path: root/models/mutagenicity/crossvalidation/7/test/classification

OCC[C@]1(O)NC(=O)[C@]2([C@@H]1O2)C(=O)/C(=C/C=C/C(=C/C(=C/C(=C\C)/C(=O)OC)/C)/C)/C,1,0.0,0.8333333333333334,0.8333333333333334,2
Nc1cccc2c1cccn2,1,0.34784482758620694,0.40215517241379317,0.75,7
Nc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-],1,0.0,0.5454545454545454,0.5454545454545454,2
O=C1N(C)CCCN1C,,,,0.21428571428571427,1
Nc1sc2c(n1)cc(c(c2)Cl)Cl,1,0.17278480682354277,0.2887536547149188,0.46153846153846156,11
c1ccc2c(c1)c(CC[C@H]1CO1)ccc2,1,0.0,1.0,1.0,5
COc1cccc(c1)[N+](=O)[O-],1,0.10206821900150387,0.7161135991803145,0.8181818181818182,16
C[C@@]1(CO1)C=C,0,0.5577689243027888,0.4422310756972111,1.0,6
BrC(C(Br)(Br)Br)Br,,,,0.2,0
OC1C=Cc2c(C1O)c(Cl)c1c(c2)c2ccccc2cc1,1,0.07259157419228125,0.5589873731761398,0.631578947368421,9
O=C(OC(C)(C)C)OC(=O)OC(C)(C)C,0,0.3333333333333333,0.0,0.3333333333333333,2
Nc1ccc2c(c1)cns2,1,0.09605940510052786,0.47536916632804344,0.5714285714285714,73
CCCCCC[N+](=O)[O-],0,0.875,0.0,0.875,2
N#CCCN(c1ccc(cc1)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-])CC,1,0.0,0.7142857142857143,0.7142857142857143,4
Brc1cc2c(c(c1O)Br)Oc1c(C32OS(=O)(=O)c2c3cccc2)cc(c(c1Br)O)Br,0,0.7368421052631579,0.0,0.7368421052631579,5
COc1ccc(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC,1,0.11977831320102733,0.1879139944912804,0.3076923076923077,45
CCC(=O)O.[Na+],0,0.7702689948088722,0.029731005191127893,0.8,24
Cc1ccccc1c1nc2c(o1)cccc2,0,0.7333333333333333,0.0,0.7333333333333333,5
COc1cc(c(cc1/N=N/c1c(O)ccc2c1ccc(c2)S(=O)(=O)O)C)S(=O)(=O)O.[Na+].[Na+],0,0.9583333333333335,0.0,0.9583333333333334,4
CN1CCC(=CC1)c1ccccc1,0,0.23529411764705882,0.0,0.23529411764705882,4
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
Oc1c2c(OC3C2C=CO3)cc2c1c(=O)c1c(o2)cccc1O,1,0.1911142515248675,0.8088857484751325,1.0,8
CCCCCCCCCCCC[C@H]1CO1,0,0.7903225806451613,0.20967741935483872,1.0,10
CCNC(=O)NC(=O)/C(=N/OC)/C#N,,,,0.14285714285714285,0
[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2cccc3)c(cc1)[N+](=O)[O-],1,0.03416168626449892,0.9658383137355011,1.0,95
CCOP(=S)(Oc1cnc2c(n1)cccc2)OCC,1,0.11700837811295842,0.16870590760132728,0.2857142857142857,12
N#C/C=C\C#N,0,0.7627118644067796,0.23728813559322035,1.0,3
OCCCN=N,0,0.1801037246581801,0.10561056105610561,0.2857142857142857,5
NC(C(=O)O)CS/C(=C(/C(Cl)(Cl)Cl)\Cl)/Cl,1,0.2787156854606887,0.7212843145393113,1.0,18
OC[C@H]1CO1,1,0.0,0.7142857142857143,0.7142857142857143,3
O=Cc1ccccc1Cl,0,0.7,0.0,0.7,3
O=C([C@H]1[C@@H](C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,0,0.2490684588934042,0.2009315411065958,0.45,11
COP(=S)(SCC(=O)N(C=O)C)OC,0,0.3020421607378129,0.16462450592885378,0.4666666666666667,4
[O-][N+](=O)c1c(Cl)c(Cl)c2c(c1Cl)Oc1c(O2)c(Cl)c(cc1)Cl,1,0.3012869811994343,0.3237130188005657,0.625,52
Cc1ccc2c(c1)cc(cc2)[N+](=O)[O-],1,0.15937788923084717,0.8406221107691529,1.0,24
C[n+]1cccc(c1)C(=O)O,0,0.4444444444444444,0.0,0.4444444444444444,20
COc1ccc(cc1)/C=C/c1ccc(cc1)N,1,0.0,0.8333333333333333,0.8333333333333334,6
CC(C(=O)OC)CN=N#N,1,0.11696258719086874,0.13303741280913128,0.25,11
BrCBr,,,,0.0,0
Nc1ccc2c(c1)nc1c(c2)ccc(c1)N.Cl,1,0.0,0.9,0.9,10
O=NN(c1ccccn1)C,0,0.3116128019060058,0.07300258270937879,0.38461538461538464,19
Nc1ccc(c(c1)N)O,1,0.12621916236374067,0.540447504302926,0.6666666666666666,5
COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)CCO3,1,0.2670790536220802,0.7329209463779198,1.0,7
ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)Cc1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl,0,0.7083333333333334,0.0,0.7083333333333334,3
CC(=O)N,1,0.12128279883381923,0.16443148688046647,0.2857142857142857,15
CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0,0.3086782910805331,0.14132170891946697,0.45,7
Cc1ccc(cc1)S(=O)(=O)OCC1OC1,1,0.25339366515837103,0.746606334841629,1.0,3
COc1c2ccc(=O)oc2cc2c1cco2,0,0.6354969950346582,0.11450300496534188,0.75,6
Oc1ccc(cc1)CCC(=O)c1c(O)cc(cc1O)O,0,0.5294117647058824,0.0,0.5294117647058824,2
OCC1OC(CC1O)n1cc(I)c(nc1=O)N,0,0.6190476190476191,0.0,0.6190476190476191,5
OCCN(CCO)CCO,1,0.3636363636363636,0.4363636363636364,0.8,2
CCCCCCCCCCCCN(N=O)C,1,0.0,0.8888888888888888,0.8888888888888888,6
CC(C1C(=O)N2C1SC(=C2C(=O)O)C1CCCO1)O,,,,0.9473684210526315,1
[O-][N+](=O)NC(=N)NC,1,0.05732581879809143,0.32728956581729324,1.0,7
CCOC(=O)[C@@H](c1ccccc1)SP(=S)(OC)OC,0,0.36129704036024246,0.059755591218704884,0.42105263157894735,18
CCCCCCCCCCCCOS(=O)(=O)O,0,0.9000000000000001,0.0,0.9,2
[O-][N+](=O)c1ccc2c(c1)oc1c2cc(cc1)[N+](=O)[O-],1,0.0,0.8461538461538461,0.8461538461538461,5
COc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,0,0.3320158102766798,0.30434782608695654,0.6363636363636364,4
COc1ccc(cn1)N=Nc1ccc(cc1)N(C)C,1,0.13633225779677893,0.3636677422032211,0.5,70
NCCCN1CCN(CC1)CCCN,0,0.5934484038604306,0.03155159613956941,0.625,13
Cc1cc(ccc1C)N=Nc1c(O)ccc2c1cccc2,0,0.42234351970437206,0.4011858920603339,0.8235294117647058,25
c1ccc2c(c1)c1cc3c(cc1cc2)ccc1c3cncc1,1,0.07548050553733765,0.9245194944626624,1.0,10
Cc1c(C)ccc(c1C)C,1,0.34285714285714286,0.45714285714285724,0.8,2
Cc1ncc[nH]1,0,0.2727272727272727,0.0,0.2727272727272727,2
CC/C=C/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,1,0.0,1.0,1.0,10
