COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](O)CC(=O)c1c(=O)o2)C=CO3,,1,0.0,1.0,1.0,8
COc1nsc2c1cccc2N,,1,0.0,0.625,0.625,2
O=C1CCc2c1c(C)c(C)c1c2ccc2c1cccc2,,1,0.0,0.6666666666666666,0.6666666666666666,5
[O-][N+](=O)NC(=N)N(N=O)CCC,,1,0.0,0.7857142857142857,0.7857142857142857,5
COc1c2cc(OC)ccc2nc2c1cco2,,1,0.09271785582882856,0.6719880265241126,0.7647058823529411,8
C=CCOC(=O)c1ccccc1N,,0,0.5714285714285714,0.0,0.5714285714285714,2
CC(CNc1snc2c1cccc2)C,,0,0.6666666666666666,0.0,0.6666666666666666,7
[Al]#P,,,,,0.0,0
O=S1(=O)OCCCO1,,1,0.0,0.4444444444444445,0.4444444444444444,3
C#C[C@]1(O)CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O,,0,1.0,0.0,1.0,5
OC(=O)CS,,,,,0.8,1
CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC,,0,0.6153846153846154,0.0,0.6153846153846154,6
Nc1nc2c([nH]1)cccc2,,1,0.1409178286339516,0.3590821713660484,0.5,53
O=C(c1ccccc1)[C@@H]1O[C@H]1c1ccc(cc1)[N+](=O)[O-],,0,0.5528819250139899,0.44711807498601003,1.0,10
C/C=C\1/CC(C)C(C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C,,0,0.25374167865930053,0.12463669971907787,0.3783783783783784,6
Cc1ccc(c(c1)S(=O)(=O)O)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N,,1,0.17868085616722815,0.30131914383277186,0.48,86
CCCNCCC,,0,0.5,0.0,0.5,10
O=c1ccc2c(o1)cc1c(c2)C[C@@H](O1)C(O)(C)C,,1,0.0,1.0,1.0,2
O1CCOCCOCCOCCOCC1,,0,0.8,0.2,1.0,5
N#CCC[C@H](C#N)C,,0,0.375,0.0,0.375,5
ClCC(=O)Nc1snc2c1ccc(c2)Cl,,0,0.383419689119171,0.38128619323377017,0.7647058823529411,4
Clc1ccc(c(c1)Nc1ccccc1C(=O)O)C(=O)O.[Na+].[Na+],,0,0.5630757808366944,0.36000114224022867,0.9230769230769231,102
CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Cl,,1,0.0,0.8235294117647058,0.8235294117647058,9
Nc1ccc(cc1C)NOS(=O)(=O)O,,1,0.05329815129517414,0.47611361341070824,0.5294117647058824,45
CC(CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C)C,,0,0.7272727272727273,0.0,0.7272727272727273,3
O=C1CCC(N1)C(=O)N1CSCC1C(=O)O,,0,0.6543685917097538,0.34563140829024624,1.0,8
O=C1C=Cc2c(C1=O)cccc2,,0,0.34224924012158053,0.25775075987841944,0.6,7
COc1nsc2c1cccc2OCC1CO1,,1,0.0,1.0,1.0,9
CCCCC1CO1,,0,0.7903225806451613,0.20967741935483872,1.0,10
CNC(=O)ONC(=O)C,,1,0.1106597020700329,0.2893402979299671,0.4,6
C(COC[C@@H]1OC1)CCOC[C@@H]1OC1,,1,0.15498154981549814,0.5950184501845018,0.75,5
O=C1C=C(C)C(=O)c2c1cccc2,,0,0.37737075997427444,0.31493693233341785,0.6923076923076923,45
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N,,0,0.5034061010098443,0.49659389899015577,1.0,18
Br/C(=C\c1ccccc1)/[N+](=O)[O-],,1,0.13776453128847949,0.16223546871152053,0.3,16
CC(=O)Nc1ccc(cc1)O,,0,0.44431499617723097,0.3738668220045874,0.8181818181818182,6
Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,,1,0.1072500307380631,0.4260833025952702,0.5333333333333333,392
Nc1cccc2c1snc2,,1,0.10651642595219933,0.4649121454763721,0.5714285714285714,91
OC1C2OC2c2c(C1O)ccc1c2ccc2c1cccc2,,1,0.17485157934277518,0.8251484206572249,1.0,37
Cc1cccc(c1)[N+](=O)[O-],,1,0.21817701233079334,0.5818229876692068,0.8,31
C1=C[C@H]2[C@@H](C1)[C@@H]1C=C[C@H]2C1,,0,0.39999999999999997,0.0,0.4,4
Fc1ccc(c(c1)[N+](=O)[O-])F,,1,0.13528224906422015,0.4480510842691133,0.5833333333333334,49
ONc1c(C)cccc1C,,1,0.28513478692517796,0.3815318797414886,0.6666666666666666,117
COCCOCCOP1(OCCOCCOC)NP(OCCOCCOC)(OCCOCCOC)NP(N1)(OCCOCCOC)OCCOCCOC,,0,0.30464729633441534,0.1953527036655847,0.5,11
Oc1cccc2c1ccc1c2c2c([nH]1)ccc1c2cccc1,,1,0.16625627986331992,0.6194580058509658,0.7857142857142857,15
CCOC(=O)c1cc2cc3CCCN4c3c(c2oc1=O)CCC4,,1,0.0,0.5217391304347826,0.5217391304347826,2
O=C1CC[C@H](C(=O)N1)N1C(=O)c2c(C1=O)cccc2,,0,0.6530717771386098,0.3469282228613903,1.0,6
C/C=C/C=O,,1,0.17985318107667211,0.820146818923328,1.0,17
COc1cc2CCN(C3c2c(-c2cc4OCOc4cc2C3)c1O)C,,1,0.0,0.8571428571428571,0.8571428571428571,7
CC(=O)N/N=C/C1=CN(O)c2c(N1O)cccc2,,1,0.0,0.5,0.5,2
CCN(c1ccc2c(c1)oc(=O)cc2C)CC,,0,0.7222222222222222,0.0,0.7222222222222222,3
Cc1c2C3OC3c3c(-c2cc2c1cccc2)cccc3,,1,0.0746761493522987,0.9253238506477013,1.0,23
CN1CCOCC1,,0,0.3203959611124655,0.10817546745896307,0.42857142857142855,12
O=CC(=O)C,,1,0.07207207207207207,0.26126126126126126,0.3333333333333333,4
Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,,0,0.3568743139092325,0.05979235275743418,0.4166666666666667,25
C1CCCN1,,0,0.7500000000000001,0.0,0.75,2
COc1cc(ccc1NC(=O)C)NC(=O)C,,1,0.0,0.6,0.6,2
ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2cccc1)CC,,1,0.0,0.9523809523809523,0.9523809523809523,12
CNCCS(=O)(=O)O,,0,0.4444444444444444,0.0,0.4444444444444444,2
CCCCCCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCCCCCC,,1,0.0,1.0,1.0,9
C1CCCC2C(CC1)O2,,0,0.8360655737704918,0.1639344262295082,1.0,7
Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)O,,0,0.6153846153846154,0.0,0.6153846153846154,3
OC1C=Cc2c(C1O)cc1c3c2-c2ccccc2-c3cc2c1cccc2,,1,0.09227776410951082,0.9077222358904891,1.0,31
CCCCCCCCCCC(=O)C(=O)c1ccccc1C(=O)O,,0,0.3427404247738108,0.020895938862552855,0.36363636363636365,49
Cc1ccc(cc1)S(=O)(=O)OCc1ccc(cc1)[N+](=O)[O-],,0,0.6666666666666666,0.0,0.6666666666666666,2
[O-][N+](=O)c1cc2cccc3c2c2c1cccc2c1c3CCCC1,,1,0.05001867255496581,0.8166479941117009,0.8666666666666667,34
Nc1cc(N)c(cc1/N=N/c1ccccc1C)C,,1,0.0,1.0,1.0,9
CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,,1,0.16686748564462348,0.3331325143553765,0.5,21
Cc1c(C)c2ccccc2c2c1c(N)c1ccccc1n2,,1,0.0,0.5714285714285714,0.5714285714285714,3
OC1C2OC2c2c(C1O)ccc1c2ccc[n+]1[O-],,1,0.25983667409057165,0.406829992576095,0.6666666666666666,6
COc1ccc(cc1)C(=O)C1OC1c1ccccc1,,0,0.5668629135681241,0.43313708643187576,1.0,10
O=Cc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C,,1,0.3700440528634361,0.629955947136564,1.0,5
O=Nc1cc(ccc1C)[N+](=O)[O-],,1,0.10663819158998332,0.4318233468715551,0.5384615384615384,462
CC(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C,,0,0.6569237027136964,0.3430762972863037,1.0,5
OCC(C(CO)O)NC(=O)C1CC([N+](=O)C1(C)C)(C)C,,,,,0.17647058823529413,0
CC(CCON=O)C,,1,0.052681992337164744,0.39176245210727967,0.4444444444444444,5
Clc1ccc2c(c1)nc([nH]2)N,,0,0.3281324956158523,0.2872521197687632,0.6153846153846154,68
OCCCN(N=O)CC,,1,0.0,0.7272727272727273,0.7272727272727273,4
Oc1ccc(cc1)CCC(=O)c1c(O)cc(cc1O)O,,0,0.5294117647058824,0.0,0.5294117647058824,2
[O-][N+](=O)NC1=NCC(N1Cc1ccc(nc1)Cl)O,,0,0.5652173913043478,0.0,0.5652173913043478,4
O1CC1Cc1ccccc1,,1,0.0,0.7777777777777778,0.7777777777777778,11
CCCCC/C(=C/c1ccccc1)/C=O,,0,0.8804982033220935,0.11950179667790649,1.0,76
Nc1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O,,0,0.5298528186614829,0.1624548736462094,0.6923076923076923,4
CCOC(=O)C(=NNc1ccc(cc1)c1ccc(cc1)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC,,0,0.6875,0.0,0.6875,2
CCCCCCCCOP(=O)(OCCCCCCCC)OCCCCCCCC,,0,0.875,0.0,0.875,2
[O-][N+](=O)c1cc(C)c(c(c1)[N+](=O)[O-])C,,1,0.0,0.6363636363636364,0.6363636363636364,5
ONc1ccc(cc1)/N=N/c1ccccc1,,1,0.0,1.0,1.0,2
OS(=O)(=O)O.COc1cc2N(C)[C@H]3[C@@]4(c2cc1[C@]1(C[C@H]2C[N@@](CCc5c1[nH]c1c5cccc1)C[C@](C2)(O)CC)C(=O)OC)CC[N@@]1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1,,0,0.9464285714285714,0.0,0.9464285714285714,3
N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)C(=O)O)cccc1,,1,0.08863091153267841,0.6613690884673216,0.75,8
Fc1c(F)c(F)c(c(c1F)Cl)F,,0,0.8333333333333334,0.0,0.8333333333333334,3
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(O)nc(n2)N,,0,0.7419354838709677,0.0,0.7419354838709677,2
C[C@]1(OC1)c1ccccc1,,1,0.12380158399333055,0.8761984160066695,1.0,7
[O-][N+](=C1CCCC1)[O-],,,,,0.2857142857142857,1
O=CN(/C(=C(\SC(=O)c1ccccc1)/CCOC(=O)c1ccccc1)/C)Cc1cnc(nc1N)C,,0,0.489331854314588,0.12831520450894152,0.6176470588235294,3
N#CCCNCCC#N,,0,0.42857142857142855,0.0,0.42857142857142855,6
CC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O,,1,0.19629969820233564,0.49120030179766433,0.6875,3
O=C1c2ccccc2-c2c3c1nccc3cc1c2OCO1,,1,0.24329159212880141,0.5662322173950081,0.8095238095238095,3
O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1,,1,0.12455723920300268,0.2643316496858862,0.3888888888888889,27
OC1=C(O)C(=O)C1=O,,0,0.5,0.0,0.5,3
O[C@@H]1CC[C@@H](CC1)NC(=O)N1C(=O)S[C@H]([C@@H]1C)c1ccc(cc1)Cl,,0,1.0,0.0,1.0,6
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,,1,0.03580550607187717,0.9641944939281228,1.0,93
c1cc2ccc3c4c2c(c1)ccc4cnc3,,1,0.20101945581161604,0.4656472108550506,0.6666666666666666,7
COc1nc2c(CBr)cccc2nc1OC,,1,0.15581749107733625,0.3441825089226637,0.5,18
CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,,0,1.0,0.0,1.0,15
C=C[C@@](OC(=O)c1ccccc1N)(CCC=C(C)C)C,,0,0.3416883653146953,0.058311634685304724,0.4,17
Clc1ccc(cc1)[C@H]1OC(=O)[C@@](C1)(Cn1cncn1)c1ccccc1,,0,1.0,0.0,1.0,31
CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC,,0,1.0,0.0,1.0,11
C=C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C(C1C)C)(C)O,,0,0.5078636959370904,0.20642201834862386,0.7142857142857143,3
Clc1cccc(c1)C(=O)Cl,,1,0.25378749364514497,0.5462125063548552,0.8,4
OS(=O)(=O)c1cc(ccc1/C=C/c1ccc(cc1S(=O)(=O)O)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1,,0,0.7604769869333856,0.18952301306661437,0.95,14
OCc1ccc(cc1)F,,0,0.2971286929172699,0.2028713070827301,0.5,44
Oc1ccc2c(c1)c1c(C)c(N)cc(c1[nH]2)C,,1,0.15700929431740873,0.579832810945749,0.7368421052631579,50
OCC1OC(C(C1O)O)n1cc(O)c(nc1=O)N,,0,1.0,0.0,1.0,4
O[C@H]1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4,,1,0.0,0.65,0.65,4
BrCC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],,1,0.0,0.7058823529411765,0.7058823529411765,2
OC1C2OC2c2c(C1O)ccc1c2c(C)c(C)c2c1cccc2,,1,0.12299425271396015,0.7191110104439346,0.8421052631578947,29
Cc1cn(CC(CN=N#N)O)c(=O)[nH]c1=O,,1,0.0,0.631578947368421,0.631578947368421,2
[O-][N+](=O)c1ccc(cc1)Sc1ccccc1,,1,0.186320937815387,0.5409517894573403,0.7272727272727273,8
CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O,,1,0.16393442622950818,0.7805100182149363,0.9444444444444444,4
COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@H]1C[C@H](N)[C@H]([C@@H](O1)C)O)C[C@](C2)(O)C(=O)C.Cl,,1,0.07871474576546224,0.8900352542345379,0.96875,20
Nc1sc2c(n1)c(C)ccc2,,1,0.25518349352433045,0.28327804493720793,0.5384615384615384,30
OC(=O)[C@@H](Cc1c[nH]c2c1cccc2)N,,0,0.6470588235294118,0.0,0.6470588235294118,3
Cc1ccc(c(c1)N)C,,1,0.0,0.7142857142857143,0.7142857142857143,6
O=S(CC(C(=O)O)O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1,,0,0.68,0.0,0.68,3
COc1c2c(O[C@H]3[C@H]2C=CO3)cc2c1c(=O)c1c(o2)c(CCC(O)(C)C)ccc1O,,1,0.20547995184063628,0.6516629053022208,0.8571428571428571,7
CCOP(=S)(Oc1cnc2c(n1)cccc2)OCC,,0,0.14413156686234538,0.14158271885194035,0.2857142857142857,12
O=CN(c1ccc(cc1)c1ccccc1)O,,1,0.4231415051137231,0.476858494886277,0.9,4
CCCCCCN(C(=O)N)N=O,,1,0.0,0.9090909090909091,0.9090909090909091,2
COc1cccc2c1C(=O)c1c(O)c3C(O)CC(Cc3c(c1C2=O)O)(O)C(=O)CO,,1,0.10302975720620255,0.6969702427937975,0.8,13
CN(CCNC(=O)c1cc2ccccc2c2c1nccc2)C,,1,0.07321021036711331,0.5934564562995532,0.6666666666666666,86
Oc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2([C@@H]1CC[C@@H]2O)C,,0,0.7272727272727273,0.0,0.7272727272727273,4
CNc1ccc2c(c1)c1cc(O)ccc1cc2,,1,0.0,0.5384615384615384,0.5384615384615384,2
CN(CCNC(=O)n1c2ccccc2c(=O)c2c1cccc2)C,,1,0.06434470729464133,0.28859646917594695,0.35294117647058826,22
CN(N=O)C[C@H](O)C,,1,0.0,0.6666666666666666,0.6666666666666666,2
[O-][N+](=O)c1cccc(c1C)N,,1,0.1320981906336796,0.6679018093663205,0.8,12
Cc1cc(C)cc(c1)O,,0,0.36597629502680906,0.18957926052874655,0.5555555555555556,73
Nc1ccc2c(c1)[s+]c1c(n2)ccc(c1)N,,1,0.0,0.9,0.9,3
C=CC(=O)OC(C)(C)C,,0,0.34491413742443905,0.09953030702000536,0.4444444444444444,26
OOC(c1ccccc1)(C)C,,0,0.33950043243515576,0.2854995675648443,0.625,17
O=C(N(c1ccccc1)C)c1csc(c1)[N+](=O)[O-],,1,0.0,0.6111111111111112,0.6111111111111112,8
OC(=O)CC(c1ccc(cc1)Cl)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C,,0,0.6923076923076923,0.0,0.6923076923076923,2
O[C@@H](COc1ccc(cc1C(=O)C)N)CNC(C)(C)C,,0,0.8947221835398971,0.10527781646010306,1.0,9
Oc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,,1,0.2095934983649453,0.7904065016350548,1.0,47
C=CCCC1CO1,,1,0.0,1.0,1.0,2
O=C(c1c(O)cc(cc1O)C(=O)O)C1CC1,,0,0.33855243320540307,0.04606295140998156,0.38461538461538464,17
c1ccc2c(n1)c1c(cc2)CCC2C1O2,,1,0.44202531645569615,0.5579746835443038,1.0,4
CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,,,,,0.26666666666666666,1
CC(=O)Nc1cccc(c1C(=O)O)N,,1,0.20689700811841855,0.29310299188158145,0.5,107
CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@@H]2C=C(C2=CC(=O)[C@H]3[C@@H]([C@]12C)C3)Cl)C(=O)C,,0,1.0,0.0,1.0,4
CCCCN(CCO)N=O,,1,0.0,0.7,0.7,11
OC1C2OC2c2c(C1O)ccc1c2ccc2c1cc(cc2)O,,1,0.10528818987632041,0.6315539153868376,0.7368421052631579,27
OC(COc1cccc2c1OCC(C2)O)CNC(C)C,,0,1.0,0.0,1.0,5
C[C@H]1CC(=O)O1,,0,0.2936500983608848,0.06998626527547887,0.36363636363636365,13
CC1=CC(C)(C)Nc2c1cccc2,,0,0.44529813752530506,0.08411362718057727,0.5294117647058824,5
N/N=C/1\N=NC=C2[C@@H]1C=CC=C2,,1,0.0,1.0,1.0,2
OC(=O)C(Oc1cccc2c1cccc2)C,,1,0.17076529910624708,0.29982293618787054,0.47058823529411764,128
COC(=O)COc1ccc(cc1Cl)Cl,,0,0.6874999999999999,0.0,0.6875,5
O[C@H]1[C@H]2O[C@H]2c2c([C@@H]1O)ccc1c2cc2ccccc2c1C,,1,0.14456552743841972,0.8554344725615802,1.0,34
O[C@@H]1c2ccccc2-c2c([C@H]1O)c1ccccc1cc2,,1,0.3589037525329387,0.6410962474670613,1.0,12
OC[C@H]1O[C@@H](O[C@]23CCC4[C@@](C2)(CC3=C)CCC2[C@@]4(C)CCC[C@@]2(C)C(=O)O[C@@H]2O[C@@H](CO)C([C@H](C2O)O)O)[C@@H]([C@H](C1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O,,0,0.6560301016419078,0.2814698983580923,0.9375,3
ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,,0,0.24376413387064905,0.060583692216307515,0.30434782608695654,10
COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,,0,0.8620689655172413,0.0,0.8620689655172413,3
CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1,,0,1.0,0.0,1.0,3
Cc1ccc(c(c1)C)OP(=O)(Oc1ccc(cc1C)C)Oc1ccc(cc1C)C,,0,0.5014925373134329,0.22578018995929447,0.7272727272727273,4
SC[C@@H](C(=O)O)NC(=O)C(S)(C)C,,0,0.8093385214007781,0.19066147859922178,1.0,4
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc(cc1)C(=O)C,,0,0.65,0.0,0.65,6
OC(=O)CC(C(=O)O)O,,0,0.9644175077592317,0.03558249224076835,1.0,20
C=CCOc1ccccc1OCC(CNC(C)C)O,,0,1.0,0.0,1.0,5
[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Cl,,1,0.08517066167933164,0.4148293383206683,0.5,471
N#N=NCC(C(=O)O)NC(=O)OC(C)(C)C,,1,0.0,0.5882352941176471,0.5882352941176471,6
Cc1ccc2c(c1)c(ccc2)[N+](=O)[O-],,1,0.04394425880029558,0.9560557411997044,1.0,47
CCCCCCCC/C=C/CCCCCCCC(=O)O.NCCO,,0,0.6923076923076923,0.0,0.6923076923076923,9
CCOC(=O)CCl,,0,0.33770003777428587,0.1067444066701586,0.4444444444444444,39
OCCN1CCNCC1,,1,0.3174603174603175,0.39682539682539686,0.7142857142857143,2
CC/C=C/C=C/C=C/C=C/C=C/OCC(CO)O,,1,0.0,1.0,1.0,9
C=CC(=O)OCCCCCCOC(=O)C=C,,0,1.0,0.0,1.0,6
CC(c1ccc(cc1)O)(CC(C)(C)C)C,,0,0.5297512780665524,0.05358205526678101,0.5833333333333334,50
COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,,0,0.9166666666666667,0.0,0.9166666666666666,19
OC(=O)C1NC(Cc2ccccc2O)c2c(C1)c1ccccc1[nH]2,,0,0.5909090909090909,0.0,0.5909090909090909,4
Oc1ccc2c(c1N=Nc1ccc(c(c1)S(=O)(=O)O)c1ccc(cc1S(=O)(=O)O)N=Nc1c(O)ccc3c1cccc3)cccc2,,0,0.5719537016943808,0.16488840356877701,0.7368421052631579,22
CNC(=O)Oc1cc2ccccc2c2c1cccc2,,1,0.28044871794871795,0.4887820512820513,0.7692307692307693,3
CCOc1ccc(cc1N)N,,1,0.20642173382678275,0.5208509934459445,0.7272727272727273,4
c1cc2cc3ccc4c(c3c3c2c(c1)C1OC31)cccc4,,1,0.0,1.0,1.0,19
Cc1c2ccccc2c(c2c1cccc2)C,,1,0.10334804607600388,0.6109376682097105,0.7142857142857143,13
O=C(N1CCCCC1)/C=C/C=C/c1ccc2c(c1)OCO2,,0,0.35267238326619893,0.028279997686182008,0.38095238095238093,13
O=NN(Cc1cccc(c1)C(F)(F)F)C,,1,0.0,0.6666666666666666,0.6666666666666666,2
Cc1cc(ccc1/N=N/c1c(O)ccc2c1cccc2)/N=N/c1ccccc1C,,1,0.47318835004501647,0.5268116499549835,1.0,22
CC(c1ccccc1)N(C)C,,0,0.8640573225572912,0.13594267744270874,1.0,13
O=c1ccc2c([nH]1)ccc1c2nc(n1C)N,,1,0.02424718281870564,0.5020686066549785,0.5263157894736842,45
Oc1ccc2c(c1)nc(n2C)N,,1,0.0,0.6666666666666666,0.6666666666666666,3
Nc1ccc2c(c1)ccc1c2cccc1,,1,0.16393195845250638,0.8360680415474936,1.0,17
COc1ccc(cc1)CN(c1ccccn1)CC[N+](C)(C)[O-],,0,0.6086956521739131,0.0,0.6086956521739131,3
CCOP(=O)(Oc1noc(c1)c1ccccc1)OCC,,0,0.1918792669780812,0.08084800574919151,0.2727272727272727,3
Cc1c[nH]c(=S)[nH]c1=O,,,,,0.2857142857142857,1
CCCCC(COC(=O)c1ccc(cc1)C(=O)OCC(CCCC)CC)CC,,0,1.0,0.0,1.0,8
OC(=O)COc1ccc2c(c1)cccc2,,1,0.27313391615086896,0.42686608384913105,0.7,170
CCCCCC(=O)O,,0,1.0,0.0,1.0,12
N1C2C1c1cccc3c1-c1c2cccc1C1C3N1,,1,0.0,0.7499999999999999,0.75,6
CNC(=O)ON.Cl,,1,0.35158070039201744,0.5055621567508397,0.8571428571428571,7
OC(=O)c1ccc(cc1)C,,0,0.4571670907548771,0.32061068702290074,0.7777777777777778,2
NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)Cc1ccccc1,,0,1.0,0.0,1.0,16
OCC(COP(=O)(O)O)O,,0,0.7095749263633045,0.19042507363669559,0.9,23
OC1C(OC2OC(C(=O)O)C(C(C2O)O)O)C(OC(C1O)C(=O)O)OC1CCC2(C(C1(C)C)CCC1(C2C(=O)C=C2C1(C)CCC1(C2CC(C)(CC1)C(=O)O)C)C)C,,0,0.8725641788439009,0.09802405645021668,0.9705882352941176,18
[O-][n+]1cccc2c1cccc2,,1,0.14165001678654435,0.3968115216749941,0.5384615384615384,108
CCOCn1c(=O)n(cc(c1=O)F)C(=O)c1cccc(c1)C(=O)Oc1nc(ccc1C#N)OC(=O)c1ccccc1,,,,,0.7714285714285715,1
