path: root/models/mutagenicity-mp2d/crossvalidation/7/test-prediction.csv

Canonical SMILES,Experimental,Prediction,p-inactive,p-active,Max Simimilarity,Nr. Neighbors
COC(=O)[C@@]12O[C@@]2(C)[C@@](NC1=O)(C)O,,1,0.0,0.7058823529411765,0.7058823529411765,2
Oc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,,1,0.2294242740594672,0.6705757259405328,0.9,39
Clc1ccc(c(c1)Cl)Cn1nc(c2c1cccc2)C(=O)O,,0,0.2214867269641604,0.06422755875012526,0.2857142857142857,28
O=C(c1ccccc1C(=O)OC1CCCCC1)OC1CCCCC1,,0,0.642857142857143,0.0,0.6428571428571429,3
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C=O,,0,0.7619047619047619,0.0,0.7619047619047619,4
NC[C@]1(C)C[C@H](N)CC(C1)(C)C,,,,,1.0,1
Oc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,,1,0.13575426265781596,0.864245737342184,1.0,26
CC(CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C)C,,0,1.0,0.0,1.0,8
CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)[N+](=O)[O-])cccc2,,1,0.18064366770706303,0.4993563322929371,0.68,4
N=C(Nc1ccccc1)Nc1ccccc1,,1,0.12202380952380953,0.1279761904761905,0.25,10
Clc1ccc(c(c1)Cl)NS(=O)(=O)c1cccc2c1nccc2,,0,0.8947368421052632,0.0,0.8947368421052632,8
CC(C(=O)Nc1ccccc1)C,,0,0.26473996984774995,0.23526003015225008,0.5,92
CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C,,0,0.5010610958485503,0.13893890415144988,0.64,9
CNC(=O)CSP(=S)(OC)OC,,0,0.37901756769273515,0.19241100373583622,0.5714285714285714,6
O1C2C1c1cscc1-c1c2csc1,,1,0.0,1.0,1.0,3
C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@@H](OC1=O)CC3,,1,0.0,1.0,1.0,4
CN(CCNC(=O)c1cccc2c1nc1ccccc1c2N)C,,1,0.21145266831181658,0.5885473316881835,0.8,9
O[C@@H]1C=Cc2c(C1)cc1c3c2ccc2c3c(cc1)ccc2,,1,0.0,1.0,1.0,5
OC1CC2(C)C(C(C1O)(C)C(=O)O)CCC1(C2CC=C2C1(C)CCC1(C2CC(C)(C)CC1)C(=O)O)C,,0,1.0,0.0,1.0,2
COc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)O,,1,0.2473097576404017,0.7526902423595984,1.0,10
O=Cc1ccccc1,,0,0.625,0.0,0.625,2
Nc1ccc(cc1)N(c1ccc2c(c1)cccc2)c1ccc2c(c1)cccc2,,1,0.05200264740750439,0.7257751303702734,0.7777777777777778,13
Nc1ccc2c(c1C(C)(C)C)cccc2,,1,0.10698220686619231,0.426351126467141,0.5333333333333333,396
c1ccc(cc1)N(c1ccccc1)c1ccccc1,,1,0.1043459077873373,0.228987425545996,0.3333333333333333,48
ClCC(=C)Cl,,,,,,0
N#CC(O)(C)C,,,,,0.375,1
CC(=O)CCC1C2C1(C)CC1C(C2)C(=C)C(=O)O1,,0,0.1981810329497244,0.13515230038360895,0.3333333333333333,6
OC(=O)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O,,0,0.7234042553191489,0.2765957446808511,1.0,3
Cc1ccc(c(c1)C)N,,1,0.0,0.7,0.7,5
CC1=NNC(=O)N(C1)N,,,,,0.25,1
O=CC1=C[C@@]2(O)CC(CC2[C@]23[C@@]1(C2)[C@H](O)OC3=O)(C)C,,1,0.0,0.6086956521739131,0.6086956521739131,4
OC(=O)COc1ccc(cc1Cl)Cl.CC(N)C,,0,0.7857142857142857,0.0,0.7857142857142857,6
CC/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,,1,0.0,1.0,1.0,10
CCN(CC(C1=CC(=O)/C(=N#N)/C=C1)O)N=O,,1,0.0,0.5652173913043478,0.5652173913043478,7
CNC(=O)N(c1nc2c(s1)cccc2)C,,0,0.23012643048829393,0.06399121657052963,0.29411764705882354,10
O=C1CCCN1c1ncc(s1)[N+](=O)[O-],,1,0.05412141410402897,0.3458785858959711,0.4,6
NCC(=O)Nc1ccccc1,,0,0.45513538341750676,0.433753505471382,0.8888888888888888,90
CC(=C)C(=O)OCCO,,0,0.7777777777777778,0.0,0.7777777777777778,6
CCC(c1ccc(cc1)C[N+](C)(C)C)CC(c1cccc(c1)C(CC)C)C,,0,0.372443024827361,0.05612840374406752,0.42857142857142855,12
NNc1nncc2c1cccc2,,1,0.0,0.7,0.7,2
O=C=NC1CCCCC1,,0,0.37500000000000006,0.0,0.375,3
CC(C(=O)OC)CN=N#N,,0,0.14042733966895335,0.10957266033104662,0.25,11
Clc1ccc(cc1)c1nc2n(c1[N+](=O)[O-])CCS2,,1,0.0,0.6842105263157895,0.6842105263157895,2
CC/C=C/[C@H](C=O)CC,,0,0.2727272727272727,0.0,0.2727272727272727,2
C=CC(=C)C,,0,0.2041993539455468,0.06852791878172589,0.2727272727272727,4
CC([N+](=O)[O-])(Cl)C,,1,0.08445945945945947,0.16554054054054057,0.25,9
N#CCCC(=O)/C=C/c1ccc(cc1)C(=O)O,,0,0.25717009467135155,0.09282990532864842,0.35,28
c1ccc(cc1)c1ccc(cc1)OC[C@@H]1OC1,,1,0.0,1.0,1.0,10
O=C1CCc2c1c1ccc3c(c1cc2)cccc3,,0,0.5677084357728694,0.27844541038097675,0.8461538461538461,3
ClCCOCCCl,,1,0.1083131067961165,0.19168689320388346,0.3,5
COc1c2c(OC3C2C=CO3)cc2c1c(=O)c1c(o2)ccc(c1OC)Cl,,0,0.5185185185185186,0.48148148148148157,1.0,3
C/C=C/C=C/C=O,,1,0.0,1.0,1.0,2
COC(=O)C1OC1c1ccccc1,,0,0.5127348312619978,0.10264978412261762,0.6153846153846154,35
[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2cccc3ccc1[N+](=O)[O-],,1,0.03306208098935097,0.966937919010649,1.0,99
ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,,0,0.6190476190476191,0.0,0.6190476190476191,6
Cc1ccc2c(c1)c(N)sn2,,1,0.2192796357825207,0.24738703088414596,0.4666666666666667,63
O=CNc1ccc(cc1)Oc1ccc(cc1Cl)Cl,,1,0.0,0.8,0.8,2
Cc1nsc(c1)N.Cl,,,,,0.875,1
C/C=C/Cl,,1,0.0,0.2857142857142857,0.2857142857142857,3
OCC(C(C(C1SCCN1N=O)O)O)O,,0,0.55,0.44999999999999996,1.0,3
OC(=O)c1cc(O)c2c(n1)c(O)ccc2,,1,0.2604865595420987,0.406180107124568,0.6666666666666666,64
OCc1ccc(cc1)Cl,,0,0.3117547379263197,0.1326897065181247,0.4444444444444444,135
CCNC(=N)N([N+](=O)[O-])N=O,,1,0.0,0.375,0.375,8
NC(=O)c1c(F)c(F)ccc1C(F)(F)F,,0,0.5333333333333333,0.0,0.5333333333333333,10
OCCNc1ccc(cc1[N+](=O)[O-])N,,1,0.0,0.6875,0.6875,4
COC(=O)C(Cl)Cl,,0,0.2932136262027408,0.0817863737972592,0.375,11
OC(=O)O.[K+].[K+],,0,0.6666666666666666,0.0,0.6666666666666666,5
OC(=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,,1,0.0,0.8499999999999999,0.85,8
[O-][N+](=O)c1cccc2c1nsc2,,1,0.07783164092994681,0.42216835907005323,0.5,465
BrC(C(Br)(Br)Br)Br,,,,,,0
O[C@@H]1CC=Cc2c1cc1ccc3c4c1c2ccc4ccc3,,1,0.0,1.0,1.0,5
CN(CCN(c1ccccn1)Cc1ccccc1)C,,0,0.7777777777777778,0.0,0.7777777777777778,7
OC[C@H]1CO1,,1,0.0,0.7142857142857143,0.7142857142857143,4
OC(=O)CNC(=O)c1ccc(cc1)[N+](=O)[O-],,1,0.09150288609584756,0.44183044723748577,0.5333333333333333,383
ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)c1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CC,,0,0.9000000000000001,0.0,0.9,2
OCCN(c1ccc(cc1)N=Nc1ccc(cc1)C)CCO,,0,0.5220500595947557,0.22794994040524433,0.75,4
Nc1ccc2c(c1)ccc1c2ccc2c1cccc2,,1,0.08722780644813263,0.9127721935518672,1.0,20
CCC(COC(=O)c1ccccc1C(=O)O)CCC(=O)C,,0,0.65,0.0,0.65,3
Clc1cc(ccc1Cl)NS(=O)(=O)c1cccc2c1nccc2,,0,0.8947368421052632,0.0,0.8947368421052632,8
CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,,0,0.5294117647058824,0.0,0.5294117647058824,2
CCOC(=O)[C@H](Br)C,,0,0.6380096194596723,0.3619903805403277,1.0,34
c1ccc2c(c1)cc(cc2)OC[C@H]1CO1,,1,0.0,1.0,1.0,9
OS(=O)(=O)c1ccc2c(c1)c(N=Nc1ccc(c(c1)C(=O)O)O)ccc2N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,,0,0.5259556791753027,0.4740443208246971,1.0,14
ClC(C(=O)Nc1snc2c1cc(C)cc2)Cl,,1,0.3288888888888889,0.3377777777777778,0.6666666666666666,4
OC1C=Cc2c(C1O)cc1c(c2)c2ccccc2cc1C,,1,0.07508902698177254,0.9249109730182274,1.0,25
CCCCCCCCCCC,,0,1.0,0.0,1.0,6
[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,,1,0.0,0.7272727272727273,0.7272727272727273,4
FC[C@H]1CO1,,1,0.0,0.3333333333333333,0.3333333333333333,17
CCOC(=O)OC(c1ccnc2c1cc(OC)cc2)C1CC2CCN1CC2C=C,,0,1.0,0.0,1.0,5
Cc1cc(O)c2c(c1)C(=O)C(=CC2=O)c1c(C)cc2c(c1O)C(=O)C=CC2=O,,1,0.2824404964365751,0.38422617023009153,0.6666666666666666,16
OS(=O)(=O)O.O=CN1c2cc(OC)c(cc2[C@]23[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(=O)C)[C@]1([C@@H]3[N@@](CC2)CC=C1)CC)[C@]1(C[C@H]2C[N@@](CCc3c1[nH]c1c3cccc1)C[C@](C2)(O)CC)C(=O)OC,,0,0.9473684210526315,0.0,0.9473684210526315,2
Oc1ccccc1Cl,,0,0.6666666666666666,0.0,0.6666666666666666,4
[O-]c1cccc2c1nccc2.[O-]c1cccc2c1nccc2.[Cu+2],,1,0.1619317296724197,0.29960673186604186,0.46153846153846156,122
O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O,,0,1.0,0.0,1.0,3
Nc1cccc(c1)Cl,,1,0.20594576194258485,0.5440542380574152,0.75,7
CSCC(C(=O)O)NC(=O)C(SC)(C)C,,0,0.7142857142857143,0.0,0.7142857142857143,2
[O-][N+](=O)c1cc(ccc1c1ccccc1)[N+](=O)[O-],,1,0.02928937581723392,0.8873772908494327,0.9166666666666666,95
Cc1cn2c(s1)nc(c2[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.65,0.65,2
[O-]Cl.[Na+],,,,,,0
Fc1ccc(cc1)C(=O)[C@H]1O[C@@H]1c1ccccc1,,0,0.7249444615364289,0.2750555384635711,1.0,13
[O-][N+](=O)c1cc(ccc1C(=O)O)[N+](=O)[O-],,1,0.0,0.7692307692307693,0.7692307692307693,7
NC(=S)N,,0,0.4,0.0,0.4,3
COc1cc(ccc1N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O)c1ccc(c(c1)OC)N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O,,0,0.5098039215686275,0.4901960784313726,1.0,4
O=C(c1ccc(cc1)C(C)(C)C)ON(C(=O)c1ccccc1)OCc1ccccc1,,1,0.0,0.8235294117647058,0.8235294117647058,9
COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O,,1,0.0,0.8648648648648649,0.8648648648648649,9