Cc1cc(ccc1N=Nc1c(O)ccc2c1cccc2)N=Nc1ccccc1C,1,0.47174009676734124,0.5282599032326588,1.0,20
c1cc2ccc3c4c2c(c1)ccc4cc1c3[C@@H]2O[C@@H]2CC1,1,0.11465775146169128,0.6186755818716421,0.7333333333333333,304
Oc1ccc2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-],1,0.030849226152047597,0.9691507738479523,1.0,30
Cc1ccccc1Br,1,0.23982130236781382,0.26017869763218615,0.5,107
COc1cc(N)ccc1N,1,0.07623414010022392,0.6737658598997761,0.75,11
[O-][N+](=O)[CH-]CCCC,0,0.5984465782624528,0.06822008840421373,0.6666666666666666,35
CC(C1=CC2=CCC3C(C2CC1)(C)CCCC3(C)C(=O)O)C,0,0.8314681387405025,0.16853186125949743,1.0,15
CCS(=O)(=O)CCn1c(C)ncc1[N+](=O)[O-],1,0.08223580663143719,0.3883524286626805,0.47058823529411764,8
COc1nncc2c1cncc2,0,0.7142857142857143,0.0,0.7142857142857143,2
C[C@@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O,0,0.6483947194934,0.35160528050659995,1.0,54
CCCC[C@H](COC(=O)c1ccccc1C(=O)OC[C@@H](CCCC)CC)CC,0,0.8000000000000002,0.0,0.8,16
C/C(=N/O)/CC,,,,1.0,1
O=Nc1cc2OCOc2cc1O,0,0.35521101113967446,0.061455655526992295,0.4166666666666667,5
CCN(CCN1C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1F)CC,0,0.3821072948461402,0.1364112236723783,0.5185185185185185,11
O=NN(Cc1cccc(c1)C(F)(F)F)C,1,0.0,0.6666666666666666,0.6666666666666666,2
CCOC(=O)C(CS)N,0,0.28189135571601526,0.08174500792034839,0.36363636363636365,31
OC1C=Cc2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2,1,0.08252607550485618,0.9174739244951438,1.0,36
O=C1c2ccccc2C(=O)c2c1ccc(c2O)C,1,0.10091648645865514,0.6683142827721141,0.7692307692307693,7
COc1cc(O)c2c(c1)c1c(C)cc(cc1oc2=O)O,0,0.43688673683390866,0.40521852632398603,0.8421052631578947,47
c1ccc(cc1)c1ccccc1c1ccccc1,1,0.18009868421052633,0.8199013157894738,1.0,27
O=NN(C(=O)N)CC(=O)O,1,0.0,0.46153846153846156,0.46153846153846156,16
C1CCc2c(C1)cccc2,0,0.323041464874188,0.17695853512581197,0.5,77
O=CCC=O,,,,0.16666666666666666,0
O=C([C@H]1CCCC[C@@H]1C(=O)OC[C@@H]1OC1)OC[C@@H]1OC1,1,0.14809746752392391,0.28940253247607606,0.4375,29
O[C@H]1C=Cc2c([C@@H]1O)ccc1-c3c4c(-c21)cccc4ccc3,1,0.07038955141969691,0.7531398603450089,0.8235294117647058,33
COc1cc(cc(c1OC)OC)C1OCC2C1COC2c1cc(OC)c(c(c1)OC)OC,0,0.18173719691979065,0.13076280308020932,0.3125,14
BrCc1ccc(cc1)[N+](=O)[O-],0,0.6365471057701129,0.18163471241170537,0.8181818181818182,4
O/N=C/c1cccc[n+]1COC[n+]1ccc(cc1)C(=O)N.Cl.Cl,0,0.8614944329161359,0.07968203767209929,0.9411764705882353,7
OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,0,0.41113380360546814,0.04341165093998643,0.45454545454545453,35
OC(=O)C(Cc1ccc(cc1)O)N,0,0.4595791492722554,0.29042085072774454,0.75,6
CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C,,,,0.95,1
[O-][N+](=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-],0,0.2897086238923739,0.1547358205520705,0.4444444444444444,7
COC1=CC(=O)C=CC1=O,0,0.29957964571935486,0.11708702094731178,0.4166666666666667,16
O=C1N(CCN2C(=O)c3c(C2=O)c(Br)c(c(c3Br)Br)Br)C(=O)c2c1c(Br)c(c(c2Br)Br)Br,0,0.2727272727272727,0.0,0.2727272727272727,3
C=CN1CCCC1=O,,,,0.25,1
[O-][N+](=O)c1ccc(c(c1)C)C,1,0.24941976446935932,0.47785296280336803,0.7272727272727273,18
O=C1CCCCC1=O,0,0.25,0.0,0.25,2
Cc1cnc2c(n1)cc(c1c2nc(n1C)N)C,1,0.0,1.0,1.0,12
CC(=O)Nc1scc(n1)c1ccc(o1)[N+](=O)[O-],1,0.0,0.7499999999999999,0.75,2
NC(=N)c1c(F)c(F)ccc1C(F)(F)F,0,0.47375615492026163,0.05957717841307171,0.5333333333333333,6
O[C@@H]1[C@@H](O)[C@@H]2O[C@@H]2c2c1ccc1c2cc2c(n1)ccc1c2cccc1,1,0.22339895070773036,0.7766010492922696,1.0,35
CCOC[C@H]1CO1,1,0.0,0.5714285714285714,0.5714285714285714,2
[O-][N+](=O)c1cc2c(C(C(=O)OCC)C#N)snc2cc1,1,0.0,0.6666666666666666,0.6666666666666666,2
COc1cc(ccc1N)c1ccc(c(c1)OC)N.Cl.Cl,1,0.0,0.9,0.9,3
CCN(C(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)N(CC)CC)N)CC,1,0.1622312341422004,0.2752687658577996,0.4375,24
CCOC(=O)CSc1ccc2-c3ccccc3C(=O)c3c2c1ccc3,1,0.22165162488283743,0.36925746602625353,0.5909090909090909,20
Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)(O)CC(S(=O)(=O)CC)C)\CC,1,0.2591024555461473,0.46089754445385267,0.72,4
Cc1ccc(c(c1O)C)C,0,0.41385757282621377,0.2111424271737863,0.625,61
OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],1,0.0,0.6,0.6,4
CCCCCCCC[C@H]1CO1,0,0.7903225806451613,0.20967741935483872,1.0,10
CNC[C@H](c1ccc(c(c1)O)O)O.Cl,0,0.9166666666666666,0.0,0.9166666666666666,4
CC(=O)N(c1ccccc1C)O,0,0.6153846153846154,0.0,0.6153846153846154,3
CCOC(=O)[C@H](Br)C,0,0.6999020055173802,0.3000979944826197,1.0,33
CC(c1ccccc1)N(C)C,0,0.7871797361535963,0.21282026384640376,1.0,13
OCCN1CCNCC1,0,0.4674046488954396,0.24688106539027474,0.7142857142857143,19
COc1cc2O[C@@H]3[C@H](c2c2c1c1CC[C@@H](c1c(=O)o2)O)C=CO3,1,0.0,0.8,0.8,5
COc1c(N)cc(c(c1C)N)C,1,0.11757881448628807,0.42088272397525034,0.5384615384615384,46
Nc1ccc(cc1)NC(=O)c1ccc(cc1)C(=O)O,0,0.2805627634429156,0.25789877501862285,0.5384615384615384,69
[O-][N+](=O)c1ccc2c(c1)ccc1c2cc2ccc3c(c2c1)cccc3,1,0.04409854171274412,0.8725681249539226,0.9166666666666666,72
Cc1cc(ccc1/N=N/c1ccccc1)N(C)C,1,0.26012757849391105,0.739872421506089,1.0,12
O[C@H]([C@H](C(=O)O)O)C(=O)O.CCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C)CC(=C1)C,1,0.0,0.84,0.84,4
O[C@H]1[C@H](O)[C@@H]2O[C@@H]2c2c1ccc1c2nc2c(c1)ccc1c2cccc1,1,0.0695347308450807,0.9304652691549194,1.0,17
