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Canonical SMILES,Experimental,Prediction,p-inactive,p-active,Max Simimilarity,Nr. Neighbors
CC(=O)[C@@H]1C(=O)C=C2[C@](C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O,,,,,1.0,1
[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1,,1,0.06611270707684586,0.7196015786374399,0.7857142857142857,10
CCc1c2ccc3c(c2cc2c1cccc2)C1OC1C(C3O)O,,1,0.1501865464767708,0.8498134535232292,1.0,30
N1CCNCC1,,1,0.4791101465002714,0.5208898534997287,1.0,10
COCN(c1c(CC)cccc1CC)C(=O)CCl,,0,0.43312041186004396,0.21393841166936792,0.6470588235294118,3
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
CCCCON(C(=O)c1ccc(cc1)C(C)(C)C)OC(=O)C,,1,0.0,0.75,0.75,10
Cc1cc2ccccc2c(c1)C,,1,0.2568270626325779,0.6431729373674223,0.9,22
CCOCC=O,,0,0.35538243626062327,0.044617563739376774,0.4,8
CN(S(=O)(=O)N(c1ccccc1)SC(Cl)(Cl)F)C,,,,,0.21052631578947367,1
C1CCC(CC1)NSc1nc2c(s1)cccc2,,0,0.34680400337244954,0.11986266329421708,0.4666666666666667,8
Nc1ccc2c(c1)nccc2,,1,0.300513698630137,0.449486301369863,0.75,3
Oc1ccnc(n1)O,,0,0.29162200785995,0.1250446588067167,0.4166666666666667,6
O=CN(c1ccccc1)O,,1,0.27360192423331325,0.5041758535444645,0.7777777777777778,5
Oc1ccc2c(c1)[nH]c1c2ccnc1C,,1,0.0,0.7058823529411765,0.7058823529411765,3
Cc1nc(Nc2cccc(c2)O)nc(c1)C1CC1,,0,0.75,0.0,0.75,3
CN(CC(=O)O)C.Cl,,0,0.42857142857142855,0.0,0.42857142857142855,7
c1ccc2-c3cc4ccccc4cc3[C@@H]3[C@H](c2c1)N3,,1,0.0,1.0,1.0,19
c1ccc2c(c1)c(CCC1CO1)ccc2,,1,0.0,1.0,1.0,6
OC(=O)/C=C/c1ccc(c(c1)O)O,,0,0.7692307692307693,0.0,0.7692307692307693,3
NC1CCCC(C1)N,,0,1.0,0.0,1.0,3
Nc1ccc(cc1)c1ccc(cc1)Cl,,1,0.15282831624214357,0.5138383504245231,0.6666666666666666,9
O=C(c1ccccc1)N(OC(=O)C)OCc1ccc(cc1)[N+](=O)[O-],,1,0.0,0.7368421052631579,0.7368421052631579,10
OC(=O)CSc1ccc2-c3ccccc3C(=O)c3c2c1ccc3,,1,0.12123613312202852,0.4696729577870624,0.5909090909090909,5
CC(=C)C1CCC(=C)C2C1C=C(C)C(=O)C1=C2C(=O)C(C1)C,,0,0.653846153846154,0.0,0.6538461538461539,2
CC[C@H](NC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,,1,0.0,0.7777777777777778,0.7777777777777778,11
OC(=O)C(CCl)Cl,,0,0.8718861209964411,0.1281138790035587,1.0,5
COc1cc(ccc1N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)O)N)c1ccc(c(c1)OC)N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O,,1,0.27595040963718154,0.7240495903628186,1.0,8
CC1CN(C)C2C(C1)c1cccc3c1c(C2)c[nH]3,,1,0.0,1.0,1.0,5
Oc1ccc2c(c1/N=N/c1ccccc1)ccc(c2)S(=O)(=O)O,,0,0.675791576037917,0.3242084239620831,1.0,26
Nc1ccc2c(c1)c1ccccc1n2C,,1,0.0,0.7692307692307693,0.7692307692307693,12
CC=C,,,,,0.25,1
CCC(Nc1snc2c1cccc2)C,,0,0.7142857142857143,0.0,0.7142857142857143,5
Clc1cc(ccc1/N=N/c1c2ccc(cc2cc(c1N)S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)Cl)/N=N/c1c2ccc(cc2cc(c1N)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+].[Na+].[Na+],,0,0.5155393230204851,0.4344606769795149,0.95,103
CCC[C@H](C[C@@H]([C@@H](OC(=O)C[C@H](C(=O)O)CC(=O)O)C[C@@H](C[C@@H](CCCC[C@@H](C[C@@H]([C@@H](N)C)O)O)O)C)OC(=O)C[C@H](C(=O)O)CC(=O)O)C,,0,1.0,0.0,1.0,3
CCCCCCOC(=O)C=C,,0,1.0,0.0,1.0,8
CCCC(=O)OCc1cccc(c1)[N+](=O)[O-],,0,0.4448160535117057,0.43018394648829433,0.875,6
Clc1ccc(c(c1)[N+](=O)[O-])Cl,,1,0.20646232116761984,0.5208104061051074,0.7272727272727273,10
CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1,,0,0.25,0.0,0.25,4
OCCCNP(=O)(N(CCCl)CCCl)O,,1,0.0,0.75,0.75,2
[O-][N+](=O)c1ccc(c(c1)N)C,,1,0.08671543180745635,0.6632845681925437,0.75,16
OCC1OC(OC2C(OC3C(O)C(O)C(C(C3N=C(N)N)O)N=C(N)N)OC(C2(O)C=O)C)C(C(C1O)O)NC,,1,0.17647058823529413,0.823529411764706,1.0,2
Clc1ccc(cc1)S(=O)(=O)C,,0,0.3260863702635748,0.10248505830785376,0.42857142857142855,71
O=C(C(c1ccccc1)N)NC1C(=O)N2C1SC(C2C(=O)OCc1oc(=O)oc1C)(C)C,,0,0.9629629629629629,0.0,0.9629629629629629,2
CS(=O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1,,0,0.7272727272727273,0.0,0.7272727272727273,5
NN1C(=O)c2c(C1=O)cccc2,,0,0.18860384476760977,0.17503251886875387,0.36363636363636365,17
CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,,,,,,0
C[C@H](CN(C[C@H](O)C)C[C@H](O)C)O.OC(=O)COc1ccc(cc1Cl)Cl,,0,0.6875000000000001,0.0,0.6875,5
O[C@H]1C[C@@H](O)[C@]2([C@H](C1)[C@@H](C)C[C@@H]1[C@H](C2)[C@@H](C)C(=O)O1)C,,0,0.16331220983798908,0.12240207587629666,0.2857142857142857,12
c1ccc2c(c1)ccc1c2cc2cccc3c2c1C=C3,,1,0.0,0.9090909090909091,0.9090909090909091,12
O[C@@H]1C=Cc2c([C@@H]1O)c1cc3ccccc3c(c1cc2)C,,1,0.0,0.8235294117647058,0.8235294117647058,12
OC(=O)CC(C(C(c1ccc(cc1)Cl)(Cn1cncn1)O)C)O,,0,0.5953824079527958,0.01331324422111734,0.6086956521739131,31
COc1ccccc1CC1CO1,,1,0.0,1.0,1.0,5
CN(C(=O)c1cccnc1S(=O)(=O)N)C,,0,0.625,0.0,0.625,9
NN(c1ccccc1)c1ccccc1,,1,0.24136715997181116,0.25863284002818887,0.5,22
O=Nc1ccc(cc1)Nc1ccccc1,,1,0.14260902122307467,0.3573909787769253,0.5,84
c1ccc(cc1)c1ccc(cc1)CC1CO1,,1,0.0,1.0,1.0,9
Nc1ccc(cc1)S(=O)(=O)Nc1onc(c1C)C,,0,0.29975472337106557,0.10024527662893443,0.4,13
OC[C@H](O)C,,0,0.32806500044370684,0.17193499955629316,0.5,48
CCCCOC(=O)C(OC(=O)C)(CC(=O)OCCCC)CC(=O)OCCCC,,0,0.5171083919381865,0.09827622344642897,0.6153846153846154,49
Nc1ccc(cc1)Cl,,1,0.22750696378830085,0.6296358933545563,0.8571428571428571,8
BrCCCBr,,1,0.09324411828189079,0.4067558817181092,0.5,11
CCCC(=O)O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@H]2O[C@H]1n1cnc2c1ncnc2NC(=O)CCC,,0,0.80603812489025,0.19396187510975008,1.0,10
OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O,,0,0.8333333333333334,0.0,0.8333333333333334,3
ClCC1=C(Cl)C(=O)OC1,,1,0.0,0.5,0.5,13
NCCCCCCN,,0,0.6666666666666666,0.0,0.6666666666666666,3
OC1C=CC2C34C1Oc1c4c(CC2N(CC3)C)ccc1O,,0,1.0,0.0,1.0,3
CCOCCc1c(nc(n2c1ncn2)N)c1ccccc1,,,,,0.7,1
CCCC/C=C/C=C/C=C/C=C/C=C/OC,,1,0.2383311427897415,0.3330974286388299,0.5714285714285714,5
Nc1ccc(cc1Cl)Cc1cc(O)c(c(c1)Cl)N,,1,0.19414700964910409,0.36140854590645155,0.5555555555555556,54
OC[C@H]([C@H]([C@H]([C@H]([C@H]1SCCN1N=O)O)O)O)O,,0,1.0,0.0,1.0,3
COc1c2cc(OC)cc(c2c(c2c1cc(C)oc2=O)O)O,,1,0.13796380247518006,0.23240656789519026,0.37037037037037035,17
[O-][N+](=O)c1cccc(c1O)N,,1,0.3019237495627842,0.4980762504372158,0.8,6
O=C(c1ccccc1)/C=C/c1ccc(cc1)Oc1ccccc1,,0,0.7272727272727273,0.0,0.7272727272727273,11
ClCCN([C@@H](COc1ccccc1)C)Cc1ccccc1,,1,0.11885841492945284,0.16685587078483283,0.2857142857142857,19
CCCCCCCCCCCl,,0,1.0,0.0,1.0,2
Clc1ccc(cc1)S(=O)C,,0,0.7429005033942685,0.25709949660573156,1.0,60
C=CCn1c(=O)n(CC=C)c(=O)n(c1=O)CC=C,,,,,,0
Oc1ccc2c(c1)CCC1C2CC[C@]2([C@]31CC[C@@]2([C@@H](C3)O)O)C,,0,0.5384615384615384,0.0,0.5384615384615384,2
O=NN(C(=O)N)CC(=O)O,,1,0.028134227984064862,0.42641122656138974,0.45454545454545453,16
Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,,0,0.32418254939674773,0.3186745934603952,0.6428571428571429,4
[O-][N+](=O)c1cc2c(cccc2c2c1cccc2[N+](=O)[O-])[N+](=O)[O-],,1,0.025946216533688088,0.8907204501329785,0.9166666666666666,73
CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,,0,0.2967735445363203,0.12427908704262702,0.42105263157894735,12
[CH-]1Nc2c(C(=N)[N+]1=O)ncn2C,,,,,0.3333333333333333,1
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
O=NN(C(C(=O)O)C(=O)O)CC1(O)CCC(C(C1O)O)O,,0,0.6666666666666666,0.0,0.6666666666666666,3
Oc1ncc(c(c1)C(F)(F)F)C(=O)O,,0,0.5,0.0,0.5,5
c1ccc2c(c1)cc1c(c2[C@@H]2CO2)cccc1,,1,0.0,0.8999999999999999,0.9,4
Cc1cc(N)c(cc1N)C,,1,0.0,0.7142857142857143,0.7142857142857143,2
C=Cc1ccc(cc1)N,,1,0.0,0.625,0.625,2
CCCCOc1ccc2c(n1)c(NCCCNCCCl)c1c(n2)cc(cc1)Cl.Cl.Cl.O,,1,0.0,0.9333333333333335,0.9333333333333333,7
COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)C(OC1CC(N)C(C(O1)C)O)CC(C2)(O)C(=O)C,,1,0.04003042001430077,0.9599695799856992,1.0,20
O=C/C(=C(\C(=O)O)/Cl)/C(Cl)Cl,,1,0.0,1.0,1.0,4
CNC(=O)c1cc(cc(c1NC(=O)c1cc(nn1c1ncccc1Cl)Br)C)C(=O)O,,0,0.7419354838709677,0.0,0.7419354838709677,2
OC[C@H]1O[C@@H](ON(c2ccc(cc2)Oc2ccc(cc2)Cl)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O.O,,1,0.2654807544408354,0.6869001979401168,0.9523809523809523,35
NC(=O)c1ccccc1C,,0,0.35365046047619214,0.2296828728571412,0.5833333333333334,81
O=C(C(=O)O)C(=O)O,,,,,,0
C1C/C=C/CC[C@H]2[C@H](CC/C=C/1)O2,,0,0.925531914893617,0.07446808510638298,1.0,10
O[C@@H]1CC[C@H](CC1)NC(=O)N1C(=O)S[C@@H]([C@H]1C)c1ccc(cc1)Cl,,0,1.0,0.0,1.0,7
C[N+]1(C)CCOCC1,,0,0.8333333333333334,0.0,0.8333333333333334,3
OCC1OC(C(C1O)O)n1cnc2c1ncnc2NCc1ccc(cc1)[N+](=O)[O-],,0,0.5487031700288185,0.4512968299711816,1.0,8
COc1ccccc1N.Cl,,1,0.0,0.8888888888888888,0.8888888888888888,8
CCCCCOC(=O)C(=C)C,,0,1.0,0.0,1.0,9
O=NN(C(=O)c1ccccc1)C,,1,0.07983692598720436,0.2837994376491593,0.36363636363636365,26
CCCCCCCCCCCC(=O)N(CCO)CCO,,0,0.5223660855135274,0.04906248591504402,0.5714285714285714,82
O=N/N=C/1\NCCN1Cc1ccc(nc1)Cl,,0,0.4994727412381806,0.07195583019039083,0.5714285714285714,5
BrC(C(C)(C)C)C(=O)Nc1ccccc1,,1,0.46153846153846145,0.5384615384615384,1.0,3
