Clc1ccc2c3c1ccc1c3c(cc2)ccc1,,1,0.30209617755856966,0.5729038224414303,0.875,3
CC[C@H]([N+](=O)[O-])[C@H](O)C,,0,0.37568855005046575,0.1697659954040797,0.5454545454545454,15
CCCC(C(=O)O)CCC,,0,0.7500000000000001,0.0,0.75,2
NC(=N)c1ccccc1,,0,0.31059155515891984,0.0530448084774438,0.36363636363636365,25
[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1,,1,0.04617697933154951,0.7871563540017839,0.8333333333333334,70
CC(C1C(=O)N2C1SC(=C2C(=O)O)C1CCCO1)O,,,,,0.14285714285714285,0
CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C.Cl,,,,,0.95,1
Cl[C@@H]1[C@H](Cl)[C@H](Cl)[C@H]([C@H]([C@H]1Cl)Cl)Cl,,,,,0.25,1
CCCCNCCCC,,0,0.8333333333333334,0.0,0.8333333333333334,4
Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,,0,0.4074074074074074,0.0,0.4074074074074074,30
C=COc1ccc(cc1)[N+](=O)[O-],,1,0.08457867337627482,0.41542132662372516,0.5,505
CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)N,,1,0.14317497870352924,0.6068250212964708,0.75,10
CNC[C@@H](c1cccc(c1)O)O.Cl,,0,0.9230769230769231,0.0,0.9230769230769231,3
FC(C(F)(F)F)F,,,,,0.25,1
O=c1ccc2c(o1)cc1c(c2)C[C@@H](O1)C(O)(C)C,,0,0.5255825844496259,0.474417415550374,1.0,18
CN(c1ccc2c(c1C)nc(c(n2)C)C)C,,1,0.0,0.6428571428571429,0.6428571428571429,2
COC(=C1C(=NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OCC(=O)C)C)C)O,,0,0.7407407407407407,0.0,0.7407407407407407,3
Fc1cnc2c(c1)ccc1c2cc(F)cn1,,1,0.4159910675275499,0.43016277862629626,0.8461538461538461,6
CC(=O)C1=C(O)C2N(C1=O)C(C1C2c2c[nH]c3c2c(C1)ccc3)(C)C,,0,0.7083333333333334,0.2916666666666667,1.0,3
ClCc1ccc2c3c1ccc1c3c(cc2)ccc1,,1,0.13856761648155208,0.6796142017002661,0.8181818181818182,13
COC(=O)c1nc(c2ccc3c(n2)C(=O)C=CC3=O)c2c(c1)c1ccccc1[nH]2,,1,0.0640045141432569,0.31530583068432927,0.3793103448275862,39
ClCCNCCCl,,1,0.06385490448594118,0.2694784288473921,0.3333333333333333,6
ClCCNC(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,,1,0.26660097612046,0.7333990238795399,1.0,8
CCCCNc1snc2c1cccc2,,0,0.9285714285714286,0.0,0.9285714285714286,5
CC(CC(=O)C)C,,0,0.46880053482216255,0.10262803660640882,0.5714285714285714,13
OC(=O)C[N+](C)(C)C,,,,,0.14285714285714285,0
ClCC1=C(Br)C(=O)OC1,,1,0.0,0.5,0.5,7
CC(c1ccc(cc1)OC[C@@H]1OC1)(C)C,,1,0.0,0.6153846153846154,0.6153846153846154,5
O=NSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,,1,0.20145739705227725,0.4985426029477227,0.7,10
OCc1nn(c(=O)n1C(F)F)c1cc(C(=O)O)c(cc1F)Cl,,0,0.7727272727272727,0.0,0.7727272727272727,3
O=C1CCc2c(O1)cccc2,,0,0.20803639208590669,0.07767789362837901,0.2857142857142857,22
COC(=O)C12CC2(C=O)C(=CC2C1CC(C2)(C)C)C=O,,1,0.16769587710939615,0.8323041228906038,1.0,12
FC(=C(F)F)F,,,,,0.16666666666666666,0
BrCCCBr,,1,0.09324411828189079,0.4067558817181092,0.5,11
O=C=Nc1ccc(cc1)N=C=O,,1,0.12903225806451613,0.3709677419354839,0.5,4
O=NN(c1ccncc1)C,,0,0.31260801580116865,0.18739198419883138,0.5,7
CNNCc1ccc(cc1)C(=O)NC(C)C.Cl,,0,0.9285714285714286,0.0,0.9285714285714286,4
CCN(c1ccc(cc1)N=O)CC,,0,0.42161298908703754,0.19377162629757785,0.6153846153846154,3
c1ccc2c(n1)cnnc2,,0,0.40384615384615385,0.1346153846153846,0.5384615384615384,4
Fc1ccc(cc1)C(=O)/C=C/c1ccccc1,,0,0.7272727272727273,0.0,0.7272727272727273,10
CC1(CO1)C1CO1,,1,0.13262999246420498,0.8673700075357951,1.0,10
ICI,,,,,0.0,0
OO[C@@H]1CCCc2c1cccc2,,0,0.25382422267559657,0.24617577732440338,0.5,27
[O-][N+](=O)c1ccc2c(c1)cccc2C,,1,0.06543121457326821,0.9345687854267317,1.0,41
Clc1ccc(c(c1)Cl)COC(=O)c1cccc2c1nccc2,,0,0.8095238095238095,0.0,0.8095238095238095,2
CC1=CC(C)(C)Nc2c1cccc2,,0,0.43007978677965525,0.09933197792622714,0.5294117647058824,4
Oc1ccc(cc1)C(c1ccccc1)(C)C,,0,0.5506065569326769,0.3243934430673231,0.875,153
O=C/C=C/c1ccccc1[N+](=O)[O-],,0,0.41394658753709207,0.22891055532005092,0.6428571428571429,3
OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,,0,0.37734039929759633,0.12265960070240363,0.5,57
Oc1c2c(OC3C2CCO3)cc2c1c(=O)c1c(o2)cccc1O,,0,0.7272727272727273,0.0,0.7272727272727273,8
Nc1ccc2c(c1)[nH]c1c2cccc1,,1,0.0,0.8181818181818182,0.8181818181818182,12
COc1cc2O[C@H]3[C@H](c2c2c1c1CCOC(=O)c1c(=O)o2)C=CO3,,1,0.12976892861118622,0.8702310713888138,1.0,7
BrC(C(Br)(C)C)COP(=O)(OCC(C(Br)(C)C)Br)OCC(C(Br)(C)C)Br,,0,0.21803502515333198,0.19863164151333473,0.4166666666666667,10
CC(COC(=O)C=C)O,,0,0.4053186559397103,0.09468134406028975,0.5,29
O=C(C(F)(F)F)Nc1scc(n1)c1ccc(o1)[N+](=O)[O-],,1,0.0,0.7500000000000001,0.75,2
O=C(c1ccccc1)C(=O)C,,0,0.24896752560345695,0.19547691884098745,0.4444444444444444,33
CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,,0,0.30434782608695654,0.0,0.30434782608695654,2
O=C1CCC2(C(=C1)C1CC1C1C2CCC2(C1C1CC1C12CCC(=O)O1)C)C,,0,0.9745949424147746,0.025405057585225488,1.0,29
OC/C=C/Cl,,1,0.07619047619047618,0.2095238095238095,0.2857142857142857,4
Ic1cc(Cl)c2c(c1O)nccc2,,1,0.1792118505482532,0.38328814945174683,0.5625,32
COc1nc2cc(cc(c2nc1OC)CBr)[N+](=O)[O-],,1,0.10551956342098408,0.3944804365790159,0.5,90
COc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,,0,0.43636363636363634,0.2,0.6363636363636364,3
CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,,0,0.7307692307692307,0.0,0.7307692307692307,2
NNC(=O)c1[nH]c2c(c1N)cccc2,,1,0.13981358851548234,0.38650220095820187,0.5263157894736842,79
OCCCC1(O)CCC2C1(C)CC(c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CCC21,,0,0.5945945945945946,0.0,0.5945945945945946,3
CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,,0,0.5,0.0,0.5,2
C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)OC,,0,0.7003653008434843,0.0913013658231824,0.7916666666666666,17
COc1cc(cc(c1O)OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)OC1OC2COC(OC2C(C1O)O)C,,0,0.578125,0.42187499999999994,1.0,2
CCCCCCCC(=O)Cl,,0,0.5058433215234984,0.049712234032057184,0.5555555555555556,108
SC[C@@H](C(=O)O)NC(=O)C(S)(C)C,,0,0.8093385214007781,0.19066147859922178,1.0,4
ClCCC(CBr)Br,,1,0.025914197083811454,0.418530247360633,0.4444444444444444,15
OC(=O)c1ccc(c(c1)Cl)Cl,,0,0.7,0.0,0.7,3
CC(=O)OCc1ccc(cc1)N=Nc1ccc(cc1)COC(=O)C,,1,0.17704569606801274,0.8229543039319873,1.0,5
Brc1cc(Br)c(c(c1)Br)O,,0,0.44444444444444436,0.0,0.4444444444444444,8
O=C(Cc1cnc(nc1N)C)N/C(=C(/SC(=O)c1ccccc1)\CCOC(=O)c1ccccc1)/C.Cl,,,,,0.6176470588235294,1
Oc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],,1,0.03237326916459845,0.9676267308354016,1.0,28
O=CC1=C[C@@]2(O)CC(C[C@H]2[C@]2([C@]1(C=O)C2)C)(C)C,,1,0.0,1.0,1.0,2
NC1CC(OC(C1O)C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C,,1,0.03995833517351982,0.9600416648264801,1.0,19
CCCCOB(OCCCC)OCCCC,,0,0.3081176680670399,0.0668823319329601,0.375,57
OC(=O)c1cc(O)c2c(n1)c(O)ccc2,,1,0.2667660366784254,0.39990062998824116,0.6666666666666666,70
OC(=O)CC[C@@H](C(=O)O)N.[K+],,0,0.8888888888888888,0.0,0.8888888888888888,4
ClC(C(Cl)(Cl)Cl)(Cl)Cl,,,,,0.2,0
O=C1c2ccccc2CCc2c1cccc2,,1,0.22080288731430991,0.37919711268569006,0.6,87
BrC=C,,,,,0.25,1
Oc1ccc(cc1)O,,0,0.5735294117647058,0.1764705882352941,0.75,4
COC(=O)[C@H]1c2cc3C(=O)c4cccc(c4C(=O)c3c(c2[C@@H](C[C@@]1(O)CC)O)O)O,,1,0.0,0.6216216216216216,0.6216216216216216,5
OC(=O)C1OC(Oc2ccc3c4c2ccc2c4c(cc3)cc3c2cccc3)C(C(C1O)O)O,,0,0.8095238095238095,0.0,0.8095238095238095,2
C1CC2CCc3c(C42C(C1)O4)cccc3,,0,0.41709269994820214,0.027351744496242305,0.4444444444444444,12
[O-][N+](=O)c1cccc2c1oc1c2cccc1,,1,0.0,0.7142857142857143,0.7142857142857143,6
NCCCNCCCN,,0,0.5011648791502027,0.0988351208497973,0.6,25
O=NN1CCN(CC1)N=O,,1,0.00783704658433266,0.658829620082334,0.6666666666666666,57
CNC[C@@H](c1ccc(c(c1)O)O)O,,0,1.0,0.0,1.0,4
COC(=O)Nc1nc2c([nH]1)cccc2,,0,0.5357142857142857,0.17857142857142855,0.7142857142857143,4
CCCCCCCCCCCCCl,,0,1.0,0.0,1.0,2
O=NN1CC(=O)NC1=O,,1,0.10777517557809267,0.35376328596036893,0.46153846153846156,13
CN1CCc2c3[C@H]1[C@H](O)c1ccccc1-c3c1c(c2)OCO1,,1,0.0,1.0,1.0,5
NC(=O)Nc1cccc2c1nccc2,,1,0.16502523224019214,0.23497476775980788,0.4,113
OO[C@@H]1C=C2C[C@@H](O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@H]([C@@]1(C)CC2)[C@@H](CCCC(C)C)C)C,,0,0.7264397610729179,0.2735602389270822,1.0,6
CC(S)C,,,,,0.16666666666666666,0
CN(CCN(c1ccccn1)Cc1cscc1)C.Cl,,0,0.9444444444444444,0.0,0.9444444444444444,4
Cc1c2ccc3c(c2nc2c1cccc2)cccc3,,1,0.12850705572250415,0.6572072299917816,0.7857142857142857,16
OCc1c2ccc3c(c2c(c2c1cccc2)CO)cccc3,,1,0.23661946439225823,0.58156235378956,0.8181818181818182,12
C=CCCC(C=O)CC,,0,0.43974050937049497,0.060259490629505044,0.5,17
O1C[C@@H]1COc1ccccc1,,1,0.0,0.8888888888888888,0.8888888888888888,15
OCC(=O)Nc1c(CC)cccc1CC,,0,0.40702767935002343,0.2083569360345921,0.6153846153846154,24
CC(=O)C1C(=O)C=C2C(C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O,,,,,1.0,1