NC(=O)c1ccccc1,0,0.7142857142857143,0.0,0.7142857142857143,2
CC[C@H]1CO1,1,0.2270392198759585,0.2729607801240415,0.5,51
BrCCSCC(C(=O)OC)NC(=O)C,1,0.19839679358717438,0.8016032064128257,1.0,4
S=C(NC1CCCCC1)NC1CCCCC1,1,0.11764705882352941,0.1323529411764706,0.25,2
Nc1ccc(cc1)N=Nc1ccccc1,1,0.12716763005780346,0.8728323699421965,1.0,6
CONC(=O)Nc1ccc(cc1)Br,0,0.5384615384615384,0.0,0.5384615384615384,2
ONc1cc(C)ccc1C,1,0.0,0.7,0.7,2
Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N,1,0.1733074037708097,0.3651541346907287,0.5384615384615384,126
COc1ccc(cc1)O,0,0.350631523350309,0.3160351433163576,0.6666666666666666,209
Cc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,0,0.75,0.0,0.75,3
O=N#Cc1cc(C)cc(c1)C#N=O,0,0.2222222222222222,0.0,0.2222222222222222,3
OC(=O)CCc1ccccc1,0,0.23600430842663542,0.1389956915733646,0.375,50
Nc1ccc(cc1)N=Nc1cccc(c1N)N,1,0.0,0.7,0.7,4
O[C@@H]1CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H]([C@H](O2)C[C@H](/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H]([C@H]([C@H]([C@@H](OC(=O)C[C@@H](C1)O)C)C)O)C)O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)N)O)C(=O)O,0,0.22727272727272727,0.0,0.22727272727272727,10
Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0,0.5124250214224507,0.15424164524421594,0.6666666666666666,4
O[C@H](COC(=O)C(=C)C)COc1ccc(cc1)C(c1ccc(cc1)OC[C@@H](COC(=O)C(=C)C)O)(C)C,0,1.0,0.0,1.0,2
NCCNCCNCCNCCN,1,0.4757281553398057,0.524271844660194,1.0,6
CCN(CC)CC,0,0.38235294117647056,0.11764705882352942,0.5,9
OCCN(CC(=O)N(C(Cc1ccccc1)(C)C)C)CC(=O)N(C(Cc1ccccc1)(C)C)C,0,0.23529411764705882,0.0,0.23529411764705882,2
O=C(c1ccc(cc1)N)OCCCOC(=O)c1ccc(cc1)N,0,0.24943333456419142,0.15056666543580866,0.4,112
N#Cc1cccc(c1)[N+](=O)[O-],0,0.5070602789983363,0.31112153918348195,0.8181818181818182,5
CC(=O)CCC1C2C1(C)CC1C(C2)C(=C)C(=O)O1,0,0.1729196348477653,0.16041369848556802,0.3333333333333333,5
N#[N+]c1cccc2c1C(=O)c1c(C2=O)cccc1.Cl,1,0.2401674679558749,0.6689234411350341,0.9090909090909091,77
OC(=O)C1=CC2=CCC3C(C2(CC1)C)CCC1(C3CCC1C(=O)NC(C)(C)C)C,0,0.9197333256398225,0.0802666743601776,1.0,8
O=C(c1ccccc1)[C@@H]1O[C@H]1c1ccc(cc1)[N+](=O)[O-],0,0.7422921297087821,0.2577078702912179,1.0,10
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccccc2c1Cl,1,0.08522538494854541,0.9147746150514544,1.0,25
ONc1[nH]cnc2-c1ncn2,1,0.0,0.6153846153846154,0.6153846153846154,3
C=CC(=O)OC(C)(C)C,0,0.35715416526248417,0.08729027918196024,0.4444444444444444,29
C[C@@H]1O[C@@H](C)CN(C1)N=O,1,0.0,1.0,1.0,2
O=C1CCC(C(=O)N1)N1C(=O)c2c(C1=O)cccc2,0,0.7175817526505486,0.2824182473494515,1.0,8
OC1C2OC2c2c(C1O)ccc1c2cc2ccccc2c1C,1,0.13558597614376527,0.8644140238562348,1.0,36
COc1c(O)c2N(CCc2c2c1[nH]c(c2)C(=O)N1CC2C3(C1=CC(=O)c1c3c(C)c[nH]1)C2)C(=O)c1cc2c([nH]1)c(OC)c(c1c2CCN1C(=O)N)O,,,,1.0,1
OC[C@H]1O[C@H](C[C@H]1O)n1cc(CO)c(=O)[nH]c1=O,0,0.5475292264323024,0.2143755354724594,0.7619047619047619,16
OCCCCCCC/C=C/C=C/C,0,0.2954873777080402,0.08912800690734442,0.38461538461538464,27
CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)ccc1,1,0.0,0.7857142857142858,0.7857142857142857,9
[O-][N+](=O)c1cc(Br)c(c(c1)[N+](=O)[O-])N,1,0.061277628963741976,0.47718390949779654,0.5384615384615384,289
Cl/C(=C\[C@@H]1[C@@H](C1(C)C)C(=O)O)/C(F)(F)F,0,1.0,0.0,1.0,8
OCc1ccc(cc1)OC(=O)C,0,0.3763285833089556,0.1621329551525828,0.5384615384615384,36
C=O,,,,0.0,0
COCCOC(=O)C(C(=O)c1ccccc1C(F)(F)F)(c1ccc(cc1)C(C)(C)C)C#N,1,0.04912880458756065,0.19087119541243933,0.24,5
Clc1ccc2c(c1)cccc2,1,0.19627557884302202,0.6787244211569781,0.875,4
Nc1ccc(cc1)Br,1,0.14855729821687938,0.35144270178312065,0.5,161
CCCCCCCC[C@@H]1O[C@H]1CCCCCCCC(=O)OC[C@@H](CCCC)CC,0,1.0,0.0,1.0,5
C/C=C/C,0,0.2983050847457627,0.10169491525423728,0.4,3
[O-][N+](=O)c1c(cc2c3c1-c1ccccc1-c3ccc2)[N+](=O)[O-],1,0.021054911729665334,0.671252780578027,0.6923076923076923,36
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,1,0.06932674489489864,0.9306732551051015,1.0,22
CN(CCN(c1ccccc1)Cc1ccccc1)C,0,0.3867293608947613,0.15173217756677715,0.5384615384615384,35
COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0,1.0,0.0,1.0,4
COC(=O)c1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,1,0.0,0.7727272727272727,0.7727272727272727,7
[O-][N+](=O)c1cc(C)c(c(c1)[N+](=O)[O-])C,1,0.0,0.6363636363636364,0.6363636363636364,5
N/N=C/1\N=NC=C2[C@@H]1C=CC=C2.Cl,1,0.0,0.9230769230769231,0.9230769230769231,2
Cc1ccncc1,0,0.2685166375492626,0.06481669578407075,0.3333333333333333,30
COP(=O)(Oc1c(Cl)cc(cc1Cl)C)OC,0,0.2530516590234691,0.04694834097653088,0.3,8
OCC1OC(C(C1O)O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-],1,0.20632879814242674,0.7167481249344964,0.9230769230769231,7
OS(=O)(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1,0,0.642857142857143,0.0,0.6428571428571429,3
O=NN1CCCC1,1,0.0,0.8333333333333334,0.8333333333333334,12
CC(=O)Nc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C,1,0.33101529902642557,0.6689847009735745,1.0,5
COc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,1,0.0,0.9473684210526314,0.9473684210526315,9
Clc1ccc2-n3nc(nc3CN=C(c2c1)c1ccccc1Cl)C(=O)N(C)C,0,0.44002653165657335,0.0599734683434267,0.5,12
NC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],1,0.0,0.6875,0.6875,14