O=C1C=Cc2c(C1=O)ccc1c2cc2ccccc2c1C,,1,0.41199700618907176,0.4768918826998171,0.8888888888888888,7
CCN(c1ccc2c(c1)[o+]c1c(n2)ccc(c1)N(CC)CC)CC,,1,0.15697300509086323,0.2596936615758034,0.4166666666666667,31
COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)O,,0,0.6204038725525379,0.079596127447462,0.7,21
Cc1ccc(cc1)OC[C@@H]1OC1,,1,0.0,0.6363636363636364,0.6363636363636364,9
CCCCOP(=O)(Oc1ccccc1)OCCCC,,0,0.40085029774988745,0.09914970225011253,0.5,38
[CH2]OC1C(=C(O)C=C([C]1C(=O)c1c(OC)ncc(c1C)Cl)C)OC,,,,,0.2647058823529412,1
C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CC[N@@]3[C@H]2[C@H](OC1=O)CC3,,1,0.0,1.0,1.0,3
CCOC(=O)CNC(=O)C(Br)(C)C,,0,0.35763448502854656,0.17569884830478674,0.5333333333333333,22
CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,,0,0.30434782608695654,0.0,0.30434782608695654,2
CCOc1cccc(c1)N,,1,0.36397748592870544,0.4360225140712946,0.8,4
COc1ccc2c(c1OC)nc1c(c2OC)CCO1,,1,0.10679862447538999,0.17891566123889574,0.2857142857142857,11
CCC(c1cc(n2nc3c(n2)cccc3)c(c(c1)C(CC)(C)C)O)(C)C,,0,0.3157894736842105,0.0,0.3157894736842105,2
CC(=O)OCc1ccc(cc1)N=Nc1ccc(cc1)COC(=O)C,,1,0.17704569606801274,0.8229543039319873,1.0,5
Nc1cc(C)c2c(c1C)c1ccccc1[nH]2,,1,0.0,0.6666666666666666,0.6666666666666666,3
CC(C(=O)O)Cl,,0,0.3131443298969072,0.06185567010309278,0.375,4
FCCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCN(CC1)C)c(c2)F,,1,0.0,0.5925925925925926,0.5925925925925926,2
OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2N,,1,0.4773280055594163,0.5226719944405838,1.0,9
ONC(=O)c1ccccc1O,,1,0.20409530467202613,0.3792380286613072,0.5833333333333334,3
Cc1ccc(cc1)NS(=O)(=O)c1cccc2c1nccc2,,0,0.9444444444444444,0.0,0.9444444444444444,9
OS(=O)(=O)O.Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,,1,0.0,0.75,0.75,5
Nc1cc(N)c(c(c1)[N+](=O)[O-])c1ccccc1,,1,0.0,0.9166666666666665,0.9166666666666666,8
Cc1cc(C)c(cc1N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O)S(=O)(=O)O,,0,0.95,0.0,0.95,3
CCc1c2ccc3c(c2cc2c1cccc2)[C@@H]1O[C@@H]1[C@@H]([C@H]3O)O,,1,0.11959543414853095,0.6581823436292469,0.7777777777777778,30
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Cl,,1,0.11989295272078503,0.6073797745519423,0.7272727272727273,11
CC(=O)c1ccc(cc1)[N+](=O)[O-],,1,0.35398230088495575,0.47935103244837757,0.8333333333333334,2
OC[C@H]1O[C@@H](C[C@@H]1O)n1cc(I)c(=N)[nH]c1=O,,0,0.6190476190476191,0.0,0.6190476190476191,2
Brc1cc2c(c(c1O)Br)Oc1c(C32OS(=O)(=O)c2c3cccc2)cc(c(c1Br)O)Br,,0,0.736842105263158,0.0,0.7368421052631579,3
OC(=O)CC(C(=O)O)N,,0,0.6077342725203129,0.2494085846225443,0.8571428571428571,66
O=C1NS(=O)(=O)c2c1cccc2C,,0,0.4050074925165471,0.16642107891202426,0.5714285714285714,24
O[C@@H]1C=Cc2c([C@H]1O)cc1c3c2ccc2c3c(cc1)c(cc2)[N+](=O)[O-],,1,0.047195569077151105,0.9528044309228489,1.0,18
O=C1CCCCC1=O,,1,0.13333333333333333,0.19999999999999998,0.3333333333333333,2
COC(=O)/C(=C/c1ccc(o1)[N+](=O)[O-])/[N+](=O)[O-],,1,0.40925589836660625,0.5907441016333939,1.0,4
OC(=O)/C=C/C=C/C(=O)O,,0,0.75,0.0,0.75,4
CCSCSP(=S)(OCC)OCC,,0,0.5454545454545454,0.0,0.5454545454545454,2
Cc1cc2cc3ccccc3cc2c2c1cccc2,,1,0.1387058374360372,0.8612941625639627,1.0,63
CCONC(=C1C(=O)CC(CC1=O)c1c(C)cc(cc1C)C)CC,,0,0.2222222222222222,0.0,0.2222222222222222,3
OC(=O)COc1ccc(cc1Cl)Cl.CNC,,0,0.8461538461538461,0.0,0.8461538461538461,5
Brc1ccc2c(c1)C1OC1C1C2CCCC1,,0,0.6875,0.0,0.6875,2
CCCC(=O)OCc1ccccc1[N+](=O)[O-],,0,0.5389084736910825,0.18331374853113988,0.7222222222222222,4
CCOCCc1c(nc(n2c1ncn2)N)c1ccccc1,,,,,0.7,1
c1ccc2c(c1)Cc1c(C2)c2ccccc2c2c1cccc2,,0,0.45579450418160095,0.3219832735961768,0.7777777777777778,3
Cc1ccc(cc1)S(=O)(=O)OCc1ccccc1,,0,0.47257445496641787,0.4365164541244913,0.9090909090909091,88
[O-][N+](=O)CCO,,0,0.24719707151446557,0.1278029284855344,0.375,13
CC/C=C/C=O,,0,0.75,0.0,0.75,2
CCOC(=O)c1ccccc1C(=O)OCC,,0,0.5833333333333334,0.0,0.5833333333333334,2
Clc1ccc(cc1)Cl,,0,0.75,0.0,0.75,3
[O-][N+](=O)c1ccc(cc1)c1ccc(cc1)C(C)(C)C,,1,0.057463098902833694,0.5258702344304996,0.5833333333333334,10
O[C@H]1C=Cc2c([C@@H]1O)ccc1c2c(cc2c1CCC2=O)C(F)(F)F,,1,0.10780099075540561,0.6005323425779278,0.7083333333333334,81
CCCCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C)CC(=C1)C,,1,0.0,0.8333333333333334,0.8333333333333334,4
OS(=O)(=O)O.CCN(c1ccc(cc1)/C(=C/1\C=CC(=[N+](CC)CC)C=C1)/c1ccccc1)CC,,0,0.4229726933592287,0.419132569798666,0.8421052631578947,24
COC(=C1C(=NC(=C([C@@H]1c1cccc(c1)[N+](=O)[O-])C(=O)OC/C=C/c1ccccc1)C)C)O,,0,0.5806451612903226,0.0,0.5806451612903226,3
CC(=O)Nc1ccc2c(c1)c1c(C)c3cnccc3c(c1[nH]2)C,,1,0.0,0.6086956521739131,0.6086956521739131,2
Nc1ccc(c(c1)[N+](=O)[O-])c1ccc(cc1N)[N+](=O)[O-],,1,0.0,0.7692307692307693,0.7692307692307693,19
CNC[C@H](c1cccc(c1)O)O,,0,0.9230769230769231,0.0,0.9230769230769231,4
[O-][N+](=O)NC(=N)N(N=O)CCCCC,,1,0.0,1.0,1.0,4
Cc1c2C3NC3c3c(-c2c(c2c1cccc2)C)cccc3,,1,0.0,0.7142857142857143,0.7142857142857143,9
Clc1cc(Cl)cc(c1Oc1ccc(cc1)[N+](=O)[O-])Cl,0,1,0.144037412314887,0.6559625876851131,0.8,5
COC(=O)[C@@]12O[C@@]2(C)[C@@](OC1=O)(C)O,,1,0.12079656341630195,0.31670343658369804,0.4375,11
O/N=C/c1cccc[n+]1COC[n+]1ccc(cc1)C(=O)N.Cl.Cl,,0,0.8636141748566909,0.07756229573154454,0.9411764705882353,7
c1ccc2-c3cc4ccc5c(c4cc3[C@@H]3[C@H](c2c1)O3)cccc5,,1,0.0,0.9090909090909091,0.9090909090909091,34
ClCCN(C(=O)NCC(=O)N)N=O,,1,0.01883277653850268,0.5145005567948306,0.5333333333333333,23
OC(=O)C1=CC2=CCC3C(C2(CC1)C)CCC1(C3CCC1C(=O)NC(C)(C)C)C,,0,0.9197333256398225,0.0802666743601776,1.0,8
COc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O,,0,0.631578947368421,0.0,0.631578947368421,2
CCOc1ccc(cc1)/N=[N+](/c1ccc(cc1)OCC)\[O-],,1,0.35408560311284043,0.6459143968871596,1.0,4
OS(=O)(=O)O.OCc1c2ccc3c(c2cc2c1cccc2)cccc3.[Na+],,1,0.0,0.6923076923076923,0.6923076923076923,7
CCOP(=O)(Oc1cc(C)nc(n1)C(C)C)OCC,,0,0.4826672808937004,0.09628008752735231,0.5789473684210527,4
c1ccc(cc1)Nc1ccccc1,,1,0.44067796610169496,0.5593220338983051,1.0,4
Clc1cc(Cl)c(c(c1Cl)O)Cl,,0,0.625,0.0,0.625,3
CCCCN(CCC(=O)OC)N=O,,1,0.08761990056703814,0.4508416378945004,0.5384615384615384,58
CCNC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O,,0,0.8904705790573638,0.10952942094263625,1.0,9
CNCC(=O)O,,0,0.3,0.0,0.3,8
Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O,,1,0.3591515516027917,0.40555433075014946,0.7647058823529411,5
CN(C(=S)N(C)C)C,,,,,0.42857142857142855,1
CCCCON(C(=O)c1ccc(cc1)[N+](=O)[O-])OC(=O)C,,1,0.0,0.7,0.7,11
c1cc2ccc3c4c2c(c1)ccc4ccc3[C@H]1OC1,,1,0.0,0.6666666666666666,0.6666666666666666,7
Nc1cccc(c1)[N+](=O)[O-],,1,0.0786930805851139,0.6990846971926639,0.7777777777777778,29
NN1C(=O)c2c(C1=O)cccc2,,0,0.24854507062831793,0.19589937381612646,0.4444444444444444,18
Brc1ccc(cc1)C1OC1C(=O)c1ccccc1,,0,0.5396000257861816,0.46039997421381834,1.0,12
OCc1ccc(cc1)C#N,,0,0.3369180062767157,0.16308199372328425,0.5,43
[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Cu+2].[Cu+2].[Cu+2].[OH-].[OH-],,0,0.5945945945945946,0.4054054054054054,1.0,3
CCC1(C(=O)NC(=O)NC1=O)c1ccccc1,,0,0.38393372774990053,0.11606627225009945,0.5,7
FC(COc1cccc(c1S(=O)(=O)Nc1nnc([nH]1)C(=O)O)C(F)(F)F)F,,0,0.48484848484848486,0.0,0.48484848484848486,2
COc1ccc2-c3c(OC)c(OC)cc4c3c(C(=O)c2c1)ncc4,,1,0.2532056484336958,0.6558852606572132,0.9090909090909091,4
CN(CCNS(=O)(=O)c1cccc2c1nccc2)C,,1,0.2097224876810306,0.34583306787452495,0.5555555555555556,81
C[C@H]1CC[C@H]2[C@@H]([C@@]3([C@@H]1C=CC3=O)C)OC(=O)C2=C,,0,1.0,0.0,1.0,2
CC(Cl)C,,1,0.08333333333333333,0.25,0.3333333333333333,7
Clc1ccc(c(c1)Cl)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,,0,0.7647058823529411,0.0,0.7647058823529411,3
Oc1ccc(cc1)C(=O)N/N=C/c1ccc(o1)[N+](=O)[O-],,1,0.006848396430674646,0.44769705811477983,0.45454545454545453,57
CS(=O)c1cc(cnc1C(=O)O)C(F)(F)F,,0,0.24287002052206602,0.16889468536028693,0.4117647058823529,4
Nc1ccc2c(c1)nc1c(n2)c(N)ccc1,,1,0.13104238258877438,0.6689576174112257,0.8,7
Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1,,0,0.65,0.0,0.65,2
CC(c1ccc2c(c1)c(=O)c1c(o2)nc(c(c1)C(=O)O)N)C,,,,,0.2,0
COC(=O)Nc1[nH]c2c(n1)cc(cc2)C(=O)c1ccccc1,,0,0.7777777777777779,0.0,0.7777777777777778,2
CC(=O)Nc1ccc(cc1)/C=C/C(=O)c1ccccc1,,0,0.7236842105263158,0.27631578947368424,1.0,3
CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)ccc1O,,1,0.0,1.0,1.0,6
O=CC1C(=CCC2C1(C)C(OC(=O)C)CC1C2(C)CCC2C1(C)CCCC2(C)C)C=O,,0,0.6785714285714286,0.0,0.6785714285714286,3
COC1=CC(=O)C[C@H]([C@@]21Oc1c(C2=O)c(OC)cc(c1Cl)OC)C,,,,,0.16666666666666666,0
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccccc2c1C,,1,0.06070855446468066,0.7628208573000251,0.8235294117647058,31
Nc1sc2c(-c3cccnc3CC2(C)C)n1,,1,0.2537221322224794,0.35738897888863186,0.6111111111111112,4
