C=C(\C(=O)OC)/C=C(/C=C(/C=C/C=C(/C(=O)C12OC2C(NC1=O)(O)CCO)\C)\C)\C,,1,0.0,0.8333333333333334,0.8333333333333334,2
C=C1CC[C@H]2C[C@@H]1C2(C)C,,0,0.5,0.0,0.5,5
COc1cc(C=O)c(cc1OC)OC,,0,0.4152806065222485,0.08471939347775148,0.5,24
COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)O)C,,1,0.43105027598185586,0.5689497240181443,1.0,99
CC(=O)C1(C)OC21C=Cc1c(C2=O)cccc1,,0,0.25,0.0,0.25,3
CC(c1ccccc1NC(=O)c1c(C)nn(c1F)C)CC(O)(C)C,,0,0.5958524547167368,0.1241475452832633,0.72,7
CC(OC[C@@H]1OC1)(C)C,,1,0.04053632142394558,0.4039081230204989,0.4444444444444444,51
COc1ccn(c(=O)n1)CC(CN=N#N)O,,1,0.0,0.65,0.65,3
CN(c1ccc(cc1)/N=N/c1ccc(cc1)N(C(=O)C)C)C(=O)C,,1,0.4117647058823529,0.588235294117647,1.0,3
Oc1cc2cccc3c2c2c1=C(O)C14C(c2cc3)(O4)CCCC1,,1,0.05242195756815905,0.22030531515911367,0.2727272727272727,53
CCc1cc(C)cc(c1C1(O)C(=O)N2N(C1=O)CCOCC2)CC,,0,0.7222222222222222,0.0,0.7222222222222222,4
CC(CN(C(=N)N[N+](=O)[O-])N=O)C,,1,0.0,0.6,0.6,4
CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)C(=O)C,,0,1.0,0.0,1.0,3
Clc1ccc(c(c1)Cl)C(Cl)(Cl)Cl,,0,0.4663280181222128,0.13367198187778714,0.6,106
COc1cc(N)c(cc1N)[N+](=O)[O-],,1,0.0,0.6428571428571429,0.6428571428571429,2
CCCCC(COC(=O)c1ccc(cc1)N(N=O)C)CC,,0,0.6470588235294118,0.0,0.6470588235294118,6
Oc1ccc(cc1)/C=N/c1snc2c1cccc2,,1,0.21848448066585746,0.7190155193341425,0.9375,5
OCC1OC(C(C1O)O)n1cnc2c1ncnc2NCc1ccc(cc1)[N+](=O)[O-],,0,0.5487031700288185,0.4512968299711816,1.0,8
Cc1cc(O)c(c(=O)o1)C(=O)C,,0,0.923076923076923,0.0,0.9230769230769231,3
CC(NC(=O)/C=C\c1ccc(o1)[N+](=O)[O-])C,,1,0.0,1.0,1.0,9
OC1C(O)c2cccc3c2c2c1ccc(c2cc3)[N+](=O)[O-],,1,0.05515430907618123,0.9448456909238188,1.0,38
COC(=O)c1sccc1S(=O)(=O)N,,0,0.46666666666666673,0.0,0.4666666666666667,5
CC(Br)Br,,,,,0.25,1
c1ccc2c(c1)scn2,,1,0.23122438732527759,0.2687756126747224,0.5,19
C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)O,,0,1.0,0.0,1.0,5
[O-][N+](=O)[C@@H](CO)C,,0,0.27293712638770284,0.22706287361229718,0.5,9
COc1cc(cc(c1OC)OC)[C@@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O,,0,0.6712605994739211,0.3287394005260789,1.0,14
CC(=CCC1CCCC1=O)C,,0,0.3333333333333333,0.0,0.3333333333333333,13
OCC(C)C,,0,0.324820788530466,0.05017921146953405,0.375,6
CCOS(=O)(=O)C,,1,0.0,0.5,0.5,14
COc1c([N+](=O)[O-])c(C)c(cc1C(C)(C)C)[N+](=O)[O-],,1,0.15085559788187794,0.2866444021181221,0.4375,80
Cc1cc(ccc1N=Nc1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O,,1,0.16172091590512372,0.8382790840948763,1.0,5
[O-][N+](=O)c1ccccc1C(=O)O,,1,0.0,0.7499999999999999,0.75,9
Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,,1,0.0,0.8749999999999999,0.875,8
Oc1n(/N=C/c2ccccc2)nnc2-c1nc1c2cccc1,,1,0.11489388901641683,0.8295505554280276,0.9444444444444444,11
ClC[C@H]1CO1,,1,0.0,0.2857142857142857,0.2857142857142857,18
COC(=O)c1cc2OCOc2c2c1ccc1c2cccc1OC,,1,0.16289948847986707,0.5678697422893637,0.7307692307692307,4
OC1CCN2C1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O,,0,0.27653117827026114,0.1568021550630722,0.43333333333333335,15
CN([N+](=O)[O-])C,,1,0.0782851817334576,0.28535118190290604,0.36363636363636365,4
C=CC=C,,,,,0.4,1
Nc1cc(ccc1c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-],,1,0.023453240989158203,0.745777528241611,0.7692307692307693,30
ONc1cnc2c(c1C)nc1n2cccc1C,,1,0.0,0.55,0.55,7
CCN(C(=N)N[N+](=O)[O-])N=O,,1,0.0,0.6428571428571429,0.6428571428571429,4
C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,,,,,0.11764705882352941,0
[O-][N+](=O)c1cccc2c1oc(=O)c1c2cccc1,,1,0.0,0.7058823529411765,0.7058823529411765,3
Oc1cc2OC(Cc2c2c1c(=O)c1c(n2C)cccc1)C1(C)CO1,,1,0.06215487554033141,0.48956926239070303,0.5517241379310345,17
c1ccc(cc1)Nc1ccc(cc1)Nc1ccccc1,,0,0.7333333333333334,0.26666666666666666,1.0,3
OC=O,,,,,0.0,0
COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)C,,1,0.0,0.7647058823529411,0.7647058823529411,6
c1ccc2c(c1)c1c3ccccc3c3c4c1c(c2)ccc4ccc3,,1,0.06008781099728203,0.9399121890027179,1.0,73
CCCC[C@H](COS(=O)(=O)O)CC,,0,0.5833333333333334,0.0,0.5833333333333334,2
c1ccc(nc1)c1cccc(n1)c1ccccn1,,1,0.2600370940534897,0.5971057630893675,0.8571428571428571,181
OC(=O)Cc1ccc(cc1)N,,1,0.11879208037413726,0.3357533741713172,0.45454545454545453,120
OCC#N,,,,,0.16666666666666666,0
COC(=O)c1ccccc1O,,0,0.5833333333333334,0.0,0.5833333333333334,4
COc1ccc(cc1N)NOS(=O)(=O)O,,1,0.030362372066275754,0.41408207237816863,0.4444444444444444,24
C=CCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C#N)C[C@@H](C1)C,,1,0.0,1.0,1.0,2
[O-][N+](=O)c1cc2ccccc2c2c1cccc2,,1,0.034738310404480756,0.9652616895955193,1.0,82
OC(=O)c1ccc(cc1N)[N+](=O)[O-],,1,0.11614310094178625,0.653087668288983,0.7692307692307693,6
[N-]=[N+]=Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,,1,0.0,0.7142857142857143,0.7142857142857143,8
Clc1ccccc1NS(=O)(=O)c1cccc2c1nccc2,,0,0.8947368421052632,0.0,0.8947368421052632,10
ClCCN(c1ccc(cc1)CCCNc1c2ccccc2nc2c1cccc2)CC,,1,0.07611794045280566,0.5164746521397869,0.5925925925925926,108
O=C(OC[C@H]1CO1)CCCCCC(C)(C)C,,0,0.36006344224880243,0.0774365577511975,0.4375,42
CCCCN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,1.0,1.0,2
N[C@@H]1C[C@@H](O[C@@H]([C@H]1O)C)O[C@@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C,,1,0.07582265357433864,0.9241773464256614,1.0,20
O=NN(C(=O)[C@H](C(C)C)NC(=O)C)CC(=O)O,,1,0.0,1.0,1.0,2
CCc1nc(N)nc(c1c1ccc(cc1)Cl)N,,1,0.14177878029718732,0.15233886676163622,0.29411764705882354,6
CN1CN(C)CSC1=S,0,,,,1.0,0
N=c1nc[nH][nH]1,,,,,0.2857142857142857,1
COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],,1,0.16079923173700392,0.6084315374937653,0.7692307692307693,9
O=CCC1CC(C)C(O)/C=C\C=C/CC(OC(=O)CC(C(C1OC1OC(C)C(C(C1O)N(C)C)OC1OC(C)C(C(C1)(C)OC(=O)CC)OC(=O)CCC)OC)O)C,,0,1.0,0.0,1.0,8