ClCCC(CBr)Br,1,0.05067679045306257,0.39376765399138186,0.4444444444444444,18
COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](Cl)[C@H](C(=O)c1c(=O)o2)Cl)C=CO3,1,0.0,0.6551724137931034,0.6551724137931034,5
Nc1ccc(cc1)CCc1ccc(cc1)N,1,0.0,0.8571428571428571,0.8571428571428571,2
COc1nncc2c1cccn2,1,0.14796475612237234,0.3520352438776277,0.5,56
CCC(=O)OCc1cccc(c1)[N+](=O)[O-],0,0.4880689146858302,0.3785977519808366,0.8666666666666667,7
ClCCCC(=O)N(c1snc2c1cccc2)CC,1,0.3059348851656992,0.4309072200974587,0.7368421052631579,5
CCCCON(C(=O)c1ccc(cc1)c1ccccc1)OC(=O)C,1,0.0,0.8823529411764706,0.8823529411764706,11
CC[Si](CC)(Cl)Cl,,,,0.0,0
OC(=O)[C@@H]1CSCN1,0,0.16447985004686036,0.10824742268041236,0.2727272727272727,5
CC(=O)OCc1ccccc1/N=N/c1ccc(cc1)N(C)C,1,0.09730538922155688,0.667400493131384,0.7647058823529411,7
O=C(c1cccc(c1)[N+](=O)[O-])ON(C(=O)c1ccccc1)OCc1ccccc1,1,0.0,0.9499999999999998,0.95,9
Cc1ccccc1N=Nc1c(O)ccc2c1cccc2,1,0.3857409757975954,0.6142590242024045,1.0,20
BrCC(C)(C)C,,,,0.2857142857142857,1
CC(=O)OC1C(=O)OC2C1OC(=O)C2OC(=O)C,0,0.6524180683026746,0.3475819316973254,1.0,16
OCCC(C)C,0,0.3059987022576242,0.0576376613787394,0.36363636363636365,25
ClC([C@H]1OC1)(Cl)Cl,1,0.0,0.375,0.375,15
CC(Sc1cc(ccc1N)Cc1ccc(c(c1)SC(C)C)N)C,1,0.1681897874935221,0.4032387839350493,0.5714285714285714,28
c1ccc2c(c1)cc1c(c2)ccc2c1cccc2,1,0.10878417684700407,0.8912158231529959,1.0,58
COc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O,1,0.06848663044506484,0.7440133695549351,0.8125,10
COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O,1,0.0,1.0,1.0,8
C[C@H](C(=O)NCc1ccccc1)Br,1,0.0,0.6923076923076923,0.6923076923076923,7
O=NN1CCC[C@@H](C1)O,1,0.0,0.7,0.7,3
Nc1ccc2c(c1N=Nc1ccc(cc1)[N+](=O)[O-])cccc2,0,0.41367521367521365,0.3196581196581197,0.7333333333333333,4
CC(Oc1ccc2c(c1)occ(c2=O)c1ccccc1)C,1,0.237127837668844,0.3253721623311559,0.5625,59
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,0,0.5441430406167388,0.40585695938326105,0.95,108
COc1ccccc1O,1,0.2217147831037518,0.2782852168962482,0.5,209
Nc1cnc2c(c1C)nc1n2cccc1C,1,0.0,0.6842105263157895,0.6842105263157895,2
CCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCC,0,0.6666666666666666,0.0,0.6666666666666666,4
CCCCN([C@H](OC(=O)C)CCC)N=O,1,0.04264902786121467,0.5198509721387854,0.5625,47
BrC=C,,,,0.25,1
Brc1ccc(cc1)c1ccc(cc1)C(CC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1)O,0,0.18973792636184428,0.10058465428331702,0.2903225806451613,14
Nc1cccc2c1c(N)c1c(n2)cccc1,1,0.0,0.7272727272727273,0.7272727272727273,12
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)CO,0,0.85,0.0,0.85,6
CCO,0,0.2857142857142857,0.0,0.2857142857142857,3
COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)OC1CC(O)C(C(O1)C)OC1CCC(=O)C(O1)C)O)C(=O)c1c(C3=O)cccc1O,1,0.0,0.7777777777777778,0.7777777777777778,7
OC1C=CC=CC1O,1,0.12029161603888214,0.8797083839611178,1.0,5
[O-][N+](=O)c1c2CCCCc2c2c3c1ccc1c3c(cc2)ccc1,1,0.09352329517975173,0.6564767048202482,0.75,9
OC(=O)C(CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl)N,1,0.0,1.0,1.0,3
[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3,1,0.1482913934925134,0.6978624526613326,0.8461538461538461,20
NC(C(=O)O)CSC(C(Br)Br)(F)F,0,0.27282750988886795,0.22717249011113205,0.5,23
CCCC(=O)OCC,0,0.6363636363636364,0.0,0.6363636363636364,3
Cc1cc(C)c(cc1C)C,0,0.6,0.0,0.6,2
[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c([C@H]3[C@@H]2O3)ccc1,1,0.036207621919152964,0.713792378080847,0.75,20
NC(C(=O)O)CSC(C(F)F)(F)F,0,0.315728673433232,0.25569989799533943,0.5714285714285714,23
CC(=O)c1ccc[nH]1,0,0.6379470587045007,0.25094183018438804,0.8888888888888888,9
COc1cc(OC)nc(n1)N,0,0.39999999999999997,0.0,0.4,12
N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cc(cc1)N=N#N,1,0.0,0.9090909090909091,0.9090909090909091,11
CCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C#N)C[C@@H](C1)C,1,0.0,1.0,1.0,3
NCN,,,,0.0,0
CCc1ccc(cc1)C(c1ccc(cc1)CC)C(Cl)Cl,0,0.35332823244819184,0.10121722209726268,0.45454545454545453,15
OCc1cc(ccc1O)C(=O)CN(C(C)(C)C)Cc1ccccc1.Cl,0,0.5097060402829926,0.4402939597170074,0.95,20
ClCc1cnc(nc1Cl)Cl,,,,0.3333333333333333,1
C[C@H]1CC[C@H]2[C@@H]([C@@]3([C@@H]1C=CC3=O)C)OC(=O)C2=C,0,1.0,0.0,1.0,2
[O-][N+](=O)c1ccc(cc1)S(=O)(=O)O,0,0.8333333333333335,0.0,0.8333333333333334,4
Cc1ccc2-c3c(Cc2c1)cc(cc3)C,0,0.4730101359314842,0.16335350043215208,0.6363636363636364,4
O=C(NC(c1nc2c(s1)cccc2)S)NC(c1nc2c(s1)cccc2)S,0,0.4082359488035614,0.05843071786310518,0.4666666666666667,8
OC[C@@]12SS[C@@]3(N(C1=O)[C@@H]1[C@@H](O)C=CC=C1C3)C(=O)N2C,,,,1.0,1
OC[C@@H]1O[C@H](CN=[N+](C)[O-])[C@H]([C@@H]([C@H]1O)O)O,0,0.2125876223340377,0.09510468535827006,0.3076923076923077,16
ClCCN(CCCl)CCC[C@H](Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C,1,0.0,1.0,1.0,5
CC(OC1OC(=O)C(=C1Cl)Cl)C,1,0.0,0.5384615384615384,0.5384615384615384,2
Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],1,0.08843202584683729,0.6893457519309405,0.7777777777777778,10
CNC(=O)Oc1ccccc1,1,0.18628454452405324,0.6137154554759467,0.8,4
Oc1ccc2c(c1O)c(C)c1c(c2)c2ccccc2cc1,1,0.0,0.6153846153846154,0.6153846153846154,4
C[C@@H]1C=Cc2c1ccc1c2ccc2c1cccc2,1,0.07994594384548731,0.4200540561545127,0.5,378
C1COCCOC2CCCCC2OCCOCCOCCOC2C(OCCO1)CCCC2,0,1.0,0.0,1.0,4