CCCC[C@H](COC(=O)C(=C(c1ccccc1)c1ccccc1)C#N)CC,,0,0.4050581654312019,0.015994466147745443,0.42105263157894735,48
ClCCN(C)C,,1,0.20335587277736036,0.4633107938893063,0.6666666666666666,8
COC1C(COC2OC(CO)C(C(C2O)O)O)OC(C(C1O)O)COCC1C(CO)OC(C(C1O)O)CC,,0,0.3232280996315439,0.09782453194740338,0.42105263157894735,20
[O-][N+](=O)c1ccc2c(c1)c(cc1c2cccc1[N+](=O)[O-])[N+](=O)[O-],,1,0.032256520035809796,0.9677434799641901,1.0,83
O=C1c2ccccc2-c2c1c1c(cc2)ccc2c1cccc2,,1,0.4463880832520475,0.5536119167479525,1.0,14
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1)Cl)Oc1ncc(cc1Cl)C(F)(F)F,,0,0.4303396253889971,0.033946088896717186,0.4642857142857143,11
Cc1cc(=O)[nH]o1,,,,,,0
Nc1scc(n1)c1cccnc1,,1,0.16851812003693592,0.33148187996306405,0.5,25
OC(=O)c1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C(=O)O,,0,0.6521739130434783,0.0,0.6521739130434783,2
Cl/C=C(/c1cc(Cl)c(cc1Cl)Cl)\OP(=O)(OC)OC,,0,0.40270501443387147,0.0972949855661285,0.5,10
Cc1ccc2c(c1)cc1c(c2)cccc1,,1,0.1354244958870283,0.7534643930018606,0.8888888888888888,26
CN1C[C@@H](c2ccccc2)c2c(C1)c(N)ccc2,,1,0.3009762741522401,0.5115237258477598,0.8125,35
Cc1ccc2c3c1CCc3c1c(-c3ccccc3[C@H]3[C@@H]1O3)c2,,1,0.0,1.0,1.0,16
c1ncn[nH]1,,0,0.2229965156794425,0.0627177700348432,0.2857142857142857,5
COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)OC1CC(O)C(C(O1)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O,,1,0.0,0.8888888888888888,0.8888888888888888,9
Cc1cc2c(C)cccc2c2c1c1ccccc1cc2,,1,0.157742389564684,0.742257610435316,0.9,63
CCS(=O)(=O)CCn1c(C)ncc1[N+](=O)[O-],,1,0.0723635132168582,0.42763648678314176,0.5,9
CN(c1ccc(cc1)C(=O)c1ccc(cc1)N(C)C)C,,1,0.15743041521296064,0.34256958478703936,0.5,96
Clc1ccc(cc1)S(=O)O,,0,0.2732152992092271,0.1017847007907729,0.375,59
N#N=NCC(C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C,,1,0.0,0.5882352941176471,0.5882352941176471,3
CCC(CO)(CO)CO,,0,0.2416834183173171,0.0916499150160162,0.3333333333333333,18
O=C(c1c(C)nn(c1F)C)Nc1ccccc1C(=O)C,,0,0.40733297769891613,0.07414850378256534,0.48148148148148145,11
CCN(c1ccc(cc1)[N+]#N)CC,,1,0.19260527794447732,0.3073947220555227,0.5,28
[O-]/[N+](=N\c1ccc2-c3c(Cc2c1)cccc3)/c1ccc2-c3c(Cc2c1)cccc3,,1,0.48387096774193555,0.5161290322580646,1.0,3
O=C1C=Cc2c3c1cccc3ccc2,,1,0.33333333333333337,0.3939393939393939,0.7272727272727273,4
COc1cc2N(C)C3C4(c2cc1C1(CC2CN(CCc5c1[nH]c1c5cccc1)CC(C2)(O)CC)C(=O)OC)CCN1C4C(C(C3(O)C(=O)OC)OC(=O)C)(CC)C=CC1,,0,0.9464285714285714,0.0,0.9464285714285714,2
ONc1ccc2-c3c(Cc2c1)cccc3,,0,0.2744868035190616,0.2709677419354839,0.5454545454545454,2
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,,1,0.020497189754621798,0.28562525922497006,0.30612244897959184,27
CC(Cl)Cl,,,,,0.25,1
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,,0,1.0,0.0,1.0,4
Brc1ccc(cc1)/C=C/C(=O)c1ccccc1,,0,1.0,0.0,1.0,12
O=C1c2ccccc2-c2c3c1ccc1-c4ccccc4C(=O)c(c31)cc2,,1,0.3231617496527485,0.5768382503472513,0.9,14
O=C(c1ccc(cc1)Cl)NCOC(=O)C,,1,0.2639326582311515,0.2694006751021818,0.5333333333333333,27
Oc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,,1,0.2294242740594672,0.6705757259405328,0.9,39
Oc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)CCO3,,0,1.0,0.0,1.0,8
OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+].[Na+],,0,1.0,0.0,1.0,4
COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)O)C,,1,0.42926941337404795,0.5707305866259521,1.0,103
Cc1ccc(c(c1)O)NS(=O)(=O)N(C)C,,0,0.30640455856428067,0.160262108102386,0.4666666666666667,34
[O-][N+](=O)c1cccc2c1oc(=O)c1c2cccc1,,1,0.0,0.7058823529411765,0.7058823529411765,2
[O-][N+](=O)c1cccc2c1oc1c2cccc1,,1,0.0,0.7142857142857143,0.7142857142857143,4
[O-][N+](=O)c1ccc2c(c1)c(=O)[nH][nH]c2=O,,1,0.0,0.5384615384615384,0.5384615384615384,4
CN(CCNC(=O)c1cccc2c1nc1ccccc1n2)C,,1,0.16309785592651121,0.6146799218512666,0.7777777777777778,8
ClC[Si](C=C)(C)C,,,,,,0
OC(=O)C(CCS(=O)(=N)C)N,,0,0.7648060201787739,0.23519397982122614,1.0,29
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,,0,0.9166666666666666,0.0,0.9166666666666666,5
[O-]S(=O)(=O)[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-],,0,1.0,0.0,1.0,2
NCCN,,1,0.21374045801526717,0.2862595419847328,0.5,8
CN(C(=O)Nc1cc(Cl)cc(c1)Cl)C,,0,0.5558923834785904,0.13641530882910194,0.6923076923076923,5
N1CCN(CC1)c1ccccc1,,1,0.1918915498709082,0.2525528945735362,0.4444444444444444,28
[O-][N+](=O)c1cc(cc(c1O)[N+](=O)[O-])C(F)(F)F,,1,0.2336314513517758,0.3048300871097626,0.5384615384615384,117
[O-][N+](=O)c1ccc(c(c1)C)N,,1,0.056724236719325534,0.6932757632806745,0.75,12
Clc1cnn(c(=O)c1Cl)S(=O)(=O)c1ccccc1,,0,0.8,0.0,0.8,3
CC(Cl)C,,1,0.08536585365853658,0.24796747967479674,0.3333333333333333,7
OC[C@H]1O[C@@H](O[C@]23C[C@H](C(=O)[C@H]3[C@](C3(C(=C2)C)CC3)(C)O)C)[C@H]([C@H]([C@@H]1O)O)O,,1,0.17511227225861786,0.24349237890417283,0.4186046511627907,8
Nc1ccc(cc1)/C=C/c1cccc(c1)N,,1,0.0,0.875,0.875,6
O=C(N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)COc1ccccc1.[K+],,0,0.5652173913043478,0.0,0.5652173913043478,3
[O-][N+](=O)c1ccccc1/C=C/c1ccccn1,,1,0.09300114903545846,0.32805148254348887,0.42105263157894735,276
c1ccc2-c3c([C@@H]4[C@H](c2c1)N4)c1ccccc1c1c3cccc1,,1,0.0,0.8181818181818182,0.8181818181818182,10
ClCCN(CCCl)CCCl,,1,0.0,0.5,0.5,4
CCOC(=O)c1cccc2c1nccc2,,0,0.6666666666666666,0.0,0.6666666666666666,3
[O-][N+](=O)c1ccc2c(c1)CCN2,,1,0.13473931000316644,0.6344914592276029,0.7692307692307693,471
OCC1OC(Oc2cc(C)ccc2NS(=O)(=O)N(C)C)C(C(C1O)O)O,,1,0.21985495618101317,0.22458948826343125,0.4444444444444444,18
Nc1cc(ccc1c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-],,1,0.023494173495826224,0.7457365957349429,0.7692307692307693,30
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
Clc1ccc(c(c1)Cl)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,,0,0.7647058823529411,0.0,0.7647058823529411,3
OC1C(O)C=Cc2c1cc1ccc3c4c1c2ccc4ccc3O,,1,0.04293647600313869,0.6792857462190836,0.7222222222222222,17
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,,0,0.68,0.0,0.68,25
O=C(N(C)C)Nc1ccc(cc1)C(C)C,,0,0.7142857142857143,0.0,0.7142857142857143,3
CCCCOCN(c1c(CC)cccc1CC)C(=O)CCl,,1,0.312625250501002,0.31895369686741903,0.631578947368421,2
N#Cc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],,1,0.09389796955672668,0.7632448875861305,0.8571428571428571,11
CCCCCN,,0,0.84,0.15999999999999998,1.0,5
COc1cc(cc(c1OC)OC)C(=O)OCCCN1CCCN(CC1)CCCOC(=O)c1cc(OC)c(c(c1)OC)OC,,0,0.26993251747279023,0.04824930070902794,0.3181818181818182,12
OC(=O)/C=C(\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C)/C,,,,,0.3,1
CC(C(=O)N(Cc1ccccc1)C)Br,,1,0.1245361385191704,0.37546386148082966,0.5,31
[O-][N+](=O)c1cccc(c1)[N+](=O)[O-],,1,0.13695449138601312,0.720188365756844,0.8571428571428571,39
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,,0,0.8947368421052632,0.0,0.8947368421052632,14
COc1ccc2c(c1)ccc(c2)CCC(=O)C,,1,0.1902419874006992,0.33607380207298504,0.5263157894736842,82
COc1ccc(cc1)N=[N+](c1ccc(cc1)OC)[O-],,1,0.3724137931034483,0.6275862068965518,1.0,5
[O-][N+](=O)c1ccccc1C(=O)O,,1,0.0,0.6666666666666666,0.6666666666666666,9
Cc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2,,0,0.9444444444444444,0.0,0.9444444444444444,8
O=Cc1ccccc1Cl,,0,0.7,0.0,0.7,4
Oc1ccc(c(c1)O)/N=N/c1ccc(cc1)[N+](=O)[O-],,0,0.5972566203086302,0.4027433796913698,1.0,4
Nc1ccccc1O,,1,0.22510422614302686,0.4415624405236398,0.6666666666666666,226
CCOC(=O)c1ccccc1c1c2-c(oc3c1cc(C)c(c3)NCC)cc(=NCC)c(c2)C,,0,0.740199839924844,0.259800160075156,1.0,9
Ic1ccc(cc1)[n+]1nc(nn1c1ccc(cc1)[N+](=O)[O-])c1ccccc1,,1,0.08002301883338057,0.4493887458725018,0.5294117647058824,487
c1ccc(cc1)Nc1ccc2c(c1)cccc2,,1,0.13291139240506328,0.8670886075949368,1.0,8
OC1C=Cc2c(C1O)ccc1c2cc2C(O)C(O)c3c(-c2c1)cccc3,,1,0.031262008653319594,0.7465157691244583,0.7777777777777778,28
OC(=O)/C=C\C(=O)O.[Na+].[Na+],,0,0.75,0.0,0.75,3
BrCc1c2ccc3c(c2cc2c1cccc2)cccc3,,1,0.0,0.9,0.9,12
CC(COC(=O)CCCCC(=O)OCC(C)C)C,,0,0.4527231880805317,0.0472768119194683,0.5,40
Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O,,0,1.0,0.0,1.0,2
N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1,,1,0.07870204414195808,0.8443748789349651,0.9230769230769231,12
[O-][N+](=O)c1cccc2c1c(ccc2)[N+](=O)[O-],,1,0.03441514305413612,0.783766675127682,0.8181818181818182,78
OCCN(c1ccc(cc1O)[N+](=O)[O-])CCO,,1,0.0,0.5714285714285714,0.5714285714285714,2
ClC1=C(Cl)C(=O)C(=C(C1=O)Cl)Cl,,0,0.375,0.0,0.375,2
COC(=O)C(Cc1ccc(cc1)Cl)N,,0,0.23878878872815387,0.07700068495605657,0.3157894736842105,43
OCc1c2cc(C)ccc2nc2c1ccc1c2cccc1,,1,0.2070331618416739,0.6164962499230319,0.8235294117647058,13