O=C1CCC(N1C)c1cccnc1,,0,1.0,0.0,1.0,3
CCC(c1cc(N2Nc3c(N2)cccc3)c(c(c1)C(CC)(C)C)O)(C)C,,0,0.3157894736842105,0.0,0.3157894736842105,2
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,,0,0.6071428571428571,0.0,0.6071428571428571,3
COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2)NS(=O)(=O)C,,1,0.0,0.76,0.76,10
c1ccc2c(c1)c1ccccc1c1c2cccc1,,1,0.10546875000000003,0.64453125,0.75,15
CC(N1C(=O)c2cccc(c2NS1(=O)=O)O)C,,0,0.6470588235294118,0.0,0.6470588235294118,2
C=CCOC(=O)c1ccccc1C(=O)OCC=C,,0,0.4076435986680269,0.04690185587742766,0.45454545454545453,46
CC(c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1)C,,0,0.6,0.0,0.6,5
Nc1ccc(cc1)/C=C/c1cccc(c1)N,,1,0.0,0.8749999999999999,0.875,8
CCCCOCCOCCOCc1cc2OCOc2cc1CCC,,0,0.2910500889425865,0.08394991105741356,0.375,15
Cc1ccc(cc1)Br,,0,0.43493119079486176,0.31506880920513824,0.75,146
c1cnc2c(c1)C1OC1CC2,,0,0.3644643409257534,0.1355356590742466,0.5,13
ClCc1c2ccccc2cc2c1cccc2,,1,0.16421889389753283,0.7246699949913561,0.8888888888888888,11
Cc1ccc(cc1)C,,0,0.75,0.0,0.75,3
CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)Cl,,1,0.0,0.5882352941176471,0.5882352941176471,4
C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)CCC(=O)O)C)CCC[C@@H](CCCC(C)C)C,,0,0.72,0.0,0.72,3
[O-][N+](=O)NC,,,,,0.25,1
[O-][N+](=O)c1ccc(cc1)/C=N/c1snc2c1cccc2,,1,0.2969676082835155,0.647476836160929,0.9444444444444444,6
OC(=O)c1ccccc1C(F)(F)F,,0,0.5833333333333334,0.0,0.5833333333333334,2
COc1c(OC)ccc2c1C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1cc1OCOc1c2,,1,0.17325105498794796,0.27836184823785853,0.45161290322580644,32
O=S1(=O)CCCCO1,,1,0.0,0.625,0.625,5
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O,,0,0.5165923786803943,0.2834076213196058,0.8,6
CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)O.CCCCCCCCCCCCCCCCCC(=O)O,,0,0.6470588235294118,0.0,0.6470588235294118,4
c1ccc2-c3c4c(-c2c1)ccc1c4c(cc3)C=C1,,1,0.0,0.7272727272727273,0.7272727272727273,6
CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(C)C,,0,0.875,0.0,0.875,2
CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC,,0,0.575656528577181,0.03972808680743443,0.6153846153846154,101
Nc1cccc2c1nc1cccc(c1n2)N,,1,0.3846153846153846,0.6153846153846154,1.0,3
Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C,,0,0.37310651726609195,0.026893482733908066,0.4,11
COc1ccc2c3c1C(=O)N(C)C(=O)c3ccc2,,1,0.09094117681786772,0.2619999996527205,0.35294117647058826,74
[O-][N+](=O)c1cccc(c1O)c1ccccc1,,1,0.21935991464269,0.5663543710715958,0.7857142857142857,15
O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C,,0,0.6595822881348146,0.3404177118651855,1.0,13
O=NSCC(C(=O)N(C(=O)CCC(C(=O)O)N)CC(=O)O)N,,1,0.18696784982980905,0.27136548350352424,0.4583333333333333,29
CCCC[C@H](COCCCN)CC,,0,0.4501502602565987,0.04984973974340136,0.5,69
ClCc1ccc(cc1)c1nc2-c(c1)c([nH]cn2)N[C@@H](c1ccccc1)C,,1,0.03298350824587706,0.21701649175412294,0.25,8
CN(N=O)CC,,1,0.05354600473761447,0.517882566690957,0.5714285714285714,24
CCN(CCNc1ccc2c3c1c(=O)c1cc(O)ccc1n3cn2)CC,,1,0.08754648850188305,0.6531942522388577,0.7407407407407407,5
OC/C=C(\C=C/C=C(\C=C/C1=C(C)CCCC1(C)C)/C)/C,,0,0.47977941176470584,0.2702205882352941,0.75,6
CCNc1nc(NC(C)C)nc(n1)O,,0,0.5714285714285714,0.0,0.5714285714285714,3
[O-][N+](=O)c1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4,,1,0.04116631813491375,0.6956757871282442,0.7368421052631579,20
O=CCC=O,,,,,0.2,0
COc1cc(O)nc(n1)n1c(=O)[nH]c(=O)c2c1nc(cc2)C(F)(F)F,,0,0.23076923076923078,0.0,0.23076923076923078,4
C[Si](N=N#N)(C)C,,,,,0.1,0
CCN(CC#CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)CC,,0,0.6818181818181818,0.0,0.6818181818181818,2
Nc1ccc2c(c1)ccc1c2ccc2c1cccc2,,1,0.16393195845250638,0.8360680415474936,1.0,17
[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,,0,0.631578947368421,0.0,0.631578947368421,2
Cc1ccc(cc1)c1nc2c(o1)cccc2,,0,0.9285714285714286,0.0,0.9285714285714286,6
OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1ccc(nc1=O)N.Cl,,0,0.7469897734770178,0.1905102265229822,0.9375,4
C[n+]1cccc(c1)OC(=O)N(C)C,,0,0.3333333333333333,0.0,0.3333333333333333,2
OC1C2OC2C2=C(C1O)C=CC1C2c2cccc3c2c1ccc3,,1,0.04241372662425294,0.19568151147098514,0.23809523809523808,6
BrCCSCC(C(=O)OC)NC(=O)C,,1,0.19839679358717438,0.8016032064128257,1.0,4
[O-][N+](=O)c1ccc(c(c1)O)[N+](=O)[O-],,1,0.19940205252944562,0.5278706747432816,0.7272727272727273,11
O/N=C/C1N(CCCN(C)C)C=CN1C,,0,0.4444444444444444,0.0,0.4444444444444444,5
CN1CCC2OC(=O)C3(OC3C)CC(C(C(=O)OCC(=CC1)C2=O)(C)O)C,,0,0.16414853788407913,0.1253251463264472,0.2894736842105263,6
OC(=O)c1cccnc1,,0,0.39137349262254006,0.06317196192291445,0.45454545454545453,44
OC1Cc2c3c1c(C)ccc3cc1c2ccc2c1cccc2,,1,0.0,0.65,0.65,2
FC(=C)F,,,,,0.25,1
OC(=O)c1cnccc1C(F)(F)F,,0,0.5,0.0,0.5,15
OC1C=Cc2c(C1O)c1ccc3c4c1c(c2)ccc4ccc3[N+](=O)[O-],,1,0.09199780957596247,0.9080021904240375,1.0,11
C[N+]1(C)CCOCC1,,0,0.8333333333333334,0.0,0.8333333333333334,3
Oc1ccc(c(c1)C)O[P@](=O)(Oc1c(C)cccc1O)Oc1cc(O)ccc1C,,0,0.41463671214126285,0.1853632878587371,0.6,95
OC[C@@H](CCl)O,,1,0.18632141404356473,0.2422500145278638,0.42857142857142855,30
Cc1ccc2c3c1CCc3c1c(-c3ccccc3C3C1O3)c2,,1,0.0,0.6875,0.6875,15
CC(=O)Nc1ccc(cc1)C(=O)O,,0,0.2744868035190616,0.2709677419354839,0.5454545454545454,2
[O-][N+](=O)c1ccc2c(c1)cns2,,1,0.0,0.5714285714285714,0.5714285714285714,3
Nc1ccc(cc1)Oc1ccccc1,,1,0.2022545693334793,0.6727454306665208,0.875,7
OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F,,0,0.6206896551724138,0.0,0.6206896551724138,2
OC(=O)C(S(=O)(=O)O)Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,,0,0.6666666666666666,0.0,0.6666666666666666,4
Oc1cc2nnsc2c(c1)C(=O)O,,0,0.4097671777399205,0.12356615559341284,0.5333333333333333,7
SC[C@H]([C@@H]1CC[C@H]([C@@H](C1)S)C)C,,,,,0.3,1
BrCc1cccc2-c3c4c(-c12)cccc4ccc3,,1,0.22038479885514392,0.7796152011448562,1.0,12
OCCI,,,,,0.25,1
CCOC(=O)[C@@H](c1ccccc1)SP(=S)(OC)OC,,0,0.34451697550281163,0.07653565607613572,0.42105263157894735,19
OC(COc1ccc(cc1)CC(=O)N)CNC(C)C,,0,0.6,0.0,0.6,2
O=C1c2c(ccc(c2[N+](=O)[O-])C)C(=O)c2c1cccc2[N+](=O)[O-],,1,0.0,0.8666666666666667,0.8666666666666667,7
Cl[Si](Cl)(Cl)Cl,,,,,0.0,0
ONc1ccc(cc1)Oc1ccccc1,,1,0.2001611559752881,0.4248388440247119,0.625,61
CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,,0,0.4782608695652174,0.0,0.4782608695652174,5
O=C1C=C/C(=N/C(=O)C)/C=C1,,0,0.17138413685847587,0.16194919647485742,0.3333333333333333,8
c1ccc2c(c1)c1ccc3c4c1c(c2)C1NC1c4ccc3,,1,0.0,0.8181818181818182,0.8181818181818182,20
C[C@@H]1C(C)(C)c2c(C1(C)C)cc(c(c2)C)C(=O)C,,0,0.75,0.0,0.75,3
O=Cc1cccc(c1)Cl,,0,0.7777777777777779,0.0,0.7777777777777778,4
Clc1ccc(cc1)O[C@@H](C(=O)C(C)(C)C)n1cncc1,,0,0.9261269379950178,0.07387306200498225,1.0,11
Oc1ccc2c(n1)ccc1c2nc(n1C)N,,1,0.043407437834579614,0.48290835163910456,0.5263157894736842,49
Nc1ccc(cc1F)c1ccc(c(c1)F)N,,1,0.10075677543090428,0.4547987801246513,0.5555555555555556,98
[O-][N+](=O)c1ccc(cc1)c1ccc(cc1)[N+](=O)[O-],,1,0.03430385037778911,0.8406961496222108,0.875,50
c1ccc(cc1)N/N=N/c1ccccc1,,1,0.35000000000000003,0.65,1.0,2
COc1c2cccc(c2nc2c1cco2)O,,1,0.3261737999568445,0.49735561180786136,0.8235294117647058,7
Nc1ccc2c3c1-c1ccccc1-c3ccc2,,1,0.08672744354690222,0.9132725564530979,1.0,27
Nc1c(/N=N/c2ccc(cc2)c2ccc(cc2)/N=N/c2cc(c3c(c2N)cccc3)S(=O)(=O)O)cc(c2c1cccc2)S(=O)(=O)O,,1,0.0,1.0,1.0,3
Nc1cccc(c1)Cl,,1,0.18208266452648478,0.5679173354735153,0.75,8
C/C(=N\O)/CC,,,,,1.0,1
CCCCOC(=O)C(=C)C,,0,0.8499250272777766,0.059165881813132405,0.9090909090909091,11
CC[C@H]([N+](=O)[O-])CO,,0,0.45589065616440033,0.09966489939115523,0.5555555555555556,13
Clc1cc(Cl)c(c(c1)S(=O)(=O)c1cc(Cl)cc(c1O)Cl)O,,0,0.40214204068542386,0.05240341386003066,0.45454545454545453,33
OC(=O)COc1ccc(cc1Cl)Cl.OCCNCCO,,0,0.7333333333333333,0.0,0.7333333333333333,3
OC1C(O)c2ccc(c3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-],,1,0.05166979362101313,0.9483302063789869,1.0,18
CC(N)C,,0,0.3333333333333333,0.0,0.3333333333333333,8
C=C[Si](Cl)(Cl)C,,,,,0.1,0
Oc1nc(O)nc(c1)C(=O)O,,0,0.2867680264940539,0.09784735812133072,0.38461538461538464,3
N#N=Nc1nc2c(n1C)cc(cn2)c1ccccc1,,1,0.07212956743149745,0.5594493799369236,0.631578947368421,20
COP(=O)(OC)O,,1,0.30793841231753644,0.35872825434913014,0.6666666666666666,5
FC(C(C(Cl)(F)F)(F)F)Cl,,0,1.0,0.0,1.0,2
O=NN1CCN(CC1)N=O,,1,0.015270214699742529,0.6513964519669241,0.6666666666666666,59
Oc1cc2cccc3c2c2c1=C(O)C14C(c2cc3)(O4)CCCC1,,1,0.05230256156680676,0.22042471116046594,0.2727272727272727,53
ClC1=CC(=O)C(C1=O)(Cl)Cl,,0,0.308641975308642,0.24691358024691357,0.5555555555555556,2
N#C/C(=C/C(C(C(c1ccc(cc1)Br)C#N)c1ccccc1)C)/c1ccc(cc1)Br,,0,0.3794466403162055,0.34782608695652173,0.7272727272727273,2