Nc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N,1,0.13393924898349677,0.8660607510165033,1.0,17
CC(c1ccc(cc1)C(C)(C)C)O,0,0.4176785129017804,0.13787704265377523,0.5555555555555556,24
CC(=O)OCc1ccccc1N=Nc1ccc(cc1)N(C)C,1,0.09730538922155688,0.667400493131384,0.7647058823529411,7
ClCCN(c1cc(ccc1C)C(P(=O)(O)O)(P(=O)(O)O)O)CCCl,1,0.092,0.2413333333333333,0.3333333333333333,5
CC[C@H]([N+](=O)[O-])[C@H](O)C,0,0.3639071990441103,0.1815473464104351,0.5454545454545454,14
Clc1ccc(c(c1)Cl)Oc1ccc(cc1)[N+](=O)[O-],1,0.3203703040931487,0.47962969590685134,0.8,8
CCOS(=O)(=O)c1ccccc1,1,0.0,0.6363636363636364,0.6363636363636364,2
CN(c1ccc(cc1)/N=N/c1cccnc1)C,0,0.4921617669167794,0.17450489974988723,0.6666666666666666,7
O=c1cn[nH]c(=O)[nH]1.CCCCCCCC/C=C\CCCCCCCCN,0,0.4266394266984368,0.10277233800744556,0.5294117647058824,34
O=NC([N+](=O)[O-])(C)C,0,0.1111111111111111,0.1111111111111111,0.2222222222222222,2
CCCCCCCCCCC,0,1.0,0.0,1.0,6
CCCC(=O)Nc1snc2c1cccc2,0,0.5874502458440645,0.17725563650887657,0.7647058823529411,8
O=C1OC(=O)c2c1cccc2,0,0.41530499989411873,0.08469500010588128,0.5,43
O=C1CCCCCN1,0,0.629593286389494,0.03707338027717263,0.6666666666666666,13
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)nc2c1cccc2,1,0.03638482593074149,0.9636151740692586,1.0,53
c1ccc2-c3c4c(-c2c1)c1ccccc1cc4ccc3,1,0.06694214876033058,0.9330578512396694,1.0,71
[O-][N+](=O)NC(=N)N(N=O)CCCCC,1,0.0,1.0,1.0,5
CP1(C)NP(C)(C)NP(N1)(C)C,,,,0.0,0
Fc1cc2cccnc2c2c1cccn2,1,0.1578034682080925,0.44219653179190743,0.6,4
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O,1,0.14755927859908244,0.6024407214009176,0.75,16
CCCCCCCCCCCCCCCCCCCCCCCCCCCCO,0,0.9144893111638954,0.0855106888361045,1.0,7
CCCCCCCCCCCCCCCC(=O)O,0,1.0,0.0,1.0,12
CCC1(C(=O)NC(=O)NC1=O)c1ccccc1,0,0.38393372774990053,0.11606627225009945,0.5,7
Nc1ccccn1,1,0.2423997321013159,0.25760026789868407,0.5,45
N#Cc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-],1,0.13987825411216165,0.7172646030306955,0.8571428571428571,6
COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](O)CC(=O)c1c(=O)o2)C=CO3,1,0.0,1.0,1.0,6
O=NN1CCN([C@H](C1)C)N=O,1,0.0,0.7500000000000001,0.75,2
Cc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,1,0.07669873787278524,0.8121901510161035,0.8888888888888888,45
ClC(/C(=C(/C(=O)O)\Cl)/C(=O)O)Cl,1,0.0,1.0,1.0,3
CN(CCO[C@@H](c1ccccc1C)c1ccccc1)C,0,0.4915732419676606,0.2584267580323394,0.75,26
Nc1ccc(c(c1)N)N=Nc1ccccc1,1,0.0,0.9090909090909091,0.9090909090909091,6
CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,1,0.18181818181818182,0.38961038961038963,0.5714285714285714,2
Oc1ncc(cc1S(=O)(=O)C)C(F)(F)F,0,0.22915031151347107,0.08663916217073944,0.3157894736842105,7
COP(=O)(OC)OC,0,0.4357142857142857,0.0642857142857143,0.5,6
N#N=NCCC(C(=O)O)N,0,0.31970669049256156,0.22574785496198388,0.5454545454545454,40
O(Cc1ccccc1)Cc1ccccc1,0,0.41837797448666225,0.2482886921800044,0.6666666666666666,66
Cc1cc(C)c2c(c1N)nsn2,1,0.0996886600407137,0.47173991138785776,0.5714285714285714,15
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0,1.0,0.0,1.0,2
CCOP(=S)(S[C@@H]1OCCO[C@H]1SP(=S)(OCC)OCC)OCC,0,0.45454545454545453,0.0,0.45454545454545453,6
[O-][N+](=Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0,0.37691142030582725,0.3289709326353492,0.7058823529411765,4
Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)O,0,0.7058823529411765,0.0,0.7058823529411765,2
CCCC[C@H](CO)CC,0,0.5714285714285714,0.0,0.5714285714285714,2
O/N=C/C1N(COCCC([N+](=O)[O-])(C)C)C=CN1C,0,0.5909090909090909,0.0,0.5909090909090909,7
CC(C(C)C)C,0,0.32195121951219513,0.1780487804878049,0.5,7
NC(=O)CN1C[C@@H](CC1=O)O,,,,0.21428571428571427,1
[O-][N+](=O)c1ccc(cc1)Nc1[nH]cnc2-c1ncn2,1,0.21503759398496244,0.4691729323308271,0.6842105263157895,3
Cc1ccc(cc1)N(C)C,1,0.0,0.5833333333333334,0.5833333333333334,4
Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0,0.5243922196489015,0.04082517165544628,0.5652173913043478,33
CCOP(=O)(O/C(=C\Cl)/c1ccc(cc1Cl)Cl)OCC,0,0.6842105263157895,0.0,0.6842105263157895,2
C[C@H](COC(C)(C)C)O,0,0.3193156566349346,0.18068434336506542,0.5,14
O=C1CCC2(C(=C1)C1CC1C1C2CCC2(C1C1CC1C12CCC(=O)O1)C)C,0,0.9745949424147746,0.025405057585225488,1.0,29
COc1ccc2c3c1cccc3OC(=C2)[N+](=O)[O-],1,0.17858685523589546,0.5436353669863268,0.7222222222222222,31
OCc1ccc2c(c1)nc1c(c2C)ccc2c1cccc2,1,0.16231362655567033,0.6612157852090355,0.8235294117647058,12
ClCC1=C(Cl)C(=O)OC1O,1,0.0,1.0,1.0,5
C[C@H](CCl)O,0,0.29303500541320826,0.20696499458679177,0.5,19
Clc1[nH]c(=O)c(cc1Cl)Cl,0,0.24246653956890515,0.07003346043109486,0.3125,5
Nc1cccc2c1cccc2,1,0.11540792823372531,0.8845920717662747,1.0,23
Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-],1,0.04443850981439444,0.682834217458333,0.7272727272727273,15
N#N=NCCC(c1ccccc1)c1ccccc1,1,0.05226181088250054,0.409276650655961,0.46153846153846156,14
c1ccc2c(c1)ccc1c2nc2c(c1)ccc1c2cccc1,1,0.09936531768238586,0.6279074095903413,0.7272727272727273,8
Oc1cccc2c1ccc1c2c2c([nH]1)ccc1c2cccc1,1,0.156560284477042,0.6291540012372436,0.7857142857142857,16
FS(=O)(=O)F,,,,0.0,0
CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,1,0.21996755477580232,0.24157090676265922,0.46153846153846156,67
Cc1ccc2c3c1ccc1c3c(C2)ccc1,1,0.19573337443375236,0.5042666255662476,0.7,29
Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,0,0.5242513440720051,0.059081989261328155,0.5833333333333334,26
Nc1ccc(c(c1)[N+](=O)[O-])c1ccc(cc1N)[N+](=O)[O-],1,0.0,0.8333333333333334,0.8333333333333334,22
[O-][N+](=O)c1ccc(c(c1)O)[N+](=O)[O-],1,0.1772803638798806,0.5499923633928466,0.7272727272727273,12
O=C(NNC(=O)OCCOC(=O)C(=C)C)OCCOC(=O)C(=C)C,0,0.6363636363636364,0.0,0.6363636363636364,4
C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O.Cl.Cl,0,0.9599999999999999,0.0,0.96,6
Cc1ccccc1C.Cc1cccc(c1)C.Cc1ccc(cc1)C,0,0.7183908045977012,0.1149425287356322,0.8333333333333334,6
O=C1c2c3ccccc3ccc2-c2c3c1cccc3ccc2,1,0.4871847477588418,0.5128152522411582,1.0,15
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-],1,0.20632879814242674,0.7167481249344964,0.9230769230769231,7
CCOCCOCC,0,1.0,0.0,1.0,4
OC(=O)C(Oc1cccc2c1cccc2)C,1,0.18329620059710208,0.28729203469701553,0.47058823529411764,125
CN(CCNC(=O)c1ccc2c(n1)c1ncccc1cc2)C,1,0.1157453969768319,0.2592546030231681,0.375,76
ClC(=O)c1ccc(cc1)C,1,0.0,0.8,0.8,4
O=c1oc2cccc3c2c2c1cc1ccccc1c2cc3,0,0.5024038461538461,0.34375,0.8461538461538461,2
COc1cc2c(cc1OC)nc1c(c2O)cccc1,1,0.13881939191512627,0.4765652234694892,0.6153846153846154,202
NC1=C(Cl)C(=O)c2c(C1=O)cccc2,1,0.1116028959116941,0.43385164954285127,0.5454545454545454,17
CCC(=O)N(C1CCCC1N(C)C)c1ccc(c(c1)Cl)Cl,0,0.8027335414409844,0.05440931570187278,0.8571428571428571,11
CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,0,0.6923076923076923,0.0,0.6923076923076923,2
Cn1sc(cc1=O)Cl.Cn1sccc1=O,1,0.2094240837696335,0.5178486435030938,0.7272727272727273,2
[O-][N+](=O)c1ccc2c(c1)c1ccccc1s2,1,0.0,0.8461538461538461,0.8461538461538461,11
OC(=O)c1ccc(cc1N)S(=O)(=O)C,0,0.4725922619034289,0.19407440476323776,0.6666666666666666,25
[N-]=[N+]=Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,1,0.0,0.75,0.75,9
OC(=S)c1ccccc1,0,0.22260273972602737,0.0273972602739726,0.25,9
OC[C@@H]([C@H]1OC(=O)C(=C1O)O)O.[Na+],0,0.9230769230769231,0.0,0.9230769230769231,2
COC1=CC(=O)c2c(C1=O)[nH]cc1-c2nc2c1CCCC2,1,0.0,1.0,1.0,2
Fc1cnc2c(c1)c(F)ccc2,1,0.1680504151245374,0.44733420026007803,0.6153846153846154,4
CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,0,0.314368798283671,0.03563120171632904,0.35,9
CCCCCOc1ccc(cc1)N=O,0,0.5519433230104897,0.3647233436561768,0.9166666666666666,70
c1ccc(cc1)C(c1ccccc1)c1ccccc1,1,0.2035228081670975,0.22504862040433107,0.42857142857142855,107
Cc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,1,0.08302257810216393,0.9169774218978362,1.0,46
CC(=O)O[C@@H]1Cc2c3c1c(C)ccc3cc1c2ccc2c1cccc2,1,0.1857142857142857,0.6142857142857143,0.8,4
ClCc1cc2c3ccccc3cc3c2c2c1cccc2cc3,1,0.11190012547277149,0.8880998745272284,1.0,29
O=C1CCC(=O)N1c1ccc(cc1)Cl,0,0.7272727272727273,0.0,0.7272727272727273,3
Cc1ccc2c(c1)ccc1c2cc2ccccc2c1,1,0.10930813507215917,0.8906918649278407,1.0,53
COc1ccc2c(c1)c1c(OC)c(OC)cc3c1c(c2)N(C)CC3,0,0.39494949494949494,0.37777777777777777,0.7727272727272727,2
O1CC1Oc1ccccc1,0,0.32344390205753576,0.17655609794246427,0.5,21
O=C([C@@H]1CS[C@@H](C(=O)N1)C)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1c[nH]cn1,0,1.0,0.0,1.0,3
O=Nc1cc2c(c3c1cccc3)ccc1c2cccc1,1,0.0,0.7,0.7,7
CO[C@@H]1OC1(C)C,1,0.2,0.8,1.0,2
O=C(C(c1ccccc1)N)NC1C(=O)N2C1SC(C2C(=O)OCc1oc(=O)oc1C)(C)C,0,0.9629629629629629,0.0,0.9629629629629629,2
COc1cc(Cc2cnc(nc2N)N)cc(c1OC)OC,1,0.1846965699208443,0.6388328418438615,0.8235294117647058,2
Oc1cccc2c1c(O)c1c(c2)cccc1O,1,0.16184899845916795,0.538151001540832,0.7,13
CCCCN(CCC(=O)C)N=O,1,0.0,0.5833333333333334,0.5833333333333334,6
COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(=C)C,0,0.6913202933985331,0.308679706601467,1.0,3
CCCC(C(=O)O)CCC,0,0.7500000000000001,0.0,0.75,2
OCC12C(C=C(C(=O)C1O)C)OC1C3(C2(C)C(O)C1O)OC3,0,1.0,0.0,1.0,4
COc1cccc(c1C(=O)N)OC,1,0.17838936665390945,0.2501820619175191,0.42857142857142855,60
CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Oc1ccccc1,1,0.0,0.8235294117647058,0.8235294117647058,8
CC(=O)Nc1cccc(c1)C,1,0.29034558661677307,0.5278362315650452,0.8181818181818182,8
CCCC[C@H](COC(=O)c1ccc(c(c1)[N+](=O)[O-])N(C)C)CC,0,0.55,0.0,0.55,2
Cn1c(N)nc2c1cc1ccccc1c2,1,0.3050847457627119,0.3615819209039548,0.6666666666666666,2
Clc1ccccc1C(F)(F)F,0,0.4433300856196558,0.1021244598348897,0.5454545454545454,86
O=Cc1ccc(cc1)Cl,0,0.7777777777777778,0.0,0.7777777777777778,3
CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0,0.41923801503975594,0.13631754051579956,0.5555555555555556,10
CCCCCCCCCCCCCCCC(=O)OCC(C1OC(=C(C1=O)O)O)O,0,0.43264876967817834,0.04354170651229783,0.47619047619047616,43
ClCc1ccc(cc1)CCl,0,0.6551724137931034,0.14482758620689656,0.8,7
ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0,0.6071428571428571,0.0,0.6071428571428571,3
CCC1=C(c2ccc(cc2)O)C(c2c1ccc(c2)O)C,0,0.5714285714285714,0.0,0.5714285714285714,16
C#CCOC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,0,0.36666666666666664,0.0,0.36666666666666664,11
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,0,0.5172413793103449,0.0,0.5172413793103449,2
CNC(=O)c1cc(Cl)cc(c1NC(=O)c1cc(nn1c1ncccc1Cl)Br)C,0,0.7419354838709677,0.0,0.7419354838709677,2
C[C@]12CC[C@H](CC1)C(O2)(C)C,0,0.22527675276752768,0.07472324723247231,0.3,4