Fc1cccc2c1cc1-c3cccc4c3c(-c1c2)ccc4,,1,0.07567567567567567,0.9243243243243244,1.0,13
Nc1ccc(cc1)Nc1ccccc1,,0,0.5128205128205128,0.15384615384615383,0.6666666666666666,4
COc1ccc(cc1)N.Cl,,1,0.0,0.875,0.875,8
CN(CCC(c1ccccn1)c1ccc(cc1)Cl)C,,0,0.8124999999999999,0.0,0.8125,2
CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC,,0,0.6153846153846154,0.0,0.6153846153846154,7
C[n+]1ccc(cc1)c1ccccc1,,1,0.1677981567091282,0.5464875575765861,0.7142857142857143,447
OC(=O)/C=C/c1ccc(cc1)/C=C/C(=O)O,,0,0.7169923250899114,0.14015053205294575,0.8571428571428571,5
OC(=O)CCCOc1ccc(cc1C)Cl,,0,0.5882352941176471,0.0,0.5882352941176471,2
OC(C(Cl)(Cl)Cl)O,,,,,0.2,0
FC(Oc1ccc(cc1)N)(F)F,,1,0.09171160771519099,0.408288392284809,0.5,115
Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,,0,0.29066236774242965,0.1638830868030248,0.45454545454545453,60
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,,0,0.7307692307692307,0.0,0.7307692307692307,4
C/N=N/O,,1,0.0,1.0,1.0,4
CN(CCCN1c2ccccc2Sc2c1cc(Cl)cc2)C,,0,0.29283396096819053,0.1357374676032381,0.42857142857142855,35
OC(=O)C(C(C(C(C(C(C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F)(Cl)F)(F)F,,0,1.0,0.0,1.0,2
CSCCC=O,,0,0.25,0.0,0.25,3
COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,,0,0.2700466151442823,0.0156676705700034,0.2857142857142857,16
OC1C=Cc2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2[N+](=O)[O-],,1,0.03427024210085081,0.6179036709426274,0.6521739130434783,17
CC(Nc1ccccc1)C,,0,0.39160023516788195,0.3583997648321181,0.75,39
OC[C@@H](CBr)Br,,1,0.06384887160729694,0.3647225569641317,0.42857142857142855,18
Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)Cn1cncn1,,0,0.33197105583977,0.10802894416023004,0.44,42
OCc1ccc(cc1)NNC(=O)CC[C@@H](C(=O)O)N,,0,0.3777584338166709,0.3281239191245056,0.7058823529411765,39
O=Nc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],,1,0.05124013092606983,0.9487598690739301,1.0,18
ClCCOC(=O)Cl,,1,0.058064516129032254,0.22764976958525343,0.2857142857142857,5
CC(c1ccccc1)(OOC(c1ccccc1)(C)C)C,,1,0.3061224489795918,0.31887755102040816,0.625,2
CCCCCOc1cccc(c1)NC(=O)O[C@@H]1CCCC[C@H]1N1CCCC1,,0,0.3294125243648414,0.1533460963248138,0.4827586206896552,16
OCc1ccc(cc1N)[N+](=O)[O-],,0,0.41232967607455717,0.35690109315621216,0.7692307692307693,7
ClCCCBr,,1,0.11413748378728923,0.2191958495460441,0.3333333333333333,16
CC(c1ccccc1)Br,,0,0.6126629422718809,0.3873370577281192,1.0,27
[O-][N+](=O)c1c(O)c(Cl)cc(c1Cl)Cl,,0,0.30357350850012255,0.2797598248332109,0.5833333333333334,95
CC(=O)Oc1ccc2c(c1)C1(C)OOC1(O2)C,,1,0.0,0.8333333333333334,0.8333333333333334,2
O=Nc1cccc(c1)c1ccccc1,,1,0.0,1.0,1.0,5
Cc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],,1,0.0,0.8888888888888888,0.8888888888888888,18
OC(CN=N#N)CN=N#N,,1,0.0,0.5555555555555556,0.5555555555555556,28
COc1cc(CNC(=O)C(Br)C)ccc1O,,1,0.0,1.0,1.0,8
FC(I)(F)F,,,,,0.0,0
Nc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)N,,1,0.0,0.8888888888888888,0.8888888888888888,3
OCC(CBr)(CBr)CO,,1,0.2817719680464778,0.3848946986201887,0.6666666666666666,8
ClCCNCCCNc1c2ccccc2nc2c1cccc2,,1,0.0,0.8823529411764706,0.8823529411764706,12
Cl/C(=C(\C(F)(F)F)/Cl)/SSc1ccccc1[N+](=O)[O-],,1,0.12907980099627003,0.4498675674247826,0.5789473684210527,188
CC(=O)N(c1ccc(cc1)N=Nc1ccc(cc1)N(C)C)C,,1,0.20190023752969122,0.7980997624703089,1.0,5
CC(c1cc(ccc1OP1OC[C@]2(CO1)COP(OC2)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C,,0,0.8744943135165492,0.12550568648345084,1.0,20
CS(=O)(=O)O.CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)CO)CC,,1,0.0,0.6785714285714286,0.6785714285714286,4
OC(=O)c1cccc2c1OC(O2)(F)F,,0,0.3629497337938428,0.06562169477758574,0.42857142857142855,45
c1ccc(nc1)c1cccnc1,,1,0.2065063433801916,0.4298572929834447,0.6363636363636364,6
O=CNc1ccc(cc1)Oc1ccc(cc1Cl)Cl,,1,0.0,0.8,0.8,3
CNc1nc(nc(n1)O)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,,0,0.8076923076923076,0.0,0.8076923076923077,3
O=C(n1cncc1)n1cncc1,,0,0.36363636363636365,0.0,0.36363636363636365,2
[O-]c1ccc(cc1)[N+](=O)[O-].[Na+],,0,0.29878048780487815,0.28455284552845533,0.5833333333333334,2
CC(CN(CC(O)C)CCN(CC(O)C)CC(O)C)O,,0,1.0,0.0,1.0,2
Clc1cc(Cl)c(c(c1)S(=O)(=O)c1cc(Cl)cc(c1O)Cl)O,,0,0.4008660920436284,0.05367936250182608,0.45454545454545453,39
Cc1ccc(o1)C=O,,1,0.0,0.5454545454545454,0.5454545454545454,3
N#Cc1ccc(cc1)CC(=O)c1cccc(c1)C(F)(F)F,,0,0.28572452251405833,0.10137225167949004,0.3870967741935484,55
[O-][N+](=O)c1ccc2c(c1)NCC2,,1,0.1323063994585302,0.636924369772239,0.7692307692307693,468
O=C1c2ccccc2-c2c3c1cccc3c(cc2)O,,1,0.34179421946031613,0.5248724472063505,0.8666666666666667,12
ClCCN(c1ccc(cc1)OCC(=O)O)CCCl,,0,0.2558297165742749,0.20570874496418673,0.46153846153846156,28
Cc1cc(C)c(c(c1)C)N,,1,0.0,0.7142857142857143,0.7142857142857143,2
COCCOCCO,,0,0.3333333333333333,0.3333333333333333,0.6666666666666666,4
Cc1ccc2c(c1)c(C)c1c(c2C)cccc1,,1,0.3049926260937961,0.495007373906204,0.8,21
[O-][N+](=O)c1cccc2-c3c4c(-c12)cccc4ccc3,,1,0.03018513124402057,0.9698148687559793,1.0,83
Oc1cccc2c1cc1c(c2)c2ccccc2c2c1cccc2,,1,0.14229131175468485,0.7577086882453151,0.9,40
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,,0,1.0,0.0,1.0,3
N#C/C(=C\C=C\c1ccccc1[N+](=O)[O-])/c1ccc(cc1)Br,,1,0.19371388417374308,0.5205718301119713,0.7142857142857143,147
ClCCN(CCCNc1c2ccccc2nc2c1cccc2)CC.Cl.Cl,,1,0.0,0.9444444444444444,0.9444444444444444,15
c1ccc2c(c1)ccc1c2c2C=CCc2cc1,,1,0.13141198132916088,0.7019213520041725,0.8333333333333334,421
CCN(c1cccc(c1)O)CC,,1,0.20908413998510794,0.390915860014892,0.6,3
C1C=Cc2c(C1)ccc1c2cc2c(n1)ccc1c2cccc1,,1,0.0,0.6190476190476191,0.6190476190476191,3