NNC(=O)c1ccncc1,,0,0.250398406374502,0.06539106730970853,0.3157894736842105,6
O=C1C(=CC(C=C1C(C)(C)C)(C)OOC(C)(C)C)C(C)(C)C,,0,0.25,0.0,0.25,4
c1cc2C=Cc3c2c(c1)cc1c3c2ccccc2cc1,,1,0.0,0.7499999999999999,0.75,11
ClCCN(C(=O)N[C@@H]1CC[C@H](CC1)C)N=O,,1,0.0,1.0,1.0,2
Nc1[nH]cnc2-c1ncn2,,0,0.29647964796479653,0.2868536853685369,0.5833333333333334,4
C1CCC2C(C1)CC1(CC2)CO1,,0,0.45600605652759085,0.16899394347240915,0.625,11
[O-][N+](=O)c1c(O)ccc2c1[nH]c1c2cccc1,,1,0.0,0.7058823529411765,0.7058823529411765,7
c1ccc2c(c1)cc(c1c2cccc1)[C@@H]1CO1,,1,0.0,1.0,1.0,3
[O-][N+](=O)c1ccc2c(c1)ccc1c2cc(cc1)[N+](=O)[O-],,1,0.027366190343954534,0.9726338096560454,1.0,59
CNC(=O)Oc1cccc2c1OC(C2)(C)C,,0,0.631578947368421,0.0,0.631578947368421,2
CNC(=O)ON=C(SC)C,,0,0.30923634576673126,0.1907636542332688,0.5,7
O=NOC(C)(C)C,,1,0.0,0.2222222222222222,0.2222222222222222,2
[O-][n+]1cccc2c1C1OC1C=C2,,0,0.3499245852187029,0.18340874811463048,0.5333333333333333,5
Cc1ccc(c(c1)O)C,,0,0.7,0.0,0.7,4
CC(C(=O)NC(=O)O)OC(=O)Nc1ccccc1,,1,0.27116931637442354,0.28438623918113204,0.5555555555555556,12
ClC(=C(SSc1ccccc1[N+](=O)[O-])Cl)Cl,,1,0.0,0.631578947368421,0.631578947368421,3
O=CC=O,,,,,,0
N#N=Nc1nc2c(n1C)c1cccnc1cc2,,1,0.0,0.6190476190476191,0.6190476190476191,2
N=C1C=CC(=C(c2ccc(cc2)N)c2ccc(cc2)N)C=C1,,1,0.2427223317823678,0.40013481107477517,0.6428571428571429,50
CCCC[C@H](CN)CC,,0,0.5195062354306921,0.03604932012486351,0.5555555555555556,115
NC(=O)c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.8333333333333334,0.8333333333333334,3
O=C1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@H]1C)C)CC[C@]1([C@@H]3CC[C@@H]1O)C,,0,0.8068848341142277,0.1931151658857723,1.0,43
OC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],,1,0.0,0.5882352941176471,0.5882352941176471,3
OCC=C,,1,0.0,0.2857142857142857,0.2857142857142857,3
Cc1ccccc1/N=N/c1ccc(c(c1N)C)N,,1,0.0,1.0,1.0,8
Clc1cccc2c1nccc2,,1,0.23373804922264035,0.2662619507773597,0.5,168
COc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,,1,0.09188679008309981,0.7176370194407097,0.8095238095238095,10
O=C/C(=C/c1ccccc1)/C,,0,0.5239698837086398,0.47603011629136016,1.0,22
CC(c1ccc(cc1)O)(CC(C)(C)C)C,,0,0.5225109877065198,0.06082234562681351,0.5833333333333334,52
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,,0,0.5161290322580645,0.0,0.5161290322580645,18
NCCCNCCCN,,0,0.518078631353841,0.08192136864615891,0.6,24
CC1=CC[C@@H](CC1)C(=C)C,,0,1.0,0.0,1.0,19
O=CCC(c1ccc(cc1)C(C)(C)C)C,,0,0.25094672332552825,0.08238661000780506,0.3333333333333333,12
ClC(=O)c1ccccc1C,,1,0.0,0.5833333333333334,0.5833333333333334,2
ClC(=O)c1cccc(c1)[N+](=O)[O-],,1,0.0,0.8333333333333334,0.8333333333333334,5
Cc1cc2c(nc1N)[nH]c1c2cccc1,,1,0.09436098632119258,0.5306390136788075,0.625,109
[O-][N+](=O)c1ccc2c(c1)nc(n2Cc1ccccc1)/C=N/OCc1ccccc1[N+](=O)[O-],,0,0.49792531120331956,0.2520746887966805,0.75,3
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,,0,1.0,0.0,1.0,2
COP(=S)(Oc1ccc(c(c1)C)N)OC,,0,0.3235294117647059,0.3235294117647059,0.6470588235294118,2
CN(N=Nc1ccccc1)C,,1,0.07894736842105261,0.5210526315789473,0.6,7
CCN(C(=O)/C(=C(\OP(=O)(OC)OC)/C)/Cl)CC,,1,0.1614083888441549,0.20701266378742403,0.3684210526315789,4
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCC=C2,,1,0.14317163973909533,0.8568283602609047,1.0,7
OC1c2ccccc2-c2c(C1O)c(Br)c1c(c2)cccc1,,1,0.29211902504663745,0.3078809749533625,0.6,6
NNc1nncc2c1nccc2,,1,0.1321432092416418,0.36785679075835814,0.5,55
N#CCCC(=O)CCc1ccc(cc1)C(=O)O,,0,0.31910959209879863,0.030890407901201334,0.35,23
CC(OP(=O)(F)C)C,,0,1.0,0.0,1.0,2
COP(=S)(SC(C(=O)O)CC(=O)O)OC,,0,0.39375,0.10625,0.5,8
CC([C@](C(=O)O)([C@H](O)C)O)C,,0,0.3076923076923077,0.0,0.3076923076923077,7
CC1(O)C=Cc2c3C1(O)CCc3c1c(c2)c2ccccc2cc1,,1,0.06113297256000835,0.27220036077332505,0.3333333333333333,105
CC/C=C/C=C/C=C/C=C/C=O,,1,0.0,0.5555555555555556,0.5555555555555556,2
OC[C@]12O[C@@H]1[C@H]1[C@@H]3O[C@]4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OC(=O)/C=C/C=C/c1ccccc1)C)c1ccccc1,,,,,,0
O=C(Nc1c(C)cccc1C)CN1CCCC1=O,,0,0.24014596021935103,0.10985403978064896,0.35,15
O=C1CCC(=O)N1c1ccc(c(c1)Cl)Cl,,0,0.7272727272727273,0.0,0.7272727272727273,2
CCOC(=O)CNC(=O)CBr,,1,0.17777777777777776,0.3555555555555555,0.5333333333333333,3
O[C@@H](COc1ccc(cc1C(=O)C)NC(=O)N)CNC(C)(C)C,,0,0.8636363636363636,0.0,0.8636363636363636,9
COO,,,,,,0
OC(=O)/C=C/Cl,,0,0.2956989247311828,0.03763440860215054,0.3333333333333333,7
CCO,,0,0.2857142857142857,0.0,0.2857142857142857,2
CC(=O)Nc1ccc2-c3c(Cc2c1)cccc3,,1,0.41400958129074283,0.4321442648631033,0.8461538461538461,17
Oc1ccc(cc1)CCC(=O)c1c(O)cc(cc1O)O,,0,0.46020538551861506,0.06920637918726728,0.5294117647058824,43
ClCC(=O)NCc1ccccc1,,1,0.18580815455354938,0.3141918454464506,0.5,36
OCCNC(=O)c1c(C)[n+]([O-])c2c([n+]1[O-])cccc2,,1,0.0,0.25,0.25,3
O=C(N1CC(=O)N2[C@H](C1)c1ccccc1CC2)C1CCCCC1,,,,,,0
COc1ccc(cc1)CN(N=O)C,,1,0.2229462728234114,0.3603870605099219,0.5833333333333334,83
CCCCC(C(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CCCCCCC(CC(C(N)C)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C,,0,1.0,0.0,1.0,3
COCC=O,,0,0.3,0.0,0.3,2
Brc1ccc(c(c1)Br)Oc1cc(Br)c(cc1Br)Br,,0,0.3333333333333333,0.0,0.3333333333333333,13
CC(c1cc(ccc1OP1OC[C@]2(CO1)COP(OC2)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C,,0,0.8495676203567759,0.15043237964322415,1.0,16
ClCc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],,1,0.0,0.6666666666666666,0.6666666666666666,3
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
O1COCOC1,,0,0.25,0.0,0.25,2
Cc1cc(C)c(c(c1)C)CN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,0.5714285714285714,0.5714285714285714,3
COS(=O)(=O)F,,,,,,0
Cc1cc2n(C)c(nc2c2c1nccn2)N,,1,0.0,0.7857142857142857,0.7857142857142857,9
COc1ccc2c(c1)nc(n2C)N,,0,0.4641350210970464,0.20253164556962025,0.6666666666666666,3
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1CCC=C2,,1,0.0,1.0,1.0,5
OC(=O)/C=C/c1ccc(cc1)N,,0,0.4678030303030303,0.19886363636363635,0.6666666666666666,3
Nc1nc(O)c2c(n1)nn[nH]2,,0,0.4666666666666667,0.0,0.4666666666666667,5
C/C(=C/CC/C=C(\CC/C=C(\CCC=C(C)C)/C)/C)/CC/C=C(\CCC=C(C)C)/C,,0,0.6666666666666666,0.0,0.6666666666666666,4
O=Cc1cc(OC(=O)C)c2c(c1)N1CC3C(C(C2COC(=O)N)(O1)OC(=O)C)N3C(=O)C,,,,,,0
ONc1nc2[nH]c3c(c2cc1C)cccc3,,1,0.06103251863307717,0.36002011294587016,0.42105263157894735,81
Cc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,0.8181818181818182,0.8181818181818182,9
CC(=O)Nc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]cc2,,1,0.24158700008434975,0.42507966658231694,0.6666666666666666,62
CCN1CCOCC1,,0,0.39855752316172155,0.10144247683827841,0.5,11
CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)C)CC,,1,0.0,0.7037037037037037,0.7037037037037037,3
OCC1OC(OC(C(C(=O)NC(C(C(C(=O)NC(C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCc2nc[nH]c2)C(O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)C(CC(=O)N)NCC(C(=O)N)N)c2nc[nH]c2)C(C(C1O)O)OC1OC(CO)C(C(C1O)OC(=O)N)O,,1,0.11006461791795065,0.7940449711231451,0.9041095890410958,9
CCCCCCCCCCCCCO,,0,0.9260780287474332,0.07392197125256673,1.0,8
[O-][N+](=O)c1ccc2-c3c(-c4c2c1c(cc4)[N+](=O)[O-])cccc3,,1,0.02892028407900895,0.7892615341028093,0.8181818181818182,61
ClC(=O)c1ccccc1F,,1,0.14075121397197723,0.35924878602802274,0.5,18
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],,1,0.026445392692128655,0.9735546073078714,1.0,87
Cl[C@@H](c1ccccc1)C(=O)NCc1ccccc1,,1,0.3112007380783437,0.6887992619216564,1.0,32
OCCc1ccc(cc1)[N+](=O)[O-],,1,0.20143884892086333,0.4139457664637521,0.6153846153846154,3
OC1C(O)C2OC2c2c1ccc1c2cc2c(n1)ccc1c2cccc1,,1,0.22910624830285262,0.7708937516971474,1.0,34
Nc1ccc2c(c1/N=N/c1ccccc1)cccc2,,1,0.2830188679245283,0.7169811320754716,1.0,5
ClCc1cccc2c1c1ccc3c4c1c(c2)ccc4ccc3,,1,0.08628634625132484,0.8228045628395843,0.9090909090909091,23
CCOc1cccc(c1)N,,1,0.30027384212406233,0.4997261578759376,0.8,5
CNCCO,,0,0.30419161676646705,0.19580838323353295,0.5,12
[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
Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C,,0,0.36892685964959787,0.031073140350402123,0.4,9
C1O[C@H]1[C@@H]1CC[C@H]2[C@@H](C1)O2,,0,0.31945065925813737,0.1350947952873171,0.45454545454545453,35
OC(=O)[C@H](Cc1ccc(c(c1)O)O)N,,0,0.7098150782361309,0.2901849217638691,1.0,5
OCCO,,0,0.44292444283384674,0.05707555716615329,0.5,14
Cc1cc(C)cc(c1)O,,0,0.35634972350532124,0.19920583205023434,0.5555555555555556,67
c1cc2ccc3c4c2c(c1)ccc4ccc3[C@H]1OC1,,1,0.0,0.6666666666666666,0.6666666666666666,5
O=Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCCC2,,1,0.06092100716056313,0.4724123261727702,0.5333333333333333,64
OC(=O)[C@@H]1[C@H](C(=O)O)[C@]2(C([C@]1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl,,0,0.38461538461538464,0.0,0.38461538461538464,5