N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1C,1,0.0,0.8275862068965516,0.8275862068965517,8
C/C=C(\C=O)/Cl,1,0.0,1.0,1.0,7
CCN(c1ccc2c(c1)[o+]c1c(n2)ccc(c1)N(CC)CC)CC,1,0.1485770217213714,0.2680896449452953,0.4166666666666667,35
OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,0,0.6091598982109997,0.04301401483247863,0.6521739130434783,32
CCN(c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N(CC)CC)CC,1,0.2866242038216561,0.713375796178344,1.0,3
O[C@@H]([C@H]1CO1)CO,0,0.5333333333333333,0.4666666666666667,1.0,3
OC[C@H]1O[C@@H](O[C@@]23C=C(C)C4([C@]([C@@H]3C(=O)C(C2)(C)C)(C)O)CC4)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O)OC(=O)C,1,0.26678737034385025,0.7332126296561499,1.0,7
COCC(=O)N(c1c(C)cccc1C(=O)O)C(C(=O)O)C,0,0.7,0.0,0.7,2
Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0,0.12046332046332045,0.1081081081081081,0.22857142857142856,2
OOC(N=NC)(C)C,1,0.18232044198895028,0.31767955801104975,0.5,3
c1ccc2-c3c([C@H]4[C@@H](c2c1)O4)ccc1c3cccc1,1,0.023952464406239594,0.7942293537755787,0.8181818181818182,28
CC(=O)ON(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C,1,0.22675829933865804,0.4399083673280087,0.6666666666666666,8
OC1C=Cc2c(C1O)c1ccc3c4c1c(c2)ccc4ccc3[N+](=O)[O-],1,0.08407127782250169,0.9159287221774984,1.0,12
CC1=CC(O)C2CC1C2(C)C,0,1.0,0.0,1.0,3
FC(I)(F)F,,,,0.0,0
n1ccc(cc1)c1ccccn1,1,0.16296296296296295,0.6148148148148149,0.7777777777777778,5
CCC1OC1c1ccccc1,1,0.11837527207677659,0.1816247279232234,0.3,31
NCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccc(cc2nc2c1ccc(c2)N=N#N)N=N#N,1,0.0,0.9166666666666666,0.9166666666666666,6
NC(=O)C12OC2C(NC1=O)(O)c1ccccc1,,,,0.21052631578947367,1
CCOC(=O)CNC(=O)C(Br)C,1,0.3478260869565218,0.6521739130434783,1.0,2
BrCc1ccc2c3c1-c1ccccc1-c3ccc2,1,0.22038479885514392,0.7796152011448562,1.0,12
COc1ccc(cc1)N,1,0.17440933075563553,0.7005906692443644,0.875,9
OCC(C(c1ccccc1)N=N#N)O,1,0.11243142494934219,0.24471143219351493,0.35714285714285715,18
Clc1ccc(c(c1)N)C,1,0.2916666666666667,0.34469696969696967,0.6363636363636364,2
c1ccc2c(c1)cc1c3c2C=Cc3ccc1,1,0.0,1.0,1.0,12
COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1C1CCOC1O2,0,0.9117700880992009,0.08822991190079908,1.0,8
O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1C,1,0.0,0.75,0.75,22
CCOS(=O)(=O)C,1,0.0,0.5,0.5,15
Oc1c(O)ccc2c1C(=O)c1c(C2=O)c(O)ccc1O,1,0.0,0.8181818181818181,0.8181818181818182,10
S1CC1,,,,1.0,1
Cc1cccs1,0,0.2857142857142857,0.0,0.2857142857142857,2
OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cccc2C,1,0.15310756740107423,0.8468924325989258,1.0,30
Clc1ccc2c3c1ccc1c3c(cc2)ccc1,1,0.2385589094449854,0.6364410905550146,0.875,4
CCC#N,0,0.35690650250096195,0.0430934974990381,0.4,7
OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@@H]([C@H]([C@@H]1O)O)O,0,0.2649051572521859,0.14050024815321957,0.40540540540540543,39
CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)O)O,0,0.9285714285714286,0.0,0.9285714285714286,10
OC(C(Cl)(Cl)Cl)Nc1snc2c1cccc2,0,0.37771974670425007,0.1556135866290832,0.5333333333333333,29
c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4cc1c3cccc1,1,0.06694214876033058,0.9330578512396694,1.0,71
Nc1nc2c([nH]1)cccc2,1,0.14711641505353987,0.3528835849464601,0.5,56
CN(CC/C=C\1/c2ccccc2OCc2c1cccc2)C,0,0.4855146209332874,0.0700409346222682,0.5555555555555556,6
CCOC(=O)C(=NNc1ccc(cc1)c1ccc(cc1)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC,0,0.6875,0.0,0.6875,2
CCCCCCCCCC(=O)O,0,1.0,0.0,1.0,12
CN1CCN(CC1)c1ccc2c(c1)nc([nH]2)c1ccc2c(c1)nc([nH]2)c1ccc(cc1)O,0,0.7142857142857143,0.0,0.7142857142857143,2
CCCCOCN(c1c(CC)cccc1CC)C(=O)CCl,1,0.312625250501002,0.31895369686741903,0.631578947368421,2
Cc1ccc(c(c1C(c1ncc(n1C)[N+](=O)[O-])O)O)C(C)(C)C,0,0.5111337876744779,0.22799664710813078,0.7391304347826086,3
c1ccc(cc1)CNc1[nH]cnc2-c1ncn2,0,0.717948717948718,0.2820512820512821,1.0,3
CC(=O)O[C@@H](c1ccc2c(c1)OCO2)[C@@H]1CO1,1,0.23797587392807243,0.35025942018957457,0.5882352941176471,16
Oc1cccc2c1c1c(cc2)[nH]c2c1c1ccccc1cc2,1,0.19183822448911875,0.5224474897965955,0.7142857142857143,11
Cc1cc(ccc1N)c1ccccc1C,1,0.21268677702994057,0.47962091527775175,0.6923076923076923,13
Oc1ccc2-c3ccc(c4c3[C@@]([C@H]3c2c1C(=O)[C@@H]1O[C@H]31)(O)C=CC4=O)O,1,0.0,0.4285714285714286,0.42857142857142855,5
OC(=O)CCC(=O)O.[Na+],0,0.9344357555374652,0.06556424446253492,1.0,40
Br[C@@H](C=O)CBr,,,,1.0,1
Nc1cc(N)c(cc1N=Nc1ccc(cc1)S(=O)(=O)N)N=Nc1ccc(cc1)S(=O)(=O)N,1,0.12243299249116517,0.3775670075088349,0.5,35
ClCCN(c1ccc2c(c1)cc(o2)[N+](=O)[O-])CCCl,1,0.0,0.8235294117647058,0.8235294117647058,3
[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3[N+](=O)[O-],1,0.0,0.7333333333333333,0.7333333333333333,11
CN(N=O)C[C@H](O)C,1,0.0,0.6666666666666666,0.6666666666666666,2
COC1=CC(=O)C(=O)C(=C1)C(C)(C)C,0,0.3111296296118284,0.15040883192663318,0.46153846153846156,11
COc1nsc2c1cc(OCC1CO1)cc2,1,0.0,1.0,1.0,8
Oc1ccc(c(c1)C)O[P@](=O)(Oc1c(C)cccc1O)Oc1cc(O)ccc1C,0,0.41019465835383845,0.1898053416461615,0.6,93
c1ccc2c(c1)c1cc3ccc4c(c3cc1cc2)cccc4,1,0.10878417684700407,0.8912158231529959,1.0,58
c1ccc(cc1)Cc1ccccc1OC[C@H]1CO1,1,0.0,1.0,1.0,4
OC(COc1ccc(cc1C(=O)C)NC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O)CNC(C)(C)C,0,0.8799999999999999,0.12,1.0,9