COP(=S)(SCC(=O)N(C=O)C)OC,,0,0.4117647058823529,0.0,0.4117647058823529,3
COc1ccc(c(c1)O)C(=O)c1ccccc1O,,1,0.3588180735259481,0.564258849550975,0.9230769230769231,252
CC(=CC1C(C1(C)C)C(=O)O)C,,0,0.7038042775493315,0.29619572245066855,1.0,9
[O-][N+](=O)c1ccc(o1)/C(=N/O)/N,,1,0.0,1.0,1.0,64
Nc1[nH]ccc2-c1c1ccccc1n2,,1,0.09598025149661502,0.3706864151700517,0.4666666666666667,201
[O-][N+](=O)c1ccccc1N,,1,0.20094420639052413,0.6879446824983647,0.8888888888888888,20
O=C(C(C)C)Nc1snc2c1cccc2,,0,0.4648364274052126,0.20183023926145408,0.6666666666666666,7
C/C=C\C=C,,1,0.16692913385826771,0.2330708661417323,0.4,7
CCCCCCCCCCCCCCCCCCO,,0,0.9260780287474332,0.07392197125256673,1.0,8
ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)Cc1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl,,0,0.7083333333333334,0.0,0.7083333333333334,2
OCC12SSC3(N(C1=O)C1C(O)C=CC=C1C3)C(=O)N2C,,,,,1.0,1
N#C/C(=C\C=C\c1ccccc1)/c1ccc(cc1)Cl,,0,0.3717563834242192,0.25324361657578076,0.625,47
[CH2]OC1C(=C(O)C=C([C]1C(=O)c1c(OC)ncc(c1C)Cl)C)OC,,,,,0.2647058823529412,1
Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,,0,0.4731428571428571,0.38399999999999995,0.8571428571428571,2
O=Nn1cc(c2c1cccc2)CC(C(=O)O)O,,1,0.0,1.0,1.0,2
CCCC(=O)OCc1ccccc1[N+](=O)[O-],,0,0.5389084736910825,0.18331374853113988,0.7222222222222222,4
O/N=c\1/[nH]c2c(n1C)ccc1c2nc(C)cn1,,1,0.19191919191919193,0.36363636363636365,0.5555555555555556,3
CN(CCNC(=O)c1ccc2c(n1)c1ncccc1cc2)C,,1,0.11656240645341542,0.30010426021325126,0.4166666666666667,73
Nc1c(C)cccc1N,,1,0.12507817385866166,0.5415884928080049,0.6666666666666666,5
Cc1ccc2-c3c(Cc2c1)cc(cc3)C,,0,0.4232858460592395,0.21307779030439683,0.6363636363636364,3
c1ccc(cc1)Nc1ccccc1,,1,0.2978723404255319,0.7021276595744681,1.0,3
Nc1ccc2c(c1)nc1c(n2)c(N)ccc1,,1,0.12841307703100888,0.6715869229689911,0.8,7
ClCc1cccc(c1)N=Nc1ccc(cc1)N(C)C,,1,0.32263322191220745,0.6773667780877924,1.0,11
CCc1cccc2c1nccc2,,1,0.2550213577756465,0.3603632576089689,0.6153846153846154,165
[O-][N+](=O)c1ccc2c(c1)oc(=O)c1c2cccc1,,1,0.0,0.8235294117647058,0.8235294117647058,2
Oc1ccc2c(c1)cccn2,,1,0.39340644550466897,0.42477537267714927,0.8181818181818182,5
CSCC[C@H]1NC(=O)[C@H](CCCNC(=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)CCCNC(=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)CCCNC(=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)CCCNC(=N)N)CCCNC(=N)N)CO)CO,,0,1.0,0.0,1.0,7
Sc1ccc(cc1)[N+](=O)[O-],,1,0.14927803712951906,0.47572196287048096,0.625,4
Cc1ccc2-c3c(C(c2c1)C)cc(cc3)C,,1,0.0,0.7272727272727273,0.7272727272727273,8
CCCCCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F,,0,1.0,0.0,1.0,2
C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N@@]3[C@H]2[C@@H](OC1=O)CC3,,0,0.5604965910247278,0.4395034089752722,1.0,4
OC(=O)[C@@H]1CSCN1,,0,0.1706525839305922,0.10207468879668051,0.2727272727272727,8
N1CC1,,0,0.5945945945945945,0.4054054054054054,1.0,10
Cc1ccc2c3c1CCc3c1c(-c3ccccc3[C@H]3[C@@H]1N3)c2,,1,0.0,1.0,1.0,10
O1C[C@@H]1COc1ccc(cc1)Cc1ccccc1,,1,0.0,1.0,1.0,11
Nc1ccc(cc1)Oc1ccc(c(c1)N)N,,1,0.0,0.6666666666666666,0.6666666666666666,2
COc1ccc(cc1)CCC1OC1,,1,0.0,1.0,1.0,6
CN(CC[C@H](c1ccccn1)c1ccccc1)C,,0,0.8125,0.0,0.8125,2
CCOP(=O)(SCCN(C(C)C)C(C)C)C,,,,,,0
[O-][n+]1cccc2c1cccc2,,1,0.1450961733216898,0.39336536513984866,0.5384615384615384,107
[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4cc(c3)[N+](=O)[O-],,1,0.0,0.8888888888888887,0.8888888888888888,38
OCC([N+](=O)[O-])(CO)Br,,0,0.17636508569151055,0.12363491430848943,0.3,5
OCC(C(c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl,,0,0.6,0.0,0.6,2
O=C1CCC2(C(=C1)C(C)CC1C2CCC2(C1CCC2(OC(=O)C)C(=O)C)C)C,,0,1.0,0.0,1.0,2
OCCOCCOC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C,,0,0.6538461538461539,0.0,0.6538461538461539,4
Oc1n(/N=C/c2ccc(cc2)c2ccccc2)nnc2-c1nc1c2cccc1,,1,0.0,0.9444444444444444,0.9444444444444444,9
CO[C@H]([C@H]1Cc2cc3cc(O[C@H]4C[C@H](O[C@H]5C[C@H](O)[C@H]([C@@H](O5)C)OC)[C@@H]([C@@H](O4)C)OC(=O)C)c(c(c3c(c2C(=O)[C@H]1O[C@H]1C[C@H](O[C@@H]2C[C@H](O[C@@H]3O[C@@H](C)[C@H]([C@@](C3)(C)O)OC(=O)C)[C@@H]([C@@H](O2)C)O)[C@@H]([C@@H](O1)C)O)O)O)C)C(=O)[C@@H]([C@@H](O)C)O,,,,,1.0,1
O=NN(C(C(=O)O)C)CC1(O)CCC(C(C1O)O)O,,0,0.6666666666666666,0.0,0.6666666666666666,3
COc1c2cc3OCOc3cc2nc2c1cco2,,1,0.1321629678701557,0.7428370321298444,0.875,6
Oc1cccc2c1c1ccccc1c1c2cc2ccccc2c1,,1,0.29261953037131117,0.7073804696286888,1.0,29
[O-]S(=O)(=O)[O-].[Cu+2].O.O.O.O.O,,0,0.6666666666666666,0.0,0.6666666666666666,2
BrC(=C)C=O,,1,0.07537688442211055,0.2579564489112227,0.3333333333333333,4
O=CC1C=COC=C1,,,,,0.2222222222222222,1
[O-]P([O-])[O-].[K+].[K+].[K+],,,,,,0
NCCNCC,,1,0.16666666666666666,0.5,0.6666666666666666,4
CN1CCNCC1,,0,0.43116490166414523,0.16883509833585478,0.6,12
CCOC1=CC(=O)C(=CC1=O)NC(=O)C,,0,0.2777777777777778,0.0,0.2777777777777778,3
c1ccc2c(n1)c1[nH]ccc1cc2,,1,0.27991956005832846,0.5772232970845286,0.8571428571428571,7
Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,,0,0.4074074074074074,0.0,0.4074074074074074,33
Oc1cccc2c1c(cc1c2c2c([nH]1)ccc1c2cccc1)[N+](=O)[O-],,1,0.07292357230798371,0.7165501119025427,0.7894736842105263,11
BrC(Br)Br,,,,,,0
ONc1ccccc1c1ccccc1,,1,0.21428571428571427,0.45238095238095233,0.6666666666666666,3
Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O,,1,0.42001556258647355,0.4623373785899971,0.8823529411764706,10
Cc1ccc2-c3c([C@H](c2c1)C)cccc3,,1,0.0,0.8181818181818183,0.8181818181818182,8
CC(Nc1nc(N)nc(n1)Cl)C,,0,0.8,0.0,0.8,5
O=C(N(C)C)Nc1ccc(cc1)C(O)(C)C,,0,0.44161977684872133,0.028968458445396326,0.47058823529411764,21
ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,,0,0.32621059932822954,0.12833485521722499,0.45454545454545453,77
CCOC(=O)CC(C)C,,0,0.4125829540820676,0.13287159137247784,0.5454545454545454,46
[O-][N+](=O)c1nc2c(n1C)ccc1c2cccn1,,1,0.0,0.631578947368421,0.631578947368421,3
CCCCN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,1.0,1.0,3
C[C@H](CN)O,,0,0.3801626432733559,0.04840878529807261,0.42857142857142855,14
CCCO,,0,0.3499286449771483,0.15007135502285168,0.5,26
Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O.[Na+].[Na+],,0,0.9411764705882353,0.0,0.9411764705882353,4
CN(CCN(c1ccccn1)Cc1ccc(cc1)O)C,,0,0.7499999999999999,0.0,0.75,5
Nc1ccc2c3c1ccc1c3c(cc2)ccc1,,1,0.08103999376315585,0.7939600062368443,0.875,18
CCCCNCC,,0,0.7142857142857143,0.0,0.7142857142857143,3
OCC1NC(Cc2c1[nH]c1c2cccc1)C(=O)O,,0,1.0,0.0,1.0,6
COc1nsc2c1cc(OC[C@H]1CO1)cc2,,1,0.0,1.0,1.0,7
Nc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],,1,0.028346414546703107,0.7898354036351151,0.8181818181818182,60
OCC1OC(OC23CC(C(=O)C3C(C3(C(=C2)C)CC3)(C)O)C)C(C(C1O)O)O,,1,0.17511227225861786,0.24349237890417283,0.4186046511627907,8
CCCCCCCOc1ccccc1NC(=O)OC(CN(CC)CC)C,,0,0.9545454545454546,0.0,0.9545454545454546,3
CC1=Nc2c(C1(C)C)cccc2,,,,,,0
ICI,,,,,,0
Nc1nc2-c3cccnc3CCc2s1,,1,0.2997275204359673,0.3113835906751438,0.6111111111111112,2
Nc1cc(N)c(cc1N=Nc1ccc(cc1)S(=O)(=O)O)C,,1,0.0,0.6470588235294118,0.6470588235294118,2
CC(=O)Oc1cccc2c1nccc2,,1,0.19494735470736219,0.33838597862597114,0.5333333333333333,120
[O-][N+](=O)c1ccc2c(c1)ccc1c2cc2ccc3c(c2c1)cccc3,,1,0.04453183774972833,0.8721348289169384,0.9166666666666666,72
Nc1ccc(cc1)/C=C/c1cccc(c1)Cl,,1,0.0,0.8181818181818181,0.8181818181818182,5
CC(=O)OCCOCCOCCOC(=O)C,,1,0.0,0.7777777777777779,0.7777777777777778,2
ClCCN(c1ccc(c2c1oc(c2)[N+](=O)[O-])OC)CCCl,,1,0.0,0.6363636363636364,0.6363636363636364,2
NC(C(=O)O)CN=N#N,,1,0.2489065712353878,0.2965479742191575,0.5454545454545454,35
N#Cc1ccc(cc1)C,,0,0.41271065257926526,0.3650671251985126,0.7777777777777778,117
COc1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-],,1,0.0,0.7916666666666666,0.7916666666666666,14
OCCN1CN(CCO)CN(C1)CCO,,0,0.41998877035373383,0.08001122964626614,0.5,12
ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2cccc1)CC,,1,0.0,0.9523809523809523,0.9523809523809523,10
[O-][N+](=O)c1ccc2c(c1)oc1c2cccc1,,1,0.0,0.846153846153846,0.8461538461538461,7
Clc1cccc2c1oc1c2cccc1,,1,0.3247863247863248,0.3418803418803419,0.6666666666666666,4
Nc1ccc2c(n1)[nH]c1c2cccc1,,1,0.13217781162840145,0.4928221883715986,0.625,139
CCCCN(CCO)N=O,,1,0.0,0.7,0.7,10
OC(=O)c1cccc2c1snn2,,0,0.5333333333333333,0.0,0.5333333333333333,2
O=Nc1cc2OCOc2cc1O,,0,0.35521101113967446,0.061455655526992295,0.4166666666666667,5
O[C@@H]1CC[C@]2([C@H](C1)CC[C@H]1[C@H]2CC(=O)[C@@]2([C@@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C,,0,0.8374127941350361,0.16258720586496392,1.0,11