NC(C(=O)O)CSC(C(Cl)F)(F)F,,0,0.2522212469666831,0.24777875303331695,0.5,23
ClC(C#N)Cl,,,,,0.16666666666666666,0
ClC([N+](=O)[O-])Cl,,1,0.11985308331722407,0.16586120239706167,0.2857142857142857,12
NNc1ccc(cc1)C(=O)O,,0,0.29811827146453623,0.20188172853546377,0.5,64
Br[C@H](C(C)(C)C)C(=O)Nc1ccccc1,,0,0.631578947368421,0.3684210526315789,1.0,2
OCc1c(OC2OC(COC3OCC(C(C3O)O)O)C(C(C2O)O)O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,,1,0.3909710391822828,0.6090289608177173,1.0,5
OC[C@]12[C@@H](C=C(C(=O)[C@@H]1O)C)O[C@@H]1[C@]3([C@@]2(C)C[C@@H]1O)CO3,,0,1.0,0.0,1.0,4
COCCN(c1cc(NC(=O)C)c(cc1OC)n1nc2c(n1)c(Br)cc(c2Cl)N)CCOC,,1,0.0,0.7058823529411765,0.7058823529411765,5
OC(=O)[C@](Cc1ccc(c(c1)O)O)(N)C.O,,0,0.5504061156235069,0.3726708074534162,0.9230769230769231,4
O=N(=O)c1cc(ccc1C(=O)O)S(=O)(=O)C,,0,0.5302910817233738,0.13637558494329285,0.6666666666666666,15
COc1cc(OC)nc(n1)n1c(=O)[nH]c(=O)c2c1nc(cc2)C(F)(F)F,,0,0.25,0.0,0.25,3
CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,,0,0.17884242935889158,0.0711575706411084,0.25,7
OS(=O)(=O)c1ccc2c(c1)c(N=Nc1ccc(c(c1)C(=O)O)O)ccc2N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,,0,0.5552486132265094,0.44475138677349063,1.0,15
O=C(N(C)C)Nc1ccc(cc1)C(C)C,,0,0.7142857142857143,0.0,0.7142857142857143,4
O=C1CCC(CC1)NC(=O)N1C(=O)S[C@@H]([C@H]1C)c1ccc(cc1)Cl,,0,0.7499999999999999,0.0,0.75,6
CCNc1nc(NCC)nc(n1)Cl,,0,0.8,0.0,0.8,3
Cl[C@@H](C=C)CCl,,0,0.2298850574712644,0.10344827586206896,0.3333333333333333,3
Nc1ccc2-c3n(Cc2c1)c(=O)c1c(n3)cccc1,,1,0.07290149371020467,0.2770985062897953,0.35,76
ClCC(=O)c1ccccc1,,0,0.2807436925276167,0.1807947690108448,0.46153846153846156,31
OCCOC(=O)C=C,,0,0.5999999999999999,0.0,0.6,3
OCC1OC(CC1O)n1cnc2c1ncn1c2ncc1,,0,1.0,0.0,1.0,3
CCN(C(=O)Cc1ccccc1)CC,,0,0.22579506721920345,0.05198271055857434,0.2777777777777778,11
BrCCC(CCBr)(CO)CO,,1,0.12532034853921065,0.24967965146078935,0.375,14
COc1c2C(=O)c3ccccc3C(=O)c2cc(c1CO)O,,1,0.3160433070866142,0.49645669291338584,0.8125,3
ClC/C=C/CCl,,1,0.0,1.0,1.0,4
N#CCc1ccccc1,,0,0.3718442544372707,0.18371130111828485,0.5555555555555556,30
N#Cc1ccccc1Oc1ncnc(c1)Oc1ccccc1/C(=C/C(=O)C)/C(=O)O,,0,0.56,0.0,0.56,2
CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC,,1,0.14814814814814814,0.2962962962962963,0.4444444444444444,2
CC(Nc1nc(O)nc(n1)O)(C)C,,0,0.6363636363636364,0.0,0.6363636363636364,2
Cc1ccc(cc1)[C@H]1OC1,,1,0.31070878393831985,0.3142912160616801,0.625,111
Cc1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4,,1,0.07748605713678099,0.797513942863219,0.875,24
O=C1C=CC(=O)C=C1c1ccccc1,,0,0.1970703698614266,0.13626296347190675,0.3333333333333333,9
O[C@@H]1OC(=O)C(=C1Cl)Cl,,1,0.0,1.0,1.0,2
C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@@H](OC1=O)CC3,,1,0.0,1.0,1.0,2
CNc1ccc(cc1)O,,0,0.38817298951787504,0.31182701048212486,0.7,89
CS(=O)(=O)OCCCCOS(=O)(=O)C,,1,0.0,0.75,0.75,4
BrCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,,1,0.10404887143961557,0.8959511285603843,1.0,17
NCC(=O)O.Cl,,0,0.8,0.0,0.8,7
NC(=O)C(=O)N(c1c(C)cccc1C)Cn1cccn1,,0,0.5238095238095238,0.0,0.5238095238095238,7
CCl,,,,,0.0,0
COc1ccc(c(c1)OC)N.Cl,,1,0.0,0.8999999999999999,0.9,7
C/C=C/CC#N,,0,0.3333333333333333,0.0,0.3333333333333333,2
CC(Nc1ccc(cc1)Nc1ccccc1)C,,0,0.7499999999999999,0.0,0.75,2
CCN(c1cccc(c1)O)CC,,0,0.30422535211267604,0.295774647887324,0.6,2
CCCCCCCCCCCCCC[C@@H]1OC1,,0,0.7903225806451613,0.20967741935483872,1.0,10
O=C1NCCN1c1nccs1,,1,0.0,0.47058823529411764,0.47058823529411764,3
Clc1ccc(cc1Cl)C(Cl)(Cl)Cl,,0,0.48001012860592496,0.1866565380607417,0.6666666666666666,45
c1ccc2c(c1)c1ccc3c4c1c(c2)[C@H]1N[C@H]1c4ccc3,,1,0.0,0.8181818181818182,0.8181818181818182,20
OCCc1cn(c2c1cccc2)N=O,,1,0.0,0.5555555555555556,0.5555555555555556,3
Fc1ccc2c(c1)cccn2,,1,0.0,0.75,0.75,9
CC1CN(C)C2C(C1)c1cccc3c1c(C2)cn3C1CCCC1,,1,0.0,1.0,1.0,3
CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,,1,0.0,0.75,0.75,3
Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,,0,0.5124250214224507,0.15424164524421594,0.6666666666666666,4
COc1cc2nc3cc(N)c(cc3nc2cc1N)OC,,1,0.08798653157664271,0.6620134684233573,0.75,38
OC(=O)C1NCc2c(C1)c1ccccc1[nH]2,,0,1.0,0.0,1.0,7
OC(=O)c1ccc(cc1)C(=O)O,,0,0.8,0.0,0.8,6
OC[C@@]1(O)C[C@H](O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2I)O)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2,,1,0.03639623593191498,0.3738601743244952,0.41025641025641024,64
Clc1cc(cc(c1)Cl)NS(=O)(=O)c1cccc2c1nccc2,,0,0.8421052631578947,0.0,0.8421052631578947,9
C[Si](O)(C)C,,,,,0.2,0
CC(=O)Nc1ccc2c(n1)cccc2,,1,0.14725610734038344,0.32333212795373417,0.47058823529411764,124
COC(=O)c1ccccc1O,,0,0.5833333333333334,0.0,0.5833333333333334,3
CCOc1ccccc1C(=O)N,,0,0.35669781766126957,0.18176372080026887,0.5384615384615384,33
[O-][N+](=O)c1c(nc2n1ccs2)c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.6842105263157895,0.6842105263157895,3
C[n+]1cccc(c1)OC(=O)N(C)C.Br,,0,0.3076923076923077,0.0,0.3076923076923077,2
[O-][N+](=O)c1ccccc1/C=C/c1ccccn1,,1,0.08993952431468145,0.33111310726426585,0.42105263157894735,273
O=C1C[C@]2([C@@H]([C@@H]1C)C2)C(C)C,,,,,1.0,1
CN(C)C,,0,0.25,0.0,0.25,2
CCN(c1ccc(cc1)/N=N/c1ccccc1)CC,,1,0.49083473307529396,0.5091652669247061,1.0,7
CN(CCOC(=O)C(=C)C)C,,0,0.5079832414665271,0.03747130398801829,0.5454545454545454,29
O=C(c1ccc(cc1)[N+](=O)[O-])/C=C/c1ccc(cc1)[N+](=O)[O-],,1,0.3826331230248179,0.5404438000521052,0.9230769230769231,7
Nc1cc([N+](=O)[O-])c(c(c1C)C)N,,1,0.0,0.6153846153846154,0.6153846153846154,6
ONc1cc(C)ccc1C,,1,0.0,0.7,0.7,3
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,,0,0.4456690570663958,0.07045997519166863,0.5161290322580645,27
OCc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],,0,0.5382299819385913,0.27995183624322695,0.8181818181818182,5
CCCCN(CC(=O)C)N=O,,1,0.0,0.6428571428571429,0.6428571428571429,2
Clc1ccc(c(c1)Cl)N,,0,0.413625304136253,0.2530413625304136,0.6666666666666666,5
CO[C@@H]1OC1(C)C,,1,0.2,0.8,1.0,2
Cl/C(=C\[C@H]1[C@H](C1(C)C)C(=O)O)/C(F)(F)F,,0,1.0,0.0,1.0,8
CN(N=Nc1ccc(cc1)[N+](=O)[O-])C,,1,0.09339994790899701,0.4450615905525414,0.5384615384615384,469
COc1c2ccccc2[n+](c2c1cco2)[O-],,1,0.25025661869170523,0.36085449241940587,0.6111111111111112,24
[O-][N+](=O)c1cc(ccc1c1ccccc1)[N+](=O)[O-],,1,0.03158056320735917,0.8850861034593075,0.9166666666666666,88
CCOC(=O)CBr,,0,0.3231823535251413,0.12126209091930311,0.4444444444444444,35
c1ccc2c(c1)c(OCC1CO1)ccc2,,1,0.0,1.0,1.0,9
OC1C=C2CC=C3C(C2(CC1O)C)CC(C1(C3CC=C1C(=O)C)C)O,,,,,0.17142857142857143,0
OCOC(C)(C)C,,0,0.1607142857142857,0.125,0.2857142857142857,2
Nc1ccc(cc1)c1ccc(cc1)N,,1,0.16120409589998766,0.8387959041000121,1.0,14
Clc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Cl,,0,0.28102289327691676,0.11897710672308329,0.4,88
Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)C1(O)C=COC1O2)CCC(O)(C)C,,1,0.0,1.0,1.0,5
Nc1ccc(c2c1cccc2)N,,1,0.1061530879175039,0.8938469120824961,1.0,15
OC(=O)c1c(Cl)nn(c1S(=O)(=O)N)C,,0,0.2727272727272727,0.0,0.2727272727272727,4
Cl/C=C(/CSC(=O)N(C(C)C)C(C)C)\Cl,,1,0.0,0.21428571428571427,0.21428571428571427,2
CC(c1cc(Br)c(c(c1)Br)O)(c1cc(Br)c(c(c1)Br)O)C,,0,0.4,0.0,0.4,8
O=C(c1ccccc1N)OC/C=C/c1ccccc1,,0,0.3130307567321982,0.220302576601135,0.5333333333333333,56
[O-][N+](=O)c1ccc(o1)/C=C(/C(=O)OC)\C,,1,0.0,0.6111111111111112,0.6111111111111112,3
COc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],,1,0.0,0.6666666666666666,0.6666666666666666,2
O=C1NC(=O)N(C1)/N=C/c1ccc(o1)[N+](=O)[O-],,1,0.0,0.6363636363636364,0.6363636363636364,56
C=CC(=O)OCCOC(=O)C=C,,0,0.6111111111111112,0.1388888888888889,0.75,10
OC[C@H]1O[C@@H](O[C@@]23C=C(C)C4([C@]([C@@H]3C(=O)C(C2)(C)C)(C)O)CC4)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O)OC(=O)C,,1,0.26678737034385025,0.7332126296561499,1.0,7
COCCN(c1c(C)cccc1C(=O)O)C(=O)CO,,0,0.397734604924938,0.08226539507506193,0.48,22
CCCCCCCCCCO,,0,0.9260780287474332,0.07392197125256673,1.0,8
c1ccc2c(c1)cccc2,,1,0.26973684210526316,0.7302631578947368,1.0,22
COc1c(OC)ccc2c1c[n+]1CCc3c(-c1c2)cc1c(c3)OCO1,,1,0.12558941358201264,0.2315534435608445,0.35714285714285715,45
CC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CC=C3C(C1CC2)(C)CCC(C3)O)C,,0,1.0,0.0,1.0,7
CCC(=O)N(C1CCCC1N(C)C)c1ccc(c(c1)Cl)Cl,,0,0.857142857142857,0.0,0.8571428571428571,9
O=C1Nc2c(C1=O)cc(cc2)S(=O)(=O)O,,0,0.33757015789894246,0.062429842101057585,0.4,21
N1[C@H]([C@H]1c1ccccc1)c1ccccc1,,1,0.47526327416002145,0.5247367258399787,1.0,64
[O-][N+](=O)c1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],,1,0.039295298105108394,0.8495935907837805,0.8888888888888888,19
Nc1ccc(c(c1)[N+](=O)[O-])c1ccc(cc1[N+](=O)[O-])N,,1,0.038087835211815,0.871003073879094,0.9090909090909091,23