S(Cc1ccccc1)SCc1ccccc1,,0,0.2914533414095202,0.13711808716190838,0.42857142857142855,50
O=CC1=C(CC(C2=CCC(C2)(C)C)C)C(OC1)O,,,,,0.13793103448275862,0
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)CCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)CCC1(C)C)\C,,0,0.19406734081500526,0.13926599251832808,0.3333333333333333,8
CC/C=C/C=C/C=C/C=C/C=C/OCC(c1ccccc1)O,,1,0.05796452765908921,0.4126237076350284,0.47058823529411764,18
OCCNC(=O)[C@H](O)C,,1,0.4845230574857865,0.5154769425142135,1.0,4
CCCCCCCCc1ccc(cc1)Nc1ccc(cc1)CCCCCCCC,,0,0.6363636363636364,0.0,0.6363636363636364,2
N#[N+]c1cccc2c1C(=O)c1c(C2=O)cccc1,,1,0.24794730830177003,0.661143600789139,0.9090909090909091,77
COC(=O)C(Cl)Cl,,0,0.2576205193218468,0.11737948067815313,0.375,13
Nc1ccc(c(c1)C(F)(F)F)Cl,,1,0.19974134278051792,0.30025865721948203,0.5,91
CCCCC/C=C/C/C=C/CCCCCCCC(=O)O,,0,0.8181818181818182,0.0,0.8181818181818182,14
C[C@H]1CS1,,,,,1.0,1
c1ccc2-c3c([C@@H]4[C@H](c2c1)O4)c1ccccc1c1c3cccc1,,1,0.0,0.8181818181818182,0.8181818181818182,17
CCCCCN(C(=O)C(NC(=O)c1ccc(c(c1)Cl)Cl)CCC(=O)O)CCCOC,,0,1.0,0.0,1.0,14
Oc1cc2ccccc2c2c1cccc2,,1,0.2729900169874107,0.7270099830125893,1.0,25
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
CCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F,,0,1.0,0.0,1.0,2
[O-][N+](=O)c1cccc2c1nc1cccc(c1n2)[N+](=O)[O-],,1,0.0,1.0,1.0,6
[O-][N+](=O)c1ccc(o1)/C=C(/C(=O)OC)\C,,1,0.0,0.6111111111111112,0.6111111111111112,4
OS(=O)(=O)O.Oc1cccc2c1nccc2.Oc1cccc2c1nccc2,,1,0.2993305306331616,0.4699002385976076,0.7692307692307693,149
Cc1cc2c(cc1C)nc1c(c2C)ccc2c1cccc2,,1,0.06716220769529944,0.6661711256380339,0.7333333333333333,10
O[C@H](COc1nsnc1N1CCOCC1)CNC(C)(C)C.OC(=O)/C=C\C(=O)O,,0,0.7979942944131149,0.052005705586884984,0.85,12
ClCCN(c1ccc2c(c1)cccc2)CCCl,,1,0.1217687429738748,0.41669279548766364,0.5384615384615384,228
C[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3,,1,0.0,1.0,1.0,4
Oc1ncnc(c1)O,,0,0.3,0.0,0.3,2
COC1=CC=CC=CC1,,,,,0.21428571428571427,1
Clc1ccc(cc1)C(=O)c1ccc(cc1)OC(C(=O)O)(C)C,,0,0.44083374705556455,0.10916625294443547,0.55,46
Nn1c2ccncc2c2c1cccc2,,1,0.09358473183765596,0.3730819348290107,0.4666666666666667,67
CCNC(=N)N([N+](=O)[O-])N=O,,1,0.0,0.375,0.375,7
Cc1cc(cc(c1)C)[N+](=O)[O-],,1,0.2738780207134638,0.36248561565017257,0.6363636363636364,5
O=N#Cc1cc(C)cc(c1)C#N=O,,0,0.2222222222222222,0.0,0.2222222222222222,3
CCCCCCCC(=O)Nc1snc2c1cccc2,,0,0.5733655528627972,0.0766344471372028,0.65,8
C[C@H]([C@H]1C(=O)N2[C@H]1SC(=C2C(=O)O)[C@H]1CCCO1)O.[Na+],,,,,0.13636363636363635,0
FC(CCc1ccccc1S(=O)(=O)N)(F)F,,0,0.4572937335495405,0.04270626645045951,0.5,11
Nc1ccc2c(c1)nc1c(c2N)cccc1,,1,0.0,0.8333333333333334,0.8333333333333334,17
O1CCN(CC1)Sc1nc2c(s1)cccc2,,0,0.3797566930168544,0.08690997364981223,0.4666666666666667,7
CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(CN(C(C(C1(C)O)O)C)C)C)(C)O,,0,1.0,0.0,1.0,5
CC(=O)Oc1c(OC(=O)C)c2c(ccc3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-],,1,0.0,0.6,0.6,3
O=C(c1ccccc1)N(OC(=O)C)OCc1ccc(cc1)C(C)(C)C,,1,0.0,0.8235294117647058,0.8235294117647058,9
[O-][N+](=O)c1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2,,0,0.6363636363636364,0.0,0.6363636363636364,9
Cl/C=C(/C(Cl)Cl)\Cl,,1,0.0,1.0,1.0,3
OC(COc1ccccc1C1CCCC1)CNC(C)(C)C,,0,0.7368421052631579,0.0,0.7368421052631579,5
OCCCCN(CCO)N=O,,1,0.0,0.6666666666666666,0.6666666666666666,7
C=C[C@@](CCC=C(C)C)(O)C,,0,0.4,0.0,0.4,11
OC(=O)C1CC(N(C1(C)C)O)(C)C,,0,0.8730077120822624,0.12699228791773778,1.0,5
CC(=O)Nc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]cc2,,1,0.22631166376151374,0.4403550029051529,0.6666666666666666,57
CCC(Nc1snc2c1cccc2)C,,0,0.7142857142857143,0.0,0.7142857142857143,4
Cc1ccc(c(c1)C)N=Nc1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O,,1,0.3722913943729793,0.6277086056270207,1.0,7
OC(=O)C1OC(Oc2cccc3c2cc2ccc4c5c2c3ccc5ccc4)C(C(C1O)O)O,,0,0.8095238095238095,0.0,0.8095238095238095,2
O=C(c1ccccc1)OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)C,,0,0.7,0.0,0.7,2
N#N=NCC(Cn1cnc2c1ncnc2SC)O,,1,0.0,0.5909090909090909,0.5909090909090909,2
CN(CCNC(=O)c1cccc2c1nc(cn2)c1ccccc1)C,,1,0.0,0.7777777777777778,0.7777777777777778,7
ClCC(=O)c1ccccc1,,0,0.2700118488599356,0.1915266126785259,0.46153846153846156,34
CC(c1cc(Br)c(c(c1)Br)O)(c1cc(Br)c(c(c1)Br)O)C,,0,0.30151813193535937,0.062118231701004244,0.36363636363636365,5
Oc1cccc(c1)Cl,,0,0.75,0.0,0.75,3
COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],,1,0.0,0.5555555555555556,0.5555555555555556,2
Fc1ccccc1,,1,0.13341789574765842,0.311026548696786,0.4444444444444444,39
Clc1ccc(cc1)CNC1CCCC1,,0,0.2630808811099679,0.07025245222336537,0.3333333333333333,47
OC1C=Cc2c(C1O)c([N+](=O)[O-])c1c(c2)c2ccccc2cc1,,1,0.19476055197026676,0.7496838924741778,0.9444444444444444,17
CCC1(C)CO1,,0,0.27511760752688175,0.05821572580645162,0.3333333333333333,12
c1ccc2c(c1)[nH]cn2,,1,0.15813799437950532,0.2704334341919233,0.42857142857142855,44
C[n+]1c2ccccc2cc2c1cccc2,,1,0.0,0.8888888888888888,0.8888888888888888,10
CCCCCCc1ccc(cc1O)O,,0,0.6923076923076923,0.0,0.6923076923076923,2
OC(=O)[C@H](c1ccc(cc1)Oc1nccs1)C,,0,1.0,0.0,1.0,10
CCn1cc(C(=O)O)c(=O)c2c1c(F)c(c1ccc(cc1)O)c(c2)F,,1,0.34801960601655185,0.3603137273167816,0.7083333333333334,22
OCc1cc(ccc1O)C(=O)CN(C(C)(C)C)Cc1ccccc1.Cl,,0,0.5263659231908719,0.423634076809128,0.95,19
CCn1c(N)nc2c1ccc1c2cccn1,,1,0.0,0.7058823529411765,0.7058823529411765,4
O/N=c\1/[nH]c2c(n1C)ccc1c2nc(C)cn1,,1,0.0,0.5263157894736842,0.5263157894736842,2
ONC(=O)c1ccc(c(c1)O)O,,1,0.0,0.5454545454545454,0.5454545454545454,2
COC(=O)c1cc2c([nH]1)c1ncccc1cc2,,1,0.13880504001239166,0.32273342152606993,0.46153846153846156,76
OC(=O)c1ccccc1C(=O)O,,0,0.6666666666666666,0.0,0.6666666666666666,3
O=C(C1=C(C)OCCS1)Nc1ccccc1,,0,0.29411764705882354,0.0,0.29411764705882354,3
CC(=O)Nc1ccc2-c3c(Cc2c1)cccc3,,1,0.34162977458779104,0.504524071566055,0.8461538461538461,16
Cc1cc2ccccc2c(c1)[N+](=O)[O-],,1,0.09554739076905178,0.6901668949452339,0.7857142857142857,16
OC[C@H]1O[C@H](C[C@@H]1O)n1c(O)nc2c1nc(N)[nH]c2=O,,0,0.7727272727272727,0.0,0.7727272727272727,2
[O-][n+]1ncc2c(c1)ccnc2,,0,0.30753291087265355,0.27580042246067976,0.5833333333333334,26
Nc1ccccc1SCCSc1ccccc1N,,1,0.16373760585652422,0.4362623941434757,0.6,83
OC1C(O)C(O)COC1(O)CN(c1ccc(cc1)C)N=O,,0,0.32033898305084746,0.2796610169491525,0.6,2
Nc1ncnc2c1cnn2CC(CN=N#N)O,,1,0.07037760318606574,0.40788326637915173,0.4782608695652174,23
Cc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,,1,0.13466800329709977,0.8653319967029003,1.0,57
Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,,1,0.10630961115187088,0.19369038884812909,0.3,3
N#CCc1ccccc1,,0,0.3661901304146043,0.18936542514095125,0.5555555555555556,29
CCCCCCC(c1cc(cc(c1OC(=O)C=CC)[N+](=O)[O-])[N+](=O)[O-])C,,1,0.14107476631629987,0.3172585670170334,0.4583333333333333,19
OC1C(O)C=Cc2c1ccc1c2cc2c(n1)ccc1c2cccc1,,1,0.09318879305850332,0.6068112069414966,0.7,22
[N-]=[N+]=CC(=O)NCC(=O)N,,1,0.0,0.6153846153846154,0.6153846153846154,2
S(Cc1ccccc1)Cc1ccccc1,,0,0.30003769317753487,0.14440675126690955,0.4444444444444444,50
O=Nc1ccc(cc1)c1ccccc1,,1,0.0,0.875,0.875,5
CC(COC(=O)c1ccccc1C(=O)OCC(C)C)C,,0,0.6153846153846154,0.0,0.6153846153846154,2
Cc1cnc2c(n1)c1ncn(c1cc2)C,,1,0.0,0.5882352941176471,0.5882352941176471,3
BrCc1c2ccccc2cc2c1cccc2,,1,0.0,0.8888888888888888,0.8888888888888888,7
c1ccc2c(c1)Sc1c(O2)cccc1,,1,0.17058359621451108,0.20441640378548895,0.375,21
NCC(=O)NCc1nc(nn1c1ccc(cc1C(=O)c1ccccc1Cl)Cl)C(=O)N(C)C,,0,0.380184331797235,0.11981566820276497,0.5,3
BrCc1ccc(cc1)CBr,,1,0.3333333333333333,0.46666666666666673,0.8,2
Nc1ccc(cc1)NC(=O)c1ccc(cc1)C(=O)O,,0,0.27066018216003257,0.26780135630150587,0.5384615384615384,70
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,,1,0.07462341562044973,0.20662658437955028,0.28125,24
ClCCN(c1ccc2c(c1)ccc1c2cc(o1)[N+](=O)[O-])CCCl,,1,0.04908134170453685,0.6509186582954631,0.7,123
CCCCCCCCCCCCCCCC(=O)OCC(C1OC(=C(C1=O)O)O)O,,0,0.43142036923720956,0.0447701069532666,0.47619047619047616,42
O=C1C(=O)C2(C(C1CC2)(C)C)C,,,,,1.0,1
CC(Sc1cc(ccc1N)Cc1ccc(c(c1)SC(C)C)N)C,,1,0.18277530444497306,0.38865326698359837,0.5714285714285714,26
OCCC[C@@]1(O)CC[C@@H]2[C@@]1(C)C[C@@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21,,0,0.5945945945945946,0.0,0.5945945945945946,3
[O-][N+](=O)c1cc2c(C(C(=O)OCC)C#N)snc2cc1,,1,0.0,0.6666666666666666,0.6666666666666666,2
N[C@H](C(=O)O)CS/C=C/Cl,,1,0.4536352658778635,0.5463647341221366,1.0,33
CC1(CO1)C(=O)N,,1,0.1250409299279633,0.2916257367387034,0.4166666666666667,5
S=C(NC1CCCCC1)NC1CCCCC1,,1,0.11764705882352941,0.1323529411764706,0.25,2