N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)ccc(c1)N=N#N,,1,0.10834354581048557,0.7964183589514193,0.9047619047619048,11
ClCCNCCCNc1c2ccccc2nc2c1cccc2OC,,1,0.0,0.75,0.75,8
Nc1ccn(c(=O)n1)C1C=C(C(C1O)O)CO,,0,0.8744186046511628,0.12558139534883722,1.0,5
CN(N=Nc1ccc(cc1)Cl)C,,1,0.0,1.0,1.0,2
COC(=O)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2,,1,0.0,0.7222222222222222,0.7222222222222222,2
O=Nc1ccc(cc1C)OP(=S)(OC)OC,,1,0.1948702214119371,0.30512977858806295,0.5,18
[O-][N+](=O)c1cccc2c1nc1c(n2)cccc1[N+](=O)[O-],,1,0.19090909090909092,0.8090909090909091,1.0,7
Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,,0,0.7142857142857143,0.0,0.7142857142857143,2
ONc1cccc(c1C)C,,1,0.0,0.7,0.7,2
Nc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],,1,0.0,0.7777777777777778,0.7777777777777778,16
BrCCOC(=O)CC(C(=O)OCCBr)O,,1,0.20427866154690072,0.4320849748167357,0.6363636363636364,7
COc1cc(/N=N/c2ccccc2)ccc1N,,1,0.0,1.0,1.0,4
OCC1OC(C(C1O)O)(CO)OC1OC(CO)C(C(C1O)O)O,,0,0.332246601382736,0.16775339861726404,0.5,31
OC[C@@]1(O)C[C@H](O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2I)O)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2,,1,0.036989360509440565,0.3732670497469697,0.41025641025641024,63
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,,1,0.14345991561181434,0.5365400843881857,0.68,5
C=CC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)OC(=O)C(O)C,,0,0.7096774193548386,0.0,0.7096774193548387,5
CCc1ccc(cc1)[N+](=O)[O-],,1,0.1332236842105263,0.6167763157894736,0.75,5
CC[C@]1(OCCc2c1[nH]c1c2cc(cc1CC)O)CC(=O)O,,0,0.5255465278453505,0.1827868054879829,0.7083333333333334,4
CC(=O)Oc1ccccc1C(=O)O,,0,0.3620705579550716,0.09946790358338996,0.46153846153846156,54
CCCCN(C[C@@H](CCO)O)N=O,,1,0.0,0.7142857142857143,0.7142857142857143,7
BrCC(=O)NCc1ccccc1,,1,0.20013757344573768,0.2998624265542623,0.5,38
ClCCOC(=O)c1[n+]([O-])nnc2c1n(C)c1c2cccc1,,1,0.0,0.7727272727272727,0.7727272727272727,18
CO[C@H]1C[C@H](OC[C@]2(C)C=CC=C3CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](CC=C2C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,,0,0.8113207547169812,0.0,0.8113207547169812,2
Nc1ccc(cc1)Oc1ccc(cc1Cl)Cl,,1,0.0,0.7692307692307693,0.7692307692307693,2
[O-][N+](=O)c1ccc2c(c1)cns2,,1,0.0,0.5714285714285714,0.5714285714285714,3
CNC(=S)N(C)C,,,,,0.42857142857142855,1
O=C1C(=O)C2(C(C1CC2)(C)C)C,,,,,1.0,1
[Mg+2].[Mg+2].[Mg+2].[P-3].[P-3],,0,0.3846153846153846,0.11538461538461539,0.5,3
OC[C@H]1O[C@@H](On2nc(c(c2)C(=O)Nc2ccccc2c2cc(F)c(c(c2)F)F)C(F)F)[C@@H]([C@H]([C@@H]1O)O)O,,0,0.53125,0.0,0.53125,6
O=C(c1cccc2c1oc(c1ccccc1)c(c2=O)C)OCCN1CCCCC1,,0,0.19748788570643905,0.02473433651578315,0.2222222222222222,9
ClCCCl,,,,,0.25,1
CN.Cl,,,,,0.6666666666666666,1
Cc1c(C)ccc(c1C)C,,1,0.34285714285714286,0.45714285714285724,0.8,2
C1CN=C(N1)c1ccc(cc1)c1[nH]c2c(c1)ccc(c2)C1=NCCN1,,1,0.171195652173913,0.2663043478260869,0.4375,7
CCCCCCCCCc1ccccc1C(OS(=O)(=O)O)CO,,0,0.33671456602089855,0.07505013986145433,0.4117647058823529,30
CNC(=O)c1cccnc1S(=O)(=O)N,,0,0.625,0.0,0.625,9
O1Cc2c(C1)cccc2,,0,0.4429082037700932,0.2237584628965735,0.6666666666666666,68
O=C(c1ccc(cc1)[N+](=O)[O-])[C@H]1O[C@@H]1c1ccccc1,,0,0.8212371134020618,0.17876288659793813,1.0,11
CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,,1,0.20362093396443684,0.2669673013296808,0.47058823529411764,55
CCOC(=O)CC(=O)CCl,,0,0.443925360801227,0.1394079725321063,0.5833333333333334,27
c1ccc(nc1)c1cccnc1,,1,0.2065063433801916,0.4298572929834447,0.6363636363636364,6
Oc1cccc(c1)Cl,,0,0.75,0.0,0.75,3
Clc1ccc2c(c1)cc1c(c2)cccc1,,0,0.875,0.0,0.875,2
COc1ccc2c(c1)nc([nH]2)N,,1,0.0,0.6428571428571429,0.6428571428571429,2
CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,,1,0.0,1.0,1.0,2
[N-]=[N+]=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cccc1,,1,0.07816676790590563,0.6718332320940943,0.75,10
COC(=O)C1=C(C)NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OC)C,,1,0.17244264424641964,0.4044804326766572,0.5769230769230769,225
OC1C(O)C=Cc2c1cccn2,,1,0.11278426512202998,0.4205490682113034,0.5333333333333333,55
CCCCOc1ccc(cn1)N=Nc1ccc(cc1)N(CC)CC,,1,0.20355590868309534,0.2726345675073808,0.47619047619047616,41
CCCCOB(OCCCC)OCCCC,,0,0.31162295352161035,0.06337704647838967,0.375,61
CC(C1c2cc(C(=O)C)c(cc2C(C1C)(C)C)C)C,,0,1.0,0.0,1.0,4
COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](O)C[C@@H](c1c(=O)o2)O)C=CO3,,1,0.0,0.8,0.8,7
ONc1oc(c(c1c1ccccc1)c1ccccc1)C(=O)OC,,0,0.631578947368421,0.0,0.631578947368421,2
OCc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O,,1,0.0,0.9333333333333333,0.9333333333333333,12
O=c1n(Cl)c(=O)n(c(=O)n1Cl)Cl,,,,,0.6666666666666666,1
CC[Si](CC)(Cl)Cl,,,,,,0
OC(=O)[C@@H]1N[C@@H](c2ccccc2)c2c(C1)c1ccccc1[nH]2,,0,0.5789473684210527,0.0,0.5789473684210527,5
Nc1cccc2c1C(=O)c1ccccc1C2=O,,1,0.0,1.0,1.0,12
OC1c2ccccc2-c2c(C1O)c(C)c1c(c2)cccc1,,0,0.45132743362831856,0.26295828065739574,0.7142857142857143,9
COC(=O)c1ccccc1N,,0,0.5083392652796425,0.10704535010497293,0.6153846153846154,12
COC(=O)C1O/C(=N\O)/C(=C1Cl)Cl,,,,,0.21739130434782608,1
ClC[C@@H]1[C@H](CCl)[C@@]2(C([C@@]1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl,,0,1.0,0.0,1.0,7
O=C1C=C(O)c2c(C1=O)cccc2,,1,0.0,1.0,1.0,3
CCOCCOC(=O)/C=C\c1ccc(cc1)OC,,0,0.7641077495098366,0.23589225049016335,1.0,48
[O-][n+]1cnc2c(c1N)[nH]cn2,,1,0.25492651055095594,0.7450734894490441,1.0,38
CC(CCOC(=O)C)C,,0,0.42715737980492646,0.11829716564961898,0.5454545454545454,33
OC[C@@H]1CO[C@H](O1)[C@@H](I)C,,1,0.19421590689701232,0.23435552167441623,0.42857142857142855,10
O=Nc1c(C)n(n(c1=O)c1ccccc1)C,,0,0.2671962311903698,0.20339200410374786,0.47058823529411764,7
O=C(c1c(O)cc(cc1O)C(=O)O)C1CC1,,0,0.34011730510908733,0.0444980795062973,0.38461538461538464,18
Cc1ccc2c(c1)c(C)c1c(c2)cccc1,,1,0.12472227261795768,0.6752777273820424,0.8,46
OCc1c2ccc3c(c2c(c2c1cccc2)CO)cccc3,,1,0.2222226701389169,0.5959591480429013,0.8181818181818182,13
c1ccc2c(c1)c1ccccc1c1c2cccc1,,1,0.07352941176470588,0.6764705882352942,0.75,12
COc1nncc2c1ccnc2,,0,0.7142857142857143,0.0,0.7142857142857143,2
ONc1cccc2c1cccc2,,1,0.21428571428571427,0.45238095238095233,0.6666666666666666,3
OCCc1c(nc(n2c1ncn2)N)c1ccccc1,,0,0.5951913896363161,0.10480861036368372,0.7,4
CC12OOC2(C)Oc2c1ccc1c2nccc1,,1,0.13385919589956322,0.3398250146267525,0.47368421052631576,72
O=NN(C(=O)C)C,,1,0.02696843605812654,0.2730315639418735,0.3,10
CC1Cc2c(C1=O)c1C(=C)CCC3C(c1c(c2O)C)C3(C)C,,,,,,0
CCOS(=O)(=O)c1ccccc1,,1,0.0,0.6363636363636364,0.6363636363636364,2
CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl,,0,0.5263157894736842,0.0,0.5263157894736842,10
Nc1cccc2c1snc2Cl,,1,0.08907895428534028,0.5109210457146598,0.6,72
O=C(C(F)(F)F)Nc1scc(n1)c1ccc(o1)[N+](=O)[O-],,1,0.0,0.7500000000000001,0.75,2
[O-][n+]1ncc2c(c1)nccc2,,0,0.6923076923076923,0.0,0.6923076923076923,2
OCCCCN(N=O)CC,,1,0.0,0.7272727272727273,0.7272727272727273,7
CC/C=C/1\OC(=O)c2c1cccc2,,0,0.36091689511497865,0.055749771551688004,0.4166666666666667,14
CCCCOC(=O)/C=C\C(=O)OCCCC,,0,0.7,0.0,0.7,3
CC1c2ccccc2-c2c1cccc2,,1,0.0,0.7000000000000001,0.7,10
O=Nc1cc2c(c3c1cccc3)ccc1c2cccc1,,1,0.0,0.6666666666666666,0.6666666666666666,5
CC(C(=O)N(c1ccc(cc1)Cl)O)C,,0,0.6153846153846154,0.0,0.6153846153846154,2
ClC=C(Cl)Cl,,,,,,0
[O-][N+](=O)NC1=NCC(N1Cc1ccc(nc1)Cl)O,,0,0.5652173913043478,0.0,0.5652173913043478,4
C[C@H](CO)Cl,,1,0.0,1.0,1.0,4
CC[n+]1c(c2ccccc2)c2cc(N)ccc2c2c1cc(N)cc2,,1,0.0,0.6875,0.6875,3
N#N=NCC(C(C(C(CO)O)O)O)O,,1,0.21548277857060594,0.4208808577930304,0.6363636363636364,36
Oc1c2ccccc2cc2c1ccc(c2O)O,,0,0.29272630941568273,0.29060702391765064,0.5833333333333334,6
[O-][N+](=O)c1cnc2c(c1)nc1n2cccc1,,1,0.06556490239528344,0.6011017642713832,0.6666666666666666,24
CC(c1ccccc1)Br,,0,0.24698575082206792,0.19745869362237647,0.4444444444444444,24
CNc1ccc(cc1)N=Nc1ccccc1,,0,0.6,0.4,1.0,3
Clc1ccc(c(c1)N)Cl,,1,0.20833333333333334,0.45833333333333337,0.6666666666666666,3
C1CN1c1nc(nc(n1)N1CC1)N1CC1,,,,,0.3333333333333333,1
Oc1c(Br)cc2c(c1Br)oc1c(c2=O)c(C(=O)O)c(c(c1Cl)Cl)Cl,,1,0.0,0.36666666666666664,0.36666666666666664,2
[O-][N+](=O)c1cc(ccc1[N+](=O)[O-])C(=O)O,,1,0.0,0.7500000000000001,0.75,6
Brc1ccc(cc1)c1ccccc1,,0,0.8571428571428571,0.0,0.8571428571428571,2
ClCCN(c1ccc(cc1)OCC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)N2)C)C)CCCl,,1,0.20596458527493008,0.5368925575822128,0.7428571428571429,3
COc1cc(cc(c1OC)OC)[C@@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O,,0,0.6559994483386229,0.34400055166137705,1.0,16
CC(=O)Nc1cc2Cc3c(-c2cc1OC(=O)c1ccccc1)cccc3,,0,0.4045953752334605,0.3226773520392668,0.7272727272727273,4