CN(/N=N/c1ccc(cc1)[N+](=O)[O-])C,,1,0.09339994790899701,0.4450615905525414,0.5384615384615384,469
Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N,,1,0.0,1.0,1.0,12
Brc1ccc(cc1)c1ccccc1,,0,0.8571428571428571,0.0,0.8571428571428571,3
CCOC(=O)NNc1nncc2c1cccc2.Cl,,1,0.3163188897058638,0.6211811102941364,0.9375,12
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(\C=C\C=C(/C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)\C)/C)/C)/C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O,,0,0.1982152578557208,0.1517847421442792,0.35,17
O=C1C(=C)C2(CC31CCC1C(C3CC2)(C)CCCC1(C)C(=O)O)O,,0,0.41934177387363075,0.06213970760785069,0.48148148148148145,19
FCC(F)(F)F,,,,,0.16666666666666666,0
O=C1CC=C(O1)C,,0,0.3,0.0,0.3,2
CCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCCCC/C=C/CCCCCCCC,,0,0.6666666666666666,0.0,0.6666666666666666,3
[O-][N+](=O)c1ccccc1C(=O)N,,1,0.0,0.6428571428571429,0.6428571428571429,2
C[C@]12CC[C@H](CC1)C(O2)(C)C,,0,0.22527675276752768,0.07472324723247231,0.3,4
N#Cc1cc(ccc1N)[N+](=O)[O-],,1,0.09188500031518845,0.44657653814635,0.5384615384615384,468
CC1=C[C@@H](O)[C@@H]2C[C@H]1C2(C)C,,0,1.0,0.0,1.0,4
N#C/C(=N\OC(=O)OC(C)(C)C)/c1ccccc1,,,,,0.26666666666666666,1
Clc1cc(C)c2c(c1)c(=O)n(c(n2)C1=NN=C([CH]1)Br)C,,0,0.32142857142857145,0.0,0.32142857142857145,2
CCBr,,,,,0.25,1
COc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,,1,0.09188679008309981,0.7176370194407097,0.8095238095238095,10
ClCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCl,,1,0.07190301628297559,0.6480969837170244,0.72,10
CCOC(=O)CC(C(=O)O)SP(=S)(OC)OC,,0,0.6875,0.0,0.6875,3
NC(=O)C(c1cccc2c1OC(O2)(F)F)O,,0,0.3909160666708564,0.043866542024795736,0.43478260869565216,7
O[C@H]1CCCCCc2cc(O)cc(c2C(=O)O[C@H](CCC1)C)O,,0,0.7272727272727273,0.0,0.7272727272727273,10
c1ccc(cc1)CN1CCN=N1,,1,0.08767863601799523,0.27595772761836845,0.36363636363636365,13
N1[C@@H]2[C@H]1c1cccc3c1-c1c2cccc1[C@H]1[C@@H]3N1,,1,0.0,0.7499999999999999,0.75,6
O=NN1CCNC1=O,,1,0.015774054948566246,0.5296804905059792,0.5454545454545454,24
Nc1cc2ccccc2cc1N,,1,0.0,0.7142857142857143,0.7142857142857143,9
OC(=O)O,,0,0.6666666666666666,0.0,0.6666666666666666,5
O=C([C@@H]1OC1(C(=O)N)C(=O)N)c1ccccc1,,0,0.17303716249180068,0.13946283750819932,0.3125,22
Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O,,1,0.260086303547008,0.6149136964529919,0.875,11
NC(=N)NC(=O)c1nc(Cl)c(nc1N)N,,,,,0.9285714285714286,1
CN(c1ccc2c(c1)nc1c(c2)ccc(c1)N(C)C)C,,1,0.0,0.5833333333333334,0.5833333333333334,2
C1CCC=CC1,,0,0.286427317825368,0.046906015507965325,0.3333333333333333,21
ClC(C(Cl)Cl)Cl,,,,,0.25,1
N#N=NCC(Cn1cnc2c1nc(N)nc2N)O,,1,0.0,0.6666666666666666,0.6666666666666666,2
ClCC(=O)N(c1snc2c1cccc2)C,,0,0.4637312633832976,0.22376873661670238,0.6875,3
CC(=O)Nc1nnc(s1)c1ccc(o1)[N+](=O)[O-],,1,0.015446890646583132,0.46281397891863424,0.4782608695652174,25
Cc1nc(Nc2cccc(c2)O)nc(c1)C1CC1,,0,0.75,0.0,0.75,3
[O-][N+](=O)c1ccc2-c3c(C(=O)c2c1)cccc3,,1,0.13329278129669545,0.7238500758461617,0.8571428571428571,5
Cc1cccc2c1cc1c(c2)ccc2c1cccc2,,1,0.1642480666777742,0.8357519333222257,1.0,62
[O-][N+](=O)c1ccc(c(c1)C)[N+](=O)[O-],,1,0.103470927501047,0.6238017997716804,0.7272727272727273,14
ClCC(=O)Nc1snc2c1cccc2,,0,0.4006300866369126,0.26603658002975406,0.6666666666666666,8
OC1=C(C2=C(O)C(=C(C(=O)C2=O)C)O)C(=O)C(=O)C(=C1O)C,,0,0.20126353790613716,0.048736462093862815,0.25,5
COc1cc(N)ccc1C,,1,0.12237908602154372,0.3776209139784563,0.5,136
CS(=O)CCC(=O)N1C(CSC1c1ccccc1O)C(=O)O,,0,0.6521739130434783,0.0,0.6521739130434783,4
O=NN(C(=O)N)CCC[C@H](C(=O)O)N,,1,0.21561562372476017,0.31771770960857315,0.5333333333333333,29
OCC1OC(O)C(C(C1O)OP1(=NP(=NP(=N1)(OC1C(O)C(O)OC(C1O)CO)OC1C(O)C(O)OC(C1O)CO)(OC1C(O)C(O)OC(C1O)CO)OC1C(O)C(O)OC(C1O)CO)OC1C(O)C(O)OC(C1O)CO)O,,0,0.2117850451366601,0.18821495486333992,0.4,27
[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4ccc3,,1,0.0439866861495857,0.8560133138504142,0.9,53
c1ccc2c(c1)ccc1c2c2C=CCc2cc1,,1,0.13073130999042798,0.7026020233429054,0.8333333333333334,419
Oc1ccc2c3c1-c1ccccc1-c3ccc2[N+](=O)[O-],,1,0.031593335768481966,0.780906664231518,0.8125,47
c1ccc(cc1)/N=N/c1ccccc1,,1,0.0,1.0,1.0,2
Clc1cc2Oc3cc(ccc3Oc2cc1Cl)[N+](=O)[O-],,1,0.0,0.75,0.75,3
CCCCCCCCCCCCCCCCCC(=O)OCC1=CC=C2C1=C[C@@H](CC=C2C)C(=C)C,,0,0.3235294117647059,0.0,0.3235294117647059,20
Cc1c2cc(C)c(cc2c(c2c1cccc2)C)C,,1,0.198567335243553,0.501432664756447,0.7,4
CC1CCC(C(C1)OC(=O)c1ccccc1N)C(C)C,,0,0.8071912200351301,0.1928087799648698,1.0,41
CCCCCCCCCC(=O)O,,0,1.0,0.0,1.0,12
CCC=O,,0,0.2732474964234621,0.060085836909871244,0.3333333333333333,7
CN[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(OC)ccc2)C(=O)C,,1,0.07601829987811536,0.7769228765924728,0.8529411764705882,20
Nc1cccc2c1C(=O)c1cccc(c1C2=O)N,,1,0.0,1.0,1.0,12
CC(=O)Nc1ccnc2c1cccc2,,0,0.8,0.0,0.8,2
BrC([N+](=O)[O-])(Br)Br,,1,0.11985308331722407,0.16586120239706167,0.2857142857142857,12
ClCCP(=O)(O)O,,0,0.3333333333333333,0.0,0.3333333333333333,2
Cc1ccc2c3c1CCc3c1c(-c3ccccc3[C@H]3[C@@H]1O3)c2,,1,0.0,0.6875,0.6875,15
O=C1C=CC(=O)N1c1ccc(cc1)Cc1ccc(cc1)N1C(=O)C=CC1=O,,1,0.12823545222416338,0.1574788334901223,0.2857142857142857,7
O=C(/C=C/c1ccccc1)OC/C=C/c1ccccc1,,0,0.3780974270377445,0.05940257296225542,0.4375,30
OC(=O)c1cccc(c1Cl)Cl,,0,0.7,0.0,0.7,2
OOC12C=CC3C(C2(C)CCC(C1)O)CCC1(C3CCC1C(CCCC(C)C)C)C,,0,0.6923233327634605,0.3076766672365395,1.0,46
OS(=O)(=O)c1cccc2c1nccc2,,1,0.19864157341209637,0.24580287103234807,0.4444444444444444,162
[O-][N+](=O)c1cc2cccc3c2c2c1cccc2cc3,,1,0.04038248729264772,0.8687084217982612,0.9090909090909091,87
Oc1c(O)cccc1O,,0,0.4684802765777948,0.3315197234222052,0.8,133
CCCN(C(=O)SCc1ccccc1)CCC,,0,0.26679975637815523,0.16177167219327332,0.42857142857142855,7
OC/C(=C(\C(=O)O)/Cl)/C(Cl)Cl,,1,0.03692599021619062,0.5630740097838094,0.6,11
CC(C(=O)Nc1ccccc1)Br,,1,0.3684210526315789,0.631578947368421,1.0,2
COc1nc2nc(nn2c(c1Cl)O)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,,0,0.7037037037037037,0.0,0.7037037037037037,5
O=NN(C(=O)[C@@H]1CCCN1C(=O)C)CC(=O)O,,1,0.0,0.5263157894736842,0.5263157894736842,2
Cc1ccc2c(c1)c1c(C)ccc(c1[nH]2)C,,1,0.0,0.7142857142857143,0.7142857142857143,2
O=C1c2cc(cc(c2-c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],,1,0.0,0.7857142857142857,0.7857142857142857,2
[O-][N+](=Nc1ccccc1)c1ccccc1,,0,0.553146483342147,0.44685351665785306,1.0,8
CCCO/C=C/C=C/C=C/C=C/C=C/CC,,1,0.0,0.6428571428571429,0.6428571428571429,4
O=C1C=CC(=NC(=O)C)C=C1,,0,0.17138413685847587,0.16194919647485742,0.3333333333333333,8
CC(=C)C(=O)OC[C@H]1CO1,,0,0.5454545454545454,0.0,0.5454545454545454,2
OC(=O)/C=C/c1ccccc1,,0,0.7102056394086161,0.14693721773424082,0.8571428571428571,5
CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,,,,,0.21739130434782608,1
[O-][N+](=O)c1c2CCCCc2c2c3c1ccc1c3c(cc2)ccc1,,1,0.09424115664216383,0.6557588433578362,0.75,9
Clc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,,1,0.07216411906677393,0.7778358809332259,0.85,9
NC(=O)c1ccccc1C(=O)N,,0,0.4718692383586337,0.24241647592708068,0.7142857142857143,40
ClCC1=CC(=O)OC1,,1,0.07426399080541067,0.34240267586125606,0.4166666666666667,10
CC(OC(=O)NC(C(=O)NC(c1sc2c(n1)cc(c(c2)F)O)C)C(C)C)C,,0,0.3791208791208791,0.3708791208791209,0.75,3
C[C@H](CN(C[C@H](O)C)C[C@H](O)C)O.OC(=O)COc1ccc(cc1Cl)Cl,,0,0.6875,0.0,0.6875,3
CCn1c(N)nc2c1ccc1c2ncc(n1)C,,1,0.0,1.0,1.0,3
CN(CCNC(=O)c1ccc2c(c1)nc1c(c2N)cccc1)C,,1,0.17461694701346847,0.7201198950917946,0.8947368421052632,7
CNP(=S)(N1CC1)N1CC1,,,,,0.42857142857142855,1
OCc1ccc2c3c1ccc1c3c(cc2)ccc1,,0,0.4796542042860894,0.3203457957139106,0.8,9
ClC(C(=O)O)Cl,,,,,0.16666666666666666,0
CCN(S(=O)(=O)c1ccc(cc1)N)CC,,1,0.19968201555970105,0.30031798444029895,0.5,54
C=CCn1cc2c3c1cccc3[C@H]1[C@@H](C2)N(C)CC(=C1)CO,,1,0.0,0.5357142857142857,0.5357142857142857,2
O=c1cc(C)c2c(o1)cc1c(c2)C2(C(O1)(C)OO2)C,,1,0.0,0.6521739130434783,0.6521739130434783,2
OCC1OC(CC1O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-],,1,0.237087779478068,0.7629122205219321,1.0,6
ClCCC(CBr)Br,,1,0.04848952902633239,0.39595491541811206,0.4444444444444444,19
Nc1ccc(cc1)N=Nc1ccccc1,,1,0.09695901278096078,0.9030409872190392,1.0,8
OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)O)O)n1cnc2c1ncnc2N,,0,1.0,0.0,1.0,3
Cc1ccc(cc1)/N=N/N(C)C,,1,0.0,1.0,1.0,2
O=C1c2ccccc2N=C1c1[nH]c2c(c1O)cccc2,,1,0.2687502847975775,0.3145830485357559,0.5833333333333334,18
CCNc1cccc(c1)O,,0,0.32350852363012234,0.2764914763698777,0.6,94
CCN(c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N(CC)CC)CC,,0,0.7452229299363058,0.2547770700636943,1.0,3
c1ccc(nc1)c1ccccn1,,1,0.0,0.8571428571428571,0.8571428571428571,4