O=S1(=O)CCCC1,,,,,0.36363636363636365,1
Oc1ncc(c(c1)C(F)(F)F)C(=O)O,,0,0.5,0.0,0.5,5
O=C(OC(C)(C)C)CN=N#N,,1,0.07125116423470972,0.3573202643367188,0.42857142857142855,5
[O-][N+](=O)c1cc(ccc1Cl)NS(=O)(=O)c1cccc2c1nccc2,,0,0.6956521739130435,0.0,0.6956521739130435,8
SC[C@H]([C@@H]1CC[C@H]([C@@H](C1)S)C)C,,,,,0.3,1
N#CC(c1ccc(cc1)Cl)(Cn1cncn1)CC(=O)O,,0,0.5909090909090909,0.0,0.5909090909090909,2
Clc1cccc2c1cccn2,,1,0.0,0.5833333333333334,0.5833333333333334,2
Nc1ccc2c(c1N=Nc1ccc(cc1S(=O)(=O)O)[N+](=O)[O-])c(O)cc(c2)S(=O)(=O)O,,1,0.2921840759678597,0.7078159240321403,1.0,5
Brc1cc(Br)c(c2c1C(=O)c1ccccc1C2=O)N,,1,0.09081241545340907,0.37585425121325755,0.4666666666666667,64
N#Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,,1,0.0,0.7777777777777778,0.7777777777777778,8
CC(COS(=O)(=O)c1ccccc1)C,,0,0.3666666666666667,0.3,0.6666666666666666,2
NCC1(C)CC(N)CC(C1)(C)C,,,,,1.0,1
OC(=O)/C=C\C(=O)O.COc1ccc(cc1)CN(c1ccccn1)CCN(C)C,,0,0.8571428571428571,0.0,0.8571428571428571,4
CCOC(=O)c1cccc2c1nccc2,,0,0.6666666666666666,0.0,0.6666666666666666,3
CC(=O)Nc1ccc2-c3c(-c4c2c1ccc4)cc(cc3)O,,1,0.10429037313116768,0.8957096268688324,1.0,8
CC1=CC[C@H](CC1)C(=C)C,,0,1.0,0.0,1.0,21
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,,1,0.03959816854331519,0.9604018314566848,1.0,19
C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@@H](OC1=O)CC3,,1,0.0,1.0,1.0,3
c1ccc(cc1)OP(Oc1ccccc1)Oc1ccccc1,,0,0.3070018914746227,0.06799810852537728,0.375,20
C#CC(c1ccccc1)(c1ccccc1)OC(=O)NC1CCCCC1,,1,0.0,0.8125,0.8125,2
[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1[N+](=O)[O-])/sn2C(=O)c1ccccc1[N+](=O)[O-],,1,0.0,0.7916666666666666,0.7916666666666666,5
CNc1ccc(cc1)N=Nc1ccc(cc1)N(C(=O)C)C,,1,0.3837471783295711,0.6162528216704288,1.0,5
O=C1C=CC(=O)C(=C1)Cl,,0,0.26468537822837,0.16388605034305856,0.42857142857142855,10
Nc1ccc(c(c1)N)N=Nc1ccccc1,,1,0.0,0.9090909090909091,0.9090909090909091,8
OCC1OC(C(C1O)O)n1cnc2c1nc(N)nc2NO,,0,0.39504966448686396,0.2867685173313178,0.6818181818181818,48
CCOC(=O)OC(c1ccnc2c1cc(OC)cc2)C1CC2CCN1CC2C=C,,0,1.0,0.0,1.0,5
Cc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O,,1,0.0,0.7857142857142857,0.7857142857142857,10
C/C=C/c1cccc(c1OC)OC,,0,0.5714285714285714,0.0,0.5714285714285714,4
ClC(=O)c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.8333333333333334,0.8333333333333334,3
CC(=O)OC1Cc2c3c1cc1cccc4c1c3c(cc2)cc4,,1,0.0,1.0,1.0,2
Oc1ncnc2c1cccc2,,1,0.14793443278787446,0.2806369957835541,0.42857142857142855,104
OCCc1ccccc1[N+](=O)[O-],,1,0.2977667493796526,0.31761786600496283,0.6153846153846154,4
O=C1C=Cc2c3c1ccc1c3c(cc2)C=CC1=O,,1,0.0,1.0,1.0,2
OCCOc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)c1ccc(c(c1)OCCO)OCCO,,0,0.5947625568597674,0.28759038431670314,0.8823529411764706,5
[N-]=[N+]=Nc1ccc(c(c1)[N+](=O)[O-])F,,1,0.08805071948535326,0.5369492805146467,0.625,23
ClCCc1cn(C2CC(C(O2)CO)O)c(=O)nc1N,,0,0.5103969754253308,0.14177693761814744,0.6521739130434783,5
O1CC1Cc1ccccc1,,1,0.0,1.0,1.0,11
OC1C2OC2c2c(C1O)ccc1c2nccc1,,1,0.2847660139395951,0.7152339860604049,1.0,7
O=C(c1ccccc1)Nc1snc2c1cccc2,,0,0.2424889186666451,0.20195552577779935,0.4444444444444444,56
c1ccc(cc1)c1ccccc1OC[C@H]1CO1,,1,0.0,1.0,1.0,7
CC(=O)NO,,1,0.12802409099232911,0.15769019472195658,0.2857142857142857,7
COC(=O)c1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-],,1,0.0,0.7307692307692307,0.7307692307692307,11
CCCC(=O)Nc1snc2c1cccc2,,0,0.6075929827110272,0.07990701728897284,0.6875,8
OCCN(N=O)CCO,,1,0.0,0.7500000000000001,0.75,2
Nc1ccc(cc1)Cl,,1,0.19873471622361458,0.6584081409192425,0.8571428571428571,9
COP(=O)(NC(=O)C)SC,,,,,1.0,1
CC(=O)OCc1ccccc1N=Nc1ccc(cc1)N(C)C,,1,0.20606060606060606,0.7939393939393938,1.0,8
ClC(=O)c1ccccc1Cl,,1,0.1551974995958398,0.5720752276768875,0.7272727272727273,4
[O-][N+](=O)c1cccc2c1ncc1c2c2ccccc2nc1,,1,0.17010822054080124,0.5173917794591988,0.6875,4
Fc1cc2c(cc1N1CCNCC1)n(cc(c2=O)C(=O)O)C1CC1,,1,0.3383771968481729,0.4116228031518271,0.75,6
Cc1ccc(c(c1)S(=O)(=O)O)/N=N/c1c(O)c(cc2c1cccc2)C(=O)O.[Na+].[Na+],,0,0.9565217391304347,0.0,0.9565217391304348,3
CN(C#N)C,,,,,0.125,0
c1ccc2c(c1)c1ccccc1cc2,,1,0.20043103448275865,0.7995689655172414,1.0,31
[O-]P(=O)=O.[Na+].[Na+],,,,,0.16666666666666666,0
Cc1cc(O)c2c(c1O)C(=O)c1c(C2=O)c(O)ccc1O,,1,0.0,0.6923076923076923,0.6923076923076923,4
[O-][N+](=O)c1ccc2-c3c([C@H](c2c1)O)cccc3,,1,0.06974235442860745,0.5969243122380591,0.6666666666666666,9
N#CCCNCCC#N,,0,0.42857142857142855,0.0,0.42857142857142855,6
OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCC(=O)C2)C,,0,0.64,0.0,0.64,3
Cc1cc(ccc1/N=N/c1ccccc1)N(C)C,,1,0.3611043640191078,0.6388956359808923,1.0,12
O1CCOC2CCCCC2OCCOCCOCCOC2C(OCC1)CCCC2,,0,1.0,0.0,1.0,5
O=Cc1c(Cl)cccc1Cl,,0,0.5123058961283502,0.15436077053831646,0.6666666666666666,58
C=CCC[C@H]1CO1,,1,0.0,1.0,1.0,2
CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,,0,0.197307172684322,0.08840711302996368,0.2857142857142857,9
ClCCN(P1(=O)OCC(=O)CO1)CCCl,,,,,0.2,0
ClC(C(=O)Nc1snc2c1cc(C)cc2)Cl,,1,0.3288888888888889,0.3377777777777778,0.6666666666666666,4
SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,,1,0.25594098594946774,0.7440590140505323,1.0,11
OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O,,1,0.0,0.6875,0.6875,7
ClCCN(c1ccc(cc1)C[C@@H](C(=O)O)N)CCCl,,1,0.0,1.0,1.0,2
O=C1CCCCC1,,0,0.4031007751937984,0.041343669250646,0.4444444444444444,9
Cc1ccc(cc1)S(=O)(=O)OCc1ccccc1,,0,0.5387205387205386,0.3703703703703703,0.9090909090909091,2
CCOC(=O)NNc1nncc2c1cccc2,,1,0.43567980425869596,0.5018201957413042,0.9375,14
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,,0,0.6428571428571428,0.0,0.6428571428571429,3
NC(=N)NC(=O)c1nc(Cl)c(nc1N)N.Cl,,,,,0.9285714285714286,1
C[C@@]1(CO1)C=C,,0,0.5967213114754099,0.4032786885245902,1.0,4
c1ccc2c(-c3cc4C5OC5c5c(-c4cc3C3C2O3)cccc5)c1,,1,0.0,0.875,0.875,20
Nc1ccc(cc1Cl)NOS(=O)(=O)O,,1,0.19854861345187091,0.33086315125401144,0.5294117647058824,21
Nc1ccc2c(c1)[s+]c1c(n2)ccc(c1)N,,1,0.0,0.9,0.9,3
C1CCCO1,,0,0.36189508962575534,0.23810491037424467,0.6,23
O[C@@H]1CC[C@]2([C@H](C1)CC(=O)[C@H]1[C@H]2CC[C@@]2([C@@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C,,0,0.5536218191763111,0.12819636264187062,0.6818181818181818,10
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])C,,1,0.15571088637715647,0.5942891136228436,0.75,19
O=C(c1ccc(cc1)C(C)(C)C)ON(C(=O)c1ccccc1)OCc1ccccc1,,1,0.0,0.8235294117647058,0.8235294117647058,8
CC(=O)NNc1ccccc1,,1,0.10111358734615766,0.48221974598717565,0.5833333333333334,9
CCN(C(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)N(CC)CC)N)CC,,1,0.18076686789667382,0.2567331321033262,0.4375,21
C=C[Si](Cl)(Cl)C,,,,,0.1,0
Cl[C@]12C(Cl)(Cl)[C@@]3([C@@]4([C@@]1(Cl)[C@@]1([C@@]2(Cl)[C@]3([C@]4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,,0,1.0,0.0,1.0,2
CC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CC=C3C(C1CC2)(C)CCC(C3)O)C,,0,1.0,0.0,1.0,6
OCCc1c[nH]c2c1cccc2CC,,0,0.2981979267553021,0.20180207324469787,0.5,46
O=C([C@]1(C)OC1)NCc1ccccc1,,1,0.29047763160317464,0.7095223683968254,1.0,29
Nc1ccc(cc1)Br,,1,0.1560565647028147,0.3439434352971853,0.5,173
[O-][N+](=O)c1cc2c(cc1N)[nH]c1c2cccc1,,1,0.0,1.0,1.0,10
Nc1cc2c(c3c1cccc3)ccc1c2cccc1,,1,0.04523301858056655,0.9547669814194335,1.0,21
NCCC[C@H](Nc1cc(OC)cc2c1nccc2)C,,1,0.0,0.8636363636363638,0.8636363636363636,2
Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(=O)O)(F)F,,0,0.5819153578839305,0.018084642116069492,0.6,28
OCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,,1,0.1263560944479898,0.5611439055520102,0.6875,5
COc1ccc(c(c1)/N=N/c1c(O)ccc2c1cccc2)OC,,1,0.0,1.0,1.0,7
CSCC[C@@H](C(=O)OCC)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)F)N)Cc1cccc(c1)N(CCCl)CCCl,,1,0.4316586356359511,0.5380383340610186,0.9696969696969697,9
C/C=C\1/C[C@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@@+]3([C@H]2[C@H](OC1=O)CC3)[O-].O.O,,0,0.5004474263974515,0.4625155365655114,0.9629629629629629,10
Nc1ccc2c(c1)nc(c(n2)C)C,,1,0.0,0.6,0.6,4
CSCNc1ccccc1,,1,0.2272124825719235,0.2727875174280765,0.5,23
[O-][n+]1cccc2c1cccc2,,1,0.1692673746208963,0.3691941638406422,0.5384615384615384,108
CNC(=O)Oc1cccc(c1)N=CN(C)C.Cl,,0,0.2946206615393002,0.2053793384606998,0.5,15
[O-][N+](=O)c1[nH]cnc1c1ccccc1,,1,0.2580645161290323,0.7419354838709677,1.0,3
Clc1[nH]c(=O)c(cc1Cl)Cl,,0,0.2630601566564448,0.049439843343555216,0.3125,7
CCO[C@H]1[C@@H](OC)[C@H](OC2C[C@@H]3[C@@H](C2)[C@@H]2C=C4C([C@@H]2CC3)CC(=O)O[C@@H](CC)CCC[C@@H]([C@H](C4=O)C)O[C@H]2CC[C@@H]([C@H](O2)C)N(C)C)O[C@H]([C@@H]1OC)C,,0,0.8666666666666667,0.0,0.8666666666666667,3
OCCN(c1ccc(cc1)C)CCO,,1,0.3681643669787527,0.38183563302124734,0.75,101