Nc1cccc2c1cccc2N,,1,0.11382576527501119,0.8861742347249889,1.0,14
Cc1cc(c(c(c1)C(C)(C)C)O)C(c1ncc(n1C)[N+](=O)[O-])O,,0,0.5936953557391513,0.26344750140370576,0.8571428571428571,3
Cc1ccc(cc1)C(O)(C)C,,1,0.21057589843466423,0.21799553013676437,0.42857142857142855,105
OC(=O)CBr,,,,,,0
COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,,0,0.7619047619047619,0.0,0.7619047619047619,2
OC(=O)C1NC(c2ccccc2)c2c(C1)c1ccccc1[nH]2,,0,0.5789473684210527,0.0,0.5789473684210527,5
Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],,1,0.08006261497503399,0.6977151628027438,0.7777777777777778,11
ONC(=O)c1ccc(c(c1)O)O,,1,0.0,0.5454545454545454,0.5454545454545454,2
Oc1ccc(cc1)c1ccccc1,,1,0.30144999451301846,0.5556928626298386,0.8571428571428571,18
OC1C=Cc2c(C1O)ccc1c2c(C)cc2c1CCC2,,1,0.08842923251711116,0.4767881587872366,0.5652173913043478,95
CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O,,0,0.4674589999633432,0.07799554549120212,0.5454545454545454,25
COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1cccc2)C,,1,0.0,0.8181818181818182,0.8181818181818182,10
CCc1nn(c(c1Cl)C(=O)Nc1ccc(cc1)C(C(=O)O)(C)C)C,,0,0.45454545454545453,0.0,0.45454545454545453,3
COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)(O)C=CO3,,1,0.0,1.0,1.0,4
C=CCN(CC=C)CC=C,,0,0.20898100172711573,0.12435233160621761,0.3333333333333333,5
C[C@@H](c1ccccc1)Br,,0,0.24698575082206792,0.19745869362237647,0.4444444444444444,24
c1ccc2c(c1)cc1c(c2)cccc1,,1,0.23390713149139306,0.766092868508607,1.0,23
Cc1cc(ccc1N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,,1,0.3477972048598198,0.6522027951401801,1.0,9
CCCNCCC,,0,0.5,0.0,0.5,9
CCCOC(=O)NCCC[NH+](C)C.[Cl-],,,,,,0
Oc1cc2c(c3c1cccc3)ccc1c2cccc1,,1,0.27401791094978484,0.7259820890502151,1.0,25
CCc1cc(CO)cc(c1C1(O)C(=O)N2N(C1=O)CCOCC2)CC,,,,,0.7222222222222222,1
c1cc2ccc3c4c2c(c1)cnc4ccc3,,1,0.22325313355424295,0.5040195937184845,0.7272727272727273,6
Nc1cc2ccccc2c2c1cccc2,,1,0.04954954954954955,0.9504504504504503,1.0,19
O=Nc1ccc(cc1)c1ccccc1,,1,0.0,0.875,0.875,3
Nc1cccc2c1nc1CCCCc1c2,,1,0.032225341511144846,0.38882729006780253,0.42105263157894735,48
O=Nc1cccc(c1C)[N+](=O)[O-],,1,0.10806265356259898,0.43039888489893946,0.5384615384615384,467
CC[N+](=C1C=CC(=C(c2ccc(cc2)N(CC)CC)c2ccc(cc2)N(CC)CC)C=C1)CC,,1,0.0,0.9375,0.9375,2
COC(=O)Nc1[nH]c2c(n1)cc(cc2)C(=O)c1ccc(cc1)F,,1,0.0,0.7777777777777779,0.7777777777777778,2
OC(=O)c1ccccc1O.CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C,,0,0.7692307692307693,0.0,0.7692307692307693,2
Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,,1,0.0,0.8999999999999999,0.9,11
O=C(C1(C)OC1)Nc1ccccc1,,1,0.48771065976833866,0.5122893402316613,1.0,79
O=C(COC(=O)C)NCCCOc1cccc(c1)CN1CCCCC1,,0,0.7404895474960893,0.21784378583724395,0.9583333333333334,6
OCC(CBr)(CBr)CO,,1,0.24938474159146837,0.4172819250751982,0.6666666666666666,7
BrCCBr,,1,0.08333333333333333,0.16666666666666666,0.25,3
[O-][N+](=O)c1ccc(o1)CNCCO,,1,0.008436811472101593,0.3599842411594773,0.3684210526315789,41
OC1=C(C2=C(O)C(=C(C(=O)C2=O)C)O)C(=O)C(=O)C(=C1O)C,,0,0.20126353790613716,0.048736462093862815,0.25,5
CCCN(C(=O)SCc1ccccc1)CCC,,1,0.06639784946236559,0.1836021505376344,0.25,4
OCCSN=O,,,,,0.25,1
Oc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,,1,0.0,0.85,0.85,8
Clc1ccc(c(c1)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccccc1)Cl,,1,0.2155462142792628,0.23899924026619168,0.45454545454545453,54
CCCCCCNCCCCCC,,0,1.0,0.0,1.0,3
N[C@@H]1CC[C@H](CC1)C[C@@H]1CC[C@H](CC1)N,,0,0.3485229143203673,0.08004851425106124,0.42857142857142855,5
[O-][N+](=O)c1c2[nH]c3c(c2cc(c1O)[N+](=O)[O-])cccc3,,1,0.08841084562383755,0.6762950367291035,0.7647058823529411,10
ClCCCC(=O)N(c1snc2c1cccc2)CC,,1,0.3059348851656992,0.4309072200974587,0.7368421052631579,5
Nc1ccc2c(c1)nc1c(n2)ccc(c1)N,,1,0.0,1.0,1.0,6
Cc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,,1,0.05763973926057862,0.8312491496283102,0.8888888888888888,45
O=Nc1cccc(c1)c1ccccc1,,1,0.0,1.0,1.0,2
O=NN(Cc1cccc(c1)C(F)(F)F)C,,1,0.0,0.6666666666666666,0.6666666666666666,2
[O-][N+](=O)c1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,,1,0.0,0.7727272727272727,0.7727272727272727,6
CC(Oc1ccc2c(c1)occ(c2=O)c1ccccc1)C,,1,0.2700197878062187,0.2924802121937813,0.5625,55
SCc1ccccc1,,0,0.28182639815916183,0.1467450304122667,0.42857142857142855,49
[O-][N+](=O)c1cc(ccc1Cl)C(=O)O,,1,0.20793300763976938,0.325400325693564,0.5333333333333333,121
OCc1ccccc1,,0,0.5714285714285714,0.0,0.5714285714285714,2
c1ccc2c(-c3cc4C5NC5c5c(-c4cc3C3C2N3)cccc5)c1,,1,0.0,0.875,0.875,14
OC(CN=[N+]=[N-])CN=[N+]=[N-],,1,0.0,0.5555555555555556,0.5555555555555556,8
CC(=N)S,,,,,,0
Clc1cc(Cl)c(c(c1)S(=O)c1cc(Cl)cc(c1O)Cl)O,,0,0.42058371579245063,0.03396173875300389,0.45454545454545453,34
N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=C(/C(F)(F)F)\Cl,,0,0.68,0.0,0.68,7
ClCCN(CCCNc1c2ccccc2nc2c1cccc2)CC,,1,0.0,0.9444444444444444,0.9444444444444444,14
CC(C(=O)N)Br,,1,0.2206357074633362,0.7793642925366637,1.0,19
O=Nc1ccccc1c1ccccc1,,1,0.0,0.8888888888888888,0.8888888888888888,5
CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C/1\C[C@@H](O)CCC1=C)C)C,,0,1.0,0.0,1.0,2
Sc1nc2c([nH]1)cccc2,,1,0.11130415610168495,0.263695843898315,0.375,32
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccccc1,,0,0.4023308314246361,0.3754469463531417,0.7777777777777778,9
O=C1c2ccccc2C(=O)c2c1ccc(c2[N+](=O)[O-])C,,1,0.0,0.8666666666666667,0.8666666666666667,5
COc1ccc(cc1)c1c(onc1c1ccc(cc1)OC)CC(=O)O,,1,0.1261245851654719,0.19205723301634628,0.3181818181818182,33
O=C(c1cccc(c1)[N+](=O)[O-])ON(C(=O)c1ccccc1)OCc1ccccc1,,1,0.0,0.9500000000000001,0.95,9
Cc1ccc(c(c1)C(=O)O)/N=C/c1cccc2c1nccc2,,1,0.24233247585775444,0.25766752414224553,0.5,80
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@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O,,0,0.972972972972973,0.0,0.972972972972973,9
CCC/C=C(\C=O)/CC,,0,0.5077649287135892,0.4922350712864108,1.0,10
CC(=O)Nc1ccnc2c1cccc2,,0,0.8,0.0,0.8,2
ClCCN(c1ccc(cc1)C[C@H](C(=O)O)N)CCCl,,1,0.0,1.0,1.0,2
CSCC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC=O,,0,0.9047689114301559,0.09523108856984402,1.0,19
Oc1ccc(cc1)Nc1ccc2c(c1)cccc2,,1,0.342534504391468,0.35746549560853197,0.7,4
COC1(CCCC1)OC1CCC2C1(C)CCC1C2CCC2C1(C)CC1SC1C2,,0,0.679674125189806,0.320325874810194,1.0,28
Brc1ccccc1,,0,0.40056041426416855,0.17086815716440287,0.5714285714285714,40
ClCc1c2ccccc2c(c2c1cccc2)Cl,,1,0.0,0.6666666666666666,0.6666666666666666,3
CC(=O)OC(C(C1(Cl)CC1)(Cn1cncn1)O)c1ccccc1Cl,,0,0.7083333333333334,0.0,0.7083333333333334,29
OCCc1ccc(cc1)N(C)C,,1,0.15381962525056164,0.3461803747494384,0.5,74
CCN(c1ccc2c(c1)[o+]c1c(n2)ccc(c1)N(CC)CC)CC,,1,0.15965166090971558,0.25701500575695113,0.4166666666666667,33
c1cc2ccc3c4c2c(c1)ccc4nc1c3cccc1,,1,0.16168382648854823,0.6383161735114518,0.8,19
CCc1cc(Cc2cc(C)c(c(c2)CC)N)cc(c1N)C,,1,0.21044831055283827,0.37288502278049507,0.5833333333333334,30
OC(=O)C(S(=O)(=O)O)Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,,0,0.6666666666666666,0.0,0.6666666666666666,4
Cc1ccc(c(c1)C)/N=N/c1c(O)ccc2c1cccc2,,1,0.42557642373437216,0.5744235762656278,1.0,21
OC(=O)[C@H](CC(=O)c1cccc(c1N)O)N,,0,0.7385640092764073,0.26143599072359264,1.0,22
N#N=NCC(Cn1cnc2c1ncnc2SC)O,,1,0.0,0.5909090909090909,0.5909090909090909,2
CCCC(=O)OCC,,0,0.6363636363636364,0.0,0.6363636363636364,3
Cc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(O)c(cc2c1cccc2)C(=O)O,,0,0.9565217391304349,0.0,0.9565217391304348,3
CCc1ccccc1[N+](=O)[O-],,0,0.40358876305339025,0.21179585233122517,0.6153846153846154,6
O=C1N[C@H](Nc2c1cccc2)c1ccc(s1)[N+](=O)[O-],,1,0.012990264925960003,0.3051915532558581,0.3181818181818182,23
COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN2[C@@H]4C[C@H]4[C@H]3[C@@H](CC1=O)OCC=C4C2,,,,,1.0,1
CC(=O)Nc1ccc(cc1)Sc1ccccc1,,1,0.20760456273764255,0.49239543726235735,0.7,4
c1ccc(cc1)CNc1[nH]cnc2-c1ncn2,,0,0.717948717948718,0.2820512820512821,1.0,3
Nc1cc(cc(c1O)Cl)[N+](=O)[O-],,1,0.0,0.9230769230769231,0.9230769230769231,3
Clc1ccc2c(c1)cccn2,,1,0.0,0.5833333333333334,0.5833333333333334,3
[N-]=[N+]=C1C=NC(=O)NC1=O,,,,,0.5384615384615384,1
OC1C2OC2c2c(C1O)ccc1c2cc(C)c2c1cccc2,,1,0.06549288985680207,0.9345071101431979,1.0,35
O=NSCC(C(=O)N(C(=O)CCC(C(=O)O)N)CC(=O)O)N,,1,0.1774076716270895,0.2809256617062438,0.4583333333333333,28
N#N=Nc1nc2c([nH]1)cccc2,,1,0.14759128398487506,0.43574204934845834,0.5833333333333334,25
Oc1ccc(c2c1cccc2)N=Nc1ccc(cc1)S(=O)(=O)O,,0,0.5687581608845712,0.1154523654312183,0.6842105263157895,11
Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)C1(O)C=COC1O2)CCC(O)(C)C,,1,0.0,1.0,1.0,5