Clc1c(Cl)c(Cl)c(c2c1c(Cl)c(c(c2Cl)Cl)Cl)Cl,,0,0.47481209019670556,0.02518790980329442,0.5,17
CC(=C)C1CCC2(C(C1)O2)C,,0,0.5,0.0,0.5,5
ClCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,,1,0.1341195435455818,0.5931531837271454,0.7272727272727273,16
COc1c2c(ccc(c2cc(c1c1cc(OC(=O)C)c2c(c1OC(=O)C)cc(cc2OC)C)C)OC(=O)C)OC(=O)C,,0,0.3873057691386831,0.2213898830352299,0.6086956521739131,9
OCCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)[N+](=O)[O-])CCO,,1,0.0,0.75,0.75,4
COP(=O)(O/C(=C\C(=O)O[C@H](c1ccccc1)C)/C)OC,,1,0.09195402298850575,0.24137931034482754,0.3333333333333333,3
[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,,1,0.0,0.7272727272727273,0.7272727272727273,4
C=CCc1ccccc1OCC(CNC(C)C)O,,0,1.0,0.0,1.0,6
CCO[Si](OCC)(OCC)C,,,,,0.14285714285714285,0
[O-][N+](=O)c1oc(c(c1Cl)Cl)C(=O)C,,1,0.08659035987671293,0.5800763067899537,0.6666666666666666,11
CCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C#N)C[C@@H](C1)C,,1,0.0,1.0,1.0,2
ClC[C@](CBr)(Br)C,,0,0.8094558793560219,0.190544120643978,1.0,6
COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)NOC(=O)C,,1,0.2997793106405354,0.3317996367278856,0.631578947368421,10
CC(=O)Nc1ccc(cc1)Oc1ccccc1,,1,0.2859314691882848,0.6140685308117151,0.9,14
O=c1oc2cccc(c2cc1[C@@H]1CCc2c(C1)cccc2)O,,0,0.25006082880487635,0.04026175184028496,0.2903225806451613,7
C=CCNCC=C,,0,0.3333333333333333,0.0,0.3333333333333333,2
O=C1NC(=O)N[C@@]1(C)c1ccccc1,,0,0.4052114627274567,0.06537677256666097,0.47058823529411764,6
C[C@H](C(=O)Nc1ccccc1)Br,,0,0.5384615384615384,0.46153846153846145,1.0,3
OCc1ccc(cc1[N+](=O)[O-])N,,1,0.287387913560312,0.48184285567045737,0.7692307692307693,5
NNc1ccccc1[N+](=O)[O-],,1,0.15789473684210525,0.5087719298245613,0.6666666666666666,4
CSCC(C(=O)NC(C(C(=O)N1CSCC1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)COc1cccc2c1ccnc2,,,,,0.19444444444444445,0
Cc1n[nH]c(=O)[nH]c1=O,,1,0.1826411075612354,0.40069222577209795,0.5833333333333334,5
CCN(c1ccc2c(c1)oc(=O)cc2C(F)(F)F)CC,,0,0.4017949840997674,0.32042723812245477,0.7222222222222222,34
[O-]/[N+](=N\c1ccc(c(c1)[N+](=O)[O-])C)/c1ccc(c(c1)[N+](=O)[O-])C,,1,0.2806603773584906,0.7193396226415094,1.0,5
COc1ccc(c(c1)O)C(=O)c1ccccc1,,1,0.36473009195584494,0.5583468311210782,0.9230769230769231,215
C/N=N/O.[K+],,1,0.0,0.8,0.8,4
Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,,1,0.11949976472669853,0.8805002352733015,1.0,20
OCC(=O)C1(O)CC(OC2CC(N)CC(O2)C)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC,,1,0.09250668688919972,0.9074933131108003,1.0,20
Cc1nccnc1C,,0,0.42857142857142855,0.0,0.42857142857142855,6
Cc1c(C)c2ccccc2c2c1c(N)c1ccccc1n2,,1,0.0,0.5714285714285714,0.5714285714285714,3
OC[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)c1c(O)c2c(c(c1O)O)C(=O)c1c(C2=O)c(C)c(c(c1)O)C(=O)O,,1,0.10961522162295731,0.35467049266275696,0.4642857142857143,42
NCCCCCCCCCCC(=O)O,,0,0.5576532781973991,0.06734672180260097,0.625,40
COc1ccccc1NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccccc1OC)C(=O)C,,0,0.75,0.0,0.75,4
CC(=O)NS(=O)(=O)c1ccc(cc1)N,,1,0.11877114325884196,0.21456219007449132,0.3333333333333333,35
OC1C=Cc2c(C1O)ccc1c2sc2c1cccc2,,1,0.2178343949044586,0.3821656050955414,0.6,3
COC1=CC(=O)c2c(C1=O)ncc1c2[nH]c2c1cncc2,,1,0.0,1.0,1.0,4
CCCCCC[C@@H]([C@H]1C2=C(C[C@@H](CC3=C([C@H]1O)C(=O)OC3=O)[C@H]([C@@H]1CC=CC(=O)O1)O)C(=O)OC2=O)O,,,,,0.17857142857142858,0
Brc1c(Br)c(Br)c(c(c1Br)Br)Br,,0,0.4,0.0,0.4,8
NC(=N)c1ccc(cc1)c1cc2c([nH]1)cc(cc2)C(=N)N,,1,0.17771319422267037,0.25978680577732965,0.4375,23
O=C1C=C(C)C(=O)c2c1cccc2,,0,0.36389152455034895,0.3284161677573434,0.6923076923076923,45
C[C@H]1CO1,,1,0.15770220292651552,0.34229779707348446,0.5,38
Brc1cc2c(c(c1O)Br)Oc1c(C32OS(=O)(=O)c2c3cccc2)cc(c(c1Br)O)Br,,0,0.7368421052631579,0.0,0.7368421052631579,5
COc1ccc2c(c1)oc(=O)cc2CBr,,0,0.36667806998303787,0.23332193001696205,0.6,47
CCCNC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],,1,0.0,0.8333333333333334,0.8333333333333334,9
O=C(C1OC1)NCc1ccccc1,,1,0.1371455964267135,0.3243928651117481,0.46153846153846156,33
C=Cc1ccc(cc1)N,,1,0.0,0.625,0.625,2
N#N=Nc1nc2c(n1C)ccc1c2cccc1,,1,0.0,0.7500000000000001,0.75,2
COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,,0,0.8947368421052632,0.0,0.8947368421052632,16
CC(N(C(C)C)N)C,,,,,0.3333333333333333,1
CCOP(=S)(OCC(C)C)SCCl,,0,0.8181818181818182,0.0,0.8181818181818182,2
COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](O)C[C@@H](c1c(=O)o2)O)C=CO3,,1,0.0,0.8,0.8,7
Cc1ccc(cc1C)S(=O)(=O)O.[Na+],,0,0.6502299037298264,0.24977009627017355,0.9,63
Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,,0,0.5124250214224507,0.15424164524421594,0.6666666666666666,4
Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,,0,0.32718539498277904,0.07281460501722098,0.4,27
c1ccc2c(c1)[nH]nn2,,0,0.5183324027545134,0.03722315280104225,0.5555555555555556,10
NC(=O)N(c1ccccc1)c1ccccc1,,0,0.44403626892077847,0.19232736744285792,0.6363636363636364,18
Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,,0,0.3113835906751438,0.2997275204359673,0.6111111111111112,2
O1OC2c3c(C1c1c2cccc1)cccc3,,1,0.1606170759867896,0.21438292401321044,0.375,83
Nc1ncnc2c1ncn2C(c1ccccc1)c1ccccc1,,1,0.0,0.6470588235294118,0.6470588235294118,4
CC(CN(CC(C)C)CC(C)C)C,,0,0.25170068027210885,0.0816326530612245,0.3333333333333333,4
CCCCOC(=O)C=C,,0,0.9,0.0,0.9,8
CC(=O)OC1(CCC2C1(C)CCC1C2C=C(C2=CC(=O)C3C(C12C)C3)Cl)C(=O)C,,0,1.0,0.0,1.0,4
Cc1cc(cc(c1N)C)c1cc(C)c(c(c1)C)N,,1,0.1390908355225564,0.4164647200329991,0.5555555555555556,82
CCCC(=O)OCCC(C)C,,0,0.5833333333333334,0.0,0.5833333333333334,2
O=C(c1cccc2c1nccc2)OCc1ccccc1,,0,0.8333333333333334,0.0,0.8333333333333334,4
Oc1cc2c3c4c1cccc4ccc3ccc2[N+](=O)[O-],,1,0.05682824341562242,0.9431717565843776,1.0,50