CC(=O)Nc1ccccc1,,1,0.31306332002281806,0.4647144577549598,0.7777777777777778,14
CN1CCN(CC1)C1=Nc2ccccc2Oc2c1cc(Cl)cc2.OC(=O)CCC(=O)O,,0,0.8636363636363636,0.0,0.8636363636363636,4
ONc1cc[n+](c2c1cccc2)[O-],,1,0.11401359030375684,0.2748752985851321,0.3888888888888889,17
OC[C@H]1O[C@H](C(=O)[C@@H]1O)n1cnc2=C(NCN=c12)N,,,,,0.16,0
CN1CCC(=CC1)c1ccccc1,,0,0.23529411764705882,0.0,0.23529411764705882,3
O=C(C(C)(C)C)C1C(=O)c2c(C1=O)cccc2,,0,0.25430177021167366,0.053390537480634014,0.3076923076923077,5
CC/C=C/C=C/C=C/C=C/C=C/SCC(CO)O,,1,0.07485790164797906,0.3695865427964653,0.4444444444444444,17
O=C(OC(C)(C)C)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2,,1,0.0,0.7222222222222222,0.7222222222222222,5
OC(CN=[N+]=[N-])CN=[N+]=[N-],,1,0.0,0.5555555555555556,0.5555555555555556,8
O=C(C(Cc1c[nH]cn1)NC(=O)C(CS(=O)(=O)C(C)(C)C)Cc1ccccc1)NC(C(C(C1CC1)O)O)CC1CCCCC1,,0,1.0,0.0,1.0,5
ClCCNCCCNc1c2ccccc2nc2c1ccc1c2nccc1.Cl.Cl,,1,0.0,0.9523809523809523,0.9523809523809523,8
Clc1ccc2c(c1)nc([nH]2)C,,0,0.35727401954518473,0.14272598045481524,0.5,52
[O-][N+](=O)c1ccc(c(c1)Cl)Cl,,1,0.13211142826512945,0.595161299007598,0.7272727272727273,12
c1ccc2c(c1)cc1c3c2[C@@H]2O[C@@H]2c2c3c(cc1)ccc2,,1,0.0472622400265531,0.7709195781552651,0.8181818181818182,28
c1cc2ccc3c4c2c(c1)cnc4ccc3,,1,0.19473697438861942,0.5325357528841079,0.7272727272727273,7
COc1c2ccccc2nc2c1cco2,,1,0.21336102137115306,0.49252133157002337,0.7058823529411765,10
O=C(Nc1ccc(c(c1)Cl)Cl)CCC(=O)O,,0,0.7857142857142857,0.0,0.7857142857142857,4
Oc1cc(cc2c1C(=O)c1c(C2=O)cccc1O)C(=O)O,,1,0.20965346534653467,0.4778465346534654,0.6875,7
N[C@H](C(=O)O)CS/C(=C/Cl)/Cl,,1,0.0,0.6153846153846154,0.6153846153846154,3
COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)c1n(C)nc(c1C(=O)OC)Cl,,0,0.5,0.0,0.5,18
O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1,,1,0.14161851881247128,0.24727037007641767,0.3888888888888889,24
OCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)NC,,1,0.10162985671747295,0.3983701432825271,0.5,71
O=NN(C(=O)N)CCC[C@H](C(=O)O)N,,1,0.18029310199857115,0.3530402313347622,0.5333333333333333,29
C(C1OC1)Cc1ccccc1,,1,0.0,0.8,0.8,7
CNC=O,,,,,0.14285714285714285,0
CC(C(=O)NC(=O)O)OC(=O)Nc1ccccc1,,1,0.060421532118876624,0.1795784678811234,0.24,12
COc1c2C(=O)c3ccccc3C(=O)c2cc(c1CO)O,,0,0.49308968058968067,0.31941031941031944,0.8125,2
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,,0,0.5862068965517241,0.0,0.5862068965517241,3
OC(=O)CCCc1c[nH]c2c1cccc2,,0,0.6666666666666666,0.0,0.6666666666666666,2
Clc1cc(N)c(c(c1)C(=O)O)Cl,,0,0.2918723560419669,0.12479431062469981,0.4166666666666667,37
ClCC1(C(Cl)Cl)C2CC(C1(CC2(Cl)Cl)C(Cl)Cl)(Cl)Cl,,0,0.4019156611518846,0.16058433884811543,0.5625,5
CC(CC(=O)OC1CC2(COC(=O)C)C(C=C1C)OC1C3(C2(C)C(OC(=O)C)C1O)CO3)C,,0,0.6666666666666666,0.0,0.6666666666666666,3
O=NN(C(=O)c1c(NC)ncn1C)C,,1,0.10495163213922876,0.47399573628182384,0.5789473684210527,4
Fc1cccc2c1nccc2,,1,0.0,0.6666666666666665,0.6666666666666666,5
ClC(=C(SSc1ccccc1[N+](=O)[O-])Cl)Cl,,1,0.0,0.631578947368421,0.631578947368421,3
OC1C(O)C2OC2c2c1ccc1c2cc2c(n1)ccc1c2cccc1,,1,0.21096137092931858,0.7890386290706813,1.0,37
ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)c1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CC,,0,0.9,0.0,0.9,4
Cc1cc(O)nc(n1)S,,0,0.5384615384615384,0.0,0.5384615384615384,2
O=C(NS(=O)(=O)c1ccc(cc1)C)Nc1ncc(s1)[N+](=O)[O-],,1,0.13157200585726525,0.30321060283838686,0.43478260869565216,18
Cc1ccc2c(c1)c1ccc3c(c1cc2)ccc1c3cccc1C,,1,0.14540625815966862,0.7545937418403313,0.9,52
Nc1ccc2-c3c(Cc2c1C(C)(C)C)cccc3,,1,0.0,0.6428571428571429,0.6428571428571429,5
C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,,0,0.6666666666666666,0.0,0.6666666666666666,2
CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,,0,0.9758709570909336,0.024129042909066457,1.0,45
CCc1ccnc2c1cccc2,,1,0.29629629629629634,0.31908831908831914,0.6153846153846154,2
Nc1ccc(cc1)c1ccccc1C,,1,0.15210585634936954,0.5478941436506305,0.7,25
OCCCN(N=O)CC,,1,0.0,0.7272727272727273,0.7272727272727273,4
O=C1NC(=O)C(=C(Cl)Cl)C1,,1,0.0,0.46153846153846156,0.46153846153846156,2
N#Cc1cc(Br)c(c(c1)Br)O,,0,0.3,0.0,0.3,11
C[C@H]1OC(=O)c2c(C1)ccc(c2O)C(=O)N[C@H](C(=O)O)Cc1ccccc1,,0,1.0,0.0,1.0,2
N#Cc1ccc(cc1)C1(C)OC1,,1,0.0,1.0,1.0,3
COCC(=O)O,,0,0.2975663716814159,0.07743362831858408,0.375,4
N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=C(/C(F)(F)F)\Cl,,0,0.5881504980463778,0.0918495019536224,0.68,8
ClCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CCl)O)(C)C)O,,0,0.3176470588235294,0.2823529411764706,0.6,2
ONc1oc(c(c1c1ccccc1)c1ccccc1)C(=O)OC,,0,0.631578947368421,0.0,0.631578947368421,2
O=CC1=CCC(CC1)C(=C)C,,0,0.9321056907423886,0.06789430925761152,1.0,8
COc1ccc(cc1)CN(N=O)C,,1,0.23152092207466798,0.614632924079178,0.8461538461538461,3
CCCCCOC(=O)C=C,,0,1.0,0.0,1.0,8
CC1=NNC(=O)N(C1)N=Cc1cccnc1,,0,0.2631578947368421,0.0,0.2631578947368421,6
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,,0,0.4194971975611018,0.2120817498073192,0.631578947368421,3
O=C(c1ccccc1)OCc1cccc(c1)[N+](=O)[O-],,0,0.6100942023435704,0.3232391309897628,0.9333333333333333,4
CCCCCCCCCCCCCCCCCC(=O)OCC1=CC=C2C1=C[C@@H](CC=C2C)C(=C)C,,0,0.30675626113673593,0.016773150627969982,0.3235294117647059,20
CCOc1cc(C=O)ccc1O,,0,0.47478721160071513,0.16806993125642777,0.6428571428571429,50
BrCc1cccc(c1)CBr,,1,0.3389830508474576,0.4943502824858758,0.8333333333333334,2
Cc1cn2c(s1)nc(c2[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.65,0.65,2
O=C1C(=CC(=O)c2c1cccc2)Nc1ccccc1,,0,0.21665078709297672,0.21192064147845183,0.42857142857142855,38
O=C(c1cccc(c1)[N+](=O)[O-])/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1cccc(c1)[N+](=O)[O-],,1,0.0,0.9545454545454546,0.9545454545454546,5
O=C1Nc2c(C1=O)cc(cc2)[N+](=O)[O-],,1,0.057784873373984746,0.3422151266260152,0.4,313
O=C1C(O)CC(N1C)c1cccnc1,,0,0.5882352941176471,0.0,0.5882352941176471,2
Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,,0,0.518550094881879,0.17375759742581337,0.6923076923076923,4
OC/C=C/C1(O)CCC2C1(C)CC(c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CCC21,,0,1.0,0.0,1.0,3
COc1c(C(=O)O)c(O)nc2c1cccc2,,1,0.13184407293123124,0.2570448159576577,0.3888888888888889,51
O=CCC(C)C,,0,0.31055858995409313,0.05307777368227055,0.36363636363636365,7
[O-][N+](=O)c1ccc2c3c1CCc3ccc2,,1,0.10603225519023432,0.5606344114764323,0.6666666666666666,6
C1CCNC(=O)N1N=O,,1,0.0,0.5454545454545454,0.5454545454545454,21
Cc1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)C)c1ccc(cc1C)C,,1,0.23353669672755634,0.4997966366057769,0.7333333333333333,104
CCCCN([N+](=O)[O-])CCO[N+](=O)[O-],,1,0.0,0.625,0.625,2
COc1cc2O[C@H]3[C@H](c2c2c1c1CCOC(=O)c1c(=O)o2)CCO3,,1,0.3584529505582137,0.6415470494417862,1.0,4
CC(COC(=O)C(=C)C)O,,0,0.2744868035190616,0.2709677419354839,0.5454545454545454,2
CC(=O)NNC(=O)c1ccccn1,,0,0.23368894875807109,0.07881105124192894,0.3125,7
OCc1c2ccccc2c(c2c1cccc2)C,,1,0.0,0.7272727272727273,0.7272727272727273,5
OC(=O)C(Cl)(Cl)Cl,,,,,0.8,1
Clc1ccc(cc1)C(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1ccc(cc1)Cl,,1,0.0,0.92,0.92,5
O=C1c2cc(ccc2C(=O)c2c1cccc2[N+](=O)[O-])S(=O)(=O)O,,1,0.21929824561403505,0.5701754385964912,0.7894736842105263,3
O=Nc1ccc2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-],,1,0.06095457619522112,0.9390454238047788,1.0,15
CCCCCC(=O)OCC=C,,0,0.945808338562533,0.05419166143746705,1.0,115
[O-][N+](=O)c1cc2c(N)snc2cc1,,1,0.08538821803407355,0.47711178196592646,0.5625,434
COc1nsc2c1cccc2OCC1CO1,,1,0.0,1.0,1.0,9
C[C@H](c1ccccc1)O,,0,0.35221316725236124,0.20334238830319432,0.5555555555555556,58
CCC1=C(O)C(=O)c2c(C1=O)c(O)c(c(c2O)O)O,,0,0.5,0.0,0.5,2
COS(=O)(=O)F,,,,,0.125,0
O=NN(CCN(C)C)C,,1,0.047147345052499234,0.45285265494750077,0.5,16
NC(=N)N/N=C/1\C=C/C(=N\NC(=S)N)/C=C1,,,,,0.22727272727272727,1
O=C1CN=C(c2c(N1)ccc(c2)[N+](=O)[O-])c1ccccc1,,0,0.2744868035190616,0.2709677419354839,0.5454545454545454,2
Oc1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1,,1,0.024597483731673406,0.7754025162683267,0.8,31
ClCCN(C(=O)N[C@@H]1CC[C@H](CC1)C)N=O,,1,0.0453590203575046,0.9546409796424954,1.0,14
ClCCSCCCl,,1,0.0,0.4444444444444444,0.4444444444444444,8
ClCCCC(=O)N(c1snc2c1cccc2)CC,,1,0.3059348851656992,0.4309072200974587,0.7368421052631579,5
Nc1ccc2c(c1C(C)(C)C)cccc2,,1,0.09699752303482408,0.3696691436318426,0.4666666666666667,404
Cc1cc(N)cc(c1)N,,1,0.31250000000000006,0.4017857142857143,0.7142857142857143,2
CC(CCCCCOC(=O)Cc1cc(Cl)c(cc1Cl)Cl)C,,0,0.7368421052631579,0.0,0.7368421052631579,21
CCCC[C@H](CN)CC,,0,0.523315548279184,0.03224000727637149,0.5555555555555556,115