Cc1ccc(cc1)COS(=O)(=O)c1ccc(cc1)C,,1,0.31155136603291256,0.5975395430579965,0.9090909090909091,4
CCN(C(=O)c1cccc(c1)C)CC,,0,0.22990072527642783,0.17009927472357217,0.4,95
C[C@H](c1ccc2c3c1ccc1c3c(cc2)ccc1)O,,0,0.29738562091503273,0.2859477124183007,0.5833333333333334,4
OC1C=Cc2c(C1O)cc(c1c2cc2ccccc2c1)C,,1,0.03978206778969257,0.9602179322103074,1.0,26
OCC1(O)CCC23CC1CC2CCC1C3(C)CCC(C1(C)CO)O,,0,0.8343182401539841,0.16568175984601582,1.0,28
SCCc1cnccn1,,0,0.5,0.0,0.5,5
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,,0,0.16770271584040078,0.13998959185190693,0.3076923076923077,6
Cc1cccc(c1)N.Cl,,1,0.40250510168179576,0.486383787207093,0.8888888888888888,5
NC(=O)c1ccccc1C(F)(F)F,,0,0.5264930735546002,0.056840259778733124,0.5833333333333334,46
[O-][N+](=O)c1ccc2c(c1)ccc1c2ccc(c1)[N+](=O)[O-],,1,0.02797765421124686,0.9720223457887532,1.0,58
CN(C(=O)N[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)C=O)N=O,,1,0.25771326523709664,0.4422867347629033,0.7,14
CC(C(=O)Nc1ccccc1)Br,,0,0.5384615384615384,0.46153846153846145,1.0,3
[O-][N+](=O)c1cc(cc(c1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],,1,0.0,0.625,0.625,2
ClC(C(=CC(=O)O)C(Cl)Cl)Cl,,1,0.17651096656097803,0.18712539707538567,0.36363636363636365,8
O=CC1=C[C@]2(O)CC(C[C@@H]2[C@H](C=C1C=O)C)(C)C,,1,0.3461538461538462,0.6538461538461539,1.0,2
COc1nsc2c1cccc2OCC1CO1,,1,0.0,1.0,1.0,8
CC(=O)Nc1ccc2c3c1ccc1c3c(c(=O)c2=O)ccc1,,1,0.0,0.7857142857142857,0.7857142857142857,7
c1ccc2c(c1)c1ccccc1cc2,,1,0.20352422907488987,0.79647577092511,1.0,25
COc1cccc(c1)/C=C/c1ccc(cc1)N,,1,0.0,0.8333333333333334,0.8333333333333334,6
C#CCNC(=NCCSCc1nc[nH]c1C)NC#N,,,,,,0
ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2nccc1)CC.Cl.Cl,,1,0.0,0.9565217391304347,0.9565217391304348,10
C#CCOC(c1ccc(cc1)Cl)C(=O)NCCC(=O)O,,0,0.41339578816136985,0.0680856933201116,0.48148148148148145,12
c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4cc1c3cccc1,,1,0.07722564573226694,0.922774354267733,1.0,69
O[C@H]1C=CC=C[C@@H]1O,,1,0.12029161603888214,0.8797083839611178,1.0,5
NC(=O)Nc1nc(C)nc(n1)C(=O)C,,0,0.2310466204177235,0.04673115736005431,0.2777777777777778,7
Clc1nncc2c1cccc2,,0,0.6666666666666666,0.0,0.6666666666666666,2
COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1c(C)scc1C(=O)O,,0,0.7037037037037037,0.0,0.7037037037037037,2
[O-][N+](=O)c1ccc(cc1)[C@]1(C)OC1,,1,0.09035860707351821,0.4096413929264818,0.5,487
Oc1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)cc2,,1,0.13575426265781596,0.864245737342184,1.0,26
O=C(c1ccccc1)Nc1ccc2-c3c(Cc2c1)cccc3,,1,0.0,0.6111111111111112,0.6111111111111112,2
[O-]/[N+](=N\c1ccc(c(c1)Cl)Cl)/c1ccc(c(c1)Cl)Cl,,1,0.48148148148148157,0.5185185185185186,1.0,3
CN1CC[C@H](C1)CN1c2ccccc2Sc2c1cccc2,,0,0.9333333333333333,0.0,0.9333333333333333,2
CCOC(=O)C1OC1C(=O)NC(C(=O)NCCC(C)C)CC(C)C,,0,1.0,0.0,1.0,5
Nc1ccc(cc1)Oc1ccc(cc1)N,,1,0.0,0.8571428571428571,0.8571428571428571,3
OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C(O4)(OC)CCC(COC3OC(CO)C(C(C3O)O)O)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)OC1OC(C)C(C(C1O)O)O,,0,1.0,0.0,1.0,9
CC(=O)CC(=O)C,,0,0.39739625925287614,0.04704818519156829,0.4444444444444444,17
C=COCC(F)(F)F,,,,,0.25,1
Cn1ccnc1S,,1,0.0,0.25,0.25,2
CCCN(N=O)CCC,,1,0.0,0.75,0.75,7
CCCn1c(OCCC)nc2c(c1=O)cccc2,,0,0.5500948766603416,0.14990512333965844,0.7,7
OCC1OC(CC1O)n1cnc2c1ncn1c2ncc1,,0,1.0,0.0,1.0,4
O=C(c1ccccc1)C(=O)C,,0,0.2743209779288733,0.17012346651557106,0.4444444444444444,32
Nc1nnc(s1)S,,,,,,0
OC(=O)c1cc2ccccc2cc1O,,1,0.198021223781,0.30197877621900004,0.5,179
Cc1ccnc2c1cccc2,,0,0.5273356401384083,0.2226643598615917,0.75,4
CC(=O)C(Cl)(Cl)Cl,,0,0.2665289256198347,0.10847107438016529,0.375,8
Nc1nc2c(n1C)ccc1c2cccn1,,1,0.0,0.7500000000000001,0.75,12
Cc1cc(ccc1/N=N/c1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)/N=N/c1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,,0,0.5853658536585366,0.4146341463414634,1.0,2
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
NC(=N)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,,0,0.46428571428571425,0.0,0.4642857142857143,8
OCC1CC(C(O1)n1cnc2c1ncnc2N)O,,0,0.5701042873696408,0.42989571263035914,1.0,7
Nc1cccc2-c3c(Cc12)cccc3,,1,0.21323529411764705,0.4534313725490196,0.6666666666666666,6
[O-][N+](=O)c1ccc2c(c1)c1c(C)ccc(c1[nH]2)C,,1,0.0,0.7368421052631579,0.7368421052631579,5
OCCBr,,1,0.04113110539845759,0.24458318031582815,0.2857142857142857,6
Nc1ccc(c(c1C)N)N=Nc1ccccc1,,1,0.0,1.0,1.0,7
CC(COC(=O)c1ccccc1C(=O)OCC(C)C)C,,0,0.5596094933990866,0.05577512198552888,0.6153846153846154,59
Cn1c(N)nc2c1c1cccnc1cc2,,1,0.0,0.5789473684210527,0.5789473684210527,5
O=NN(C(=O)c1c(NC)ncn1C)C,,1,0.10495163213922876,0.47399573628182384,0.5789473684210527,4
CN1CCN(CC1)c1ccc2c(c1)nc([nH]2)c1ccc2c(c1)nc([nH]2)c1ccc(cc1)O,,1,0.27157035622870634,0.44271535805700785,0.7142857142857143,18
Cc1c2[C@H]3O[C@H]3c3c(-c2cc2c1cccc2)cccc3,,1,0.04035205105769726,0.9596479489423028,1.0,21
OC[C@@H]([C@H]1OC(=O)C(=C1O)O)O.[Na+],,0,0.9230769230769231,0.0,0.9230769230769231,2
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,,1,0.20133918356268338,0.3776081848583692,0.5789473684210527,7
[O-][N+](=O)c1ccc(c(c1C)[N+](=O)[O-])C,,1,0.16015604948411274,0.5671166777886145,0.7272727272727273,10
N[C@@H](C(=O)O)CS,,0,0.2348505624807743,0.20959388196367007,0.4444444444444444,65
CCCC[C@H](C=O)CC,,0,0.47055499537172074,0.02944500462827928,0.5,115
CC/C=C/C=C/C=C/C=C/C=C/OC,,1,0.18338557993730406,0.3620689655172414,0.5454545454545454,3
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1ccc(cc1)[N+](=O)[O-],,1,0.3445751226731054,0.6554248773268947,1.0,8
S(Cc1ccccc1)Cc1ccccc1,,0,0.2902155395408457,0.1542289049035987,0.4444444444444444,49
Clc1ccc(cc1)C(=O)Cl,,1,0.0,0.8,0.8,5
CCOC(=O)c1ccccc1C(=O)OCC,,0,0.4991625158212629,0.08417081751207044,0.5833333333333334,73
ClCCc1cn(C2CC(C(O2)CO)O)c(=O)nc1N,,0,0.5103969754253308,0.14177693761814744,0.6521739130434783,5
O[C@@H](c1ccc2c(c1)OCO2)[C@@H]1CO1,,1,0.0,0.5882352941176471,0.5882352941176471,2
Clc1c2ccccc2cc2c1cccc2,,1,0.33435394978567057,0.5406460502143294,0.875,5
ClC(C(C(F)(F)F)(F)F)Cl,,,,,0.2727272727272727,1
CC(=O)NCc1onc(n1)c1ccc(o1)[N+](=O)[O-],,1,0.0,0.4166666666666667,0.4166666666666667,15
O=C(c1cnccc1C(F)(F)F)NCC(=O)N,,0,0.6111111111111112,0.0,0.6111111111111112,3
O=NN(CC(=O)C)C[C@H](O)C,,1,0.0167605775037971,0.48323942249620294,0.5,20
[CH2-][N+](=O)[O-],,0,0.2857142857142857,0.0,0.2857142857142857,2
OC(=O)C(c1cccc(c1)Oc1ccccc1)O,,0,0.29435125886276636,0.13422016970866216,0.42857142857142855,47
COc1ccc(cc1OC)c1[nH]c(c(n1)c1ccc(cc1)C)c1ccc(cc1)C,,1,0.0,0.6470588235294118,0.6470588235294118,3
O=NN(C[C@]1(O)OC[C@H]([C@H]([C@H]1O)O)O)CC(=O)O,,1,0.09530381914769327,0.2960005286783937,0.391304347826087,9
COc1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)OC)c1ccc(cc1C)C,,1,0.0,0.7333333333333333,0.7333333333333333,3
CC(=O)[C@H](O)C,,0,0.23290900518623292,0.052805280528052806,0.2857142857142857,5
CCOC(=O)Cc1c(C(=O)O)c2c(n1C)cccc2,,1,0.18582537882305647,0.5641746211769434,0.75,17
C[C@]1(N)CC[C@H](CC1)C(N)(C)C,,,,,0.2857142857142857,1
OS(=O)(=O)O.Nc1ccc(c(c1)C)N,,1,0.1478034205928571,0.5521965794071428,0.7,130
OCC1CC1,,0,0.5714285714285714,0.0,0.5714285714285714,6
Clc1cc(N)c(c(c1)Cl)O,,0,0.33403067119116936,0.1659693288088306,0.5,58
N[C@@H]1CC[C@H](CC1)N,,0,0.75,0.0,0.75,3
[O-][N+](=O)c1cccc(c1C)C,,1,0.28786754560784916,0.43940518166487813,0.7272727272727273,15
COc1cccc(c1O)C=O,,0,0.5833333333333334,0.0,0.5833333333333334,3
O=C=S,,,,,,0
c1ccc(cc1)/C=N/c1snc2c1cccc2,,1,0.15235250186706498,0.6476474981329351,0.8,5
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,,0,0.8461990867377228,0.15380091326227716,1.0,6
OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C(C1)C)O)C,,0,0.5134374794179374,0.13873643362554094,0.6521739130434783,50
OC(=O)C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,,0,0.2857142857142857,0.0,0.2857142857142857,3
NC(=N)C(N=NC(C(=N)N)(C)C)(C)C,,,,,0.8333333333333334,1
[O-]S(=O)(=O)[O-].[Fe+2],,0,0.8,0.0,0.8,2
COC(=O)C1=C(CC)C(OC1=O)C,,1,0.3851573508689526,0.6148426491310475,1.0,5
CCCCOCCOC(=O)COc1ccc(cc1Cl)Cl,,0,0.75,0.0,0.75,5
Clc1cc(ccc1N=Nc1c2ccc(cc2cc(c1N)S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)Cl)N=Nc1c2ccc(cc2cc(c1N)S(=O)(=O)O)S(=O)(=O)O,,0,0.5342196365477279,0.41578036345227204,0.95,104
COC(=O)C1=C(C)NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OCC(=O)C)C,,0,0.5333333333333333,0.0,0.5333333333333333,2
CCCCCCCC(=O)Cl,,0,0.5111108343039581,0.044444721251597444,0.5555555555555556,111
COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,,0,0.48571428571428577,0.0,0.4857142857142857,19
Nc1cnc2c(c1)c1ccccc1cc2,,1,0.0,0.6923076923076923,0.6923076923076923,3
OP(O)O,,,,,,0
c1ccc2c(c1)cc1c(c2)c2ccc3c(c2cc1)cccc3,,1,0.10980876002467611,0.8901912399753239,1.0,54
Clc1ccc2c(c1)c(N)c1c(n2)cccc1,,1,0.0,0.6666666666666666,0.6666666666666666,5
OC1=CC(=O)C1=O,,0,0.8,0.0,0.8,4
O=C1OCCN1P(=O)(N1CCOC1=O)Cl,,,,,,0
O=C1CSC(=S)N1,,,,,,0
CCCCCCc1ccc(cc1O)O,,0,0.6923076923076923,0.0,0.6923076923076923,2
c1cc2[C@@H]3N[C@@H]3c3c2c(c1)ccc3,,1,0.0,0.75,0.75,15
Oc1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1,,1,0.07707515358677075,0.8229248464132294,0.9,33
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,,0,0.7274837411955756,0.022516258804424413,0.75,21
ClC(=O)CCc1ccccc1,,0,0.18691070219530237,0.17672566144106125,0.36363636363636365,31
O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)cc(c1c2ccc2c1cccc2)C,,1,0.04595015536871951,0.7040498446312804,0.75,32
CCCCCNc1snc2c1cccc2,,0,0.9285714285714286,0.0,0.9285714285714286,5
CC(=O)Nc1ccc2c(n1)cccc2,,1,0.1467100589749208,0.3238781763191969,0.47058823529411764,115
ClC1c2cc3ccccc3c3c2c2c1cccc2cc3,,1,0.0,0.5833333333333334,0.5833333333333334,7
CC(CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C)C,,0,1.0,0.0,1.0,8
[O-][N+](=O)c1cc(N)c(c(c1)[N+](=O)[O-])O,,1,0.34033387183629515,0.45966612816370495,0.8,7
COc1cc(ccc1OC)c1nc(c([nH]1)c1ccccc1)c1ccccc1,,1,0.0,0.8571428571428571,0.8571428571428571,4
ClC[C@H]1CO1,,1,0.0,0.3333333333333333,0.3333333333333333,22
OC[C@H]1O[C@@H](ON(c2ccc(cc2)Oc2ccc(cc2)Cl)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O,,1,0.30254135153743356,0.6498396008435188,0.9523809523809523,33
CN[C@@H]([C@H](c1ccccc1)O)C,,0,0.75,0.0,0.75,2
[O-][N+](=O)c1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,0.6428571428571429,0.6428571428571429,9
c1coc(c1)c1nc2c([nH]1)cccc2,,1,0.12145535881332883,0.18623694887897888,0.3076923076923077,16
CC(CCNc1snc2c1cccc2)C,,0,0.6666666666666665,0.0,0.6666666666666666,5
C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,,0,0.6666666666666666,0.0,0.6666666666666666,2
Clc1ccc2c(c1)nc(n2C)N,,0,0.3076923076923077,0.3076923076923077,0.6153846153846154,2
Clc1cc(Cl)c2c(c1O)nccc2,,1,0.2169677493951236,0.3455322506048764,0.5625,61
NC(=O)Nc1cccc2c1nccc2,,1,0.1948901632810282,0.33452160142485415,0.5294117647058824,115
CCCN(C(=O)SCC)CCC,,,,,0.6363636363636364,1
CCOC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C,,0,0.6664846754815464,0.3335153245184535,1.0,30
CCn1nc(C(=O)O)c(=O)c2c1cc1OCOc1c2,,,,,0.391304347826087,1
Cc1n[n+]([O-])c(c(=O)n1N)c1ccccc1,,0,0.5625,0.0,0.5625,3
CCO/N=C(/C1=C(O)CC(CC1=O)C1CCCS(=O)C1)\CCC,,0,0.7083333333333334,0.0,0.7083333333333334,2
C=CC(c1cc2cc3CC(Oc3cc2oc1=O)C(O)(C)C)(C)C,,0,0.5060780984719864,0.2139219015280136,0.72,3
OCC(=O)C1(O)CC(OC2OC(C)C(C(C2)N(C)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2,,1,0.09454414686317965,0.7625987102796774,0.8571428571428571,19
CCOc1ccc(cc1)NC(=O)N,,0,0.2994829347549106,0.12908849381651785,0.42857142857142855,57
Nc1ccn(c(=O)n1)CC(CN=N#N)O,,1,0.0,0.5789473684210527,0.5789473684210527,2
OC[C@H]1CC[C@H](O1)n1cnc2c1ncnc2O,,0,0.35191319805337173,0.26713442099424733,0.6190476190476191,32
CC(=C)[C@@H]1Oc2c(C1)c1c(c(c2)O)c(=O)c2c(n1C)cccc2,,1,0.0,0.5517241379310345,0.5517241379310345,2
CC(=O)Nc1ccc2-c3c(Cc2c1)cc(cc3)O,,1,0.2593085621970921,0.4740247711362412,0.7333333333333333,5
OC1C(O)C(O)COC1(O)CNc1ccc(cc1)C,,1,0.12061064791843254,0.47938935208156747,0.6,22
COc1c(OC)c2occc2c2c1ccc(=O)o2,,0,0.34234234234234234,0.3243243243243243,0.6666666666666666,4
C1CN2CCN1CC2,,0,0.8938723941882502,0.10612760581174985,1.0,10
OCCCl,,1,0.08740359897172237,0.19831068674256333,0.2857142857142857,6
Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,,0,0.3531787971975049,0.04682120280249511,0.4,21
O=C([C@H]1CCCC[C@@H]1C(=O)OC[C@@H]1OC1)OC[C@@H]1OC1,,1,0.15066378470886696,0.286836215291133,0.4375,34
N#CC(=C(C#N)C#N)C#N,,,,,,0
BrCCC(=O)N1CCN(CC1)C(=O)CCBr,,,,,,0
Cc1ccc(cc1)NN=NCc1ccc(cc1)[N+](=O)[O-],,1,0.30769230769230765,0.3589743589743589,0.6666666666666666,2
CN(Nc1scc(n1)c1ccc(o1)[N+](=O)[O-])C,,1,0.0,0.6666666666666666,0.6666666666666666,2
CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,,0,0.6875,0.0,0.6875,2
CCOC(=O)NNc1nncc2c1cccc2,,0,0.4862660001663662,0.45123399983363394,0.9375,11
CCC1(OCCc2c1[nH]c1c2cccc1C(O)C)CC(=O)O,,0,0.8579176179579776,0.14208238204202242,1.0,6
CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)C,,1,0.0,0.875,0.875,12
Cc1c2[C@H]3N[C@H]3c3c(-c2cc2c1cccc2)cccc3,,1,0.04635377866070689,0.6679319356250074,0.7142857142857143,13
ONc1ncnc2c1nc[nH]2,,1,0.0,1.0,1.0,4
C/C=C/c1cc2OC(C)C(C(=O)c2c(=O)o1)O,,,,,,0
CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](O[C@@H]1[C@H](NC(=O)C)[C@H](O)O[C@@H]([C@H]1O)CO)C)C,,0,0.7441860465116279,0.0,0.7441860465116279,10
Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-],,1,0.05156971518889268,0.6757030120838347,0.7272727272727273,13
OC1COC2(C1OC(=O)C2(O)Cc1c[nH]c2c1cccc2)O,,0,0.26119563346739,0.13166150938975285,0.39285714285714285,20
Fc1c[nH]c(=O)[nH]c1=O,,0,0.30207456004255506,0.050866616428033154,0.35294117647058826,5
C[C@@H]1CNC(=O)N1c1ncc(s1)[N+](=O)[O-],,1,0.0703292265888222,0.5407818845222889,0.6111111111111112,7
O/N=C/C=N/O,,,,,,0
ClC(=C1C=CC(=O)O1)Cl,,1,0.13131313131313133,0.28535353535353536,0.4166666666666667,3
CCCN(C(=O)N)CCOc1c(Cl)cc(cc1Cl)Cl,,0,0.6842105263157895,0.0,0.6842105263157895,5
c1cccnc1,,1,0.34907582344837457,0.40092417655162543,0.75,83
C1CC2OC2CCC2C1O2,,0,0.8636363636363636,0.13636363636363635,1.0,7
O=C1CC[C@H](N1C)c1cccnc1,,0,1.0,0.0,1.0,3
Brc1nn(c(c1)C(=O)N)c1ncccc1Cl,,0,0.5,0.0,0.5,6
O=c1ccc2c(o1)cc1c(c2)C[C@@H](O1)C(O)(C)C,,0,0.5265236912427119,0.4734763087572881,1.0,20
O=C(Nc1ccc(cc1)Cl)OCC12OOC2(C)c2c(O1)cccc2,,1,0.1827529124003955,0.2972470875996045,0.48,24
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])F,,1,0.09350064434104059,0.48983268899229276,0.5833333333333334,512
BrC/C=C\CBr,,,,,0.4,1
O=C/C=C/c1ccco1,,0,0.7293926685657562,0.2706073314342437,1.0,12
CCCCCON=O,,1,0.0,0.875,0.875,2
S1CC1,,,,,1.0,1
Cc1cc(ccc1N=Nc1c(O)ccc2c1cccc2)N=Nc1ccccc1C,,1,0.49840332980231483,0.5015966701976853,1.0,21
O=C1CC=C(O1)C,,0,0.3,0.0,0.3,2
CC1(OC1)c1ccc(cc1)Cl,,1,0.0,0.6,0.6,2
CCCCOCCOCCSC#N,,0,0.46124202509992296,0.08421252035462246,0.5454545454545454,26
CNC(=O)C1=NN=C([CH]1)Br,,,,,,0
CCCC[N+](=O)[O-],,0,0.875,0.0,0.875,2
N#Cc1cc(Br)c(c(c1)Br)O,,0,0.4,0.0,0.4,13
OCC(C(c1ccccc1)N=N#N)O,,1,0.1188100408698548,0.23833281627300237,0.35714285714285715,20
OCc1c(CO)cnc(c1O)C,,0,0.909090909090909,0.0,0.9090909090909091,2
CN1[C@@H](CSCC(F)(F)F)Nc2c(S1(=O)=O)cc(c(c2)Cl)S(=O)(=O)N,,0,0.41666666666666663,0.0,0.4166666666666667,6
CCc1ccc2c(c1[N+](=O)[O-])C(=O)c1c(C2=O)cccc1,,1,0.1665063248922805,0.4446047862188306,0.6111111111111112,203
Cc1ccc(c(c1)O)O,,0,0.6666666666666666,0.0,0.6666666666666666,5
Cc1c(C)cccc1N,,1,0.268003646308113,0.39866302035855367,0.6666666666666666,5
O=CC(=O)c1ccccc1,,0,0.3196029639456705,0.1803970360543295,0.5,38
CCOP(=O)(N(C)C)C#N,,,,,1.0,1
OC1CC(O)C(=C)/C(=C/C=C/2\CCCC3(C2CCC3C(CCC(C(C)C)O)C)C)/C1,,0,1.0,0.0,1.0,3
CN(C(=O)OCC)N=O,,1,0.0,0.5833333333333334,0.5833333333333334,2
C=CC(=O)OCC(C)C,,0,0.4463790035177125,0.1091765520378431,0.5555555555555556,33
O=c1nc[nH]c(=O)[nH]1,,0,0.6,0.0,0.6,2
c1nccs1,,,,,0.2222222222222222,1
CC(N(c1c(C)cccc1C)C(=O)CC(=O)O)C(=O)O,,0,0.6842105263157895,0.0,0.6842105263157895,4
Oc1ccc2c(c1N=Nc1ccc(c(c1)S(=O)(=O)O)c1ccc(cc1S(=O)(=O)O)N=Nc1c(O)ccc3c1cccc3)cccc2,,0,0.5497068827171717,0.18713522254598602,0.7368421052631579,23
OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)C[C@@H](O2)C)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC,,1,0.09351718660085917,0.9064828133991409,1.0,20
O=c1cc(C)c2c(o1)ccc1c2C2(C)OOC2(O1)C,,1,0.0,0.6521739130434783,0.6521739130434783,2
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,,0,0.5425672342120019,0.100289908645141,0.6428571428571429,14
NC(=N)c1ccc(cc1)OCCCCCOc1ccc(cc1)C(=N)N,,0,0.43323076340952255,0.19176923659047743,0.625,16
OC1C=Cc2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2,,1,0.03219669831049717,0.9678033016895028,1.0,32
c1ccc(cc1)O[Si](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,,0,0.2372121459140004,0.0485021398002853,0.2857142857142857,11
c1ccc2-c3c4c(-c2c1)nc1ccccc1c4c1c(n3)cccc1,,1,0.16203215325541162,0.4533524621292038,0.6153846153846154,4
CNC(=O)Nc1cccc(c1)C(F)(F)F,,0,0.625,0.0,0.625,2
OC(=O)CCCCC1SCC2C1NC(=O)N2,,0,0.9597221770392003,0.04027782296079963,1.0,23