OC(=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,,1,0.11777060440752987,0.6917532051162797,0.8095238095238095,8
OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+].[Na+],,0,1.0,0.0,1.0,4
NC(C(=O)O)CSC(C(Br)Cl)(F)F,,0,0.28198445416907875,0.21801554583092128,0.5,23
CCCCN(CCCC)CCCC,,0,0.8333333333333334,0.0,0.8333333333333334,3
O=NN(Cc1ccc(cc1)C)C,,1,0.20278426007886055,0.6153975581029577,0.8181818181818182,7
CC(Cc1cc(N)cc(c1N)[N+](=O)[O-])O,,1,0.18535204015960868,0.4028832539580384,0.5882352941176471,3
OCc1c2ccc3c(c2cc2c1cccc2)cccc3,,1,0.12036972363856487,0.768519165250324,0.8888888888888888,14
CC(=O)OC=C,,0,0.4285714285714285,0.0,0.42857142857142855,4
OC(=O)[C@H](CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl)N,,1,0.0,1.0,1.0,3
CN/N=N/C,,,,,1.0,1
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n(C)ncc1c1nnn(n1)C,,0,0.9230769230769231,0.0,0.9230769230769231,15
Clc1cc(C)c2c(c1)c(=O)n(c(n2)c1cc(nn1c1ncccc1Cl)Br)C,,0,0.43333333333333335,0.0,0.43333333333333335,6
COc1ccc(cc1/N=N/c1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)[N+](=O)[O-])[N+](=O)[O-],,1,0.2017281713595322,0.7982718286404678,1.0,227
COC(=O)c1ccc(cc1)CN(N=O)C,,0,0.2799515533814992,0.22004844661850081,0.5,37
OC(=O)[C@](Cc1ccc(c(c1)O)O)(N)C,,0,0.5905511811023623,0.4094488188976378,1.0,4
O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,,0,0.20021311841721687,0.07756465936056091,0.2777777777777778,13
OC(=O)Cc1ccc(cc1)NC(=O)C,,0,0.2692307692307692,0.2692307692307692,0.5384615384615384,2
c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,,1,0.06008781099728203,0.9399121890027179,1.0,73
C1CCCCCC2C(CCCC1)O2,,0,0.8360655737704918,0.1639344262295082,1.0,7
OCC1C=CC(C1)n1cnc2c1nc(N)nc2O,,0,0.22385422566799248,0.09757434576057897,0.32142857142857145,6
[O-][N+](=O)c1cc2cc(ccc2c2c1cccc2)[N+](=O)[O-],,1,0.021632523280344818,0.9783674767196553,1.0,93
COc1ccc2c(c1)c1oc(=O)ccc1c(c2)[N+](=O)[O-],,1,0.05001298139404564,0.33460240322133905,0.38461538461538464,177
CCC(C)(C)C,,0,0.2857142857142857,0.0,0.2857142857142857,4
O=NN1C(Cc2c(C1C)[nH]c1c2cc(cc1)[N+](=O)[O-])C(=O)OC,,1,0.004633396458209078,0.31536660354179097,0.32,63
CC(COC(=O)COc1cc(Cl)c(cc1Cl)Cl)C,,0,0.5959957944226444,0.01511531668846672,0.6111111111111112,33
ClCCCC(=O)/N=c/1\sn(c2c1cccc2)C(=O)CCCCl,,0,0.3333333333333333,0.3333333333333333,0.6666666666666666,2
OC(=O)c1cc2ccccc2c(c1O)Cc1c(O)c(cc2c1cccc2)C(=O)O.CN(c1ccc2c(c1)ccc([n+]2C)/C=C/c1cc(n(c1C)c1ccccc1)C)C.CN(c1ccc2c(c1)ccc([n+]2C)/C=C/c1cc(n(c1C)c1ccccc1)C)C,,1,0.0797249884821207,0.14884644008930786,0.22857142857142856,3
C[C@@H]1CCC(=C(C)C)C(=O)C1,,0,0.25,0.0,0.25,3
C=C1CCC2CC1C2(C)C,,0,0.5,0.0,0.5,5
Cc1ccc2c(c1)c(C)c1c(-c3ccccc3C(C1O)O)n2,,0,0.8235294117647058,0.0,0.8235294117647058,2
O[C@@H](COc1ccc(cc1C(=O)C)NC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O)CNC(C)(C)C,,0,0.8889970788704965,0.11100292112950341,1.0,10
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,,0,0.5714285714285714,0.0,0.5714285714285714,3
O=C1C(=C)C2(CC31CCC1C(C3CC2)(C)CCCC1(C)C(=O)O)O,,0,0.3910113837893294,0.09047009769215197,0.48148148148148145,17
O=C(Cn1c(=O)sc2c1cccc2)OCc1ccccc1,,1,0.17897583834688732,0.18466052528947632,0.36363636363636365,16
[O-][N+](=O)c1ccc(o1)/C=N/c1snc2c1cccc2,,1,0.02975443184383947,0.4285789014894939,0.4583333333333333,59
CCCCN(CCO)N=O,,1,0.0,0.7,0.7,9
O=C1C(=O)c2ccccc2-c2c1cccc2,,1,0.24015991952065713,0.4265067471460095,0.6666666666666666,89
CCN(c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N(CC)CC)CC,,0,0.7452229299363058,0.2547770700636943,1.0,3
OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)O)O)n1cnc2c1ncnc2N,,0,1.0,0.0,1.0,4
ClC1=C(Cl)C(=O)C(=C(C1=O)Cl)Cl,,0,0.375,0.0,0.375,2
N[C@H](C(=O)O)CSCc1ccccc1,,0,0.24102309704029695,0.1756435696263697,0.4166666666666667,43
CCCOc1cc(c(cc1N/N=C(/C(=O)Nc1ccc(cc1)[N+](=O)[O-])\C(=O)C)OC)c1cc(OCCC)c(cc1OC)N/N=C(/C(=O)Nc1ccc(cc1)[N+](=O)[O-])\C(=O)C,,1,0.0910266426241245,0.2089733573758755,0.3,16
[O-][N+](=O)c1ncc2c(c1)c1cc(cc(c1[nH]2)[N+](=O)[O-])[N+](=O)[O-],,1,0.035374836167291625,0.6146251638327084,0.65,143
FS(=O)(=O)F,,,,,0.0,0
CCCCCCCCOC(=O)C(=C)C,,0,1.0,0.0,1.0,9
[N-]=[N+]=NCCc1ccccc1,,1,0.172316716920045,0.19131964671631863,0.36363636363636365,34
COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,,0,0.6875,0.0,0.6875,2
CCCCCCCCCCCC[C@H]1CO1,,0,0.8615384615384615,0.13846153846153844,1.0,10
c1ccc[nH]1,,0,0.5751152572934163,0.1748847427065837,0.75,45
CC(=O)Oc1cccc2c1nccc2,,1,0.21655880311181125,0.3167745302215221,0.5333333333333333,131
CNC1Cc2cccc3c2c(C1)ccc3,,1,0.24880382775119617,0.6602870813397129,0.9090909090909091,3
COc1cc(N)c2c(c1N)C(=O)c1c(C2=O)cccc1,,1,0.0,0.5882352941176471,0.5882352941176471,3
CCCCCCc1ccc(cc1)c1ccc(cc1)C#N,,0,0.3501253967802831,0.1498746032197169,0.5,42
Clc1cc(O)c(c(c1)Cl)Cl,,0,0.6666666666666666,0.0,0.6666666666666666,4
OC1CC=Cc2c1nccc2,,0,0.360229247550379,0.17310408578295433,0.5333333333333333,4
C=Cc1ccc(cc1)C,,0,0.423038307623463,0.35473947015431484,0.7777777777777778,117
C=COC(=O)C=C,,0,0.23133348602642168,0.06866651397357834,0.3,21
O=C([C@@H]1OC1)NCc1ccccc1,,1,0.1371455964267135,0.3243928651117481,0.46153846153846156,33
Fc1ccc2c(c1F)cccn2,,1,0.0,0.6923076923076923,0.6923076923076923,3
ClCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,,1,0.22178390286387623,0.7782160971361238,1.0,10
[O-][N+](=O)c1cc(C(=O)O)c(c2c1C(=O)c1ccccc1C2=O)N,,1,0.1415405642197431,0.4695705468913681,0.6111111111111112,126
Oc1cccc2c1ccc1c2cc2c(n1)ccc1c2cccc1,,1,0.19208867654339148,0.5936256091708941,0.7857142857142857,20
OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-],,1,0.37661382755563244,0.6233861724443676,1.0,6