OCCNc1ccc(c(c1)O)C,,1,0.20070188147895146,0.29929811852104854,0.5,33
C[C@H](COC(C)(C)C)O,,0,0.3213201820940819,0.17867981790591805,0.5,11
OC1C=Cc2c(C1O)cc(c1c2cc2ccccc2c1)C,,1,0.059414752387789295,0.7300589318227368,0.7894736842105263,28
OC(=O)CCCCC1SCC2C1NC(=O)N2,,0,0.3397869176786473,0.017355939464209796,0.35714285714285715,21
NC(=N)c1ccc(cc1)OCCCCCOc1ccc(cc1)C(=N)N,,0,0.446398598483811,0.17860140151618895,0.625,14
[O-][N+](=O)c1cccc2c1cccc2[N+](=O)[O-],,1,0.04590975315227357,0.8429791357366153,0.8888888888888888,82
BrC/C=C\CBr,,,,,0.4,1
N[C@@H]1CC[C@H](CC1)N,,0,0.6,0.0,0.6,2
[O-][N+](=O)c1cc(N=[N+](c2cc(cc(c2C)[N+](=O)[O-])[N+](=O)[O-])[O-])c(c(c1)[N+](=O)[O-])C,,0,0.5039469529523208,0.273830824825457,0.7777777777777778,6
O=NN1CCC[C@@H](C1)Cl,,1,0.007820788605742287,0.5477347669498133,0.5555555555555556,59
O=C/C(=C(/C(=O)O)\Cl)/Cl,,1,0.04084318176126545,0.3227931818750982,0.36363636363636365,16
COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)O)O)C(=O)c1c(C3=O)cccc1O,,1,0.0,1.0,1.0,8
CCCCOc1ccc(cc1)/C=N/c1ccc(cc1)CC,,1,0.0,0.5714285714285714,0.5714285714285714,2
CCCCCCCCCCCCCCCCCCN,,0,0.84,0.15999999999999998,1.0,5
CCOc1ccccc1OC[C@@H]1CNCCO1.Cl,,1,0.44765331258462543,0.4809181159868032,0.9285714285714286,34
O=c1c2cc3ccccc3c3c2c2c1cccc2cc3,,1,0.058063130770882536,0.7419368692291175,0.8,26
S=C=S,,,,,0.0,0
CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,,,,,0.4444444444444444,1
OC1C(OCC(C1O)O)Nc1ccc(cc1)[N+](=O)[O-],,1,0.1896964856230032,0.39853880849464396,0.5882352941176471,3
C[C@@H]1CCc2c1cc(C)c1c2ccc2c1cccc2,,1,0.33333333333333337,0.3541666666666667,0.6875,2
O=NN1CSCC1,,1,0.14414414414414414,0.30030030030030036,0.4444444444444444,6
COc1ccccc1c1ccccc1,,1,0.14977969024676605,0.3502203097532339,0.5,425
CC(CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C)C,,0,1.0,0.0,1.0,9
CC[P@](=S)(Sc1ccccc1)OCC,,,,,0.2,0
Nc1ccc(cc1)Oc1ccccc1,,1,0.2022545693334793,0.6727454306665208,0.875,7
c1cc2ccc3c4c2c(c1)ccc4cc1c3occ1,,1,0.09753566100774111,0.4738929104208303,0.5714285714285714,290
CC1CN(N=O)CC(N1C(=O)c1ccccc1)C,,1,0.10694373200462949,0.1787705537096562,0.2857142857142857,9
c1cnc2c(c1)C=C[C@H]1[C@@H]2O1,,0,0.5333333333333333,0.0,0.5333333333333333,2
CCCCOC(=O)CCCCCCCCC(=O)OCCCC,,0,0.9386492883915025,0.06135071160849748,1.0,15
O=CC1C(=CCC2C1(C)CCC1C2(C)CCCC1(C)C)C=O,,0,0.7235552763507577,0.09997413541394821,0.8235294117647058,14
O[C@@H]1C=Cc2c([C@H]1O)cc(c1c2cc2ccccc2c1)C,,1,0.059414752387789295,0.7300589318227368,0.7894736842105263,28
NC1CCCCC1,,0,0.8000000000000002,0.0,0.8,2
[O-][N+](=O)c1cccc(c1O)N,,1,0.3019237495627842,0.4980762504372158,0.8,6
CON=C(c1ccccc1COc1cc(C)ccc1C)C(=O)NC,,0,0.5909090909090909,0.0,0.5909090909090909,3
OC(C(=O)O)Cn1cncn1,,0,0.38461538461538464,0.0,0.38461538461538464,27
CCN=[N+](CC)[O-],,0,1.0,0.0,1.0,3
Cc1cc2ccccc2c2c1cc1ccccc1c2,,1,0.12472518014825881,0.8752748198517412,1.0,61
COc1cc(ccc1/N=N/c1c(O)c2ccc(cc2cc1S(=O)(=O)O)N)c1ccc(c(c1)OC)/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)O,,1,0.24850900748462862,0.7514909925153715,1.0,9
CCNC(=O)C(OC(=O)Nc1ccccc1)C,,1,0.05586708065315505,0.18413291934684492,0.24,13
Cc1nc(nc(n1)O)NC(=O)NS(=O)(=O)c1ccsc1C(=O)O,,0,0.7916666666666666,0.0,0.7916666666666666,2
O=c1ccc(c[nH]1)C(F)(F)F,,0,0.3958245099484314,0.06571395159003021,0.46153846153846156,12
COc1cc(O)c2c(c1)C1=CC(O)C(CC1(OC2=O)C)O,,1,0.05626674605537362,0.18511256428945397,0.2413793103448276,4
CCC(COC(=O)c1ccccc1C(=O)O)CCC(O)C,,0,0.7368421052631579,0.0,0.7368421052631579,4
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)C=CCC2,,1,0.0,1.0,1.0,8
CC(=O)Nc1ccc2-c3c(Cc2c1O)cccc3,,1,0.3044652562196193,0.3622014104470473,0.6666666666666666,7
C[C@H](C(=O)NCC(=O)O)S,,1,0.12700128821652829,0.2301415689263289,0.35714285714285715,9
CC(=O)Nc1snc2c1cccc2,,0,0.44080145719489977,0.2258652094717668,0.6666666666666666,6
NC(C(=O)O)COC(=O)/C=N#N,,0,0.35918367346938773,0.21224489795918366,0.5714285714285714,5
O=C1C=C(N2CC2)C(=O)c2c1[nH]c(C)c1-c2nc2c1cccc2,,1,0.0,0.7916666666666666,0.7916666666666666,7
NC(=O)Nc1nc2c([nH]1)cccc2,,0,0.18623215433085932,0.17091070281199786,0.35714285714285715,24
COc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,,0,0.4200465293196635,0.03449892522579104,0.45454545454545453,15
NC(=O)c1cnccn1,,0,0.25,0.0,0.25,2
C=C[C@@H]1C[C@@H]2C[C@H]1C=C2,,0,1.0,0.0,1.0,3
Oc1cccc2c1c1ccc3c(c1cc2)cccc3,,1,0.3216518170822845,0.5672370718066043,0.8888888888888888,23
[O-][N+](=O)c1c(C)c([N+](=O)[O-])c(c(c1C(C)(C)C)[N+](=O)[O-])C,,0,0.7272727272727273,0.0,0.7272727272727273,2
OC(=O)O.[K+].[K+],,0,0.6666666666666666,0.0,0.6666666666666666,5
NC(=S)c1c(Cl)cccc1Cl,,0,0.3100790942901423,0.05355726934622138,0.36363636363636365,36
ClC[C@@H](CBr)Cl,,1,0.0,0.42857142857142855,0.42857142857142855,5
CC[C@H](N)C,,0,0.375,0.0,0.375,13
Oc1ccc(cc1)[N+](=O)[O-],,1,0.2024628684013264,0.5975371315986736,0.8,15
Clc1ccnc2c1cccc2,,1,0.19187859061246232,0.35357595484208304,0.5454545454545454,196
ON1C(C)(C)CCCC1(C)C,,0,0.33173230867755354,0.1127121357668908,0.4444444444444444,5
Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1cccc2)c1cc(Br)c(c(c1)Br)O,,0,0.40638970018477677,0.33045240507838103,0.7368421052631579,5
OCC(=O)CO,,,,,0.16666666666666666,0
Cl[C@@H]1CN(C[C@H]1Cl)N=O,,1,0.0,0.4444444444444444,0.4444444444444444,47
O=c1n(C[C@@H]2OC2)c(=O)n(c(=O)n1C[C@@H]1OC1)C[C@@H]1OC1,,1,0.07397260273972603,0.22602739726027396,0.3,5
N#Cc1ccc(cc1)/C=C/c1ccc(cc1)N,,1,0.0,0.8333333333333333,0.8333333333333334,4
Nc1ccc2c(c1)ccc1c2ccc2c1cccc2,,1,0.13056435728354884,0.8694356427164511,1.0,21
NC(=O)C(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,,0,0.5769230769230769,0.0,0.5769230769230769,2
CCCCC,,0,1.0,0.0,1.0,5
N[C@@H](C(=O)O)CS,,0,0.22704838529879742,0.21739605914564702,0.4444444444444444,59
NC(C(=O)O)CSC(C(C(F)F)(F)F)(F)F,,0,0.3222901478831152,0.24913842354545623,0.5714285714285714,15
CC(=CCOc1c2occc2cc2c1oc(=O)cc2)C,,1,0.28708133971291866,0.34449760765550236,0.631578947368421,2
ClC(=O)CCc1ccccc1,,0,0.1932986318580353,0.1703377317783283,0.36363636363636365,30
OC(=O)CCCC[C@@H]1SC[C@H]2[C@H]1NC(=O)N2,,0,0.3397869176786473,0.017355939464209796,0.35714285714285715,21
CC1=NNC(=O)N(C1)N,,,,,0.13333333333333333,0
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
CC(=O)CCOOCCC(=O)C,,0,0.37187453147188854,0.05669689709954002,0.42857142857142855,12
Cc1ccc(cc1C)S(=O)(=O)O,,0,0.9,0.0,0.9,2
OCC1OC(Oc2ccc(cc2)N=Nc2ccc(cc2)N(C)C)C(C(C1O)O)O,,1,0.14765003682777583,0.2641146690545771,0.4117647058823529,83
CN(C1Cc2cccc3c2c(C1)ccc3)C.Cl,,1,0.0,0.9090909090909091,0.9090909090909091,2
N#N=Nc1nc2c([nH]1)cccc2,,1,0.13210363626977562,0.334563030396891,0.4666666666666667,23
Oc1ccc2c(c1)nccc2,,0,0.5342465753424658,0.21575342465753425,0.75,3
COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,,0,0.9166666666666667,0.0,0.9166666666666666,17
O=Cc1ccc(cc1)Cl,,0,0.7777777777777778,0.0,0.7777777777777778,3
CC(=O)Oc1ccc(cc1)C(c1ccccn1)c1ccc(cc1)OC(=O)C,,0,0.31286394434109605,0.08713605565890399,0.4,20
Oc1ccc2c(c1N=Nc1ccc(c(c1)S(=O)(=O)O)C)cccc2,,0,0.44325596320411564,0.27102975108159877,0.7142857142857143,25
c1ccc(cc1)c1ccc(cc1)OC[C@@H]1OC1,,1,0.0,1.0,1.0,10
[O-][N+](=O)c1ccccc1Cl,,1,0.21039829735481907,0.5168744299179081,0.7272727272727273,7
O=C1OC2(c3c1cccc3)c1cc(I)c(c(c1Oc1c2cc(I)c(c1I)O)I)O,,0,0.9473684210526315,0.0,0.9473684210526315,2
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO,,0,0.8888888888888888,0.0,0.8888888888888888,4
OC(COc1ccc(cc1)NC(=O)C)CNC(C)C,,0,1.0,0.0,1.0,2
[O-][N+](=O)c1ccc2c(c1)ccc1c2cc2ccc3c(c2c1)cccc3,,1,0.0441951456455977,0.872471521021069,0.9166666666666666,72
OCCNc1ccc(cc1[N+](=O)[O-])N(CCO)CCO,,1,0.0,0.75,0.75,2
Clc1ccc(c(c1)Cc1ccccc1)O,,1,0.3380281690140845,0.4119718309859155,0.75,2
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,,0,0.868979258966658,0.13102074103334205,1.0,7
NCCC(N)C,,0,1.0,0.0,1.0,8
OCN1[C@H](O)[C@H](N(C1=O)CO)O,,,,,0.2,0
ClCCCl,,,,,0.25,1
CCN(C(=O)/C(=C(\OP(=O)(OC)OC)/C)/Cl)CC,,1,0.1614083888441549,0.20701266378742403,0.3684210526315789,4
Clc1c(S)c(Cl)c(c(c1Cl)Cl)Cl,,0,0.4,0.0,0.4,13
Nc1c(C)cccc1O,,1,0.23394634212320561,0.2660536578767944,0.5,209
CC(=C/C(=N/N=c/1\[nH]ncc2c1cccc2)/C)C.Cl,,0,0.2442273704322904,0.16486353865861864,0.4090909090909091,8
Fc1ccc(cc1)Cn1c(nc2c1cccc2)N1CCC(CC1)N(c1nccc(n1)O)C,,0,0.5984504512544763,0.12568747978000647,0.7241379310344828,4
N#Cc1cc(c2ccncc2)c(nc1O)C,,0,0.37323511356660527,0.18232044198895025,0.5555555555555556,5
CCN(c1ccccc1)N,,0,0.17184593631131378,0.1281540636886862,0.3,13
C[C@H](CNC[C@H](O)C)O,,0,0.2987473111476654,0.12982411742376312,0.42857142857142855,14
CCSCC[C@@H](C(=O)O)N,,0,0.5833333333333334,0.0,0.5833333333333334,3