N#Cc1cccc(c1)[N+](=O)[O-],,0,0.49237552989261774,0.32580628828920055,0.8181818181818182,5
COC(=O)C1=C(CC)[C@@H](OC1=O)C,,1,0.3851573508689526,0.6148426491310475,1.0,5
Clc1ccc(c(c1)Cc1ccccc1)O,,1,0.3380281690140845,0.4119718309859155,0.75,2
O=C(c1ccccc1)Nc1cccc2c1C(=O)c1c(C2=O)c(Cl)ccc1,,1,0.2062742067501744,0.339180338704371,0.5454545454545454,72
CC(C1c2cc(C(=O)C)c(cc2C(C1C)(C)C)C)C,,0,1.0,0.0,1.0,3
CCCCOc1ccc(cc1)CC(=O)NO,,0,0.2502627893683569,0.13862609952053195,0.3888888888888889,14
[O-][N+](=O)C1=Cc2c3c1cccc3c1c(c2)cc2c(c1)cccc2,,1,0.0,1.0,1.0,5
Cc1ccc(c(c1)C)[N+](=O)[O-],,1,0.14425855571909657,0.5830141715536308,0.7272727272727273,11
CSCCC(C(=O)O)NC(=O)COc1ccc(cc1Cl)Cl,,0,0.761904761904762,0.0,0.7619047619047619,8
CC(=O)OCC1=CO[C@H]([C@H]2C1=C[C@@H]([C@]12OC1)OC(=O)CC(C)C)OC(=O)CC(C)C,,1,0.1659997713501772,0.2090002286498228,0.375,4
Oc1ccc(cc1)Cl,,0,0.75,0.0,0.75,3
Oc1ccc2c(c1)c1c([nH]2)c(C)cc(c1C)[N+](=O)[O-],,1,0.0,0.7000000000000001,0.7,5
CCc1c2ccc3c(c2cc2c1cccc2)C1OC1C(C3O)O,,1,0.11959543414853095,0.6581823436292469,0.7777777777777778,30
CN(c1cc/c(=N\N)/[nH]n1)C[C@H](O)C,,,,,0.5294117647058824,1
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,,0,0.31842900302114807,0.08157099697885196,0.4,4
Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O,,0,0.17972842040315923,0.13277157959684077,0.3125,7
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0,0,0.7692307692307693,0.0,0.7692307692307693,6
CCN(C#N)N=O,,,,,0.4444444444444444,1
CN(CCNC(=O)c1cccn2c1nc(c2)c1ccccc1)C,,1,0.07641558920614894,0.5235844107938511,0.6,21
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
Oc1c(O)ccc2c1C(=O)c1c(C2=O)c(O)ccc1O,,1,0.0,0.8181818181818181,0.8181818181818182,10
OC(=O)CN=N#N,,1,0.0,0.3,0.3,4
O=C1c2ccccc2C(=O)c2c1ccc1c2nc2c(n1)c1c(cc2)c(O)c2c(c1O)cccc2,,1,0.11891371311615326,0.30213891846279406,0.42105263157894735,105
CC(CCC[C@H]([C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]2[C@@]3([C@]1(C)CC[C@@H](C3)OC(=O)C)N2N1C(=O)c2c(C1=O)cccc2)C)C,,1,0.39622641509433965,0.6037735849056604,1.0,2
OC(=O)/C(=C(/C(=O)O)\C)/Cl,,1,0.10138967668746454,0.39861032331253543,0.5,11
CC(=O)Nc1nc2c(n1C)c(C)cc1c2cccn1,,1,0.21870047543581614,0.49558523884989814,0.7142857142857143,3
C=CC(=O)c1ccc2c(c1)OCO2,,0,0.3528734300983525,0.07569799847307605,0.42857142857142855,37
OC(=O)c1ccc(o1)[N+](=O)[O-],,1,0.0068692468401191555,0.5315922916214193,0.5384615384615384,69
CC(S(=O)(=O)Cl)C,,,,,0.06666666666666667,0
Cc1ccc(c(c1C(c1ncc(n1C)[N+](=O)[O-])O)O)C(C)(C)C,,0,0.5111337876744779,0.22799664710813078,0.7391304347826086,3
CCOc1nc(nc(n1)N)NC(=O)NS(=O)(=O)c1ccccc1C(=O)O,,0,0.8076923076923077,0.0,0.8076923076923077,2
O=C1[C@@]2(C)CC[C@@H](C1(C)C)C2,,0,0.38461538461538464,0.0,0.38461538461538464,6
Nc1cccc(c1)c1ccccc1,,1,0.1838766051211914,0.8161233948788085,1.0,21
Nc1nc2c(n1C)ccc1c2cccn1,,1,0.0,0.75,0.75,12
O=C1CCc2c1c1ccc3c(c1cc2)cccc3,,0,0.5677084357728694,0.27844541038097675,0.8461538461538461,3
O=NN1CCSC1C(C(C(C(O)C)O)O)O,,0,0.3333333333333333,0.3333333333333333,0.6666666666666666,2
O=C(C1=C(O)c2sccc2S(=O)(=O)N1C)Nc1ccccn1,,,,,0.13636363636363635,0
COc1cc2Oc3c4c(CCN([C@H]4Cc4ccc(c(c4)Oc4ccc(C[C@H]5c2c(c1)CCN5C)cc4)OC)C)cc(c3OC)OC,,1,0.17273940159602524,0.596491367634744,0.7692307692307693,29
COc1cc(CNCC(COc2ccc3c(c2)ccc(n3)O)O)ccc1OC,,0,0.16582443408046865,0.15417556591953138,0.32,51
Oc1c(Cl)cc(c(c1Cl)Cl)Cl,,0,0.6666666666666666,0.0,0.6666666666666666,3
OC(=O)c1cccc2c1nccc2,,0,0.37230590961761295,0.22769409038238703,0.6,5
Clc1ccccc1CC(C1(Cl)CC1)(Cn1nccc1S(=O)(=O)O)O,,0,0.48148148148148145,0.0,0.48148148148148145,7
Cc1ccc(o1)C=O,,1,0.1835664335664335,0.3618881118881119,0.5454545454545454,5
O=C(C1(C)OC1)Nc1ccccc1,,1,0.48205424880015935,0.5179457511998408,1.0,79
COc1ccc(cc1)C(=C(c1ccc(cc1)OC)Cl)c1ccc(cc1)OC,,1,0.18591685039437425,0.2140831496056258,0.4,83
CCC1c2ccc(cc2C(=C1c1ccc(cc1)O)C)O,,0,0.38095238095238093,0.0,0.38095238095238093,19
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2ccc2c1cccc2,,1,0.07748661496888158,0.8558467183644518,0.9333333333333333,36
O=C1CCCCC1,,0,0.39886039886039887,0.045584045584045586,0.4444444444444444,8
OC1CC(O)C(=C)/C(=C/C=C/2\CCCC3(C2CCC3C(CCC(C(C)C)O)C)C)/C1,,0,1.0,0.0,1.0,5
[O-][N+](=O)NC(=N)NC,0,1,0.0667174107290598,0.31789797388632485,0.38461538461538464,6
OC(=O)[C@H](Cc1ccc(c(c1)O)O)N,,0,0.7098150782361309,0.2901849217638691,1.0,5
Cc1ccc2c(-c3ccccc3[C@H]2C)c1,,1,0.23351632738886807,0.7664836726111319,1.0,15
CS(=O)(=O)O.CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)CO)CC,,1,0.0,0.6785714285714286,0.6785714285714286,4
Nc1[nH]ccc2-c1c1ccccc1n2,,1,0.09308777700426855,0.37357888966239816,0.4666666666666667,212
CCCC[C@H](COC(=O)c1ccc(c(c1)[N+](=O)[O-])N(C)C)CC,,0,0.35192760108594784,0.19807239891405215,0.55,79
OC1C2OC2c2c(C1O)cc1c(c2)c2ccccc2c2c1cccc2,,1,0.15205974265948577,0.7710171804174374,0.9230769230769231,24
C/C=C/C1OC(=O)C=CC1O,,1,0.075,0.175,0.25,3
[S-]C(=S)NC.[Na+],,,,,0.125,0
[O-][N+](=O)/C=C/c1ccccc1,,1,0.1403274087462164,0.19300592458711693,0.3333333333333333,23
Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,,1,0.0,0.875,0.875,10
[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2c(ccc3ccc1)[N+](=O)[O-],,1,0.03537796117563662,0.9646220388243634,1.0,93
Nc1ccc(cc1)S(=O)(=O)Nc1nccs1,,0,0.34514021306218495,0.07591241851676238,0.42105263157894735,14
C[n+]1ccc(cc1)c1cc[n+](cc1)C,,1,0.2072208033433945,0.2927791966566055,0.5,6
O=C1OC2(c3c1cccc3)c1cc(I)c(c(c1Oc1c2cc(I)c(c1I)O)I)O.[Na+].[Na+],,0,0.9473684210526315,0.0,0.9473684210526315,3
CCOC(=O)C(=O)C,,0,0.2681453841589832,0.09549097947738046,0.36363636363636365,6
NC(=O)CN1C[C@@H](CC1=O)O,,,,,0.21428571428571427,1
c1cc2ccc3c4c2c(n1)ccc4ccc3,,1,0.09135495205329039,0.6359177752194369,0.7272727272727273,8
O[C@@H](COc1ccc(cc1)NC(=O)C)CNC(C)C,,0,0.568079135700348,0.43192086429965193,1.0,102
CCC(=O)N(c1ccc(cc1)c1ccccc1)O,,1,0.0,0.9166666666666665,0.9166666666666666,4
O=C1COC(=C1O)C,,1,0.07261968800430339,0.31199569661108123,0.38461538461538464,4
CC1COCc2c1cc1c(c2)C(C(C1(C)C)C)(C)C,,0,0.3,0.0,0.3,4
[O-][N+](=Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,,0,0.37691142030582725,0.3289709326353492,0.7058823529411765,4
O=C(c1ccccc1O)OCc1ccccc1,,0,0.3512332689915335,0.14876673100846652,0.5,114
CC12OOC2(C)c2c(O1)ccc1c2cccc1,,1,0.0,0.625,0.625,2
C=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,,0,0.4234131125397546,0.021031331904689827,0.4444444444444444,18
CC[N+](=C1C=CC(=C(c2ccc(cc2)N(CC)CC)c2ccc(cc2)N(CC)CC)C=C1)CC,,1,0.46802314653246924,0.46947685346753076,0.9375,28
CCCC(=O)C,,0,0.46198383381437763,0.09357172174117799,0.5555555555555556,20
c1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1,,1,0.07549790624042489,0.7245020937595752,0.8,9
C[n+]1ccc(cc1)c1ccccc1,,1,0.10486757623182498,0.34967787831362945,0.45454545454545453,445
COC1=CC(=O)c2c(C1=O)[nH]cc1-c2nc2c1cncc2,,1,0.0,1.0,1.0,4
OC[C@@H]([C@H]1OC(=C(C1=O)O)O)O,,0,0.47619047619047616,0.0,0.47619047619047616,9
Cc1ccc(cc1N=Nc1cc(N)ccc1C)N,,1,0.112516129027744,0.3541505376389227,0.4666666666666667,153
O=C1[C@@H]2O[C@@H]2[C@@H]2c3c1c1=C(O)C=C[C@H]4c1c(c3=C(C=C2)O)C(=O)[C@H]1[C@@H]4O1,,,,,0.25925925925925924,1
Oc1cccc2c1c1c(cc2)[nH]c2c1c1ccccc1cc2,,1,0.19183822448911875,0.5224474897965955,0.7142857142857143,11
CCOC(=O)CNC(=O)CCCCSc1ncnc2c1nc[nH]2,,1,0.4200545063231218,0.5799454936768782,1.0,9
[O-][N+](=O)c1ccccc1O,,1,0.3573719962712221,0.3699007310015051,0.7272727272727273,19
CC/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,,1,0.0,1.0,1.0,9
Fc1cnc2c(c1)c1ccccc1cc2,,0,0.4690980198885541,0.22320967241913817,0.6923076923076923,6
ClCC(CCl)Cl,,1,0.0,0.5,0.5,3
OC(COc1ccc(cc1C1CCCC1)O)CNC(C)(C)C,,0,0.6509561032573439,0.08588600200581405,0.7368421052631579,29
COC(=O)c1ccc(cc1)O,,0,0.6666666666666666,0.0,0.6666666666666666,3
CCCCCCc1ccc(cc1)c1ccc(cc1)C#N,,0,0.3280929155105741,0.17190708448942593,0.5,43
c1ccc2c(n1)c1ncccc1cc2,,1,0.37768412667831275,0.47945873046454435,0.8571428571428571,5
CC(c1c(C)n(n(c1=O)c1ccccc1)C)C,,1,0.22268996000841929,0.2773100399915807,0.5,9
Cc1cc(ccc1N=Nc1cc(c2c(c1N)cccc2)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1cc(c2c(c1N)cccc2)S(=O)(=O)O,,1,0.0,0.75,0.75,5
COc1ccc(cc1O)C1CC(=O)c2c(O1)cc(cc2O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O,,0,1.0,0.0,1.0,2
O/N=C/C1N(CCN(C)C)C=CN1C,,0,0.47058823529411764,0.0,0.47058823529411764,5
O=NN(c1ccncc1)C,,0,0.31260801580116865,0.18739198419883138,0.5,7
O=Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCCC2,,1,0.06958453663974415,0.4637487966935891,0.5333333333333333,67
[CH-]1N=c2c(=C([N+]1=O)N)ncn2C,,,,,0.3333333333333333,1
O[C@@H]1OC(=O)C=C1CCl,,1,0.0,1.0,1.0,10