COC1C(N)CC(OC1C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO,,1,0.09817523578385418,0.9018247642161458,1.0,19
OC(=O)C(C(C(C(C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F,,0,1.0,0.0,1.0,2
OC(=O)c1cc(O)c(c(c1)O)O,,0,0.3062751445799785,0.0937248554200215,0.4,46
Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)O,,0,0.7058823529411765,0.0,0.7058823529411765,2
Cc1ccc(cc1)[N+](=O)[O-],,1,0.1589882048321361,0.6410117951678639,0.8,28
c1ccc2c(c1)nccn2,,1,0.22270121018179162,0.3487273612467798,0.5714285714285714,79
COc1cc(O)nc(n1)n1c(=O)[nH]c(=O)c2c1nc(cc2)C(F)(F)F,,0,0.9090909090909091,0.0,0.9090909090909091,5
O=Nc1c(C)n(n(c1=O)c1ccccc1)C,,0,0.2785048201242589,0.2214951798757411,0.5,9
Cl[C@@H](C=C)CCl,,0,0.2298850574712644,0.10344827586206896,0.3333333333333333,3
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2ccc2c1cccc2,,1,0.08383515001637636,0.8494981833169569,0.9333333333333333,33
OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1[N+](=O)[O-],,1,0.09111383244445945,0.6457282728186984,0.7368421052631579,25
c1cc[n+]2c(-c3cccc[n+]3CC2)c1,,1,0.06564282232841555,0.23435717767158445,0.3,13
Nc1ccn(c(=O)n1)[C@@H]1CC[C@@H](O1)CO,,0,0.5789473684210527,0.0,0.5789473684210527,2
COc1cc(ccc1NC(=O)C)NC(=O)C,,1,0.0,0.6,0.6,2
CCCCCCNCCCCCC,,0,1.0,0.0,1.0,4
ClCc1ccc2c3c1-c1ccccc1-c3ccc2,,1,0.26693395231061406,0.733066047689386,1.0,17
C1CC=C2C(C1)CCc1c2cccc1,,1,0.13186813186813187,0.16813186813186812,0.3,2
FC(COc1cccc(c1S(=O)(=O)Nc1nnc([nH]1)C(=O)O)C(F)(F)F)F,,0,0.48484848484848486,0.0,0.48484848484848486,3
SCC(C(=O)O)NC(=O)C(SC)(C)C,,0,1.0,0.0,1.0,4
CCCCOc1ccc2c(n1)c(NCCCN(CCCl)CC)c1c(n2)cc(cc1)Cl,,1,0.0,0.8125,0.8125,8
O=C=Nc1cccc(c1C)N=C=O,,1,0.2394143961348044,0.2605856038651955,0.5,7
COc1ccc(cc1)c1nc(c([nH]1)c1ccccc1)c1ccccc1,,1,0.0,0.7692307692307693,0.7692307692307693,5
O=CC1=C2CC(CC2(O)C(C2(C1(C=O)C2)C)O)(C)C,,1,0.0,0.6818181818181818,0.6818181818181818,2
CCCCCCCCBr,,1,0.0,0.8333333333333334,0.8333333333333334,2
O=Cc1cc(OC(=O)C)c2c(c1)N1CC3C(C(C2COC(=O)N)(O1)OC(=O)C)N3C(=O)C,,,,,0.15,0
COC(=O)Nc1[nH]c2c(n1)cc(cc2)C(=O)c1ccccc1,,0,0.5146719419716452,0.2631058358061325,0.7777777777777778,3
COc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,,1,0.0,0.9473684210526315,0.9473684210526315,8
Brc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],,1,0.0,0.8888888888888888,0.8888888888888888,18
Fc1cnc2c(c1)ccc1c2cccc1,,1,0.3176132612458291,0.4516175079849401,0.7692307692307693,8
OC(=O)C(NC(=O)COc1cc(Cl)c(cc1Cl)Cl)CCC(=O)O,,0,0.7368421052631577,0.0,0.7368421052631579,9
[O-][N+](=O)c1c2ccc3c(c2cc2c1cccc2)cccc3,,1,0.04758851333273879,0.8524114866672613,0.9,40
Cc1c(C)ccc(c1C)C,,1,0.34285714285714286,0.45714285714285724,0.8,2
N#C/C(=C\c1ccco1)/C(=O)OC,,0,0.3104575163398693,0.27777777777777773,0.5882352941176471,2
O=c1[nH]c(=O)n(cc1F)[C@H]1CCCO1,,0,0.8375280863812258,0.16247191361877417,1.0,20
COC1=CC(=O)c2c(C1=O)[nH]cc1-c2nc2c1CCCC2,,1,0.0,0.6956521739130435,0.6956521739130435,8
OCCOCCOC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C,,0,0.6538461538461537,0.0,0.6538461538461539,5
CCOc1cc(ccc1OCC)NC(=O)OC(C)C,,0,0.2051334222542226,0.19486657774577737,0.4,21
O=C/C=C/c1ccc(cc1)N(C)C,,0,0.2727272727272727,0.2727272727272727,0.5454545454545454,2
Nc1cccc(c1)c1ccccc1,,1,0.15110361836970437,0.8488963816302958,1.0,25
[O-][N+](=O)c1ccccc1C(=O)N,,1,0.12257980067061765,0.5202773421865252,0.6428571428571429,466
OCNC(=O)CCl,,,,,0.3333333333333333,1
O=C1CCc2c1c1ccc3c(c1cc2)cccc3,,0,0.5677084357728694,0.27844541038097675,0.8461538461538461,3
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(O)nc2c1nc(N)[nH]c2=O,,0,0.7727272727272727,0.0,0.7727272727272727,2
OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1Br,,1,0.1015646439667036,0.7219647677980023,0.8235294117647058,25
O=C(C(C)C)Nc1snc2c1ccc(c2)Cl,,1,0.23443634324172744,0.4322303234249392,0.6666666666666666,3
OCCn1c(C)ncc1[N+](=O)[O-],,1,0.0,0.6666666666666666,0.6666666666666666,2
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OC,,1,0.0,0.7058823529411765,0.7058823529411765,12
CN(/N=N/c1ccc(cc1)[N+](=O)[O-])C,,1,0.0,1.0,1.0,2
CCCCCOc1cccc(c1)NC(=O)OC1CCCCC1N1CCCC1,,0,0.3294125243648414,0.1533460963248138,0.4827586206896552,16
CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@H](C2=CC(=O)C(=C[C@]12C)Br)F)F)C(=O)COC(=O)C,,0,0.3333333333333333,0.0,0.3333333333333333,10
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1)Cl)Oc1ncc(cc1Cl)C(F)(F)F,,0,0.4303396253889971,0.033946088896717186,0.4642857142857143,11
CCOC(=O)CCl,,0,0.3319001353648714,0.11254430907957302,0.4444444444444444,39
COc1ccc(cn1)N=Nc1ccc(cc1)N(C)C,,1,0.14514534760033096,0.38426641710555137,0.5294117647058824,76
Oc1ccc2c(n1)ccc1c2nc(n1C)N,,1,0.0,0.6111111111111112,0.6111111111111112,3
OC1C2OC2c2c(C1O)cc1c(c2)c2ccccc2c2c1cccc2,,1,0.14637205727596003,0.776704865800963,0.9230769230769231,25
ClCC12C(Cl)C(C(C2(CCl)CCl)CC1(Cl)Cl)Cl,,0,0.5833333333333333,0.41666666666666663,1.0,2
OC[C@H]1O[C@@H](C[C@@H]1N=[N+]=[N-])n1cc(C)c(=O)[nH]c1=O,,0,0.5652173913043478,0.0,0.5652173913043478,2
Cc1ccccc1Br,,0,0.2602091784481,0.23979082155190004,0.5,113
Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])O)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,,0,0.4554815949449838,0.21118507172168285,0.6666666666666666,16
CC(C1=CC(=CC=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)C=C(C1=O)C(C)(C)C)(C)C,,0,0.7552618697993148,0.24473813020068524,1.0,6
N[C@H](C(=O)O)CCCCNC[C@@H](C(=O)O)N,,0,0.3909892849814016,0.14747225348013682,0.5384615384615384,29
O[C@@H]1c2ccccc2-c2c([C@H]1O)c1ccccc1cc2,,1,0.3589037525329387,0.6410962474670613,1.0,12
BrCCCCBr,,1,0.0,0.7500000000000001,0.75,2