OC(=O)CNC(=O)c1ccc(cc1)[N+](=O)[O-],,1,0.08684062564278555,0.4464927076905478,0.5333333333333333,396
[O-][N+](=O)c1c(N)ccc2c1c1ccccc1[nH]2,,1,0.0,0.75,0.75,8
ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,,1,0.26666666666666666,0.7333333333333333,1.0,2
O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)ccc1c2c(C)cc2c1cccc2,,1,0.1436073820406158,0.8563926179593842,1.0,30
O=C(c1ccccc1)Nc1cccc2c1C(=O)c1ccc3c(c1C2=O)[nH]c1c3cc(c2c1C(=O)c1ccccc1C2=O)NC(=O)c1ccccc1,,1,0.26785714285714285,0.2775974025974026,0.5454545454545454,2
C=CCN(CC=C)CC=C,,0,0.18333333333333335,0.15,0.3333333333333333,4
CCCCCCCCCC,,0,1.0,0.0,1.0,5
O=C(NC(c1nc2c(s1)cccc2)S)NC(c1nc2c(s1)cccc2)S,,0,0.41002990767630354,0.056636758990363086,0.4666666666666667,8
O[C@@H]1C=Cc2c([C@H]1O)c1ccc3c(c1cc2)cccc3,,1,0.09966029226199155,0.8336730410713419,0.9333333333333333,17
COC1=CC(=O)c2c(C1=O)nc(c1c2nc2-c1c[nH]cc2)C,,1,0.0,1.0,1.0,7
ClCCN(C(=O)NC1CCCCC1)N=O,,1,0.0,0.7333333333333333,0.7333333333333333,2
[O-][N+](=O)c1cc2c(o1)cc1c3c2ccc2c3c(cc1)ccc2,,1,0.0,0.6470588235294118,0.6470588235294118,2
OCc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O.[Na+],,1,0.0,0.9333333333333333,0.9333333333333333,7
CC/C=C/CC/C=C/C=O,,1,0.31257903207265203,0.4374209679273479,0.75,17
Clc1c(Cl)cnn(c1=O)S(=O)(=O)C,,0,0.3888888888888889,0.0,0.3888888888888889,9
Cc1cccc2c1cccn2,,1,0.0,0.7499999999999999,0.75,3
CC(c1cc(ccc1N)c1ccccc1)C,,1,0.14530566729270622,0.5819670599800212,0.7272727272727273,348
O=C(c1c(C)nn(c1F)C)Nc1ccccc1C(=O)C,,0,0.362572176286029,0.11890930519545244,0.48148148148148145,10
Oc1ccc2c(c1)c1cc3ccccc3cc1c1c2cccc1,,1,0.16048917160934525,0.8395108283906547,1.0,33
Nc1cccc2c1c(=O)[nH][nH]c2=O,,1,0.12731591810293996,0.47268408189705996,0.6,103
COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3,,1,0.0,0.7407407407407407,0.7407407407407407,13
Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,,0,0.7500000000000001,0.0,0.75,2
C=Cc1ccncc1,,0,0.29985855728429983,0.10014144271570015,0.4,16
CC(=C)c1ccccc1,,0,0.2068765643525227,0.1264567689808106,0.3333333333333333,12
CCCCCCOC(=O)C(=C)C,,0,1.0,0.0,1.0,8
CCn1c2ccc(cc2c2c1cccc2)N,,1,0.0,0.9230769230769231,0.9230769230769231,3
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,,0,0.5454545454545454,0.0,0.5454545454545454,7
CNCCCC(=O)O,,0,0.33945412892046845,0.035545871079531575,0.375,27
CCCN(C(=O)SCc1ccccc1)CCC,,0,0.28449289785578574,0.14407853071564278,0.42857142857142855,5
COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,,0,0.22151473014589887,0.09427474353831165,0.3157894736842105,6
Clc1ccc2c(c1)c(N)sn2,,1,0.0,0.6923076923076923,0.6923076923076923,2
c1ccc2c(c1)c1ccc3c4c1c(c2)sc4ccc3,,1,0.0956544834359966,0.4498000620185489,0.5454545454545454,388
CCCC[C@H](COC(=O)c1ccccc1C(=O)OC[C@@H](CCCC)CC)CC,,0,0.8,0.0,0.8,15
O=Cc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C,,1,0.44562334217506633,0.5543766578249337,1.0,4
CC(=O)Nc1cccc2c1nccc2,,1,0.1554495672142731,0.4916092563151387,0.6470588235294118,4
CCCCC/C=C/C(=O)CCc1ccc(c(c1)OC)O,,0,0.3891607438491306,0.19417258948420274,0.5833333333333334,64
Nc1nc2c(s1)cc(cc2)[N+](=O)[O-],,1,0.07078689719497581,0.39587976947169085,0.4666666666666667,406
O=C(NS(=O)(=O)c1ccc(cc1)C)NN1CCCCCC1,,0,0.42857142857142855,0.0,0.42857142857142855,6
CC(C1=CC2=CCC3C(C2CC1)(C)CCCC3(C)C(=O)O)C,,0,0.8221148947702335,0.17788510522976644,1.0,14
BrC[C@H]1CO1,,1,0.0,0.42857142857142855,0.42857142857142855,24
COC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C,,1,0.22222222222222224,0.4836601307189543,0.7058823529411765,3
CC(C(=O)N(c1ccc(cc1)Cl)O)C,,0,0.6153846153846154,0.0,0.6153846153846154,2
ClCC(CBr)(Br)C,,0,0.8891873740765615,0.11081262592343856,1.0,5
c1cnc2c(c1)c1c(cc2)CCC2C1O2,,0,0.5022300336088065,0.2624758487441347,0.7647058823529411,6
OC1C(=C)C2(CC31CCC1C(C3CC2)(C)CCCC1(C)C(=O)O)O,,0,0.5134016954703107,0.19493163786302267,0.7083333333333334,4
O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,,1,0.11472615592803946,0.13527384407196055,0.25,11
NC(=O)c1cc(N2CC2)c(cc1[N+](=O)[O-])[N+](=O)[O-],,1,0.04430865495863671,0.4262795803354809,0.47058823529411764,68
CN(CCNC(=O)c1ccc2c(n1)c1ncccc1cc2)C,,1,0.12584019506831262,0.290826471598354,0.4166666666666667,71
N#Cc1ccccc1C#N,,0,0.6666666666666666,0.0,0.6666666666666666,2
Brc1ccc(cc1)C(=O)/C=C/c1ccccc1,,0,1.0,0.0,1.0,10
CCC=O,,0,0.2622673434856176,0.07106598984771573,0.3333333333333333,6
OC/C=C(\C=C/C=C(\C=C/C1=C(C)CCCC1(C)C)/C)/C,,0,0.48632812500000006,0.263671875,0.75,6
Clc1ccc(cc1)CC1OC1,,1,0.0,1.0,1.0,5
Cc1ccccc1O,,0,0.5784370477568741,0.1215629522431259,0.7,6
CCOC(/C=C(\CCC=C(C)C)/C)OCC,,0,0.5454545454545454,0.0,0.5454545454545454,18
[O-][N+](=O)Nc1nccn1Cc1ccc(nc1)Cl,,0,0.2962962962962963,0.0,0.2962962962962963,4
CCCCOCCOCCSC#N,,0,0.45862136556770444,0.08683317988684097,0.5454545454545454,26
N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,,1,0.0936488465093611,0.2140434611829466,0.3076923076923077,7
BrCC(=O)Nc1ccccc1,,1,0.3121058872385367,0.3242577491250997,0.6363636363636364,87
OCC(C(C(C1SCCN1N=O)O)O)O,,0,0.55,0.44999999999999996,1.0,3
CN1C[C@@H](c2ccccc2)c2c(C1)c(N)ccc2.OC(=O)/C=C\C(=O)O,,1,0.37179439858490454,0.4407056014150954,0.8125,19
ClCCNc1ccc(cc1)CCCC(=O)O,,1,0.20128673933377284,0.4237132606662271,0.625,9
c1ccc(cc1)N(c1ccccc1)c1ccccc1,,1,0.17215686274509803,0.27228758169934636,0.4444444444444444,53
COc1ccc(cc1)C1OC1C,,1,0.2517135522596124,0.293740993194933,0.5454545454545454,83
O=C1c2ccccc2-c2c1c1ccccc1cc2,,0,0.4920229223277462,0.3261588958540719,0.8181818181818182,12
C=C,,,,,0.0,0
NC(=O)Nc1cc(ccc1O)[C@@H](CNC(C)(C)C)O.Cl,,0,0.8462197276930363,0.09822471675140805,0.9444444444444444,16
OC1OC(=O)C(=C1Cl)Cl,,1,0.0,1.0,1.0,2
CS(=O)CCC(=O)N1C(CSC1c1ccccc1O)C(=O)O,,0,0.6521739130434783,0.0,0.6521739130434783,4
OC(C(Cl)(Cl)Cl)Nc1snc2c1cccc2,,0,0.38770346326800675,0.14562987006532657,0.5333333333333333,23
N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1OC)NS(=O)(=O)C)c1c(n2)cccc1,,1,0.07397824707492348,0.8490986760019995,0.9230769230769231,13
CCn1cc(C(=O)O)c(=O)c2c1nc(N1CCNCC1)c(c2)F,,1,0.21582598262574906,0.28417401737425096,0.5,19
OC[C@H]([C@H]1OC(=O)C(=C1O)O)O,,0,1.0,0.0,1.0,2
CC/C=C/C=C/C=C/C=C/C=C/OC[C@H](c1ccccc1)O,,1,0.05796452765908921,0.4126237076350284,0.47058823529411764,18
[O-][N+](=O)c1cccc2c1cc([N+](=O)[O-])c(c2)[N+](=O)[O-],,1,0.020873116018326265,0.797308702163492,0.8181818181818182,86
Oc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,,1,0.08609231405164824,0.8027965748372405,0.8888888888888888,26
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O,,1,0.09727729360459166,0.6527227063954084,0.75,16
C1CCc2c(C1)c1-c3ccccc3-c3c1c(c2)c1ccccc1c3,,1,0.10994202276143439,0.46148654866713695,0.5714285714285714,5
CC[n+]1c(c2ccccc2)c2cc(N)ccc2c2c1cc(N)cc2,,1,0.0,0.6470588235294118,0.6470588235294118,2
CCNS(=O)(=O)c1ccc(cc1)C,,0,0.38468521411445983,0.2306994012701556,0.6153846153846154,44
OP(O)O,,,,,0.1,0
OC(=O)CCCOc1ccc(cc1Cl)Cl,,0,0.49337062865791836,0.09486466545972878,0.5882352941176471,74
c1ccc2-c3cc4ccccc4cc3[C@@H]3[C@H](c2c1)N3,,1,0.0,1.0,1.0,21
OS(=O)(=O)OCc1c2ccccc2cc2c1ccc1c2cccc1,,1,0.0,0.8461538461538461,0.8461538461538461,7
OC1CC(C)(C)N(C(C1)(C)C)O,,0,0.29815016322089233,0.10184983677910775,0.4,5
OC(=O)C(CC(=O)c1cccc(c1N)O)N,,0,1.0,0.0,1.0,2
CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,,0,0.5,0.0,0.5,2
OC1CCC2(C(C1)CC(=O)C1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,,0,0.5536218191763111,0.12819636264187062,0.6818181818181818,10
CC(CCNc1snc2c1cccc2)C,,0,0.6666666666666666,0.0,0.6666666666666666,5
CN(c1ccc(cc1)/N=N/c1ccccc1)C,,1,0.32363919404199615,0.6763608059580039,1.0,25
N#CC1=Cc2c3c1cccc3ccc2,,1,0.08942112557706608,0.33915030299436244,0.42857142857142855,83
Fc1cccc2c1ccc1c2nccc1,,1,0.07337166905989241,0.7727821770939537,0.8461538461538461,11
OC(=O)[C@H](Oc1ccc(cc1Cl)Cl)C,,0,0.6428571428571428,0.0,0.6428571428571429,3
CCN=NC(OO)(C)C,,1,0.0,0.5454545454545454,0.5454545454545454,3
Cc1ccc2c(c1)cc1c(c2)ccc2c1cccc2,,1,0.09056068315978548,0.9094393168402144,1.0,52
[O-][N+](=O)c1cccc2c1nc1ccccc1n2,,1,0.0,1.0,1.0,6
COP(=O)([C@@H](C(Cl)(Cl)Cl)O)OC,,0,1.0,0.0,1.0,4
Nc1cc(N)c(cc1N=Nc1ccccc1C)C,,1,0.0,1.0,1.0,9
O=CNc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-],,1,0.0,0.6818181818181818,0.6818181818181818,2
OCCOc1cc(Cl)c(cc1Cl)Cl,,0,0.41404288488352653,0.01452854368790205,0.42857142857142855,36
C1CNCCO1,,0,0.23441396508728182,0.09891936824605153,0.3333333333333333,6
On1nnc2c1cccc2.O,,0,0.6653744547286163,0.2235144341602725,0.8888888888888888,6
O=C1c2c(ccc(c2[N+](=O)[O-])C)C(=O)c2c1cccc2[N+](=O)[O-],,1,0.0,0.8666666666666667,0.8666666666666667,6