CC1=CC[C@H](CC1)C(O)(C)C,,0,0.9163444325569046,0.08365556744309534,1.0,7
[O-][N+](=O)c1cc(cc(c1c1ccccc1)[N+](=O)[O-])[N+](=O)[O-],,1,0.020177003993743312,0.7298229960062566,0.75,36
Oc1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1,,1,0.14959616801239328,0.8504038319876067,1.0,20
[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1C,,1,0.0,0.8064516129032258,0.8064516129032258,5
Cc1cccc2c1ccc1c2cccc1,,1,0.20571649193511068,0.7942835080648893,1.0,42
[O-][N+](=O)c1cccc2c1nsc2C(C(=O)OCC)C#N,,1,0.07565974047546979,0.5910069261911969,0.6666666666666666,169
O=S1(=O)OCCCO1,,1,0.0,0.42857142857142855,0.42857142857142855,2
O=C/C=C/C=O,,1,0.15751979472330527,0.5924802052766946,0.75,20
Nc1cccc2c1c(N)c1c(n2)cccc1,,1,0.0,0.7272727272727273,0.7272727272727273,11
ClCC1C(CCl)C2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl,,0,1.0,0.0,1.0,5
Cc1cc(C)c(cc1C)C,,0,0.6,0.0,0.6,2
C=C1[C@H]2CC[C@@H](C1(C)C)C2,,0,0.3076923076923077,0.0,0.3076923076923077,8
COC(=O)C(=C)C#N,,0,0.41223609370481057,0.13321845174973487,0.5454545454545454,9
Oc1ccc2c(c1)c1c(cc2)ccc2c1CCN2C,,1,0.1011704014215643,0.33632959857843575,0.4375,92
OC(=O)Cc1ccc(c(c1)O)O,,0,0.3624785451992594,0.13752145480074054,0.5,63
CNNCc1ccc(cc1)C(=O)NC(C)C.Cl,,0,0.9285714285714286,0.0,0.9285714285714286,4
CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,,0,0.42857142857142855,0.0,0.42857142857142855,3
CCNS(=O)(=O)c1ccccc1C,,0,0.6153846153846154,0.0,0.6153846153846154,2
Cc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,,0,0.75,0.0,0.75,4
CC(Nc1ccccc1)C,,0,0.4129682552262981,0.33703174477370185,0.75,33
Cc1cc(ccc1/N=N/c1ccc(c(c1)C(=O)O)O)c1ccc(c(c1)C)/N=N/c1c(N)c(C)cc(c1N)S(=O)(=O)O.[Na+].[Na+],,1,0.44823688197238526,0.5147260809905777,0.9629629629629629,102
CC(=O)NS(=O)(=O)c1ccc(cc1)N,,1,0.13355023830733712,0.1997830950259962,0.3333333333333333,31
Oc1ccc2c(c1N=Nc1ccc(cc1)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,,0,0.5463975030613623,0.22632976966591045,0.7727272727272727,12
ClCc1ccc2-c3c(-c4c2c1ccc4)cccc3,,1,0.19733131879232954,0.6208504993894888,0.8181818181818182,9
ClCCOP(=O)(OCCCl)OCCCl,,1,0.1752702942219071,0.19972970577809285,0.375,15
Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1cccc2)c1cc(Br)c(c(c1)Br)O,,0,0.44372305891118086,0.293119046351977,0.7368421052631579,7
CCOP(=O)(O/C(=C\Cl)/c1ccc(cc1Cl)Cl)OCC,,0,0.6842105263157895,0.0,0.6842105263157895,2
CCSCCOP(=S)(OC)OC.CCSCCSP(=O)(OC)OC,,0,0.625,0.0,0.625,2
CC(=O)Nc1ccc2-c3c(-c4c2c1ccc4)cc(cc3)O,,1,0.10429037313116768,0.8957096268688324,1.0,8
O=C1O[C@H]2CC[N@]3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O,,0,0.579707133933554,0.420292866066446,1.0,12
SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,,1,0.17212793662212572,0.5278720633778742,0.7,12
COC(=O)Nc1[nH]c2c(n1)cc(cc2)C(=O)c1ccccc1,,0,0.5146719419716452,0.2631058358061325,0.7777777777777778,3
CCN1CCN(C(=O)C1=O)C(=O)NC(C(=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C)c1ccccc1,,0,1.0,0.0,1.0,7
Nc1ccc2c(c1)c(N)c1c(n2)cccc1,,1,0.047950921031327344,0.785382412302006,0.8333333333333334,15
[O-][N+](=O)c1ccc2c(c1)c(cc1c2c(ccc1)[N+](=O)[O-])[N+](=O)[O-],,1,0.03487101253302976,0.9651289874669703,1.0,80
ClC(=O)c1ccccc1C(=O)Cl,,1,0.0,0.7142857142857143,0.7142857142857143,2
c1ccc2-c3c4c(-c2c1)cc1ccccc1c4ccc3,,1,0.07469488342982318,0.9253051165701768,1.0,76
CCCn1cc2c3c1cccc3C1C(C2)N(C#N)CC(C1)C,,1,0.0,1.0,1.0,3
C[C@H]1C[C@@H](OC(=O)c2ccccc2O)CC(C1)(C)C,,0,0.30661892694417764,0.11443370463476972,0.42105263157894735,33
N#Cc1cccc(c1)[N+](=O)[O-],,0,0.41948449686878714,0.3986973213130311,0.8181818181818182,6
C[C@@H]1CCC(=C(C)C)C(=O)C1,,0,0.25,0.0,0.25,3
OCC1OC(CC1O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-],,1,0.3192074344263798,0.6807925655736203,1.0,7
ONc1cnc2c(c1)nc1n2cccc1,,1,0.0,0.5263157894736842,0.5263157894736842,7
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,,0,0.6995669521427876,0.25043304785721227,0.95,10
Cc1ccc2c(c1)cccc2[N+](=O)[O-],,1,0.05847493043237055,0.9415250695676294,1.0,51
O=C1NOCC1(C)C,,,,,0.23529411764705882,1
Nc1ncnc2c1nc[nH]2,,0,0.29647964796479653,0.2868536853685369,0.5833333333333334,4
CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C,,,,,0.95,1
OS(=O)(=O)O.Oc1cccc2c1nccc2.Oc1cccc2c1nccc2,,1,0.3075763909329518,0.4616543782978175,0.7692307692307693,156
Nc1cc(Cl)cc(c1)Cl,,0,0.2921208389324483,0.2634347166231073,0.5555555555555556,70
OC[C@@H]1SCCN1N=O,,1,0.2274815355896437,0.23918513107702294,0.4666666666666667,5
CN(c1ccc(cc1)N=Nc1ccc(cc1)N(C(=O)C)C)C(=O)C,,1,0.25925925925925924,0.7407407407407407,1.0,5
O=C1CCC(=O)N1c1ccc(cc1)Cl,,0,0.4092846756050342,0.1291768628565043,0.5384615384615384,62
CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)O)O.[Na+],,0,0.9285714285714286,0.0,0.9285714285714286,3
[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2CCCC3)ccc1,,1,0.07038531724116147,0.7962813494255053,0.8666666666666667,52
ClCc1ccc(cc1)C#N,,0,0.2879924633188191,0.21200753668118086,0.5,41
O=C(C1OC1)Nc1ccccc1,,1,0.4767334263259421,0.5232665736740578,1.0,90
CC(C[C@@H](C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl)C,,0,1.0,0.0,1.0,7
CCN1CCN(C(=O)C1=O)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)c1ccccc1.[Na+],,0,0.9666666666666667,0.0,0.9666666666666667,7
CCOP(=O)(O/C(=C\Cl)/c1ccc(cc1Cl)Cl)OCC,,0,0.6842105263157895,0.0,0.6842105263157895,2
OC1C=Cc2c(C1O)cc1c3c2-c2ccccc2-c3cc2c1cccc2,,1,0.0870610507857886,0.9129389492142113,1.0,33
Cc1c(N)c(C)c(c(c1C)N)C,,1,0.18143485607294538,0.3185651439270546,0.5,23
OC(=O)CCl,,,,,,0
COc1cc(ccc1OC)Cc1cnc(nc1N)N,,0,0.4404914911343998,0.383037920630306,0.8235294117647058,17
CCSc1cc(ccc1N)Cc1ccc(c(c1)SCC)N,,1,0.15090703530017452,0.4205215361283968,0.5714285714285714,28
COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1cncc2)C,,1,0.0,0.7727272727272727,0.7727272727272727,6
SC[C@@H](C(=O)O)NC(=O)C,,0,0.5384615384615384,0.0,0.5384615384615384,2
CCCCOCCOCCOCc1cc2OCOc2cc1CCC,,0,0.28468378712600667,0.09031621287399332,0.375,14
OCc1ccc(o1)c1[nH]ccc2-c1nc1c2cccc1,,1,0.08076253426762213,0.2692374657323779,0.35,141
c1cc2ccc3c4c2c(c1)ccc4cnc3,,1,0.0975987606506584,0.5024012393493416,0.6,6
Nc1ccc2c(c1)nc1c(n2)cccc1,,1,0.07188223091039656,0.8031177690896034,0.875,11
c1ccc(cc1)N/N=N/c1ccccc1,,1,0.35000000000000003,0.65,1.0,2
O=C1CCc2c1ccc1c2ccc2c1cccc2,,1,0.18955225050043673,0.4979477494995633,0.6875,10
O=NN(c1ccccn1)C,,0,0.2418993672699893,0.091433966063344,0.3333333333333333,18
c1ccc2c(c1)c1ccc3c4c1c(c2)C1NC1c4ccc3,,1,0.0,1.0,1.0,17
CC(=O)Nc1ccc(cc1)N,,1,0.3470632666130277,0.4711185515687905,0.8181818181818182,9
COC(=O)c1ccc(nc1S(=O)(=O)N)C(F)(F)F,,0,0.5282558837660596,0.027299671789496018,0.5555555555555556,18
Cc1ccc(cc1)S(=O)(=O)OCc1ccccc1,,0,0.5387205387205386,0.3703703703703703,0.9090909090909091,2
Nc1cc(N)c(cc1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O)N=Nc1ccc(cc1)S(=O)(=O)O,,1,0.0,1.0,1.0,4
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
[O-][N+](=O)c1ccccc1C(=O)Cl,,1,0.10100837045207448,0.514376244932541,0.6153846153846154,460
c1ccc2-c3cc4ccc5c(c4cc3C3C(c2c1)N3)cccc5,,1,0.0,1.0,1.0,26
OC1CCN2C1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O,,0,0.23889693411224802,0.1944363992210853,0.43333333333333335,14
[O-][N+](=O)c1c(O)ccc2c1cccc2,,0,0.458162055454912,0.23414563685278025,0.6923076923076923,9
[O-][N+](=O)c1ccc(cc1)[N+](=O)[O-],,1,0.1236208288482239,0.7097125044851095,0.8333333333333334,50
CCS(=O)C(CC(CC(=O)O)CC(=O)O)C,,0,0.2222222222222222,0.0,0.2222222222222222,2
CC/[N+](=C/1\C=C/C(=C(\c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)/c2ccc(cc2)N(C)C)/C=C1)/Cc1cccc(c1)S(=O)(=O)O.[Na+],,1,0.27067669172932335,0.6293233082706767,0.9,3
O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=O)C)C1)C,,0,0.916739980022837,0.08326001997716302,1.0,34
CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,,0,0.6363636363636364,0.0,0.6363636363636364,3
[O-][N+](=O)c1c2ccccc2c(c2c1cccc2)[N+](=O)[O-],,1,0.11266178953292066,0.6651159882448572,0.7777777777777778,15
[O-][N+](=O)c1cccc2-c3c4c(-c12)cccc4c(cc3)[N+](=O)[O-],,1,0.02750877578318154,0.8891578908834851,0.9166666666666666,75
N/N=C/1\N=NC=C2[C@@H]1C=CC=C2,,1,0.0,1.0,1.0,2
CN(/N=N/c1ccc(cc1)C(=O)O)C.[K+],,0,0.4638733235349127,0.4452175855559965,0.9090909090909091,40
CN(c1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)N(C)C)C,,1,0.0,0.6153846153846154,0.6153846153846154,2
CC/C=C/C=C/C=C/C=C/C=C/OCC(CO)O,,1,0.0,1.0,1.0,10
C[N+](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccccc2)C=C1)C,,0,0.4690575114804286,0.29564837087251256,0.7647058823529411,3
CNc1ccc(cc1)C(=C1C=CC(=NC)C=C1)c1ccc(cc1)N(C)C,,0,0.5416184327693677,0.2708815672306322,0.8125,3
O=c1[nH]c(=O)[nH]nc1C(C)(C)C,,1,0.2463673063067523,0.3369660270265811,0.5833333333333334,6
CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,,,,,0.4782608695652174,1
NNC(=O)CNC(=O)/C=N#N,,1,0.0,0.6153846153846154,0.6153846153846154,2
COC1OC(=O)C(=C1C(Cl)Cl)Cl,,1,0.0,1.0,1.0,2
O/N=C/C1N(CCC[n+]2ccc(cc2)C(=O)N)C=CN1C,,0,0.40909090909090917,0.0,0.4090909090909091,8
ClCc1ccc2c3c1ccc1c3c(cc2)ccc1,,1,0.16710431373715887,0.6510775044446594,0.8181818181818182,11
OC1C2OC2c2c(C1O)ccc1c2cc2cccc3c2c1C=C3,,1,0.10827841610367553,0.8917215838963246,1.0,16
Nc1ccc(cc1)c1ccc(c(c1)[N+](=O)[O-])N,,1,0.06735680071057723,0.8417341083803317,0.9090909090909091,13
Fc1cc2c(cc1N1CCNCC1)n(cc(c2=O)C(=O)O)C1CC1,,1,0.3383771968481729,0.4116228031518271,0.75,6
O[C@H]1C=Cc2c([C@@H]1O)c1cc3c(nc1cc2)ccc1c3cccc1,,1,0.09675928066201286,0.6032407193379871,0.7,7
OCc1nn(c(=O)n1C(F)F)c1cc(C(=O)O)c(cc1F)Cl,,0,0.7727272727272727,0.0,0.7727272727272727,4
O=C1CCC2=C3C=CC4(C(C3CCC2=C1)CCC4O)C,,0,1.0,0.0,1.0,5
CCCCCOc1ccc(cc1)N=O,,0,0.5467560412254866,0.36991062544118014,0.9166666666666666,67
ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2cccc1)CC.Cl.Cl,,1,0.0,0.9523809523809523,0.9523809523809523,12
OC[C@@H]1C[C@H]([C@@H](O1)n1cnc2c1ncnc2N)O,,0,0.5701042873696408,0.42989571263035914,1.0,7
Clc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Cl,,0,0.42509673143437776,0.1582366018989557,0.5833333333333334,88
COC(=C1C(=NC(=C([C@H]1c1cccc(c1Cl)Cl)C(=O)OC(C)C)COC(=O)N)C)O,,0,0.4722222222222222,0.0,0.4722222222222222,6
CC(c1ccc(cc1)C(C)(C)C)O,,0,0.29706673931442124,0.10293326068557876,0.4,21
O=NN(c1ccccc1)O,,,,,,0
CCOC(=O)C(=NNc1ccc(cc1OC)c1ccc(c(c1)OC)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC,,0,0.6470588235294118,0.0,0.6470588235294118,2
CCCCCN(C(=O)[C@@H](NC(=O)c1ccc(c(c1)Cl)Cl)CCC(=O)O)CCCOC,,0,1.0,0.0,1.0,12
COc1nsc2c1ccc(c2)OC[C@H]1CO1,,1,0.0,1.0,1.0,6
COc1nc(nc(c1)O)Oc1cccc(c1C(=O)[O-])O.[Na+],,0,0.8888888888888888,0.0,0.8888888888888888,4
O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)O)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F,,0,0.8620689655172413,0.0,0.8620689655172413,2
Oc1cc2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,,0,0.6676938484650053,0.2553830746119179,0.9230769230769231,3
Nc1ccc2-c3c(Cc2c1)cc(cc3)[N+](=O)[O-],,1,0.0,0.8333333333333334,0.8333333333333334,11
OCCN(N=O)CCO,,1,0.0,0.75,0.75,3
COc1cc(N)c(cc1N)[N+](=O)[O-],,1,0.08468059102000079,0.5153194089799992,0.6,166
CNP1(NC)NP(NC)(NC)NP(N1)(NC)NC,,,,,,0
OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1Cl,,1,0.08200220399789732,0.9179977960021027,1.0,26
CCC(C(N(C(=O)C(C(C)C)NC(=O)C(N(C)C)C(C)C)C)C(CC(=O)N1CCCC1C(C(C(=O)NC(c1nccs1)Cc1ccccc1)C)OC)OC)C,,,,,1.0,1
COc1cccc(c1)[N+](=O)[O-],,1,0.15731527223501698,0.6608665459468013,0.8181818181818182,15
O=c1n(Cl)c(=O)[nH]c(=O)n1Cl,,0,0.6666666666666666,0.0,0.6666666666666666,4
CNC(=O)N(C(=O)C)O,,0,0.3397435897435897,0.16025641025641024,0.5,7
COc1ccc2c(c1)c1c(OC)c(OC)cc3c1c(c2)N(C)CC3,,1,0.2441060355881019,0.4950243991945067,0.7391304347826086,53
Oc1ccc2c(-c3ccc(c4c3c(C2=O)ccc4)O)c1,,1,0.3214919476176507,0.545174719049016,0.8666666666666667,10
CCN(CCCN(C1Cc2c(C1)cccc2)c1ccccc1)CC.Cl,,0,0.6160814506897336,0.31725188264359966,0.9333333333333333,12
OCCNc1ccc(c(c1)O)C,,1,0.20248209978212503,0.29751790021787494,0.5,29
ClN1C2C1c1ccccc1-c1c2cccc1,,1,0.17963649478181606,0.8203635052181839,1.0,218
Nc1cc([N+](=O)[O-])c(c(c1C)C)N,,1,0.0,0.6153846153846154,0.6153846153846154,5
COc1cc(cc(c1OC)OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)O,,0,0.6007324022647291,0.3992675977352708,1.0,14
OS(=O)(=O)O.CCN(c1ccc(cc1)/C(=C/1\C=CC(=[N+](CC)CC)C=C1)/c1ccccc1)CC,,1,0.0,0.8421052631578947,0.8421052631578947,2
ClCCP(=O)(O)O,,0,0.3333333333333333,0.0,0.3333333333333333,2
C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,,,,,,0
FC(OC(C(Cl)F)(F)F)F,,,,,,0
CN(N=O)CC,,1,0.017682624749531046,0.5537459466790403,0.5714285714285714,22
Clc1cccc(c1)C(=O)Cl,,1,0.25378749364514497,0.5462125063548552,0.8,4
CO/N=C(\c1ccccc1Oc1ncnc(c1F)O)/C1=NOCCO1,,0,0.7777777777777778,0.0,0.7777777777777778,2
[O-][N+](=O)c1ccc2c(c1)cc[nH]2,,1,0.0,0.8461538461538461,0.8461538461538461,3
Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O,,1,0.06999568233732169,0.9300043176626783,1.0,13
Clc1ccccc1C(F)(F)F,,0,0.44052353994213367,0.1049310055124117,0.5454545454545454,88
BrCC(C(OP(=O)(OC(C(CBr)Br)C)OC(C(CBr)Br)C)C)Br,,1,0.21940363672914254,0.7805963632708576,1.0,16
CCN(CC#CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)CC,,0,0.6818181818181818,0.0,0.6818181818181818,2
CCCCOC(=O)c1ccc(cc1)N,,0,0.6923076923076923,0.0,0.6923076923076923,9
C[Si](O)(C)C,,,,,,0
CCc1cc(C)cc(c1C1(O)C(=O)N2N(C1=O)CCOCC2)CC,,0,0.7222222222222222,0.0,0.7222222222222222,4
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCC,,1,0.0,0.7222222222222222,0.7222222222222222,12
COC(=O)c1ccco1,,0,0.27934578856287595,0.12065421143712407,0.4,18
CC/C(=C(/c1ccccc1)\c1ccc(cc1)OCCN(C)C)/c1ccccc1,,0,1.0,0.0,1.0,3
ONc1ccc(cc1)c1ccccc1,,1,0.17628644405681534,0.6987135559431845,0.875,6
[O-][N+](=O)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,,0,0.5882352941176471,0.0,0.5882352941176471,4
CCCCc1cc(C)cc(c1O)CCCC,,0,0.3343861717365836,0.05022921287880104,0.38461538461538464,26
O=C1CCC(N1)C(=O)N1CSCC1C(=O)O,,0,0.7889585947302385,0.21104140526976162,1.0,6
NC(=O)CI,,1,0.10744130521289295,0.17827298050139276,0.2857142857142857,6
Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1,,0,0.65,0.0,0.65,2
CC(=O)OCc1c2cccc3c2c2c4c1ccc1c4c(cc2cc3)ccc1,,1,0.0,0.9166666666666666,0.9166666666666666,8
COC(=O)C(=C)C,,0,0.4311843553913054,0.12437120016425024,0.5555555555555556,35
BrCC(=O)Nc1ccccc1,,0,0.34216249636172236,0.29420114000191405,0.6363636363636364,93
NCCNCCNCCNCCNCCN,,1,0.4757281553398057,0.524271844660194,1.0,6
O=NN(C(=O)N)CCC(=O)O,,1,0.020024699224277544,0.5953599161603378,0.6153846153846154,19
Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,,0,0.19535779138199888,0.1546422086180011,0.35,15
O=NN([C@@H](c1ccccc1)OC(=O)C)C,,1,0.07711331244312135,0.3228866875568787,0.4,37
NCCc1cc(O)c(cc1O)O,,0,0.34909828053868464,0.15090171946131534,0.5,13
OC(=O)C(CC(=O)O)CC(=O)O,,1,0.30769230769230765,0.3589743589743589,0.6666666666666666,2
Cc1cccc2c1cccn2,,1,0.0,0.7499999999999999,0.75,3
O=c1[nH]ncc2c1cccc2,,0,0.34858089286283933,0.3180857738038273,0.6666666666666666,25
CC(=O)NC(C(=O)O)CSCCCl,,1,0.4340443606184442,0.5659556393815558,1.0,25
NCC(=O)O.Cl,,0,0.2857142857142857,0.0,0.2857142857142857,6
[C-]#N,,,,,,0
Cc1ccc(o1)C=O,,1,0.1835664335664335,0.3618881118881119,0.5454545454545454,5
O=NN(Cc1ccc(cc1)F)C,,1,0.0,0.6363636363636364,0.6363636363636364,3
Nc1cccc(c1)N,,0,0.43305227655986506,0.36694772344013493,0.8,6
COc1cc(ccc1N=N[C@@H](C(=O)Nc1ccccc1OC)C(=O)C)[N+](=O)[O-],,1,0.16284663657104165,0.38554046020315186,0.5483870967741935,86
Sc1ncnc2c1[nH]cn2,,1,0.0,1.0,1.0,2
CCCCCCCCCCCCOS(=O)(=O)O.[Na+],,0,0.9,0.0,0.9,2
O=C(Nc1ccccc1)N[C@@H]1CCCC[C@H]1C,,0,0.44507855288269865,0.021588113783968143,0.4666666666666667,18
O[C@H]1[C@H](O)[C@@H]2O[C@@H]2c2c1ccc1c2nc2c(c1)ccc1c2cccc1,,1,0.07331348187698941,0.9266865181230105,1.0,16
CCc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],,1,0.0,0.75,0.75,19
[O-][N+](=O)c1cc2c(cc1)ncn2C,,1,0.30129124820659975,0.6987087517934003,1.0,5
O=NC([N+](=O)[O-])(C)C,,0,0.1111111111111111,0.1111111111111111,0.2222222222222222,2
Brc1cc(Br)c(c(c1)c1cc(Br)cc(c1O)Br)OP(=O)(O)O,,0,0.35714285714285715,0.0,0.35714285714285715,3
ClC(=O)Cc1ccccc1,,0,0.23792606141615952,0.12571030222020407,0.36363636363636365,12
COc1cc(CC2NCCc3c2cc(O)c(c3)O)cc(c1OC)OC,,0,0.5292621295063691,0.40823787049363097,0.9375,39
Nc1ccc2c(c1)[o+]c1c(c2c2ccccc2C(=O)O)ccc(c1)N,,0,0.40442899599851534,0.3850446882120109,0.7894736842105263,4
CC(=O)Nc1ccc(cc1)c1ccccc1,,1,0.22167314703084395,0.6672157418580449,0.8888888888888888,12
CC(=O)OC[C@@H](CO)O,,0,0.29319833619274366,0.17346833047392307,0.4666666666666667,29
Oc1ccc(c(c1)C(C)(C)C)O,,0,0.5007528995788927,0.13561073678474367,0.6363636363636364,85
COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CC[N@@]2[C@H]4C[C@@H]4[C@H]3[C@H](CC1=O)OCC=C4C2,,,,,1.0,1
Nc1cc(N)c(c(c1)[N+](=O)[O-])C,,1,0.0,0.9,0.9,8
CCCCN(CC(=O)CC)N=O,,1,0.023425102236118617,0.6194320406210242,0.6428571428571429,43
O=C(c1ccccc1)OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1,,0,0.7272727272727273,0.0,0.7272727272727273,2
CCC(=C)C=O,,0,0.24096385542168672,0.20348058902275767,0.4444444444444444,5
O=C1CCC(=O)N1c1cc(Cl)cc(c1)Cl,,0,0.5886897615162157,0.04767387484742063,0.6363636363636364,21
[O-][N+](=O)c1cccc2c1cccc2,,1,0.04111571457897417,0.9588842854210257,1.0,103
CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC,,1,0.14814814814814814,0.2962962962962963,0.4444444444444444,2
ONc1nc2c(n1C)ccc1c2cccn1,,1,0.0,0.5555555555555556,0.5555555555555556,2