NS(=O)(=O)c1ncn[nH]1,,0,0.38461538461538464,0.0,0.38461538461538464,2
Cc1cc(ccc1C)N=Nc1c(O)ccc2c1cccc2,,1,0.3858154633541747,0.43771394841053113,0.8235294117647058,27
BrCCBr,,0,0.125,0.125,0.25,2
c1ccc(cc1)c1ccc(cc1)CC1CO1,,1,0.0,1.0,1.0,9
CC(=O)OCc1cccc(c1)[N+](=O)[O-],,0,0.5164239415838505,0.3407189155590066,0.8571428571428571,8
ClC(C(=O)C)Cl,,0,0.30958757364756295,0.19041242635243708,0.5,13
Oc1ccc2c(c1/N=N/c1ccc(cc1)S(=O)(=O)O)ccc(c2)S(=O)(=O)O.[Na+].[Na+],,0,0.590213644154327,0.29867524473456186,0.8888888888888888,21
N#CC(=C1C=C(/C=C/c2ccc(cc2)N(C)C)OC(=C1)C)C#N,,1,0.07904243977584449,0.22530538631111205,0.30434782608695654,8
O=C1CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1,,0,0.6500000000000001,0.0,0.65,3
Clc1cccc(c1)Br,,0,0.5473122543519457,0.2026877456480543,0.75,134
CC(C#N)O,,,,,0.14285714285714285,0
Cc1ccc(c(c1)C)OP(=O)(Oc1ccc(cc1C)C)Oc1ccc(cc1C)C,,0,0.5014925373134329,0.22578018995929447,0.7272727272727273,4
Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)C1C=COC1O2)CCC(O)(C)C,,1,0.2075963888889428,0.7924036111110573,1.0,9
CC(=O)OCC12OOC2(C)c2c(O1)cccc2,,1,0.21394007072399035,0.39717104038712087,0.6111111111111112,3
CCCCCl,,0,0.8333333333333334,0.0,0.8333333333333334,2
ClC(=O)c1c(Cl)cccc1Cl,,0,0.4201960098906436,0.27980399010935636,0.7,52
[O-][N+](=O)NC(=N)N(N=O)CCCC,,1,0.0,0.9285714285714286,0.9285714285714286,4
[CH-]1N=c2c(=C([N+]1=O)N)ncn2C,,,,,0.3333333333333333,1
Cc1ccc(o1)C,,,,,0.13333333333333333,0
[O-][N+](=O)c1cc(ccc1Nc1ccc(c(c1)S(=O)(=O)O)Nc1ccccc1)[N+](=O)[O-].[Na+],,1,0.11091104772274048,0.38908895227725954,0.5,338
ClCCSCC(NC(=O)CC(=O)O)NC(=O)CCC(C(=O)O)N,,1,0.2027423125041786,0.27725768749582136,0.48,33
O=C1c2ccccc2C(=O)c2c1ccc(c2N)N,,1,0.0,0.7272727272727274,0.7272727272727273,5
Nc1ccc(cc1)c1ccc(cc1)[N+](=O)[O-],,1,0.03944803963535379,0.738329738142424,0.7777777777777778,36
[O-][N+](=O)c1c(C)ccc2c1cccc2,,1,0.18282146712289377,0.46003567573424914,0.6428571428571429,14
CCOP(=O)(SCCN(C(C)C)C(C)C)C,,,,,0.13333333333333333,0
N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,,0,0.4,0.0,0.4,4
Nc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.8,0.8,18
O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)ccc1c2nc2ccc3c(c2c1)cccc3,,1,0.06851578029453662,0.9314842197054634,1.0,17
COc1cc(c(cc1/N=N/c1c(O)ccc2c1ccc(c2)S(=O)(=O)O)C)S(=O)(=O)O.[Na+].[Na+],,0,0.5185185185185185,0.0,0.5185185185185185,2
Clc1cc2c(c3c1cccc3)ccc1c2cccc1,,1,0.2142857142857143,0.7857142857142858,1.0,4
CC(N1C(=O)c2cccc(c2NS1(=O)=O)O)C,,0,0.6470588235294118,0.0,0.6470588235294118,2
NNC(=O)c1ccncc1,,0,0.2727272727272727,0.0,0.2727272727272727,4
CC[Si](CC)(Cl)Cl,,,,,0.0,0
CN(C(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,,1,0.0,0.6875,0.6875,11
ClCCN(c1cc(ccc1C)C(P(=O)(O)O)(P(=O)(O)O)O)CCCl,,1,0.092,0.2413333333333333,0.3333333333333333,5
CC(=O)OC(C(=O)c1ccccc1)c1ccccc1,,1,0.22216207495752058,0.2778379250424794,0.5,46
CCOc1nc(NC(=O)N)nc(n1)NC,,0,0.45708207665772804,0.042917923342271985,0.5,10
OC(=O)[C@H]1N[C@@H](C)c2c(C1)c1ccccc1[nH]2,,0,1.0,0.0,1.0,6
O[Cl](=O)(=O)=O.CC[N+](=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N)CC,,1,0.0,0.8636363636363636,0.8636363636363636,2
O[C@@H]1C[C@@]2(C)[C@H]([C@]([C@@H]1O)(C)C(=O)O)CC[C@@]1([C@@H]2CC=C2[C@]1(C)CC[C@]1([C@H]2CC(C)(C)CC1)C(=O)O)C,,0,1.0,0.0,1.0,2
[O-][N+](=O)c1ccccc1Br,,1,0.0,0.7272727272727273,0.7272727272727273,3
[O-][N+](=O)c1ccc2c(c1)c(N)c1c(n2)cccc1,,1,0.0,0.7333333333333333,0.7333333333333333,16
CCOc1cccc2c1nccc2,,1,0.21577187805518339,0.355656693373388,0.5714285714285714,148
CCCCOc1ccc2c(n1)c(NCCCN(CCCl)CC)c1c(n2)cc(cc1)Cl.Cl.Cl.O,,1,0.0,0.8235294117647058,0.8235294117647058,7
N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](c1ccc(cc1)Cl)C(C)C,,0,1.0,0.0,1.0,2
Cc1cccc(c1)N.Cl,,1,0.40250510168179576,0.486383787207093,0.8888888888888888,5
Oc1cc2cccc3c2c2c1c(ccc2cc3)[N+](=O)[O-],,1,0.04554819056695285,0.7544518094330472,0.8,35
OCc1c(O[C@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,,1,0.3909710391822828,0.6090289608177173,1.0,5
c1ccc2c(c1)nc1c(c2)c2ccccc2c2c1cccc2,,1,0.19431578914628456,0.7147751199446245,0.9090909090909091,15
O=c1oc2ccc(cc2c2c1cccc2)[N+](=O)[O-],,1,0.0,0.8235294117647058,0.8235294117647058,9
O=c1oc(c(o1)CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(c1n2[C@H](C)S1)C(=O)O)C,,1,0.46549441806499586,0.5345055819350042,1.0,14
[O-][N+](=O)c1ccc2c(c1)cccc2,,1,0.08651365278626649,0.8134863472137335,0.9,81
ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@@H]1[C@H]2[C@H]2C[C@@H]1[C@@H]1[C@H]2O1)(Cl)Cl)Cl,,0,0.42857142857142855,0.0,0.42857142857142855,6
ONc1ccc(c(c1)[N+](=O)[O-])C,,1,0.13893213892397888,0.3610678610760211,0.5,142
[O-][N+](=O)c1ccc(o1)/C=C/c1ccc(cc1)C(=O)O,,1,0.05160324595303094,0.4189849893410867,0.47058823529411764,84
CCCN=NC(OO)(C)C,,1,0.3116883116883117,0.4155844155844156,0.7272727272727273,2
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCC,,1,0.0,0.7222222222222222,0.7222222222222222,7
c1cc(OCC2CO2)c2c(c1)cns2,,1,0.0,1.0,1.0,4
[O-][N+](=O)c1cccc2c1c1ccccc1o2,,1,0.0,0.7142857142857143,0.7142857142857143,7
Cn1cnc2c1c(=O)[nH]c(=O)n2C,,0,0.3953163701868948,0.20468362981310512,0.6,4
OC(=O)[C@]1(C)CCC[C@@]2(C1CC[C@]13C2CC[C@@](C3)(C(=O)C1)C)C,,0,0.36358447488584467,0.17808219178082194,0.5416666666666666,3
NN1C(=O)c2c(C1=O)cccc2,,0,0.2629583894402506,0.18148605500419387,0.4444444444444444,21
O=CC(=O)c1ccccc1,,0,0.32551644985057376,0.1744835501494262,0.5,39
OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c(=O)[nH]c1=O)C(F)(F)F,,0,0.5633758448203444,0.18662415517965558,0.75,17
Oc1ccc2c(c1)ccc(c2)SSc1ccc2c(c1)ccc(c2)O,,1,0.22498498254841096,0.32046956290613443,0.5454545454545454,135