ONc1ccccc1,,1,0.08893280632411067,0.6253529079616036,0.7142857142857143,8
CCC[C@H](C[C@H]([C@H](OC(=O)C[C@H](C(=O)O)CC(=O)O)C[C@@H](CCCCCC[C@@H](C[C@@H]([C@H](N)C)O)O)C)OC(=O)C[C@H](C(=O)O)CC(=O)O)C,,0,1.0,0.0,1.0,4
COc1nsc2c1ccc(c2)N,,1,0.0,0.7142857142857143,0.7142857142857143,3
CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1,,0,0.5271241565011837,0.014542510165482836,0.5416666666666666,36
CC(=O)Nc1ccc(c(c1)N=Nc1cc(ccc1C)NC(=O)C)C,,0,0.38930067676442154,0.22608393862019388,0.6153846153846154,3
CC(C(CBr)Br)Cl,,1,0.059706497729111845,0.9402935022708881,1.0,13
C1CC[C@@H](NC1)CC(C1CCCCC1)C1CCCCC1,,0,0.7692307692307693,0.0,0.7692307692307693,7
OCc1nn(c(=O)n1C(F)F)c1cc(CCC(=O)O)c(cc1F)Cl,,0,0.7916666666666666,0.0,0.7916666666666666,3
CN(N=Nc1ccccc1)C,,1,0.07894736842105261,0.5210526315789473,0.6,7
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)O,,0,0.4230769230769231,0.0,0.4230769230769231,9
C1O[C@H]1[C@@H]1CC[C@H]2[C@@H](C1)O2,,0,0.3264634596883381,0.12808199485711638,0.45454545454545453,34
Clc1cc(Cl)nc(n1)Cl,,0,0.3333333333333333,0.0,0.3333333333333333,2
Clc1ccc(c(c1)C(=O)O)Cl,,0,0.7,0.0,0.7,4
COc1ccc2c(c1)c1c(C)c(N)cc(c1[nH]2)C,,1,0.0,0.7368421052631579,0.7368421052631579,3
CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,,0,0.2983039569891192,0.05169604301088081,0.35,12
[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2cccc3ccc1[N+](=O)[O-],,1,0.035656237799979375,0.9643437622000206,1.0,92
BrC1=C(Br)C(=O)OC1,,1,0.0,0.3076923076923077,0.3076923076923077,2
CCN(c1ccc(cc1)N=Nc1ccccc1)CC,,0,0.5575279966818748,0.4424720033181253,1.0,6
CC1CN(C)C2C(C1)c1cccc3c1c(C2)cn3C1CCCC1,,1,0.0,1.0,1.0,2
ClC(=C(Cl)Cl)CS(=O)(=O)O,,,,,0.26666666666666666,1
[O-][N+](=O)/C=C/c1ccccc1,,1,0.16181210878284555,0.25485455788382116,0.4166666666666667,27
Cn1nc(c(c1)C(=O)Nc1cccc2c1[C@@H]1CC[C@H]2[C@@H]1C(O)(C)C)C(F)F,,0,1.0,0.0,1.0,2
C=CC(=O)OCC(C)C,,0,0.44357753889786283,0.11197801665769277,0.5555555555555556,33
[O-]/[N+](=N\c1ccccc1)/c1ccccc1,,0,0.5978105663969538,0.4021894336030462,1.0,9
CSCC[C@@H](C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl,,0,1.0,0.0,1.0,6
C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)O,,0,1.0,0.0,1.0,5
COc1cc(O)nc(n1)NC(=O)N,,0,0.8333333333333333,0.0,0.8333333333333334,21
O=C(Nc1ccccc1)Nc1ccccc1,,0,0.4309506720974025,0.12460488345815311,0.5555555555555556,62
O=C/C=C\c1ccccc1OC,,0,0.2753419208351055,0.22465807916489453,0.5,68
C=CCN(C1c2ccccc2-c2c(C1N1C3C1c1ccccc1-c1c3cccc1)cccc2)CC=C,,1,0.0,0.75,0.75,2
ClC(c1ccccc1)C(=O)NCc1ccccc1,,1,0.17177971369236142,0.2897587478461001,0.46153846153846156,34
CC(=C)[C@@H]1CC=C([C@H](C1)O)C,,0,0.5333333333333333,0.0,0.5333333333333333,13
O=C1C=C(N2CC2)C(=O)c2c1nc(C)c1c2[nH]c2c1cccc2,,1,0.0,0.7916666666666666,0.7916666666666666,7
ONc1nc(N)nc2c1nc[nH]2,,1,0.0,1.0,1.0,3
[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2c(ccc3ccc1)[N+](=O)[O-],,1,0.035656237799979375,0.9643437622000206,1.0,92
O=CNc1ccc(cc1)Oc1ccc(cc1)Cl,,1,0.0,0.7857142857142857,0.7857142857142857,3
OC(=O)c1ccc(c2c1snn2)O,,0,0.47010976889757133,0.06322356443576195,0.5333333333333333,15
O=c1ccc2c(o1)c(OCC1OC1(C)C)c1c(c2)cco1,,0,0.32754010695187163,0.30882352941176466,0.6363636363636364,2
COc1cc(OC)nc(n1)Oc1cccc(c1C(=O)O)Oc1nc(OC)c(c(n1)OC)O,,0,0.8235294117647058,0.0,0.8235294117647058,4
CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)NC(=O)C,,1,0.16153938609996626,0.7384606139000338,0.9,10
ClCCBr,,1,0.08376963350785341,0.2019446522064323,0.2857142857142857,3
Nc1ccc2c(c1S(=O)(=O)O)cccc2,,1,0.2679425837320574,0.270518954729481,0.5384615384615384,2
Fc1ccc2c(c1)c1ncccc1cc2,,1,0.04976738003456069,0.5930897628225823,0.6428571428571429,12
O1CCOCCOCCOCCOCCOCC1,,0,0.8,0.2,1.0,5
COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O)C[C@](C2)(O)C(=O)C,,1,0.0,0.8695652173913043,0.8695652173913043,11
N#C/C=C\C#N,,0,0.7627118644067796,0.23728813559322035,1.0,3
[O-][P+](=O)OCC.[O-][P+](=O)OCC.[O-][P+](=O)OCC.[Al+3],,,,,0.2,0
[O-][N+](=O)NC,,,,,0.25,1
Cc1nc(N)nc(n1)N,,0,0.5,0.0,0.5,13
O=C(N/C(=N/OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,,0,0.68,0.0,0.68,5
CN(CCNC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)C,,1,0.11316102184379162,0.3605231886825242,0.47368421052631576,75
Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O.[Na+].[Na+],,0,0.9411764705882354,0.0,0.9411764705882353,3
O[C@H]1C=Cc2c([C@@H]1O)ccc1-c3c4c(-c21)cccc4ccc3,,1,0.07164755720575337,0.7518818545589525,0.8235294117647058,32
CN(/N=N/c1ccc(cc1)C(=O)O)C.[K+],,0,0.4569870328132111,0.45210387627769805,0.9090909090909091,40
Clc1ccc(cc1Cl)N=Nc1ccc(c(c1)Cl)Cl,,0,0.20775038308673158,0.16724961691326842,0.375,51
O=c1[nH]c(=O)n(cc1F)C1CCCO1,,0,0.7658017360841143,0.23419826391588572,1.0,25
OCc1ccc(cc1)C,,0,0.3231879534870322,0.2482406179415392,0.5714285714285714,165
CC(=O)Nc1cccc(c1)N,,1,0.2658419591012371,0.5523398590805811,0.8181818181818182,6
[O-][n+]1cnc2c(c1N)[nH]cn2,,1,0.26735231194139464,0.7326476880586054,1.0,40
CCC(=O)n1ncc(c(c1=O)Cl)Cl,,0,0.6428571428571429,0.0,0.6428571428571429,2
O=C(C1OC1c1ccc(cc1)c1ccccc1)c1ccccc1,,0,0.591891891891892,0.40810810810810816,1.0,14
ClCc1c2ccccc2c(c2c1cccc2)C,,1,0.09429020429544263,0.6557097957045573,0.75,7
Cc1c2C3OC3c3c(-c2c(c2c1cccc2)C)cccc3,,1,0.0,1.0,1.0,8
CCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CC,,1,0.0,0.7083333333333334,0.7083333333333334,10
[O-][N+](=O)c1ccc2-c3ccccc3CCc2c1,,1,0.14931568260224867,0.7737612404746745,0.9230769230769231,22
CNc1nc2c(n1C)ccc1c2cccn1,,1,0.0,0.7058823529411765,0.7058823529411765,6
O[C@H]1[C@H]2O[C@H]2c2c([C@@H]1O)ccc1c2cc2ccccc2c1C,,1,0.1277471793417257,0.8722528206582744,1.0,38
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)O)O2)C)C,,1,0.41128963336466967,0.5887103666353303,1.0,6
Cc1ccc2c(c1O)NC(O)C1N(C2=O)C=C(C1)/C=C/C(=O)N,,,,,0.1724137931034483,0
COc1ccc(cc1)CN(c1ccccn1)CC[N+](C)(C)[O-],,0,0.6086956521739131,0.0,0.6086956521739131,2
ONc1ccc(cc1)C,,1,0.0,0.7777777777777777,0.7777777777777778,4
Cl[C@@H](c1ccccc1)C(=O)NCc1ccccc1,,1,0.17177971369236142,0.2897587478461001,0.46153846153846156,34
C=CC(c1cc2cc3CC(Oc3cc2oc1=O)C(O)(C)C)(C)C,,0,0.5060780984719864,0.2139219015280136,0.72,3
Cc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-],,1,0.25647306274045184,0.5617087554413663,0.8181818181818182,11
O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)Cl,,0,0.36941900821584744,0.245965607168768,0.6153846153846154,5
Nc1cccc(n1)N,,1,0.12084507042253521,0.3791549295774648,0.5,6
CCCOC(=O)C(=C)C,,0,0.6612816832001372,0.06599104407259015,0.7272727272727273,10
CC(=O)OC1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4,,1,0.0,1.0,1.0,5
O[C@H]1C=CC=C[C@@H]1O,,1,0.12029161603888214,0.8797083839611178,1.0,5
Cc1ccc2c(c1)c(N)c1c(n2)cccc1,,1,0.0,0.8333333333333334,0.8333333333333334,9
OCc1c2ccc3c(c2nc2c1cc(C)cc2)C=CC(C3O)O,,1,0.0,0.8260869565217391,0.8260869565217391,3
O=S1(=O)CC=CC1,,,,,0.16666666666666666,0
Oc1ccc(cc1)C1(CCCCC1)c1ccc(cc1)O,,0,0.3676306701160511,0.13236932988394892,0.5,72
COc1ccc(cc1)C=O,,0,0.7,0.0,0.7,2
Nc1nc2c(n1C)c(C)cc1c2nccn1,,1,0.0,0.7857142857142857,0.7857142857142857,11
Oc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,,0,0.9333333333333333,0.0,0.9333333333333333,8
OC(=O)[C@H](Cc1ccc(c(c1)[N+](=O)[O-])O)N,,1,0.1951530612244898,0.3673469387755102,0.5625,3
[O-][N+](=O)NC(=N)N(N=O)CCCCCC,,1,0.0,1.0,1.0,5
Cl/C=C/C[N@+]12C[N@]3C[N@@](C2)C[N@@](C1)C3,,,,,1.0,1
CCC(=O)Nc1ccc(c(c1)Cl)Cl,,0,0.29397975730460296,0.14352024269539698,0.4375,78
O=CC(=O)O,,,,,0.2222222222222222,1
[O-][N+](=O)c1ccc2c(c1)c1cc([N+](=O)[O-])c(c(c1[nH]2)[N+](=O)[O-])O,,1,0.10926920382909174,0.6554366785238493,0.7647058823529411,6
O=C(c1ccccc1)OOC(C)(C)C,,0,0.39157475412104414,0.10842524587895581,0.5,17
[O-][N+](=O)c1ccc2c3c1-c1ccccc1-c3ccc2,,1,0.02929768968368122,0.9707023103163188,1.0,86
CCCCN(CCCC)CCO,,0,0.625,0.0,0.625,2
Nc1ccc(cc1)Oc1c(Cl)cc(cc1Cl)Cl,,1,0.15082266910420475,0.6184081001265644,0.7692307692307693,5
OC1=C(O)c2nc3c(cc2C24C1(CCCC4)O2)ccc1c3cccc1,,1,0.060061226140504076,0.21266604658676866,0.2727272727272727,18
CC(=O)Nc1ccc(c2c1c(O)c(/N=N/c1ccc(c3c1cc(cc3)S(=O)(=O)O)/N=N\c1ccc(cc1)S(=O)(=O)O)c(c2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+].[Na+].[Na+],,0,0.4860507360048139,0.47548772553364776,0.9615384615384616,102
[O-][N+](=O)c1cc(cc2c1cccc2)[N+](=O)[O-],,1,0.013527936237685926,0.9031387304289809,0.9166666666666666,72
N#N=Nc1nc2c(n1C)cccc2,,1,0.0,0.6666666666666666,0.6666666666666666,2
BrCC(CCOP(=O)(OCCC(CBr)Br)OCCC(CBr)Br)Br,,1,0.16500378555094694,0.38045075990359845,0.5454545454545454,17
O=C1C=CC(=O)C1(Cl)Cl,,1,0.20338983050847456,0.24105461393596986,0.4444444444444444,2