c1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1,,1,0.1689715044428557,0.6310284955571444,0.8,9
N#Cc1cccc2c1nccc2,,1,0.20034260200191784,0.2611958595365438,0.46153846153846156,133
O[C@@H]1[C@@H](N)C[C@@H](O[C@H]1C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)C(=O)C,,1,0.03812339035492994,0.96187660964507,1.0,20
BrCc1c2ccccc2c(c2c1c1ccccc1cc2)C,,1,0.11814621971685528,0.8818537802831445,1.0,15
Nc1c(C)cccc1O,,1,0.23929981697820113,0.26070018302179887,0.5,201
Clc1cc2Oc3cc([N+](=O)[O-])c(cc3Oc2cc1Cl)Cl,,1,0.22654905335628228,0.41630808950086057,0.6428571428571429,3
OC(=O)CCc1c[nH]c2c1cccc2,,0,0.6666666666666666,0.0,0.6666666666666666,4
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
Nc1ccc(c(c1)C(=O)O)O,,1,0.18047633527203538,0.31952366472796456,0.5,112
[N-]=[N+]=Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,,1,0.0,0.75,0.75,7
C=CCCC(C=O)CC,,0,0.42361818350152763,0.07638181649847237,0.5,18
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
Nc1cccc2c1nc1ccccc1n2,,1,0.35714285714285715,0.6428571428571429,1.0,3
Cc1c(C)c([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])C(C)(C)C,,1,0.23156429872295625,0.49570842854977104,0.7272727272727273,85
C1CCCCNC1,,0,0.75,0.0,0.75,3
C[N+](Cc1ccccc1)(C)C.Cl,,0,0.7487960022616119,0.10834685488124524,0.8571428571428571,12
CCn1c(N)nc2c1ccc1c2cccn1,,1,0.0,0.7058823529411765,0.7058823529411765,4
Clc1ccc(cc1)Cl,,0,0.7500000000000001,0.0,0.75,2
CC(N=C=NC(C)C)C,,,,,0.2857142857142857,1
CC(=O)Nc1nc2c(s1)CCC1C2=CCCN1CC=C,,,,,0.34615384615384615,1
c1ccc2c(c1)c1ccc3c4c1c(c2)Cc4ccc3,,1,0.06255235967606813,0.7152254181017097,0.7777777777777778,15
BrC(C(Br)(C)C)COP(=O)(OCC(C(Br)(C)C)Br)OCC(C(Br)(C)C)Br,,1,0.20245396370358185,0.21421270296308478,0.4166666666666667,11
Cl/C(=C\[C@@H]1[C@@H](C1(C)C)C(=O)O)/C(F)(F)F,,0,0.42857142857142855,0.0,0.42857142857142855,7
C/C(=C\C(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)/CC/C=C(\CCC=C(C)C)/C,,0,1.0,0.0,1.0,2
Cc1ccc2c(c1C)c1ccccc1cc2,,1,0.07461928934010152,0.6253807106598984,0.7,11
CC(=O)Nc1nc2c(n1C)ccc1c2cccn1,,1,0.19562373404942268,0.5186619802362916,0.7142857142857143,77
NNc1ccccc1,,1,0.36198314076011917,0.4713501925732141,0.8333333333333334,25
COc1ccc(c(c1)C(C)(C)C)O,,0,0.7272727272727273,0.0,0.7272727272727273,3
N#C[C@@H]1COCCN1[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)CO,,1,0.08051380349320152,0.9194861965067985,1.0,19
N#N=Nc1nc2c(n1C)cccc2,,1,0.0,0.6666666666666666,0.6666666666666666,3
ClCCNc1ccc(cc1)C,,1,0.21615481885708301,0.28384518114291696,0.5,91
O=NN(CCCC(=O)c1cccnc1)C,,1,0.1685878934230929,0.19504847021327076,0.36363636363636365,14
OC(=O)C1OC1C(=O)O,,0,0.3333333333333333,0.0,0.3333333333333333,7
CCC[C@H]([C@H](CO)CC)O,,0,0.4212376778240947,0.03330777672135981,0.45454545454545453,95
O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,,0,0.38232308462513054,0.18289430667921716,0.5652173913043478,10
OC(COc1cccc2c1cc[nH]2)CNC(C)C,,0,0.65,0.0,0.65,3
C[n+]1c2ccccc2nc2c1cccc2,,1,0.12932232562904922,0.45401100770428415,0.5833333333333334,95
CN(c1nc2c(n1C)ccc1c2cccn1)C,,1,0.0,0.7058823529411765,0.7058823529411765,6
CCN(c1ccc2c(c1)oc(=O)cc2C)CC,,0,0.7222222222222222,0.0,0.7222222222222222,3
CCOC(=O)O[C@H](c1ccnc2c1cc(OC)cc2)[C@@H]1C[C@@H]2CC[N@]1C[C@@H]2C=C,,0,1.0,0.0,1.0,5
CC(=O)ON(c1ccc(cc1)c1ccccc1)C(=O)C,,1,0.13471181983422068,0.5527881801657794,0.6875,5
N#C/C(=C\C(C(C(c1ccc(cc1)F)C#N)c1ccccc1)C)/c1ccc(cc1)F,,0,0.3794466403162055,0.34782608695652173,0.7272727272727273,2
CC(Cl)(Cl)C,,,,,,0
[O-]c1ccc(cc1)[N+](=O)[O-].[Na+],,1,0.09746453584595745,0.4858687974873758,0.5833333333333334,529
BrCc1cccc(c1)CBr,,0,0.49808429118773956,0.335249042145594,0.8333333333333334,3
BrC(C=O)CBr,,,,,1.0,1
Cc1cc(C)c(c(c1N)C)N,,1,0.16490967986276578,0.5493760344229486,0.7142857142857143,56
Nc1cccc2c1c(O)nnc2O,,1,0.0982616387924845,0.36327682274597706,0.46153846153846156,103
Cc1c2ccc3c(c2cc2c1cccc2)cccc3,,1,0.069179547440417,0.8197093414484719,0.8888888888888888,50
OC1C(OCC(C1O)O)Nc1ccc(cc1)[N+](=O)[O-],,1,0.1896964856230032,0.39853880849464396,0.5882352941176471,3
CC(=O)c1ccc(cc1)[N+](=O)[O-],,1,0.10728060324233482,0.5081040121422805,0.6153846153846154,531
ClCSP(=S)(OCC(C)C)OCC(C)C,,0,0.8181818181818181,0.0,0.8181818181818182,2
CC(N)(C)C,,,,,0.2857142857142857,1
CCCCOC(=O)c1cccc2c1nccc2,,0,0.6666666666666666,0.0,0.6666666666666666,3
CSc1ccc(cc1C)OP(=S)(OC)OC,,0,0.26239850041135304,0.21128571011496267,0.47368421052631576,12
O/N=c/1\[nH]c2c(n1C)cc(cn2)c1ccccc1,,1,0.0,0.631578947368421,0.631578947368421,2
N=C1C=C/C(=C(/c2ccc(c(c2)C)N)\c2ccc(cc2)N)/C=C1,,1,0.12337549374682703,0.4555718746742256,0.5789473684210527,47
CC1CCCC(=O)CCCCCc2c(C(=O)O1)c(O)cc(c2)O,,0,0.7272727272727273,0.0,0.7272727272727273,3
Cc1cc2ccccc2c2c1c1ccccc1cc2,,1,0.06530268275918373,0.7346973172408163,0.8,34
O[C@@H]1[C@@H](O)[C@@H](O[C@@H]1n1ccc(nc1=O)N)COP(=O)(O)O,,0,0.65,0.0,0.65,7
Nc1cc(N)c(cc1/N=N/c1ccccc1C)C,,1,0.0,1.0,1.0,8
CC(=C)C=O,,0,0.17424242424242423,0.1590909090909091,0.3333333333333333,7
Oc1ccc2c(c1O)c(C)c1c(c2)c2ccccc2cc1,,1,0.0,0.5714285714285714,0.5714285714285714,4
COc1ccc(ccc1=O)[N+](=O)[O-],,1,0.0,0.6153846153846154,0.6153846153846154,2
CC[C@H](c1ccccc1O)C,,0,0.2810008798161838,0.10361450479920079,0.38461538461538464,82
Cc1ccccc1/N=N/c1ccc(cc1)N(C)C,,1,0.08816372557729456,0.7579901205765517,0.8461538461538461,18
CCC#N,,0,0.35690650250096195,0.0430934974990381,0.4,7
Oc1ccc2-c3ccc(c4c3C(C3c2c1C(=O)C1OC31)(O)CCC4=O)O,,1,0.0,0.48000000000000004,0.48,2
Oc1ccc2c(c1)c(N)c1c(n2)cccc1,,1,0.0,0.6666666666666666,0.6666666666666666,5
OC(=O)CCC(=O)OC[C@@H]([C@@H](c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl.[Na+],,0,0.9583333333333334,0.0,0.9583333333333334,2
N#CC1=Cc2c3c1cccc3ccc2,,1,0.09399564197231992,0.33457578659910864,0.42857142857142855,79
CNc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,,1,0.0,0.6666666666666666,0.6666666666666666,5
CCCCON(C(=O)c1ccc(cc1)Cl)OC(=O)C,,1,0.0,0.7777777777777778,0.7777777777777778,10
COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@H]([C@H](C1)N(C)C)O[C@H]1C[C@H](O)[C@@H]([C@@H](O1)C)O[C@@H]1O[C@@H](C)C(=O)C=C1N)O)C(=O)c1c(C3=O)c(O)ccc1O,,1,0.0,0.8367346938775511,0.8367346938775511,9
OC(=O)CI,,,,,,0
Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O,,0,0.9353814917965195,0.06461850820348053,1.0,28
Clc1cccc(c1)C(=O)O,,0,0.7777777777777778,0.0,0.7777777777777778,6
COc1c(OC)cc2c3c1c1cc4OCOc4cc1cc3N(CC2)C,,1,0.2521310347158097,0.520596238011463,0.7727272727272727,26
CC(c1cc(ccc1N)c1ccccc1)C,,1,0.1424346814456669,0.5848380458270604,0.7272727272727273,343
O=CN1CCc2c3c1cc1ccccc1c3c(c(c2)OC)OC,,1,0.07839335504315986,0.22160664495684015,0.3,29
COc1ccc(cc1)CN(c1ccccn1)CC[N+](C)(C)[O-],,0,0.6086956521739131,0.0,0.6086956521739131,3
Clc1ccc(cc1)c1nc2n(c1[N+](=O)[O-])ccs2,,1,0.09929521804027816,0.5849153082755113,0.6842105263157895,22
BrCc1ccc2-c3c4c(-c2c1)cccc4ccc3,,1,0.0,0.9,0.9,10
C1N2CN3CN1CN(C2)C3,,,,,1.0,1
CCCCCCCCCCCCCOC(=O)C[N+](CC)(CC)CC,,0,0.43697777673548527,0.02968888993118137,0.4666666666666667,69
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)N1C(=O)c2c3c1cc1c(OC)cccc1c3c1c(c2)OCO1,,1,0.1172053701375658,0.46343979115275674,0.5806451612903226,19
ClC[C@H](O[C@@H](CCl)C)C,,1,0.061433447098976114,0.36713798147245247,0.42857142857142855,8
COC(=O)c1cc(ccc1N)c1ccc(c(c1)C(=O)OC)N,,0,0.3296703296703297,0.28571428571428575,0.6153846153846154,2
CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)O,,0,0.8076923076923077,0.0,0.8076923076923077,2
Cl/C(=C\[C@H]1[C@H](C1(C)C)C(=O)O)/C(F)(F)F,,0,0.42857142857142855,0.0,0.42857142857142855,7
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
BrCC1=C(Cl)C(=O)OC1,,1,0.0,0.5,0.5,14
C[N+](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)C=C1)C,,0,0.4987623762376237,0.31373762376237624,0.8125,3
[O-][N+](=O)c1c2C=CCCc2c2c3c1ccc1c3c(cc2)ccc1,,1,0.312,0.338,0.65,2
O=C1c2ccccc2C(=O)c2c1c1[nH]c3c(c1c1c2[nH]c2c1ccc1c2C(=O)c2ccccc2C1=O)ccc1c3C(=O)c2ccccc2C1=O,,1,0.13655315272912363,0.3897626367445605,0.5263157894736842,124
COc1cc(ccc1N)[N+](=O)[O-],,1,0.0,0.7692307692307693,0.7692307692307693,4
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc(N)[nH]c2=O)COP(=O)(O)O.[Na+].[Na+],,0,0.5338278975832234,0.1861721024167765,0.72,38
C1=Cc2c(CC1)c1cc3c(nc1cc2)ccc1c3cccc1,,1,0.0,0.6190476190476191,0.6190476190476191,2
O=C1OC(=O)c2c1c(Cl)c(c(c2Cl)Cl)Cl,,0,0.2830944103403886,0.016905589659611357,0.3,15
COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,,1,0.21854834584217347,0.40049927320544554,0.6190476190476191,85
OC1C2C(=O)C3=C(O)c4c(C(=O)C53C1C1C32C(=C(O)c2c(C3=O)cc(cc2O)C)C(=O)C5C1O)cc(cc4O)C,,0,1.0,0.0,1.0,3
Nc1cccc2c1nccc2,,1,0.17848701896106767,0.39294155246750373,0.5714285714285714,239
COc1cc(N)ccc1N,,1,0.09971609304178909,0.6002839069582108,0.7,8