OS(=O)(=O)c1cc2cc(c(c(c2c(c1/N=N/c1ccc(cc1)/N=N/c1ccc(cc1N)N)O)N)/N=N/c1ccc(cc1)/N=N/c1ccc(cc1N)N)S(=O)(=O)O.[Na+].[Na+],,1,0.13191653822673563,0.8226289163187189,0.9545454545454546,12
OCCNC(=O)N(CCCl)N=O,,1,0.0,0.6923076923076923,0.6923076923076923,24
[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,,0,0.5714285714285714,0.0,0.5714285714285714,4
ClCCSCc1ccccc1,,1,0.16374269005847955,0.2807017543859649,0.4444444444444444,7
COC1=CC(=O)c2c(C1=O)ncc1c2[nH]c2c1CCCC2,,1,0.0,0.6956521739130435,0.6956521739130435,8
CC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O,,1,0.19629969820233564,0.49120030179766433,0.6875,3
CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)O)O,,0,0.6923076923076923,0.0,0.6923076923076923,10
N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1,,1,0.07402111306839537,0.8490558100085277,0.9230769230769231,13
Cc1cc(C)cc(c1)N,,0,0.7142857142857143,0.0,0.7142857142857143,2
ClC(C1=C(Cl)C(=O)OC1)Cl,,1,0.0,0.5,0.5,17
OC1C2OC2c2c(C1O)ccc1c2cc2cccc3c2c1C=C3,,1,0.0959938578978123,0.9040061421021877,1.0,18
Sc1ncnc2c1[nH]cn2,,1,0.0,1.0,1.0,2
CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,,1,0.09626005369537068,0.18151772408240707,0.2777777777777778,20
O/N=c/1\[nH]c2c(n1C)ccc1c2cccn1,,1,0.0,0.5555555555555556,0.5555555555555556,2
C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O.Cl.Cl,,0,0.9599999999999999,0.0,0.96,6
C=C[C@H](c1ccc(c2c1cccc2)OC)OC(=O)C,,1,0.16812413559308415,0.4108232328279685,0.5789473684210527,52
O=Cc1ccc(cc1)[N+](=O)[O-],,1,0.0,0.8181818181818183,0.8181818181818182,5
ClCCNC(=O)Sc1[nH]cnc2-c1ncn2,,1,0.05285428751341938,0.3221457124865806,0.375,12
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,,0,0.5428662204202551,0.09999092243688773,0.6428571428571429,14
CNC(=O)N(c1nc2c(s1)cccc2)C,,0,0.21558768070395976,0.07012660501032594,0.2857142857142857,9
CCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C.Cl,,0,0.9166666666666666,0.0,0.9166666666666666,3
OC(=O)c1cnccc1C(F)(F)F,,0,0.5,0.0,0.5,15
O[C@@H]1[C@@H](O)C[C@@](C[C@H]1O)(O)C(=O)O,,0,0.4,0.0,0.4,7
COC(=O)C1(OC1(CC)C(O)C)C(=O)N,,1,0.0,0.5,0.5,8
Nc1ccc(c(c1)Cl)C.Cl,,1,0.2500289506829883,0.6499710493170117,0.9,133
O=CCCCC=O,,0,0.5,0.0,0.5,5
COc1cc(ccc1/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)O)c1ccc(c(c1)OC)/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)O,,1,0.4166432386842845,0.5833567613157155,1.0,5
N1CCNCC1,,1,0.4578313253012049,0.5421686746987953,1.0,12
COC(=O)C=C,,0,0.3304307648564117,0.1695692351435883,0.5,31
O=C(C1=C(O)c2sccc2S(=O)(=O)N1C)Nc1ccccn1,,,,,0.13636363636363635,0
CCCC[C@H](COCCCN)CC,,0,0.4471813298651068,0.05281867013489327,0.5,65
OC(=O)CSc1ccc2-c3ccccc3C(=O)c3c2c1ccc3,,1,0.12123613312202852,0.4696729577870624,0.5909090909090909,5
CCCC/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,,1,0.0,1.0,1.0,8
O=CNNc1scc(n1)c1ccc(o1)[N+](=O)[O-],,1,0.0,0.631578947368421,0.631578947368421,2
NCN,,,,,0.0,0
O=C/C(=C(/C(=O)O)\Cl)/C(Cl)Cl,,1,0.0,1.0,1.0,4
ClC(=C1OC(=O)C(=C1)Cl)Cl,,1,0.0,0.5,0.5,2
CN(CCNC(=O)c1cccc2c1Oc1ccccc1O2)C,,1,0.13374082587253847,0.41625917412746166,0.55,30
CC[C@]1(OCCc2c1[nH]c1c2cc(cc1CC)O)CC(=O)O,,0,0.5255465278453505,0.1827868054879829,0.7083333333333334,4
C([C@@H]1OC1)C[C@@H]1OC1,,0,0.7174887892376681,0.2825112107623319,1.0,10
OC(=O)/C=C/c1cccc(c1)[N+](=O)[O-],,1,0.3088900397613308,0.5372638063925154,0.8461538461538461,8
CCOCC=O,,0,0.3044441073866222,0.09555589261337782,0.4,9
ClCc1ccc2-c3c(-c4c2c1ccc4)cccc3,,1,0.17578042470879324,0.6424013934730249,0.8181818181818182,10
COC(=O)/C(=C/c1ccc(o1)[N+](=O)[O-])/[N+](=O)[O-],,1,0.4133822181484877,0.5866177818515124,1.0,4
CCCCOCCOC(=O)COc1ccc(cc1Cl)Cl,,0,0.75,0.0,0.75,5
NC1CCN(C1)c1nc2n(cc(c(=O)c2cc1F)C(=O)O)c1ccc(cc1F)F,,1,0.1446448439458516,0.28778758848658087,0.43243243243243246,5
CC(N=C=NC(C)C)C,,,,,0.2857142857142857,1
C=CC(c1cc2cc3C[C@H](Oc3cc2oc1=O)C(OC(=O)C)(C)C)(C)C,,0,0.5813953488372093,0.41860465116279066,1.0,2
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0,1,0.0,0.6470588235294118,0.6470588235294118,2
BrC(C=O)CBr,,,,,1.0,1
ON1C(C)(C)C[C@@H](C1(C)C)C(=O)N,,0,0.8969258589511754,0.10307414104882459,1.0,6
CNc1ccc(cc1)/N=N/c1ccc(cc1)N(C(=O)C)C,,1,0.302491103202847,0.697508896797153,1.0,3
OC1C2OC2c2c(C1O)ccc1c2cc2ccccc2c1C,,1,0.13058058159891672,0.8694194184010833,1.0,37
CC[C@]1(OCCc2c1[nH]c1c2cccc1[C@H](O)C)CC(=O)O,,0,0.8579176179579776,0.14208238204202242,1.0,6
ClC([N+](=O)[O-])Cl,,1,0.07384496423738643,0.21186932147689927,0.2857142857142857,12
NC1CC(C)(C)N(C(C1)(C)C)O,,0,0.3668469812845862,0.07759746315985824,0.4444444444444444,7
O=C/C=C/c1ccco1,,0,0.710207205085943,0.28979279491405696,1.0,11
O=C(C1C(=O)NC(=S)NC1=O)Nc1ccccc1,,0,0.20953510561352603,0.17508027900185863,0.38461538461538464,58
COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)N(C(=O)C)O,,1,0.20877374404733626,0.47304443777084554,0.6818181818181818,20
COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,,0,0.5834446140217499,0.10405538597825008,0.6875,9
CCOc1ccc(cc1N)N,,1,0.0,0.6363636363636364,0.6363636363636364,4
Cc1cscc1,,,,,0.21052631578947367,1
CCOC(=O)N,,1,0.11383144143408737,0.3306130030103571,0.4444444444444444,15
N#CCCN(c1ccc(cc1)N=Nc1ccc2c(c1)scn2)C,,1,0.0,0.6842105263157896,0.6842105263157895,5
C[C@H]1CCOS(=O)(=O)O1,,1,0.0,0.4444444444444445,0.4444444444444444,2
S=c1ssc(c1C)c1cnccn1,,,,,0.16666666666666666,0
C1CC[C@@]2(CO1)CO2,,0,0.5169095471413828,0.4830904528586173,1.0,22
O[C@H]1C(OC[C@H]([C@@H]1O)O)Nc1ccc(cc1)C,,0,0.3995560488346282,0.18867924528301885,0.5882352941176471,3
CN[C@@H](C(=O)N([C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)[C@H](c1ccc(cc1)O)C(=O)N)CC(=O)O,,0,0.39473684210526316,0.0,0.39473684210526316,8
NCC(=O)Nc1ccccc1,,0,0.44643744994818907,0.44245143894069977,0.8888888888888888,92