ClCCN(c1cccc(c1)/C=C/C(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC(=O)N2)C)C1)C)CCCl,,0,0.3975749294763981,0.2070762333142996,0.6046511627906976,15
OCC1(C)C=C2C(=C(C)C3(C(C2=O)(C)O)CC3)C1O,,1,0.0,1.0,1.0,3
Oc1ccc(cc1O)C(C)(C)C,,0,0.3875888384929544,0.11241116150704562,0.5,86
Clc1cnn(c(=O)c1Cl)S(=O)(=O)c1ccccc1,,0,0.8,0.0,0.8,3
Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O,,0,0.6470588235294118,0.0,0.6470588235294118,2
O1C[C@@H]1Cc1ccccc1,,1,0.0,0.7777777777777778,0.7777777777777778,11
NCc1cccc(c1)CN,,0,0.43474023854142607,0.2319264281252406,0.6666666666666666,41
O=C/C=C/c1ccccc1[N+](=O)[O-],,0,0.41394658753709207,0.22891055532005092,0.6428571428571429,3
CCN1CCN=N1,,,,,0.4444444444444444,1
COc1c2ccc(=O)oc2cc2c1cco2,,0,0.6354969950346582,0.11450300496534188,0.75,6
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C=O,,0,0.7619047619047619,0.0,0.7619047619047619,4
O=Nc1c(CC)cccc1CC,,1,0.1799842466485336,0.26446019779591085,0.4444444444444444,37
CC(c1ccccc1)Br,,0,0.6522733771804404,0.3477266228195596,1.0,28
COC(=O)c1cccc2c1c(=O)c1c(o2)c2c(cc1OC)O[C@H]1[C@H]2C=CO1,,1,0.0,0.6551724137931034,0.6551724137931034,4
c1ccc2c(c1)c1ccc3c4c1c1c2cccc1cc4C=C3,,1,0.0,0.9,0.9,8
CCCCCCCCCc1ccc(cc1)O,,0,0.6923076923076924,0.0,0.6923076923076923,5
COc1cc(cc(c1OC)OC)C1OCC2C1COC2c1cc(OC)c(c(c1)OC)OC,,0,0.20545211809076383,0.1070478819092362,0.3125,17
CO/N=C(\c1ccccc1COc1ccccc1CO)/C(=O)O,,0,0.75,0.0,0.75,3
OS(=O)(=O)OCc1ccc2c3c1ccc1c3c(cc2)ccc1,,1,0.0,0.7142857142857143,0.7142857142857143,7
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,,0,0.5172413793103449,0.0,0.5172413793103449,2
[O-][N+](=O)c1cc2cc(ccc2c2c1cccc2)[N+](=O)[O-],,1,0.030836858054259543,0.9691631419457405,1.0,92
Clc1nncc2c1cccc2,,0,0.6666666666666666,0.0,0.6666666666666666,2
Br[C@H]([C@H](Br)C)CO[P@](=O)(OC[C@@H]([C@H](Br)C)Br)OC[C@@H]([C@H](Br)C)Br,,1,0.3764488574008613,0.6235511425991388,1.0,16
S=C1NCCN1,,0,0.5,0.0,0.5,2
CCCCOC(=O)CCC,,0,0.7272727272727274,0.0,0.7272727272727273,6
[O-][N+](=O)c1cccc2-c3c4c(-c12)cccc4c(cc3)[N+](=O)[O-],,1,0.027839143840076224,0.8888275228265904,0.9166666666666666,74
CCCCCCCCCCC,,0,1.0,0.0,1.0,6
Nc1ccc2c(c1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(N)ccc3c1c(O)cc(c3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O,,1,0.3578947368421053,0.6421052631578947,1.0,5
CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C.Cl,,,,,0.95,1
CC1=CC[C@H]2[C@H](C1)[C@@H](CC=C2C)C(C)C,,0,0.6,0.0,0.6,16
C=CC(=O)OCCOCCOC(=O)C=C,,0,1.0,0.0,1.0,2
N#Cc1ccc(cc1)CC(=NNC(=O)Nc1ccc(cc1)OC(F)(F)F)c1cccc(c1)C(F)(F)F,,0,0.4736842105263158,0.0,0.47368421052631576,9
C1C=Cc2c(C1)cc1c3c2ccc2c3c(cc1)ccc2,,1,0.09797372522823426,0.5131373858828769,0.6111111111111112,6
BrCC(Br)(Br)Br,,,,,0.2,0
Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)CC(S(=O)(=O)CC)C)\CC,,0,0.517893855917428,0.202106144082572,0.72,3
O=CN(c1ccc(c(c1)Cl)Cl)O,,0,0.5204347826086957,0.22956521739130434,0.75,3
Oc1nc2NC(C(n2c(=O)n1)O)(C)C,,0,0.3157894736842105,0.0,0.3157894736842105,3
CCCC(=O)Nc1snc2c1cc(C)cc2,,0,0.44472209516172445,0.2775001270604977,0.7222222222222222,8
O=C1C=CC(=O)c2c1c(O)c(c(c2O)Cl)Cl,,0,0.25883183309806224,0.2411681669019378,0.5,12
[O-][N+](=O)c1ccc2c(c1)c1cccc(c1[nH]2)[N+](=O)[O-],,1,0.041683353630129705,0.8154595035127274,0.8571428571428571,18
OCc1c2ccccc2cc2c1cccc2,,1,0.1278538812785388,0.7610350076103501,0.8888888888888888,6
[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2cccc3ccc1,,1,0.03050976095621075,0.9694902390437892,1.0,110
CN(C[C@@H](Cl)C)C,,1,0.10389610389610389,0.18181818181818182,0.2857142857142857,6
CCC/C=C(/C=O)\CC,,0,0.5077649287135892,0.4922350712864108,1.0,10
Br/C=C(\c1ccc(cc1Cl)Cl)/OP(=O)(OC)OC,,0,1.0,0.0,1.0,4
CC(=O)/C=C/C1=C(C)CCCC1(C)C,,1,0.4721311475409837,0.5278688524590165,1.0,3
CC1(O)C=Cc2c3C1(O)CCc3c1c(c2)c2ccccc2cc1,,1,0.058718068142028464,0.27461526519130486,0.3333333333333333,109
NC(=N)N/N=C/1\C=C/C(=N\NC(=S)N)/C=C1,,,,,0.22727272727272727,1
CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)O,,0,0.7333333333333334,0.0,0.7333333333333333,4
Nc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,,1,0.034724272739083704,0.9652757272609163,1.0,28
Nc1ccc2c(c1)CN1C(=N2)c2c(C1=O)cccc2,,1,0.17491108321172263,0.41599800769736833,0.5909090909090909,26
O=NN(C(=O)N)C[Si](C)(C)C,,1,0.05318744776232809,0.40135800678312644,0.45454545454545453,9
O=CC=O,,,,,0.25,1
O(Cc1ccccc1)C[C@H]1OC1,,1,0.0,1.0,1.0,3
CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC(=O)C)C)C,,0,0.8049892716904729,0.19501072830952712,1.0,8
NNc1nnc(c2c1cccc2)NN,,1,0.0,0.7,0.7,2
CC(=O)OCc1ccccc1/N=N/c1ccc(cc1)N(C)C,,1,0.20606060606060606,0.7939393939393938,1.0,8
NC(=S(=O)=O)N,,,,,0.0,0
[O-][N+](=O)c1ccc2c3c1cccc3CC2,,1,0.030024856449568607,0.6366418102170981,0.6666666666666666,24
Cc1nccnc1C,,0,0.42857142857142855,0.0,0.42857142857142855,6
Cc1c(C)c2nccnc2c2c1n(C)c(n2)N,,1,0.0,0.7142857142857144,0.7142857142857143,5
COC(=O)Nc1nc2c([nH]1)cccc2,,0,0.7142857142857143,0.0,0.7142857142857143,3
NC(=O)[C@H]1CO1,,1,0.24411566913248148,0.7558843308675184,1.0,11
OC(=O)C1OC(Oc2ccc3c4c2ccc2c4c(cc3)cc3c2cccc3)C(C(C1O)O)O,,0,1.0,0.0,1.0,3
OC(=O)Cc1ccc(c(c1)O)O,,0,0.3615284867466741,0.1384715132533259,0.5,63
CCC(=O)C(=O)C,,1,0.0,0.6666666666666666,0.6666666666666666,4
OC1C2OC2c2c(C1O)ccc1c2cc2cccc3c2c1C=C3,,1,0.11564704197997196,0.884352958020028,1.0,15
[O-][N+](=O)c1cc2c(o1)cc1c3c2ccc2c3c(cc1)ccc2,,1,0.0,0.6470588235294118,0.6470588235294118,2
OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O,,0,0.8333333333333334,0.0,0.8333333333333334,3
CCON(C(=O)c1ccccc1)OC(=O)C,,1,0.0,0.6875,0.6875,9
CS(=O)C,,,,,0.10526315789473684,0
COC1(NC(=O)CSCC(C(=O)O)N)C(=O)N2C1SCC(=C2C(=O)O)CSc1nnnn1C,,,,,0.17647058823529413,0
[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)ccc(c1)[N+](=O)[O-],,1,0.2028854824165915,0.7971145175834085,1.0,8
[O-][N+](=O)c1cc(cc2c1cccc2)[N+](=O)[O-],,1,0.013984245433081096,0.9026824212335856,0.9166666666666666,70
OC1CC=Cc2c1cc1ccc3c4c1c2ccc4ccc3,,1,0.0,1.0,1.0,5
O[I](=O)(=O)=O.NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,,0,0.49988805503576733,0.26934271419500194,0.7692307692307693,9
CNP1(NC)NP(NC)(NC)NP(N1)(NC)NC,,,,,0.14285714285714285,0
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,,1,0.07783276808762875,0.9221672319123713,1.0,20
CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,,0,0.5310530836848435,0.057182210432803526,0.5882352941176471,17
CCOC(C)(C)C,,0,0.24534686971235192,0.12965313028764805,0.375,13
O=Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],,1,0.0,0.7272727272727273,0.7272727272727273,3
Clc1cc(NC(=O)c2c(O)c(Cl)cc(c2Cl)Cl)c(c(c1)Cl)O,,0,0.2600807328176595,0.05241926718234051,0.3125,16
C[C@H](CN(C[C@H](O)C)C[C@H](O)C)O,,0,0.8333333333333334,0.0,0.8333333333333334,2
[O-][N+](=O)OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],,1,0.2567190307201036,0.36828096927989634,0.625,6
Oc1ccc(cc1)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],,1,0.3366922605623705,0.35080773943762955,0.6875,6
Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)C)O,,1,0.07125924083738132,0.6162407591626187,0.6875,9
ClCCOCCCl,,1,0.09590586718246291,0.23742746615087038,0.3333333333333333,6
Clc1cc(N)c(c(n1)C(=O)O)Cl,,0,0.3771331058020478,0.12286689419795223,0.5,3
[O-][Cl](=O)(=O)=O,,,,,0.0,0
CCCCCCC(OC(=O)COc1nc(F)c(c(c1Cl)N)Cl)C,,0,0.25,0.0,0.25,9
CCCN(CCCC(=O)O)N=O,,1,0.0,0.75,0.75,3
OCCN(c1ccc(cc1)/N=N/c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CCO,,1,0.0,1.0,1.0,5
O=C(O[C@@H]1C[C@@](O)(C[C@@H]([C@H]1O)O)C(=O)O)/C=C\c1ccc(c(c1)O)O,,0,0.9092697827821403,0.0907302172178596,1.0,16
[O-][N+](=O)c1cccc2c1nsc2C(C(=O)OCC)C#N,,1,0.06775369322102805,0.5989129734456385,0.6666666666666666,161
COC(=O)CCCCC(=O)OC,,0,0.7142857142857143,0.0,0.7142857142857143,3
OC(=O)/C=C/C(=O)CC(=O)C,,0,0.3,0.0,0.3,5
CCOP(=S)(OCC(C)C)SCCl,,0,0.8181818181818182,0.0,0.8181818181818182,2
CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Oc1ccccc1,,1,0.0,0.8235294117647058,0.8235294117647058,7
CCCCCN(C(=O)C(NC(=O)c1ccc(c(c1)Cl)Cl)CCC(=O)O)CCCOC,,0,1.0,0.0,1.0,11
CCCCCCCCCCCCC=C,,0,1.0,0.0,1.0,6
[O-][N+](=O)c1ccc(cc1)c1nc2-c(c([nH]1)N)ncn2,,1,0.0,0.7894736842105263,0.7894736842105263,4
[O-][N+](=O)c1ccc2-c3ccc4c(c3CCc2c1)CCCC4,,1,0.0,0.7222222222222222,0.7222222222222222,5
COCCO,,0,0.4844961240310078,0.3488372093023256,0.8333333333333334,2
CCN(c1ccc(cc1)[N+](=O)[O-])CC,,1,0.0,0.75,0.75,5
Oc1ccc(nn1)O,,,,,0.2,0
Nc1ccc(c(c1)O)C,,1,0.17928611210986276,0.3207138878901373,0.5,159
[O-][N+](=O)c1ccc(c(c1)Cl)N,,1,0.1080212184536248,0.6192515088191024,0.7272727272727273,6
Cc1ccc2c(c1O)NC(O)C1N(C2=O)C=C(C1)/C=C/C(=O)N,,,,,0.1724137931034483,0
COc1ccccc1/N=N/c1c(O)ccc2c1cccc2,,1,0.2525812782660637,0.7474187217339363,1.0,13