COC(C1Cc2cc3cc(OC4CC(OC5CC(O)C(C(O5)C)OC)C(C(O4)C)OC(=O)C)c(c(c3c(c2C(=O)C1OC1CC(OC2CC(OC3OC(C)C(C(C3)(C)O)OC(=O)C)C(C(O2)C)O)C(C(O1)C)O)O)O)C)C(=O)C(C(O)C)O,,,,,1.0,1
CCOP(=O)(N1C2C1c1ccccc1-c1c2cccc1)OCC,,1,0.1706131123211111,0.8293868876788889,1.0,119
OC1CCC2(CC1)NC(=O)C(C2=O)(O)c1cc(C)ccc1C,,0,0.7619047619047619,0.0,0.7619047619047619,7
CC[S@@](=O)CCSP(=O)(OC)OC,,1,0.2945601074546676,0.7054398925453325,1.0,5
CCCCCC[C@@H]1OC1,,0,0.8615384615384615,0.13846153846153844,1.0,10
O=C1C2OC2C2c3c1c(O)ccc3C1c3c2ccc(c3C(=O)C2C1O2)O,,0,0.23716016678537985,0.12283983321462014,0.36,7
NC(=O)CCCCC(=O)N,,0,0.625,0.0,0.625,2
BrCCSCC(C(=O)OC)NC(=O)C,,1,0.19839679358717438,0.8016032064128257,1.0,4
NCC(=O)O,,0,0.3333333333333333,0.0,0.3333333333333333,7
CN(CCNC(=O)c1cccc2c1nc1ccccc1c2O)C,,1,0.14432042883784568,0.6451532553726806,0.7894736842105263,10
CN(c1nc(C)c(c(n1)O)C)C,,0,0.5714285714285714,0.0,0.5714285714285714,2
OCc1cccc(c1)[N+](=O)[O-],,0,0.5866722276804186,0.23150959050139952,0.8181818181818182,17
O=Nc1c(nc2n1ccs2)c1ccc(cc1)Cl,,1,0.05496908849816598,0.5450309115018339,0.6,8
CNC(=O)Nc1ccc(cc1)Br,,0,0.6363636363636364,0.0,0.6363636363636364,2
C/C/1=C\CCC(=C)C2C(CC1)C(C2)(C)C,,0,1.0,0.0,1.0,17
O1CCOCCOCCOCC1,,0,0.8,0.2,1.0,5
CN(CC/C=C\1/c2ccccc2OCc2c1cccc2)C,,0,0.49278418090467957,0.06277137465087601,0.5555555555555556,7
C[C@H]1CCOS(=O)(=O)O1,,,,,0.3,1
O=C(Cc1ccccc1)OCc1ccccc1,,1,0.2656217148398687,0.2798328306146767,0.5454545454545454,43
OC(=O)CCC(=O)O.[Na+].[Na+],,0,1.0,0.0,1.0,2
OC(=O)c1ccc(c2c1snn2)O,,0,0.44515437339148356,0.08817895994184978,0.5333333333333333,16
CCCCCCCCCCCCCCCC(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C,,0,0.39422123015873023,0.3141121031746032,0.7083333333333334,4
O=C(c1cccc(c1)C(=O)OC[C@@H]1OC1)OC[C@@H]1OC1,,0,0.3668575181311973,0.19564248186880268,0.5625,91
[O-][N+](=O)c1nccn1C[C@H](COC)O,,1,0.0,0.4375,0.4375,3
Nc1ccc(cc1)F,,1,0.12704688225057983,0.4285086733049758,0.5555555555555556,153
COC1=C[C@@H]2[C@@H]3Cc4c([C@@]2(CC1=O)CCN3C)c(O)c(cc4)OC,,0,0.4516129032258065,0.0,0.45161290322580644,4
[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Nc1ccccn1,,1,0.1484861359504569,0.5181805307162098,0.6666666666666666,383
Oc1ccc(c(c1)C)C,,0,0.6666666666666666,0.0,0.6666666666666666,4
C/C=C/C[C@H]([C@H]([C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)O)C,,0,0.2564102564102564,0.0,0.2564102564102564,3
CCCCCCCCCC/C=C/[C@H]1CC(=O)OC1=O,,0,0.4819932041389832,0.04741856056689903,0.5294117647058824,65
O=C1N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)CC(=O)N([C@H](C(=O)O[C@H]([C@@H]1NC(=O)c1c2-c(oc3c(n2)c(ccc3C)C(=O)N[C@H]2[C@@H](C)OC(=O)[C@@H](C(C)C)N(C)C(=O)CN(C(=O)[C@H]3N(C(=O)[C@@H](NC2=O)C(C)C)CCC3)C)c(c(=O)c1N)C)C)C(C)C)C,,,,,,0
COc1cc(/N=N/c2ccc(cc2)N)c(cc1/N=N/c1c(O)c2cc(N)ccc2cc1S(=O)(=O)O)C.[Na+],,1,0.0,0.9642857142857143,0.9642857142857143,5
OC(=O)c1cccc(c1N)O,,0,0.32336703448263554,0.17663296551736443,0.5,119
C/C(=N\O)/C(=O)C,,0,0.8,0.2,1.0,2
O=C1C=C(C)C(=O)C(=C1)C,,0,0.625,0.0,0.625,2
OC(COc1ccc(cc1C1CCCC1)O)CNC(C)(C)C,,0,0.6820058159985866,0.054836289264571354,0.7368421052631579,33
COP(=O)(OC)O,,1,0.30793841231753644,0.35872825434913014,0.6666666666666666,5
COc1cc(cc(c1O)OC)[C@@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@H]1O)O)C,,0,0.578125,0.42187499999999994,1.0,2
Cc1ccc(cc1)N(C)C,,1,0.0,0.5833333333333334,0.5833333333333334,3
[O-][N+](=O)c1cc(ccc1Cl)C(F)(F)F,,0,0.6923076923076923,0.0,0.6923076923076923,3
OC/C=C/c1ccccc1,,1,0.17585107988912715,0.20876430472625748,0.38461538461538464,25
OS(=O)(=O)c1ccc2c(c1)ccc(c2)Oc1ccc2c(c1)ccc(c2)S(=O)(=O)O,,0,0.5625,0.0,0.5625,2
COCC(=O)O,,0,0.37500000000000006,0.0,0.375,3
CCOP(=S)(Oc1ccc(cc1)S(=O)C)OCC,,0,0.26098824646721264,0.18345619797723178,0.4444444444444444,13
CC(=C)C,,0,0.18285714285714283,0.10285714285714286,0.2857142857142857,3
OS(=O)(=O)c1cccc2c1nccc2,,1,0.20764462454503685,0.23679981989940763,0.4444444444444444,153
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,,0,0.21997701005430545,0.18002298994569457,0.4,26
COc1ccc2c(c1)[nH]c1c2CCN=C1C.Cl.O.O,,0,0.8888888888888887,0.0,0.8888888888888888,2
OC1C=Cc2c(C1O)ccc1c2sc2c1cccc2,,1,0.2178343949044586,0.3821656050955414,0.6,3
COc1cc(=O)[nH]c(=O)[nH]1,,0,0.4710419754542592,0.0744125700002862,0.5454545454545454,6
NC[C@@H]1CC[C@H](CC1)C(=O)c1ccc(cc1)CCC(=O)O,,0,0.9411764705882353,0.0,0.9411764705882353,3
N[C@H](C(=O)O)CCCCNC[C@@H](C(=O)O)N,,0,0.65,0.35000000000000003,1.0,2
O=Cc1ccc(c(c1)Cl)Cl,,0,0.7,0.0,0.7,3
c1ccc2c(c1)cnnc2,,0,0.5555555555555556,0.0,0.5555555555555556,2
CCCCCCCCOc1ccc(cc1)C(=O)O,,0,0.3842546232997413,0.08241204336692541,0.4666666666666667,94
CC(OC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OC(C)C)N)C,,0,0.41714947856315177,0.2495171881035149,0.6666666666666666,3
O=Nc1c(O)ccc2c1cccc2,,1,0.17767329198483228,0.32232670801516766,0.5,223
[O-][N+](=O)c1ccnc2c1cccc2,,1,0.09667503096684012,0.4747535404617313,0.5714285714285714,475
CSCC[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC(=O)O)CCCN=C(N)N)[C@H](CC)C)C)CCC(=O)N)CO)CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CCCN=C(N)N)Cc1ccccc1)CO)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)N)CC(C)C)CCCN=C(N)N)CCCN=C(N)N)CO)CO,,0,1.0,0.0,1.0,9
CCC(COC(=O)CCCCC(=O)O)CCC(O)C,,0,0.7222222222222222,0.0,0.7222222222222222,6
COc1nsc2c1cccc2OC[C@H]1CO1,,1,0.0,1.0,1.0,8
Cc1ccccc1N=Nc1ccc(cc1)N(C)C,,1,0.08816372557729456,0.7579901205765517,0.8461538461538461,18
CCCC(=O)c1cc(O)c(cc1O)O,,0,0.14164345019722505,0.10835654980277494,0.25,9
OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@H]2N([C@@H](C1)[C@H]1[C@@H]2O1)C.Br.O.O.O,,0,0.8888888888888888,0.0,0.8888888888888888,3
O=NN(Cc1ccc(cc1)C)C,,1,0.13667920161990166,0.6815026165619166,0.8181818181818182,5
OC[C@H]1O[C@@H](O[C@@]23CC[C@@H]4[C@@](C2)(CC3=C)CC[C@H]2[C@@]4(C)CCC[C@@]2(C)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O,,1,0.4288598197185598,0.5354258945671544,0.9642857142857143,6
COC(=O)COc1ccc(cc1Cl)Cl,,0,0.6874999999999999,0.0,0.6875,5
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
OS(=O)(=O)CNc1ccc(cc1)N=Nc1cccnc1,,1,0.1794514613183984,0.32054853868160155,0.5,27
CCCN(S(=O)(=O)c1ccc(cc1)C(=O)O)CCC,,0,0.3739561396244449,0.09271052704222182,0.4666666666666667,26
Clc1ccncc1,,0,0.28546920569565964,0.0478641276376737,0.3333333333333333,21
COc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],,1,0.0,0.8947368421052632,0.8947368421052632,19
Cc1ccccc1O,,0,0.7,0.0,0.7,4
CNC(=O)Oc1ccccc1,,1,0.19956140350877194,0.3837719298245614,0.5833333333333334,3
CCCSP(=O)(SCCC)OCC,,,,,0.46153846153846156,1
Oc1ccc2c(c1/N=N/c1ccccc1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,,0,0.5286841260649793,0.24404314666229335,0.7727272727272727,17
Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,,0,0.4009163802978236,0.15463917525773194,0.5555555555555556,2
COC(=O)/C(=C(/c1ccc(cc1Cl)Cl)\OP(=O)(OC)OC)/Br,,0,0.5454545454545454,0.0,0.5454545454545454,3
Cc1cc(O)c(cc1C1(OS(=O)(=O)c2c1cccc2)c1cc(C)c(cc1C)O)C,,0,0.23575840208108384,0.1642415979189162,0.4,30
[O-][N+](=O)c1cc(C)c2c(c1C)c1cc(ccc1[nH]2)C(=O)C,,1,0.0,0.6363636363636364,0.6363636363636364,3
OCCNc1ccc(cc1)N=Nc1ccc(cc1)NCCO,,1,0.17148249222159384,0.578517507778406,0.75,90
CCCCCCCCCCCCCCCCCC(=O)OCC1=CC=C2C1=C[C@@H](CC=C2C)C(=C)C,,0,0.2925095509524352,0.01518275673987253,0.3076923076923077,21
CONC(=O)Nc1ccc(cc1)Br,,0,0.5384615384615384,0.0,0.5384615384615384,2
C[C@H]1C[C@@H](C)C(=O)[C@H](C1)[C@H](CC1CC(=O)NC(=O)C1)O,,0,0.21052631578947367,0.0,0.21052631578947367,2
CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,,0,0.5384615384615384,0.0,0.5384615384615384,2
[O-][N+](=O)c1cccc2c1[nH]c1c2cccc1,,1,0.04232415757622735,0.8148186995666297,0.8571428571428571,19
Clc1ccc(c(c1)Cl)Cl,,0,0.6666666666666666,0.0,0.6666666666666666,4
OC(=O)c1ccccc1S(=O)(=O)N,,0,0.37220542026096404,0.09446124640570266,0.4666666666666667,49
OC(C(Cl)(Cl)Cl)Nc1snc2c1cccc2,,0,0.37202428009153543,0.16130905324179798,0.5333333333333333,29
O[C@@H]1Cc2c3c1ccc1c3c3c(c2)cccc3cc1,,1,0.0,0.5882352941176471,0.5882352941176471,2
O(Cc1cccc2c1cccc2)CC1CO1,,1,0.0,1.0,1.0,3
Clc1ccc(cc1Cl)c1ccc(c(c1Cl)Cl)Cl,,0,0.29115044048912003,0.20884955951088,0.5,48
COc1c(OC)ccc2c1c(=O)n(C)c1c2ccc2c1cc1OCOc1c2,,1,0.0742880052929842,0.28285485184987297,0.35714285714285715,56
Nc1ccc(c(c1)N)O,,1,0.12621916236374067,0.540447504302926,0.6666666666666666,5
NC(=O)c1cnccc1C(F)(F)F,,0,0.5625,0.0,0.5625,3
Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(=O)O)(F)F,,0,0.6,0.0,0.6,2
ClC[C@@H](CBr)Br,,1,0.0932534659154118,0.35119097852903264,0.4444444444444444,20
OC(=O)c1c(Cl)cccc1Cl,,0,0.5277705555443267,0.13889611112233996,0.6666666666666666,83
COC(=O)Nc1nc2c([nH]1)cc(cc2)O,,0,0.6086956521739131,0.391304347826087,1.0,2
Oc1ccc(cc1)/C=N/c1snc2c1cccc2,,1,0.3494773897012821,0.5880226102987179,0.9375,6