OC[C@H]1CCCO1,,0,0.7420501900719598,0.25794980992804023,1.0,41
OC(=O)c1c(C(=O)O)c(Br)c(c(c1Br)Br)Br,,0,0.3,0.0,0.3,10
O[C@@H]1C=Cc2c([C@H]1O)c1ccc3c(c1cc2[N+](=O)[O-])cccc3,,1,0.0695025710351629,0.5304974289648371,0.6,8
NC(=O)c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.8333333333333335,0.8333333333333334,2
CCCCN(CCCO)N=O,,1,0.0,0.8181818181818182,0.8181818181818182,10
CCN(CCNc1ccc2c3c1c(=O)c1cc(O)ccc1n3c(n2)C)CC,,1,0.0,0.7407407407407407,0.7407407407407407,9
COc1nncc2c1nccc2,,1,0.17821778706008512,0.3217822129399148,0.5,54
COc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)OC,,1,0.1605337810092368,0.7769662189907631,0.9375,9
Clc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],,1,0.0,0.8888888888888888,0.8888888888888888,18
O1CCOCCOCCOCC1,,0,0.8,0.2,1.0,5
CCOC(=O)c1ccccc1C(=O)OCC,,0,0.5833333333333334,0.0,0.5833333333333334,2
CCOc1ccccc1N,,1,0.0,0.5833333333333334,0.5833333333333334,4
Nc1scc(n1)c1ccccc1,,1,0.1630686916884789,0.33693130831152107,0.5,27
O1CCOCCOc2c(OCCOCC1)cccc2,,0,0.2793223940089523,0.12067760599104772,0.4,32
COP(=S)(SCC(=O)N(C=O)C)OC,,0,0.3020421607378129,0.16462450592885378,0.4666666666666667,4
CCC([N+](=O)[O-])CC,,0,0.3404942541270064,0.2150613014285492,0.5555555555555556,16
Nc1cc(Cl)c(c(c1)Cl)N,,1,0.18619640619140376,0.31380359380859624,0.5,49
Cc1ccc2c(c1)c1cc(C)ccc1cc2,,1,0.12981322758091338,0.7451867724190865,0.875,20
CC(=O)c1ccco1,,0,0.30757119386637466,0.05606516976998906,0.36363636363636365,8
NCCCNCCCCN(N(N=O)O)CCCN,,0,0.3614958918992327,0.05517077476743396,0.4166666666666667,10
NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-],,1,0.006678788034763261,0.49332121196523676,0.5,51
CCCC(=C)C=O,,1,0.2866449511400651,0.3800217155266015,0.6666666666666666,9
[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c(cc2)ccc1,,1,0.03018513124402057,0.9698148687559793,1.0,83
CCCCN(CCC(=O)C)N=O,,1,0.0,0.5833333333333334,0.5833333333333334,5
CCN(c1ccc(cc1)/N=N/c1ccccc1)CC,,1,0.49083473307529396,0.5091652669247061,1.0,7
O[C@@H]1C=Cc2c([C@H]1O)cc1c3c2ccc2c3c(cc1)c(cc2)[N+](=O)[O-],,1,0.03427024210085081,0.6179036709426274,0.6521739130434783,17
OC1C=Cc2c(C1O)c1cc3ccc4c(c3cc1cc2)cccc4,,1,0.041284675219181985,0.8920486581141513,0.9333333333333333,20
OC(=O)C(c1cc(ccc1O)OS(=O)(=O)C)(C)C,,0,0.2367331225720652,0.06761470351489134,0.30434782608695654,4
NC(=N)c1ccc(cc1)c1cc2c(s1)cc(cc2)C(=N)N,,0,0.27990326289497686,0.08373310074138683,0.36363636363636365,4
CN(C[C@@H](Cl)C)C,,1,0.08625336927223719,0.1994609164420485,0.2857142857142857,7
OC(COc1cccc2c1cccc2)CNC(=O)C,,1,0.14927045083427257,0.30072954916572747,0.45,65
OC1=C(O)C(=O)C1=O,,0,0.5,0.0,0.5,3
O=NN1CCCC1,,1,0.0,0.8333333333333334,0.8333333333333334,12
Clc1cc(C)c2c(c1)c(=O)n(c(n2)C1=NN=C([CH]1)Br)C,,,,,0.32142857142857145,1
CN(CCNC(=O)c1cccc2c1nc(o2)c1ccccc1)C,,1,0.2012780485433038,0.43508558782033263,0.6363636363636364,30
COc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,,0,0.5833333333333334,0.0,0.5833333333333334,4
CC(=O)Nc1ccc2c(c1)cccn2,,1,0.3766816143497758,0.4233183856502242,0.8,4
CCCCCCCC1CCC(=O)O1,,0,1.0,0.0,1.0,2
OC(=O)c1ncc(cc1Cl)C(F)(F)F,,0,0.33609382773686314,0.07567087814548974,0.4117647058823529,15
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,,0,0.436226005651719,0.07990302660634553,0.5161290322580645,24
Cc1cccc2-c3c([C@H](c12)C)cccc3,,1,0.09043927648578812,0.9095607235142118,1.0,9
COC(=O)c1ccccc1C(=O)OC,,0,0.7500000000000001,0.0,0.75,3
COP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,,0,0.3193916349809886,0.1606083650190114,0.48,5
O1C[C@@H]1[C@@H]1OC1,,1,0.07380073800738007,0.3547706905640485,0.42857142857142855,42
Cc1cccc2c1-c1ccccc1[C@@H]2C,,1,0.2889145530730393,0.7110854469269607,1.0,12
O=C1c2ccc3c(c2C(=O)c2c1c1sc(nc1cc2)c1ccccc1)sc(n3)c1ccccc1,,1,0.11012767812955468,0.24701517901330247,0.35714285714285715,70
Oc1ccccc1/C=N/c1snc2c1cccc2,,1,0.25679835813237556,0.46542386408984665,0.7222222222222222,3
CCOc1ccc(cc1)[N+](=O)[O-],,1,0.26673701489037405,0.5665963184429593,0.8333333333333334,4
c1ccc2c(c1)C1=C3OC3=C3C1C(=c1ccccc1=C3)C2,,,,,0.17647058823529413,0
N[C@@H]1CCC[C@H](C1)N,,0,1.0,0.0,1.0,3
[O-][N+](=O)c1ccc(o1)/C=N/N1CC(NC1=O)C,,1,0.0,0.65,0.65,2
COC(=O)C(NC(=O)C)CSCC(c1ccccc1)Br,,1,0.0,0.55,0.55,4
O=C(c1ccc(cc1)[N+](=O)[O-])[C@H]1O[C@@H]1c1ccccc1,,0,0.7581251487033072,0.24187485129669284,1.0,12
Oc1c(C)cc(c2c1C(=O)c1ccccc1C2=O)O,,1,0.0,0.7692307692307693,0.7692307692307693,11
N#Cc1nn(c(c1S(=O)(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,,0,0.5454545454545454,0.0,0.5454545454545454,8
Clc1nncc2c1cncc2,,0,0.6923076923076923,0.0,0.6923076923076923,2
OS(=O)(=O)c1ccc2c(c1)c(/N=N/c1ccc(c(c1)C(=O)O)O)ccc2/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O,,0,0.5354307560310891,0.4645692439689109,1.0,12
Oc1c(Br)cc2c(c1Br)oc1c(c2=O)c(C(=O)O)c(c(c1Cl)Cl)Cl,,,,,0.36666666666666664,1
Oc1c(O)cc(c2c1C(=O)c1ccccc1C2=O)O,,1,0.0,0.7499999999999999,0.75,9
COc1ccc2c(-c3c(OC)c(OC)cc4c3c(C2=O)ncc4)c1,,1,0.0,0.8571428571428571,0.8571428571428571,5
CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,,0,0.6923076923076923,0.0,0.6923076923076923,2
C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C,,0,0.8610954067625594,0.1389045932374407,1.0,21
Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,,0,0.5652173913043478,0.0,0.5652173913043478,2
CCCCCN(CCCC)N=O,,1,0.0,1.0,1.0,16
[O-][N+](=O)c1cnc2c(c1C)nc1n2cccc1C,,1,0.08219321956896036,0.6020173067468291,0.6842105263157895,38
CCCCCCOC(=O)c1ccccc1,,0,0.8333333333333334,0.0,0.8333333333333334,17
CCc1cccc2c1[nH]c1c2CCOC1(C)CC,,0,1.0,0.0,1.0,4
COc1ccc(cc1)c1nc(c([nH]1)c1ccc(cc1)OC)c1ccc(cc1)OC,,1,0.0,0.6923076923076923,0.6923076923076923,5