COc1c2C(=O)c3ccccc3C(=O)c2cc(c1C=O)O,,0,0.43965517241379315,0.31034482758620696,0.75,2
Nc1cc(N)c(cc1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O)N=Nc1ccc(cc1)S(=O)(=O)O,,1,0.0,1.0,1.0,5
ClCCN(c1ccc2c(c1)cc(o2)[N+](=O)[O-])CCCl,,1,0.0,0.823529411764706,0.8235294117647058,2
C[C@@H]1CC[C@H]([C@H](C1)OC(=O)c1ccccc1N)C(C)C,,0,0.7714265122841502,0.22857348771584984,1.0,45
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@H]3CC[C@]3([C@H]4C[C@@H]4[C@@H]3[C@H](C)[C@H]3N4C[C@@H](CC3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O,,0,1.0,0.0,1.0,10
CCc1cc2ccccc2c2c1c1[C@@H]3O[C@@H]3[C@@H]([C@H](c1cc2)O)O,,1,0.13439069119545438,0.8656093088045457,1.0,29
CN1CCC2OC(=O)C3(OC3C)CC(C(C(=O)OCC(=CC1)C2=O)(C)O)C,,0,0.22652669973264347,0.21791774471180098,0.4444444444444444,8
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
CNC(=O)ON(C(=O)NC)C(=O)NC,,1,0.24320827943078915,0.37217633595382626,0.6153846153846154,13
S=c1scc(s1)c1ccccc1,,,,,0.2,0
Clc1ccc(cc1)C(Cl)(Cl)Cl,,1,0.0,0.6666666666666666,0.6666666666666666,2
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)ccc1,,1,0.034926400235169186,0.8741645088557399,0.9090909090909091,108
CN(CCNC(=O)c1cccc2c1nc([nH]2)c1ccccc1)C,,1,0.0,0.7222222222222222,0.7222222222222222,5
O=C1C=Cc2c(C1=O)cccc2,,0,0.34224924012158053,0.25775075987841944,0.6,7
OC(=O)COc1ccc(c(c1Cl)Cl)C(=O)c1cccs1,,0,0.4,0.0,0.4,12
NCC(=O)NCc1nc(nn1c1ccc(cc1C(=O)c1ccccc1Cl)Cl)C(=O)N(C)C.Cl.O.O,,0,0.3266119438496312,0.145610278372591,0.4722222222222222,2
OC(=O)C1CC=C(C=C1)OP1(Oc2ccc(cc2)C(=O)O)NP(Oc2ccc(cc2)C(=O)O)(Oc2ccc(cc2)C(=O)O)NP(N1)(Oc1ccc(cc1)C(=O)O)Oc1ccc(cc1)C(=O)O,,0,0.21739130434782608,0.0,0.21739130434782608,2
Fc1ccc(c2c1ccc1c2cccn1)F,,1,0.0,0.7857142857142857,0.7857142857142857,6
N#[N+]c1ccc(cc1)[N+](=O)[O-],,1,0.09166779261712008,0.4638877629384356,0.5555555555555556,530
COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@@]1(O)CC)O[C@@H]1C[C@H](N)[C@H]([C@@H](O1)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O,,1,0.0,0.8571428571428571,0.8571428571428571,8
CCCN(CCC)CCC,,0,0.5,0.0,0.5,9
Clc1cc2ccccc2c2c1cccc2,,1,0.20930232558139533,0.7906976744186046,1.0,4
CO[C@@H]1C[C@](C)(O)Cc2c1c(O)c1c(c2)C(=O)c2c(C1=O)c(O)cc1c2O[C@@H]2O[C@@]1(C)[C@@H]([C@H]([C@H]2O)N(C)C)O,,1,0.02105019415371673,0.2850722548258751,0.30612244897959184,26
CCOC(=O)OC(=O)OCC,,0,0.5714285714285714,0.0,0.5714285714285714,3
CCc1cc(Cc2cc(C)c(c(c2)CC)N)cc(c1N)C,,1,0.20554350043518044,0.377789832898153,0.5833333333333334,31
C/C=C\C=O,,1,0.1385528920167143,0.8614471079832857,1.0,16
CC(=O)CC(=O)C,,0,0.3755469939632825,0.06889745048116196,0.4444444444444444,18
Clc1cnn(c(=O)c1Cl)S(=O)(=O)c1ccccc1,,0,0.8,0.0,0.8,4
CC[C@@H](NCCN[C@@H](CO)CC)CO.Cl.Cl,,,,,0.875,1
ONc1ccc(cc1)c1ccc(cc1)C(C)(C)C,,1,0.21176599673982938,0.33368854871471604,0.5454545454545454,47
O=CN(c1ccc(cc1)/C=C/c1ccccc1)O,,1,0.2689655172413793,0.43103448275862066,0.7,3
C/C=C(/C(=C/C)/c1ccc(cc1)O)\c1ccc(cc1)O,,0,0.26389622081828495,0.09974014281807868,0.36363636363636365,64
OC(=O)c1ccc(cc1)C(=O)O,,0,0.8,0.0,0.8,7
CC(=O)Nc1ccc2-c3c(Cc2c1)cc(cc3)O,,1,0.3251863857374392,0.4081469475958941,0.7333333333333333,4
Oc1ccc(c2c1cccc2)O,,1,0.33262011281851783,0.6673798871814822,1.0,11
FC(=C)F,,,,,0.14285714285714285,0
Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C,,0,0.3757675996329839,0.024232400367016124,0.4,12
Cc1ccccc1N.Cl,,1,0.133633808758901,0.741366191241099,0.875,12
COc1cc(ccc1/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)OC)/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O,,1,0.278118609406953,0.4018813905930471,0.68,5
ClCCN(C(=O)N[C@@H](P(=O)(OCC)OCC)C)N=O,,1,0.03092183565208207,0.4135226087923623,0.4444444444444444,9
COC(=O)c1ccccc1S(=O)(=O)NC(=O)N,,0,0.5019880258558802,0.018011974144119782,0.52,30
[C-]#[O+],,,,,0.0,0
O=C1[C@@]2(C)CC[C@@H](C1(C)C)C2,,0,0.3846153846153846,0.0,0.38461538461538464,5
Clc1ccc(cc1Cl)c1ccc(c(c1Cl)Cl)Cl,,0,0.30636373538256356,0.19363626461743647,0.5,48
O=C1C(=CC(=O)c2c1nc(C)c1c2[nH]c2c1cccc2)N1CC1,,1,0.0,0.6818181818181818,0.6818181818181818,7
ClCc1cnc(nc1Cl)Cl,,,,,0.2,0
O=Cc1ccco1,,0,0.3024357766555592,0.09756422334444087,0.4,13
Fc1ccc(cc1)/C=C/C(=O)c1ccccc1,,0,0.7272727272727273,0.0,0.7272727272727273,10
OCCn1c(CO)ncc1[N+](=O)[O-],,1,0.12042589265920109,0.5462407740074656,0.6666666666666666,12
Cn1cc(cc(c1=O)Cl)C(F)(F)F,,0,0.3833543851941348,0.11664561480586524,0.5,7
NC(=O)Cc1cccc2c1cccc2,0,1,0.0910907238709956,0.3704477376674659,0.46153846153846156,400
CN(CC[C@H](c1ccccn1)c1ccccc1)C,,0,0.8125,0.0,0.8125,2
CN(C1CCCCC1)C,,0,0.25164314812481625,0.08169018520851708,0.3333333333333333,12
O=c1n(C[C@H]2CO2)sc2c1ccc(c2)OC[C@H]1CO1,,1,0.3666666666666667,0.6333333333333333,1.0,2
O=Cc1cccc(c1Cl)Cl,,0,0.7,0.0,0.7,2
C/C=C/C=C/C=O,,1,0.0,1.0,1.0,2
Clc1ccc2-n3cnnc3CN=C(c2c1)c1ccccc1,,0,0.49759130290585457,0.11110434926805852,0.6086956521739131,14
CCC(=O)OCc1ccc(cc1)[N+](=O)[O-],,0,0.58095522229736,0.2857114443693066,0.8666666666666667,6
N/N=C/1\N=NC=C2[C@@H]1C=CC=C2.Cl,,1,0.0,0.9230769230769231,0.9230769230769231,2
Oc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)O,,1,0.0,0.5833333333333334,0.5833333333333334,5
CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C,,,,,0.18333333333333332,0
Cn1c(O)nc(nc1=O)NC(C)(C)C,,0,0.42857142857142855,0.0,0.42857142857142855,6
O=C(C1CCC2C(C1)O2)OCC1CCC2C(C1)O2,,0,0.3217909392992307,0.09926169227971658,0.42105263157894735,17
CNCC(=O)O,,0,0.3,0.0,0.3,10
O[C@H]1[C@H](O)c2ccc(c3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-],,1,0.05431095685098997,0.94568904314901,1.0,17
CC(COC(=O)Cc1ccccc1)C,,0,0.4255821236893413,0.035956337849120265,0.46153846153846156,9
CC(=O)Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,,1,0.3191489361702128,0.4308510638297872,0.75,2
C=C[C@H](c1ccc(cc1)OC)OC(=O)C,,1,0.1844884087874742,0.40374688533017294,0.5882352941176471,3
CCCOC(=O)NCCC[NH+](C)C.[Cl-],,,,,0.18518518518518517,0
Cc1cc(nc(n1)N)C1CC1,,0,0.6666666666666666,0.0,0.6666666666666666,2
OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C(O4)(OC)CCC(COC3OC(CO)C(C(C3O)O)O)C)C)C2)C)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)OC1OC(C)C(C(C1O)O)O,,0,1.0,0.0,1.0,9
O[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C,,0,0.8412751011208446,0.15872489887915547,1.0,42
CC(C(C(=O)OCC1CCN2C1CCC2)(C(O)C)O)C,,0,0.38461538461538464,0.0,0.38461538461538464,2
OC(=O)Cc1c[nH]c2c1cccc2,,0,0.6,0.0,0.6,2
N#CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],,1,0.08555078418548967,0.4477825491478436,0.5333333333333333,437
NC1=N[C@@H](CS1)C(=O)O,,,,,0.1,0
OC[C@H]1CC[C@H](O1)n1cnc2c1ncnc2O,,0,0.3631796956471651,0.255867923400454,0.6190476190476191,34
C([C@@H]1OC1)Cc1ccccc1,,1,0.0,0.8,0.8,7
OC(=O)c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.8181818181818182,0.8181818181818182,10
O=NN(c1ccccc1)O,,,,,0.16666666666666666,0
O/N=C/c1ccncc1,,0,0.23181324647122695,0.1015200868621064,0.3333333333333333,6
Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,,0,0.7232061848678016,0.2767938151321982,1.0,27
CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,,,,,0.18518518518518517,0
COC(=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
BrC[C@H](CO[P@@](=O)(OC[C@@H](CBr)Br)O)Br,,1,0.0,1.0,1.0,2
NC(=O)c1cnccc1C(F)(F)F,,0,0.5625,0.0,0.5625,3
ClCC(=O)Nc1c(CC)cccc1CC,,0,0.3576690137599231,0.25771560162469237,0.6153846153846154,26
NC(C(=O)O)Cc1ncn[nH]1,,0,0.21772032207259068,0.06799396364169505,0.2857142857142857,16
Cc1ccc2c(c1)cc1c(c2)cccc1,,1,0.13878227715652855,0.7501066117323604,0.8888888888888888,25
CC(C(C)C)C,,0,0.32195121951219513,0.1780487804878049,0.5,7
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCCCCC,,1,0.0,0.9444444444444444,0.9444444444444444,8
CCCCCCCCCC[C@@H]1OC1,,0,0.8115942028985507,0.18840579710144928,1.0,11
O=CC1C(=CCC2C1(C)C(OC(=O)C)CC1C2(C)CCC2C1(C)CCCC2(C)C)C=O,,0,0.6785714285714286,0.0,0.6785714285714286,2
NC=O,,,,,0.16666666666666666,0
CNc1ccc(cc1)N=Nc1ccccc1,,0,0.6,0.4,1.0,3
Nc1ccc2c(c1)oc1-c(c2c2ccccc2C(=O)O)ccc(=N)c1,,0,0.5558785823870205,0.2335951018235059,0.7894736842105263,3
Cc1ccc(c(c1)C)N,,1,0.0,0.7000000000000001,0.7,5
N#C[C@@H]1COCC[N@]1[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,,1,0.08012848965065227,0.9198715103493478,1.0,19
COc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,0.9285714285714287,0.9285714285714286,8
NCc1ccc(cc1)CN,,0,0.6666666666666666,0.0,0.6666666666666666,3
CNCCO,,0,0.30419161676646705,0.19580838323353295,0.5,12
O=Nc1nccn1C,,1,0.07059447983014862,0.17940552016985137,0.25,4
[O-][N+](=O)c1cc(N)c(c(c1)[N+](=O)[O-])C,,1,0.06635176969967765,0.8336482303003224,0.9,11