CC(=O)NCCc1ccc(c(c1)c1c(O)c(O)c2c(c1O)C(=O)c1c(C2=O)cc(c(c1C(=O)O)C(=O)O)O)O,,1,0.05697272947380086,0.25552727052619917,0.3125,23
COc1ccc(cc1)C=C,,0,0.5833333333333334,0.0,0.5833333333333334,2
COCCOC1(COCCOC(=O)CCCCCCC/C=C/CCCCCCCC)OCC(C1OCCOC)OCCOC,,0,0.3196779439417401,0.05532205605825991,0.375,62
C=C[C@@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O.Br,,0,0.9600000000000001,0.0,0.96,5
C(C1OC1)CC1OC1,,0,0.7174887892376681,0.2825112107623319,1.0,10
Cc1cnc2c(c1)cccc2,,1,0.16847481191150027,0.3769797335430452,0.5454545454545454,262
[O-][N+](=O)c1cc[n+](c2c1cccc2)[O-],,1,0.05602024138175121,0.4106464252849154,0.4666666666666667,291
C/C=C(/C=O)\Cl,,1,0.0,1.0,1.0,7
ClCc1ccc(cc1)F,,1,0.25259827191739886,0.31883029951117253,0.5714285714285714,38
OC1C2OC2c2c(C1O)ccc1c2cccc1,,1,0.17667922275010364,0.7566541105832297,0.9333333333333333,38
CCCCCCCC(=O)O,,0,1.0,0.0,1.0,14
Cc1ccccc1N.Cl,,1,0.12336630658693955,0.7516336934130605,0.875,13
CC(C1=CC2=CCC3C(C2CC1)(C)CCCC3(C)C(=O)O)C,,0,0.8226329779813321,0.17736702201866802,1.0,14
O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C,,0,0.6290558316281789,0.3709441683718211,1.0,13
C[C@H](c1ccccc1)O,,0,0.31846367519948876,0.18153632480051127,0.5,62
COCCOC(=O)C=C,,0,0.7,0.0,0.7,4
ONc1ccc(c(c1)Cl)Cl,,1,0.2874810813093991,0.3791855853572675,0.6666666666666666,44
OCc1ccc(cc1[N+](=O)[O-])N,,1,0.15384615384615385,0.6153846153846154,0.7692307692307693,5
O=Cc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,,1,0.15471512770137524,0.5952848722986247,0.75,6
[O-][N+](=O)c1cc2cccc3c2c2c1cccc2c1c3CCCC1,,1,0.06935804100796299,0.7431419589920369,0.8125,38
CCNC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O,,0,1.0,0.0,1.0,9
[O-][N+](=O)c1ccc2-c3ccccc3CCc2c1,,1,0.10298774553791863,0.8200891775390045,0.9230769230769231,24
CCCCCCCC(=O)Nc1snc2c1cccc2,,0,0.6216804635883629,0.1430254187645781,0.7647058823529411,10
COc1c(OCC2OC2(C)C)ccc2c1nc1occc1c2OC,,1,0.0,0.5652173913043478,0.5652173913043478,3
Cc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O,,1,0.0,0.7857142857142857,0.7857142857142857,12
OC(=O)C(c1ccc(cc1)CSc1cnn(c(=O)c1Cl)C(C)(C)C)(C)C,,0,0.6363636363636364,0.0,0.6363636363636364,3
O=C/C=C(\C=C/C=C(\C=C/C1=C(C)CCCC1(C)C)/C)/C,,0,0.5708696947021475,0.2291303052978525,0.8,8
COC(=O)/C(=C/c1ccc(o1)Br)/[N+](=O)[O-],,1,0.0,0.5238095238095238,0.5238095238095238,2
CNN=NC,,,,,1.0,1
CC(NC(C)C)C,,0,0.3333333333333333,0.0,0.3333333333333333,4
c1cc2ccc3c4c2c2c1ccc1c2c2c4c(cc3)ccc2cc1,,1,0.0,0.75,0.75,8
Nc1ccc2c(c1)s[nH]c2=O,,1,0.07329796604178265,0.5267020339582172,0.6,78
ClC(C1=C(Cl)C(=O)OC1)Cl,,1,0.0,0.5,0.5,14
CCOCCOC(=O)/C=C/c1ccc(cc1)OC,,0,0.7251709647490215,0.27482903525097835,1.0,48
CCOc1cccc2c1nccc2,,1,0.23449555885358309,0.33693301257498837,0.5714285714285714,147
OCCNc1ccc(cc1)/N=N/c1ccc(cc1)NCCO,,1,0.17148249222159384,0.578517507778406,0.75,90
O=C(C(=O)c1ccccc1)c1ccccc1,,0,0.32852290023052644,0.1714770997694736,0.5,55
CCN(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C,,1,0.0,0.5263157894736842,0.5263157894736842,2
CCCCCCCCC(CCC(CC(C(C(CC(=O)OC)Cl)Cl)Cl)Cl)Cl,,0,0.3396937113765489,0.028727341255030014,0.3684210526315789,27
Cc1cccc(c1)OP(=O)(Oc1ccccc1)Oc1ccccc1,,0,0.8784397542078547,0.12156024579214535,1.0,7
NC(C(=O)O)C(C)C,,0,0.23407893049683937,0.14092106950316063,0.375,52
Nc1ccccn1,,1,0.24062077694937128,0.2593792230506287,0.5,43
Cc1cc2ccccc2c2c1cc1ccccc1c2,,1,0.11680337694262496,0.883196623057375,1.0,59
OCCN(c1ccc(c(c1)C)N=Nc1cccnc1)CCO,,1,0.2259695336642007,0.3740304663357992,0.6,31
O=C(c1ccc(cc1)c1ccccc1)/C=C/c1ccccc1,,0,0.8107640319789005,0.1892359680210995,1.0,14
COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,,0,0.875,0.0,0.875,2
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)[n+](c2c1cccc2)[O-],,1,0.0553940724478595,0.9446059275521406,1.0,33
CC1=CC(=O)c2c(C1=O)cccc2O,,1,0.0,0.6923076923076923,0.6923076923076923,2
Cn1cc(cc(c1=O)Cl)C(F)(F)F,,0,0.3770186335403727,0.12298136645962732,0.5,7
Fc1ccc2c(n1)cccc2,,1,0.14150020675842978,0.3130452477870248,0.45454545454545453,152
Nc1cc([N+](=O)[O-])c(cc1F)N,,1,0.0,0.5384615384615384,0.5384615384615384,2
O=C1c2cc(ccc2-c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],,1,0.0,0.7857142857142857,0.7857142857142857,5
BrC[C@H]1CO1,,1,0.0,0.42857142857142855,0.42857142857142855,22
Nc1ccc2c(n1)n1cccc(c1n2)C,,1,0.0,0.6111111111111112,0.6111111111111112,2
O=NN(Cc1cccc(c1)OC)C,,1,0.25664787566951514,0.3587367397151003,0.6153846153846154,107
CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,,,,,0.21739130434782608,1
CO/N=C(\c1ccccc1CO)/C(=O)NC,,0,0.5909090909090909,0.0,0.5909090909090909,7
c1cc2ccc3c4c2c(n1)ccc4ccc3,,1,0.09135495205329039,0.6359177752194369,0.7272727272727273,8
NC(=O)C[C@H]1CO1,,0,0.1435523114355231,0.10644768856447688,0.25,7
O=C1NS(=O)(=O)c2c1scc2,,0,0.25,0.0,0.25,5
Cc1cccc(c1)N=Nc1ccc(cc1)N(C)C,,1,0.14184397163120568,0.8581560283687943,1.0,13
CCC(C)(C)C,,0,0.2857142857142857,0.0,0.2857142857142857,4
OCc1cc2c3ccccc3cc3c2c2c1cccc2cc3,,1,0.15795495361597245,0.6753783797173608,0.8333333333333334,30
OS(=O)(=O)O.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)c2ncc(s2)C(=O)NCCC[S+](C)C)[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.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)c2ncc(s2)C(=O)NCCC[S+](C)C)[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,,1,0.09412652566964701,0.6989769226062151,0.7931034482758621,9
OCC(CBr)(CBr)CBr,,1,0.2605775688381464,0.4060890978285202,0.6666666666666666,9
Cl[C@H]1C=C[C@@H]2[C@@H]1[C@@]1(Cl)C(=C([C@@]2(C1(Cl)Cl)Cl)Cl)Cl,,0,0.4375,0.0,0.4375,5
Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,,0,0.7500000000000001,0.0,0.75,2
ClC(C(=O)C(Cl)Cl)Cl,,1,0.0,0.5,0.5,2
N#N=NCC(Cn1cnc2c1ncnc2Cl)O,,1,0.0,0.6666666666666666,0.6666666666666666,3
CNC(=O)Oc1ccc(cc1)c1ccccc1,,1,0.27155172413793105,0.47844827586206906,0.75,3
Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)CC(SCC)C)\CC,,0,0.2867209865668355,0.23179753195168298,0.5185185185185185,3
COC(=O)C(CSCCCl)N,,1,0.17123702269025295,0.2573344058811757,0.42857142857142855,15
CC(C1=C/C(=C/C=C/2\C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)/C=C(C1=O)C(C)(C)C)(C)C,,0,0.7294372294372294,0.27056277056277056,1.0,5
Cn1c(N)nc2c1cc1ncccc1n2,,1,0.07476029250037639,0.5363508186107347,0.6111111111111112,48
FC(Oc1ccc(cc1)N)(F)F,,1,0.09905669095505844,0.4009433090449415,0.5,110
OCNC(=O)CCl,,,,,,0
OCC#CCO,,,,,0.4,1
CCC(=O)NCc1ccccc1,,1,0.16362766795354805,0.3363723320464519,0.5,34
Nc1ccc(c(c1)N)N=Nc1ccccc1,,1,0.0,0.9090909090909091,0.9090909090909091,8
CC(=O)OCN([N+](=O)[O-])C,,1,0.07715585653027558,0.28648050710608813,0.36363636363636365,14
CCCCCCCCCCCCCCCCCCCC,,0,1.0,0.0,1.0,6
Cc1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1,,1,0.09946767590469967,0.567198990761967,0.6666666666666666,20
OC[C@@]12SS[C@@]3(N(C1=O)[C@@H]1[C@@H](O)C=CC=C1C3)C(=O)N2C,,,,,1.0,1
OC(=O)c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.8181818181818183,0.8181818181818182,9
Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,,0,0.44000000000000006,0.0,0.44,8
CN1CCN(CC1)c1c(F)cc2c3c1OCN(n3cc(c2=O)C(=O)O)C,,1,0.24743330111352382,0.26869573114454065,0.5161290322580645,19
C[C@H]1CC(=O)O1,,0,0.2936500983608848,0.06998626527547887,0.36363636363636365,13
Fc1ccc2c(c1)sc(n2)O,,1,0.10063897763578275,0.3993610223642173,0.5,6
[O-][N+](=O)c1cc2ccccc2c2c1c(cc1c2OCO1)C(=O)O,,1,0.2901852630626668,0.49242343258950727,0.782608695652174,5
CC1OC(=O)c2c(C1)ccc(c2O)C(=O)NC(C(=O)O)Cc1ccccc1,,0,1.0,0.0,1.0,2
Nc1ccc2c(c1)C(=O)c1c(C2=O)cccc1,,1,0.0,0.8888888888888888,0.8888888888888888,7
ONc1ncnc2c1ncn2C,,1,0.0,0.6153846153846154,0.6153846153846154,3
CNS(=O)(=O)c1ccc(cc1)N,,1,0.19949116678427162,0.3459633786702737,0.5454545454545454,75
Nc1ccc(cc1Cl)NOS(=O)(=O)O,,1,0.16361510076164276,0.3657966639442396,0.5294117647058824,20
CCC=O,,0,0.2638544251447477,0.06947890818858561,0.3333333333333333,6
CNC1Cc2cccc3c2c(C1)ccc3.Cl,,1,0.0,0.9090909090909091,0.9090909090909091,2
COc1ccc(cc1)CON(C(=O)c1ccccc1)OC(=O)C,,1,0.0,0.7777777777777778,0.7777777777777778,10
Cc1c(C)cccc1N=Nc1c(O)ccc2c1cccc2,,1,0.30112378034001297,0.5113762196599871,0.8125,21
CSCCC=O,,0,0.16,0.09,0.25,3
CC(c1ccc(cc1)NC(=O)N)C,,0,0.4066322370209296,0.2087523783636858,0.6153846153846154,3
OCC(C(CO)O)NC(=O)C1CC([N+](=O)C1(C)C)(C)C,,,,,,0
Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1c[nH]n(c1=O)C,,,,,0.5185185185185185,1
CCCCC(=O)n1ncc(c(c1=O)Cl)Cl,,0,0.625,0.0,0.625,2
[O-][N+](=O)NC(=N)N(N=O)CCCCCC,,1,0.0,1.0,1.0,5
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,,1,0.03534536328157667,0.9646546367184233,1.0,94
Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,,0,0.38900108337280315,0.07974891662719683,0.46875,16
Cc1cnc2c(n1)c(C)cc1c2nc(n1C)N,,1,0.0,1.0,1.0,15
N#Cc1cc(c2ccncc2)c(nc1O)C,,0,0.34182498560736907,0.21373056994818654,0.5555555555555556,4