COc1c2C(=O)c3ccccc3C(=O)c2cc(c1CO)O,,1,0.3160433070866142,0.49645669291338584,0.8125,3
CN/N=N/C,,,,,1.0,1
c1ccc(cc1)c1nc2c(o1)cccc2,,0,0.7692307692307693,0.0,0.7692307692307693,6
OC1C=Cc2c(C1O)ccc1c2ccc2c1CCC2,,1,0.06495337677749237,0.5461577343336187,0.6111111111111112,10
CN(c1c(C)n(n(c1=O)c1ccccc1)C)C,,1,0.17327861377108983,0.4933880528955768,0.6666666666666666,4
c1ccc2-c3c4c(-c2c1)c1ccccc1cc4ccc3,,1,0.07722564573226694,0.922774354267733,1.0,69
c1ccc2c(-c3cc4[C@@H]5N[C@@H]5c5c(-c4cc3[C@@H]3[C@H]2N3)cccc5)c1,,1,0.0,0.875,0.875,14
Cc1ccc(c(c1)N)O,,1,0.0,0.6363636363636364,0.6363636363636364,2
CCS(=O)(=O)c1cccnc1S(=O)(=O)N,,0,0.34615384615384615,0.0,0.34615384615384615,4
Fc1cc(cc(c1N)F)c1cc(F)c(c(c1)F)N,,1,0.10086320435923972,0.45469235119631585,0.5555555555555556,9
O=NN1CCCCCCC1,,1,0.0,1.0,1.0,9
OC1CC(O)C(=C)/C(=C/C=C/2\CCCC3(C2CCC3C(/C=C/C(C2CC2)O)C)C)/C1,,0,1.0,0.0,1.0,2
Oc1nc(=O)n(c(=O)n1Cl)Cl.[Na+],,,,,0.45454545454545453,1
CCC(c1cccc(c1)OC(=O)N(N=O)C)CC,,1,0.15741918777532163,0.34258081222467834,0.5,10
CC(=O)Nc1cc2Cc3c(-c2cc1O)cccc3,,1,0.18464154561406684,0.4820251210525998,0.6666666666666666,8
CCCCN(CCCC(=O)O)N=O,,1,0.0,0.75,0.75,7
FC(Br)(Cl)F,,,,,,0
OC1=NS(=O)(=O)c2c1cccc2.[Na+],,,,,0.21428571428571427,1
O=NN1C[C@H](C)N([C@@H](C1)C)N=O,,1,0.0,0.6666666666666666,0.6666666666666666,2
Clc1cc(Cl)cc(c1)Cl,,0,0.6,0.0,0.6,3
OCCc1sc[n+](c1C)Cc1cnc(nc1N)C,,,,,0.2413793103448276,1
Oc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,,0,0.8333333333333335,0.0,0.8333333333333334,2
CC(=C/C(=N/Nc1nncc2c1cccc2)/C)C,,0,0.2407643312101911,0.16832657788071803,0.4090909090909091,8
O=c1cc(n(n1c1ccccc1)C)C,,1,0.2578203173678405,0.2755130159654928,0.5333333333333333,20
NCCc1c[nH]c2c1cccc2.Cl,,0,0.9166666666666667,0.0,0.9166666666666666,2
CC(=O)CCl,,0,0.3359375,0.1640625,0.5,8
c1ccc2c(-c3ccccc3[C@@H]3[C@H]2O3)c1,,1,0.0,1.0,1.0,19
OCC(=O)C1(O)CC(OC2CC(N)C(C(O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC,,1,0.0961983166708243,0.9038016833291757,1.0,19
OC(=O)[C@H](Br)Cl,,,,,,0
Nc1ccc2c(c1)cccn2,,1,0.0,0.75,0.75,6
[O-][N+](=O)c1ccc(o1)c1cscn1,,1,0.0,0.5882352941176471,0.5882352941176471,3
COc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O,,1,0.15271849051945324,0.6597815094805467,0.8125,9
OC1C=Cc2c(C1O)cc1c(c2Br)ccc2c1cccc2,,1,0.044030926484078095,0.5875480208843428,0.631578947368421,15
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc([N+](=O)[O-])c2c1cccc2,,1,0.03949746115627647,0.6877752661164508,0.7272727272727273,16
CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)C,,0,0.7692307692307693,0.0,0.7692307692307693,2
O=C1NC(=O)c2c1cc(cc2)[N+](=O)[O-],,1,0.0,0.6,0.6,2
CN(c1ccc(cc1)N=Nc1ccccc1)CCC#N,,1,0.0,1.0,1.0,4
Cc1nccc2c1[nH]c1c2cccc1,,1,0.0,0.9166666666666667,0.9166666666666666,3
ClCc1cccnc1,,0,0.3737002002837682,0.12629979971623181,0.5,32
CC1CCc2c(C1)occ2C,,,,,,0
OCC12COC(N2C(OC1)c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],,1,0.06810980364464934,0.3436549022377036,0.4117647058823529,350
CN1CCOCC1,,0,0.31178436514774244,0.11678706342368615,0.42857142857142855,11
O=C/C(=C(/C(=O)O)\Cl)/C(Cl)Cl,,1,0.0,1.0,1.0,4
C[Si](N=N#N)(C)C,,,,,,0
COc1ccc2c(c1)nc1c(c2OC)cco1,,1,0.13905553757685893,0.684473874187847,0.8235294117647058,7
O=Nc1ccc(cc1)Sc1ccccc1,,1,0.052628600578900495,0.40191685396655397,0.45454545454545453,32
Nc1ccc(cc1)Oc1ccc(cc1)Oc1ccc(cc1)N,,1,0.0,0.8571428571428571,0.8571428571428571,3
OCC1OC(C(C1O)O)n1cnc2c1nc(nc2N)c1cccc(c1)[N+](=O)[O-],,1,0.0,0.9230769230769231,0.9230769230769231,4
O=c1cn[nH]c(=O)[nH]1.NCCO,,1,0.0,0.7142857142857143,0.7142857142857143,2
CCc1ccccc1Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)Nc1ccccc1CC,,1,0.11616492112841142,0.4552636503001599,0.5714285714285714,68
Cc1ccc(c(c1)N)C,,1,0.0,0.7142857142857142,0.7142857142857143,5
BrCC(CBr)Cl,,1,0.0,0.42857142857142855,0.42857142857142855,3
C1CCC(CC1)[N@@]1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,,1,0.16491650293814283,0.835083497061857,1.0,157
O=c1oc(c(o1)CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(c1n2C(C)S1)C(=O)O)C,,1,0.46549441806499586,0.5345055819350042,1.0,14
OC(=O)C(CC(=O)c1ccccc1N)N,,0,0.4088786784747989,0.23818014505461285,0.6470588235294118,31
O=NN1CCOC(C1)O,,1,0.0,1.0,1.0,29
O=C(c1cc(O)c(c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O)OC1OC(COC(=O)c2cc(O)c(c(c2)O)O)C(C(C1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O,,,,,0.36363636363636365,1
O=C1C[C@]2([C@@H]([C@H]1C)C2)C(C)C,,,,,1.0,1
N#CC(c1cccc(c1)Oc1ccccc1)O,,0,0.48585245033937335,0.15051118602426308,0.6363636363636364,43
O=C1c2c(cccc2C(=O)c2c1cccc2S(=O)(=O)O)[N+](=O)[O-],,1,0.0,0.7894736842105264,0.7894736842105263,3
c1ccccc1,,0,0.21839080459770113,0.11494252873563217,0.3333333333333333,28
OCCCCCl,,0,0.3892662268914407,0.18216234453713076,0.5714285714285714,22
O=CN(c1ccc2c(c1)cccc2)O,,1,0.2946043165467626,0.6053956834532375,0.9,3
Nc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)N,,1,0.0,0.8888888888888888,0.8888888888888888,3
Cc1cccc2c1cc1ccccc1c2,,1,0.1776360110094272,0.7112528778794617,0.8888888888888888,41
CC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CC=C3C(C1CC2)(C)CCC(C3)O)C,,0,1.0,0.0,1.0,4
O=C1C(=O)c2c3c1cccc3ccc2,,0,0.7,0.0,0.7,2
Cc1c2ccc3c(c2nc2c1cccc2)cccc3,,1,0.08835079252077814,0.6259349217649361,0.7142857142857143,14
CC(=O)[C@H](C(=O)Nc1ccccc1)/N=N/c1ccc(cc1Cl)c1ccc(c(c1)Cl)/N=N/[C@@H](C(=O)Nc1ccccc1)C(=O)C,,0,1.0,0.0,1.0,3
OC(=O)C[C@@H](C[C@H](/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)cccc2)O)O.[Na+],,1,0.09116301014627506,0.20151991668299324,0.2926829268292683,4
CCOc1ccccc1OC[C@@H]1CNCCO1.Cl,,1,0.45797504018197843,0.47059638838945017,0.9285714285714286,35
CCCCN(CC(c1ccc(cc1)O)O)N=O,,1,0.14059622517284553,0.3260704414938212,0.4666666666666667,60
c1ccc2c(c1)snc2,,1,0.17531331847631298,0.32468668152368696,0.5,21
Nn1nnc2-c(c1O)nc1c2cccc1,,1,0.08650436453170253,0.38968611165877365,0.47619047619047616,100
COc1cc(ccc1NC(=O)C)NC(=O)C,,1,0.0,0.6,0.6,2
N#CCC[C@H](C#N)C,,0,0.375,0.0,0.375,5
OCc1cc(ccc1O)C(=O)CN(C(C)(C)C)Cc1ccccc1,,0,0.5164048181431216,0.4335951818568785,0.95,27
Cc1ccc(c2c1c1ccccc1[nH]2)C,,1,0.0,0.7142857142857143,0.7142857142857143,5
CC([C@@H]1CC[C@@]2(CC1)OC2)(C)C,,0,0.77286051333381,0.22713948666619002,1.0,15
C=Cc1ccc(cc1)C,,0,0.42367374988162704,0.35410402789615075,0.7777777777777778,114
OC1C=Cc2c(C1O)cc1c(c2)ccc(c1)[N+](=O)[O-],,1,0.0757893974507532,0.9242106025492468,1.0,12
CC(=O)N(C)C,,0,0.14778325123152708,0.13793103448275862,0.2857142857142857,4
O[C@@H]1C2=C(C)C3([C@@](C(=O)C2=CC1(C)C)(C)O)CC3,,1,0.0,1.0,1.0,3
CC(=O)c1ccco1,,0,0.3126570448069145,0.05097931882944923,0.36363636363636365,9
Cc1ccc2c(c1)c(C)c1c(n2)c2ccccc2cc1,,1,0.10376341410824169,0.6962365858917583,0.8,15
CCCCCCCCCC=C,,0,1.0,0.0,1.0,6
CC(=CCc1ccc(c2c1oc1cc3OC4C(c3c(c1c2=O)O)(O)C=CO4)O)C,,1,0.0,1.0,1.0,2
CCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,,1,0.29509278744977996,0.7049072125502199,1.0,13
O=NN1CCC(=O)NC1=O,,1,0.03910922060424958,0.46089077939575046,0.5,20
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
C=CC(=O)c1ccc2c(c1)OCO2,,0,0.3532766402945906,0.07529478827683798,0.42857142857142855,37
O=C(Nc1ccc(cc1)[N+](=O)[O-])CC[C@@H](C(=O)O)N,,1,0.20967351288484312,0.7903264871151569,1.0,285
CCOC(=O)[C@H](Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,,0,1.0,0.0,1.0,2
C=CC=O,,1,0.05826126536185708,0.3417387346381429,0.4,13
Fc1ccccc1,,1,0.1458733543593732,0.29857109008507116,0.4444444444444444,43
Cc1ccc2c(c1)C1C(C)c3cc(C)ccc3N(C1=N2)C,,1,0.0,0.9444444444444444,0.9444444444444444,4
NNC(=O)c1[nH]c2c(c1N)cccc2,,1,0.1388779762844938,0.3874378131891904,0.5263157894736842,79
[O-][N+](=O)c1cn(c(n1)Cl)C[C@@H](COC)O,,,,,0.38095238095238093,1
c1cc2ccc3c4c2c(c1)c1cccc2c1c4c(cc3)cc2,,1,0.13280304340307797,0.867196956596922,1.0,47
CC(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,,1,0.0,0.8461538461538461,0.8461538461538461,8
Oc1ccc2c(c1)cccc2S(=O)(=O)O,,0,0.5118299664381032,0.1756700335618968,0.6875,4
CC(=O)Nc1cc(N=Nc2ccc(c(c2)NC(=O)C)C)ccc1C,,1,0.273972602739726,0.2974559686888454,0.5714285714285714,2
O=NN1CCC[C@@H](C1)Cl,,1,0.0,0.5555555555555556,0.5555555555555556,56
OC(=O)C[C@@H](C[C@H](/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)cccc2)O)O,,1,0.0927986906710311,0.20720130932896888,0.3,4
c1ccc2-c3c([C@H]4[C@@H](c2c1)O4)ccc1c3cccc1,,1,0.02378125558917926,0.7944005625926389,0.8181818181818182,28
Cc1cc(ccc1N=Nc1ccccc1)N(C)C,,1,0.33305951758643865,0.6669404824135613,1.0,13
O=Cc1ccc2-c1cc(ccc2C)C(=C)C,,1,0.1673578960746759,0.4437532150364353,0.6111111111111112,46