O1CCOCCOc2c(OCCOCC1)cccc2,,0,0.2903772642173851,0.10962273578261497,0.4,32
CCc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],,1,0.0,0.7619047619047619,0.7619047619047619,19
C=C1CC(=O)O1,,0,0.3,0.0,0.3,2
Cc1cccc(c1)c1nc2c(o1)cccc2,,0,0.9285714285714286,0.0,0.9285714285714286,5
OCC1OC(OC2C(OC(C(C2O)O)C(=O)O)OC2CCC3(C(C2(C)CO)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2O)C)C)C)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O,,0,0.5182397207386985,0.03989981414502248,0.5581395348837209,26
Nc1cc2cccc3-c4c(-c(c1)c23)cccc4,,1,0.02582762749028101,0.863061261398608,0.8888888888888888,30
CCOP(=S)(SCSC(C)(C)C)OCC,,0,0.5454545454545454,0.0,0.5454545454545454,2
C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)OC,,0,0.7916666666666666,0.0,0.7916666666666666,2
CC(N(C(C)C)N)C,,,,,0.3333333333333333,1
OCc1c(N)cccc1[N+](=O)[O-],,0,0.4542172036304552,0.36396461455136303,0.8181818181818182,4
[O-][N+](=O)c1cc(ccc1c1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],,1,0.01539286156045134,0.8307609845933948,0.8461538461538461,54
FC(C(Cl)(Cl)F)(Cl)Cl,,,,,,0
CC1CCCC1,,0,0.5200712554171285,0.07992874458287141,0.6,25
c1ccc(cc1)c1nc(c([nH]1)c1ccccc1)c1ccccc1,,1,0.0,0.6363636363636364,0.6363636363636364,3
O=C1C=C(O)c2c(C1=O)cccc2,,1,0.0,1.0,1.0,3
O=S(=O)(N1C2C1c1ccccc1-c1c2cccc1)Cc1ccccc1,,1,0.06144390518075815,0.32317147943462643,0.38461538461538464,139
Nc1ccc2-c3c(-c4c2c1ccc4)cccc3,,1,0.04161485243891759,0.7583851475610824,0.8,17
CC(OC[C@@H]1OC1)C,,1,0.04392153498484024,0.4560784650151598,0.5,58
CCNc1cccc(c1)O,,0,0.3162162162162162,0.28378378378378377,0.6,2
OC1c2cc3ccccc3c3c2c2c1cccc2cc3,,1,0.0,0.5384615384615384,0.5384615384615384,6
CC(=O)Nc1cccc(c1C(=O)O)N,,1,0.2167882844108309,0.28321171558916913,0.5,108
CCNCC,,0,0.4125,0.0875,0.5,4
Cc1ccc(c(c1)C(=O)O)[N+](=O)[O-],,1,0.13893483294740322,0.4324937384811681,0.5714285714285714,4
ClCCN(CCCl)C,,0,0.37108433734939755,0.2955823293172691,0.6666666666666666,10
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
ClNc1nc(NCl)nc(n1)NCl,,,,,,0
NC(=O)c1ccccc1C(=O)N,,0,0.4498600590059891,0.2644256552797252,0.7142857142857143,40
Nc1c(C)cc(c(c1C)[N+](=O)[O-])N,,1,0.0,0.6923076923076923,0.6923076923076923,2
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
Cc1cc(N)c(cc1C)C,,1,0.0,0.5555555555555556,0.5555555555555556,2
Cl/C=C/C[N@+]12C[N@]3C[N@@](C2)C[N@@](C1)C3,,,,,1.0,1
c1ccc2c(c1)cncc2,,1,0.0,0.8888888888888888,0.8888888888888888,6
OC(c1ccccc1)CN=N#N,,1,0.153111842315994,0.23150354229939066,0.38461538461538464,30
OC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)[C@@]1(C)Cn1ccnn1,,,,,1.0,1
N#N=Nc1ccc(c(c1)[N+](=O)[O-])F,,1,0.07539376461549739,0.5496062353845026,0.625,20
Nc1cc(C)c2c(c1C)c1ccccc1[nH]2,,1,0.0,0.6666666666666666,0.6666666666666666,4
c1ccc2c(n1)cnnc2,,0,0.40384615384615385,0.1346153846153846,0.5384615384615384,4
CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)C)cccc2,,1,0.0,0.7391304347826086,0.7391304347826086,4
Oc1cccc2c1cccn2,,0,0.5203125000000001,0.22968750000000002,0.75,3
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1cc(Cl)c(c(c1)Cl)N(Cc1cnc2c(n1)c(N)nc(n2)N)C,,0,0.7272040006542759,0.054045999345723995,0.78125,8
OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F,,0,0.4234999158473319,0.12650008415266822,0.55,73
COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)c1n(C)ncc1c1nnn(n1)C,,0,0.9230769230769231,0.0,0.9230769230769231,16
[O-][N+](=O)c1c(C)c(C(=O)C)c(c(c1C(C)(C)C)[N+](=O)[O-])C,,0,0.2940987861541473,0.2773297852744241,0.5714285714285714,38
[O-][N+](=O)c1c2ccccc2c2c3c1CCc1c3c(cc2)ccc1,,1,0.0,0.625,0.625,5
BrCc1cc(=O)oc2c1ccc(c2)OC(=O)C,,0,0.43145157830881786,0.1685484216911822,0.6,22
O=C(C1OC1)NCc1ccccc1,,1,0.24889666792834717,0.7511033320716529,1.0,30
CNC(=O)c1cccc(c1)NCC(=O)NCCc1ccc(c(c1)OC)OC,,1,0.10572725066099814,0.19982830489455744,0.3055555555555556,21
COC(=O)C12OC2(C)C(OC1=O)C,,1,0.0,0.6428571428571429,0.6428571428571429,2
SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,,1,0.17212793662212572,0.5278720633778742,0.7,12
Cc1ccc(c(c1)C)N=Nc1c(O)ccc2c1cccc2,,1,0.3731853720941671,0.626814627905833,1.0,21
CC(=O)Nc1ccccc1C,,0,0.5104324912724003,0.10495212411221506,0.6153846153846154,6
OC1C2OC2c2c(C1O)ccc1c2ccc2c1cccc2,,1,0.16944408694216279,0.8305559130578372,1.0,38
CN(CCCNc1c2ccccc2nc2c1c(ccc2N(CCOC(=O)C)CCOC(=O)C)[N+](=O)[O-])C,,1,0.0,0.7666666666666667,0.7666666666666667,11
Cn1cccc1,,0,0.4562221321443048,0.04377786785569518,0.5,8
CC(=O)NC(C(=O)O)CSC(=C(Cl)Cl)Cl,,1,0.2970165168410636,0.31409459427004754,0.6111111111111112,19
CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,,0,0.5161290322580645,0.0,0.5161290322580645,4
N[C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@H]1SC([C@@H]2C(=O)O)(C)C.O.O.O,,0,0.9473684210526315,0.0,0.9473684210526315,3
BrC(C#N)Br,,,,,,0
Fc1cc2cccnc2c2c1cccc2,,1,0.1309813946882545,0.7151724514655916,0.8461538461538461,13
COC(=O)/C(=C/c1ccco1)/[N+](=O)[O-],,1,0.0,0.55,0.55,2
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2nccc1,,1,0.3870967741935484,0.6129032258064516,1.0,2
NCC(C(=O)NC1CC(N)C(C(C1OC1CCC(C(C1O)NC)(C)O)O)OC1CC(CN)C(C(C1O)O)O)O,,,,,0.5833333333333334,1
Oc1nc2NC(C(n2c(=O)n1)O)(C)C,,0,0.3157894736842105,0.0,0.3157894736842105,4
Cl/C=C(/SCC(C(=O)O)NC(=O)C)\Cl,,1,0.26133771516466675,0.26497807430901743,0.5263157894736842,19
OCC1OC(CC1O)n1cc(C)c(=O)[nH]c1=O,,0,0.6899803650764597,0.3100196349235403,1.0,20
BrCc1c2ccccc2c(c2c1cccc2)C,,1,0.0,0.7272727272727273,0.7272727272727273,6
OC(=O)[C@H](c1ccc2c(c1)[nH]c1c2cc(cc1)Cl)C,,1,0.40010596393838815,0.5998940360616118,1.0,79
Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],,1,0.22497840087050328,0.5750215991294968,0.8,14
O=C1NC(=O)c2c1cccc2,,0,0.2315469395108952,0.18511972715577152,0.4166666666666667,31
O=C(NC(C(=O)O)CC(=O)O)COc1ccc(cc1Cl)Cl,,0,1.0,0.0,1.0,9
COC1=C(OC)C(=O)C(=C(C1=O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)\C)C,,0,0.294423854526372,0.021365619157838512,0.3157894736842105,13
CCCCCN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,1.0,1.0,3
OCCN(c1ccc(cc1)N=Nc1cccnc1)CCO,,0,0.6874999999999999,0.0,0.6875,5
NC(=O)/C(=C\c1ccc(o1)[N+](=O)[O-])/c1ccco1,,1,0.025897522980763338,0.47410247701923663,0.5,56
Oc1ccc2c(c1/N=N/c1ccc(c3c1cccc3)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,,0,0.8239728878297206,0.17602711217027944,1.0,14
CC(=O)c1ccc2c(c1)cccc2,,1,0.23773429238036295,0.42893237428630365,0.6666666666666666,216
O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)C(=O)O,,1,0.0887164912819725,0.5987835087180274,0.6875,7
Cc1cc(ccc1N=Nc1cc(c2c(c1N)cccc2)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1cc(c2c(c1N)cccc2)S(=O)(=O)O,,1,0.0,0.75,0.75,6
Clc1ccc(cc1)C(=O)c1ccc(cc1)OC(C(=O)O)(C)C,,0,0.45119595766243475,0.09880404233756528,0.55,51
O=NN(c1ccncc1)C,,0,0.3734637695408514,0.12653623045914855,0.5,6
COc1cc(N)c(cc1N)OC,,0,0.4299921996879875,0.19500780031201248,0.625,3
Nc1ccc(c(c1)N)[N+](=O)[O-],,1,0.08923048870313366,0.9107695112968662,1.0,23
OC1C=C2CC=C3C(C2(CC1O)C)CC(C1(C3CC=C1C(=O)C)C)O,,,,,,0
O=NN(CCN(C)C)C,,1,0.02920612593078306,0.4707938740692169,0.5,13
Cc1ccc(c(c1)C)O,,0,0.6363636363636364,0.0,0.6363636363636364,2
COC1=CC(=O)C=C/C/1=N\c1c2ccccc2nc2c1cccc2,,1,0.05432314717317716,0.26146632651103335,0.3157894736842105,38
[O-][Cl](=O)(=O)=O,,,,,,0
CC(=O)c1cccc(c1)[N+](=O)[O-],,1,0.18118103191172089,0.46167611094542205,0.6428571428571429,4
OCC1OC(CC1O)n1cc(I)c(nc1=O)N,,0,0.6190476190476191,0.0,0.6190476190476191,5
CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,,0,0.6,0.0,0.6,2
ClCCOC(=O)Cl,,1,0.058064516129032254,0.22764976958525343,0.2857142857142857,5
NS(=O)(=O)c1cccc2c1nccc2,,1,0.25707414499461523,0.29848141056094035,0.5555555555555556,124
CCCCC[C@H](OC(=O)c1cccc(c1)C(=O)O[C@@H](CCCCC)CC)CC,,0,0.6875,0.0,0.6875,4
C[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C,,0,0.3333333333333333,0.0,0.3333333333333333,2
Clc1ccccc1CC(C1(Cl)CC1)(Cn1nccc1S(=O)(=O)O)O,,0,0.48148148148148145,0.0,0.48148148148148145,6
OC1C2OC2c2c(C1O)ccc1c2ccc2c1cc(cc2)O,,1,0.10180500987225803,0.6350370953908998,0.7368421052631579,28
CN1CCc2c3C1C(O)c1ccccc1-c3c1c(c2)OCO1,,1,0.0,1.0,1.0,5
CNC(=O)NO,,0,0.27282575484014326,0.1557456737312852,0.42857142857142855,9
[O-][N+](=O)c1ccc(o1)/C=N/c1snc2c1cccc2,,1,0.03508700802936785,0.4232463253039655,0.4583333333333333,67
ClCCNCCCNc1c2ccccc2nc2c1ccc1c2nccc1,,1,0.0,0.9523809523809523,0.9523809523809523,8
COC1=CC(=O)c2c(C1=O)nc(c1c2nc2-c1c[nH]cc2)C,,1,0.0,0.7727272727272727,0.7727272727272727,6
COCC(=O)Nc1c(C)cccc1C,,0,0.3364200934509276,0.10802435099351684,0.4444444444444444,58
CS(=O)(=O)N1C2C1c1ccccc1-c1c2cccc1,,1,0.06956916951780213,0.34709749714886456,0.4166666666666667,156
O=NN1CCN([C@H](C1)C)N=O,,1,0.0,0.7500000000000001,0.75,2