C[C@@H]1CCc2c1ccc1c2ccc2c1cccc2,1,0.09049016406222352,0.4809384073663478,0.5714285714285714,461
O[C@@H](COc1ccc(cc1C(=O)C)N)CNC(C)(C)C,0,0.8934235567773314,0.10657644322266865,1.0,9
N/N=c/1\sc2c(n1C)cccc2.Cl,1,0.42180931087632945,0.4948573557903372,0.9166666666666666,10
Oc1cc2OC3C(c2c2c1c(=O)c1c(o2)cccc1O)CCO3,0,1.0,0.0,1.0,7
O=S(CC(C(=O)O)O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1,0,0.68,0.0,0.68,3
OCC1OC(C(C1O)O)n1cnc2c1ncn1c2ncc1,0,0.633218434827014,0.128686327077748,0.7619047619047619,5
NNc1nncc2c1cncc2,1,0.3070175438596491,0.40726817042606517,0.7142857142857143,2
CN1CCN(CC1)C1=Nc2ccccc2Oc2c1cc(Cl)cc2.OC(=O)CCC(=O)O,0,0.8636363636363636,0.0,0.8636363636363636,5
C1CC2=CC3C(C=C(C1)O2)O3,,,,0.2222222222222222,1
COC1=CC(=O)c2c(C1=O)c1[nH]c3c(c1c(n2)C)cccc3,1,0.0,1.0,1.0,12
COc1ccc(cc1)[C@H]1O[C@@H]1C(=O)c1ccccc1,0,0.8259871302981784,0.1740128697018217,1.0,10
CCN(C(=O)/C(=C(\OP(=O)(OC)OC)/C)/Cl)CC,1,0.1614083888441549,0.20701266378742403,0.3684210526315789,4
[O-][N+](=O)c1scc(c1)C(=O)N,1,0.0,0.5625,0.5625,2
Oc1cccc(c1)N(C)C,1,0.28803322008305027,0.29530011325028316,0.5833333333333334,4
CCCSSCC=C,,,,0.16666666666666666,0
c1ccc(cc1)c1ccccc1OCC1CO1,1,0.0,1.0,1.0,8
OCCNc1ccc(cc1[N+](=O)[O-])N(CCO)CCO,1,0.0,0.75,0.75,2
ON(c1ccc(cc1)Cl)C(=O)C,0,0.42088407165306346,0.34834669757770587,0.7692307692307693,9
CC(=S)N,,,,0.0,0
Cc1nccc2c1[nH]c1c2cccc1,1,0.0,0.9166666666666667,0.9166666666666666,3
Nc1nc(N)nc(n1)N,0,0.47637138858155026,0.023628611418449755,0.5,15
CO/N=C(\c1ccccc1COc1cc(O)ccc1C)/C(=O)O,0,0.9047619047619048,0.0,0.9047619047619048,4
Nc1ccc(c(c1)[N+](=O)[O-])N,1,0.08210169386759444,0.9178983061324056,1.0,25
O=C1C=C(N)c2c(C1=O)cccc2,1,0.17948717948717946,0.3589743589743589,0.5384615384615384,3
O[C@H]1[C@H](O)c2nc3ccc4c(c3cc2-c2c1cccc2)cccc4,1,0.0,0.7,0.7,2
OCCS,,,,0.25,1
CCOC(=O)C[C@H](C(=O)OCC)SP(=O)(OC)OC,0,0.5294117647058824,0.0,0.5294117647058824,2
CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,0,0.41243868511604065,0.08756131488395928,0.5,4
ClCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CCl)O)(C)C)O,0,0.3176470588235294,0.2823529411764706,0.6,2
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,1,0.2369337979094077,0.44306620209059233,0.68,6
O1CC1COc1ccc(cc1)Cc1ccccc1,1,0.0,1.0,1.0,12
O=Cc1ccccc1O,0,0.3394334984196757,0.24389983491365766,0.5833333333333334,128
COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0,0.3118952820894659,0.10915734948948148,0.42105263157894735,6
[O-][N+](=O)c1ccc(o1)/C(=N\O)/N,1,0.0,1.0,1.0,61
[O-][N+](=O)c1c(N)cccc1O,1,0.33307160804020103,0.416928391959799,0.75,7
C1CC[C@H]2[C@@H](C1)O2,0,1.0,0.0,1.0,6
C(C1OC1)Cc1ccccc1,1,0.0,1.0,1.0,7
O[C@@H](COc1cccc2c1OC[C@H](C2)O[N+](=O)[O-])CNC(C)C,0,0.6086956521739131,0.0,0.6086956521739131,2
FC(=C(F)F)F,,,,0.25,1
COCCO,0,0.4844961240310078,0.3488372093023256,0.8333333333333334,2
CC1=CC[C@H](CC1)C(=C)C,0,1.0,0.0,1.0,23
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
Brc1ccccc1c1ccccc1,1,0.32407407407407407,0.45370370370370366,0.7777777777777778,2
CC1CCC2CC1C2(C)C,0,0.4174517069514827,0.13810384860407285,0.5555555555555556,59
[O-][N+](=O)c1ccc(cc1)COc1ccccc1,1,0.10744110149061756,0.4258922318427157,0.5333333333333333,588
OCC1OC(C(C1O)O)n1cnc2c1ncnc2NCC(COc1cccc2c1cccc2)O,0,0.7923008057296328,0.20769919427036704,1.0,4
O=NN(c1ccccc1)C,0,0.30792665827057514,0.19207334172942492,0.5,15
CN(CCNC(=O)c1cc2ccccc2c2c1nccc2)C,1,0.087716689610197,0.5789499770564697,0.6666666666666666,82
ONc1cc[n+](c2c1cccc2)[O-],1,0.18480149454980505,0.31519850545019495,0.5,18
OC(=O)C1=NN(C(=O)[C@H]1N=Nc1ccc(cc1)S(=O)(=O)O)c1ccc(cc1)S(=O)(=O)O,0,0.7323383944457253,0.2176616055542747,0.95,26
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
CCCCON(C(=O)c1ccc2c(c1)cccc2)OC(=O)C,1,0.0,0.8333333333333334,0.8333333333333334,11
BrC[C@H]([C@@H]([C@@H]([C@H](CBr)O)O)O)O,1,0.0,1.0,1.0,5
OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F,0,0.477642193722754,0.07235780627724604,0.55,31
O=C(C1c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C.Br,0,0.6302646619185791,0.31091180866965623,0.9411764705882353,3
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
COc1ccc2c(c1)C1CCCCC1C1C2O1,0,0.6470588235294118,0.0,0.6470588235294118,2
Cc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2,0,0.9444444444444444,0.0,0.9444444444444444,9
NC(=O)c1cc(N2CC2)c(cc1[N+](=O)[O-])[N+](=O)[O-],1,0.035622533013521626,0.43496570228059606,0.47058823529411764,61
Nc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],1,0.0,0.8,0.8,17
[O-][N+](=O)CC,1,0.12562330009066183,0.2493766999093382,0.375,16
N#Cc1nn(c(c1SC(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0,0.6363636363636364,0.0,0.6363636363636364,2
c1ccc2c(c1)cncc2,1,0.0,0.8888888888888888,0.8888888888888888,6
COc1ccc(cc1)/N=[N+](/c1ccc(cc1)OC)\[O-],1,0.3724137931034483,0.6275862068965518,1.0,5
OCNC(=O)NCO,,,,0.2857142857142857,1
CC(=O)Nc1cccc(c1C)N=Nc1cccc(c1C)NC(=O)C,1,0.273972602739726,0.2974559686888454,0.5714285714285714,2
COc1ccc(cc1)C[C@@H]1OC1,1,0.0,1.0,1.0,10
COP(=S)(Oc1c(Cl)cc(cc1Cl)C)OC,1,0.15757719801817283,0.17575613531516046,0.3333333333333333,8
Cc1ccccc1O.Cc1cccc(c1)O.Cc1ccc(cc1)O,0,0.6875502008032128,0.11244979919678716,0.8,7
C1C[C@H]2[C@@H]([C@H]1O[C@H]1CC[C@H]3[C@@H]1O3)O2,0,0.75,0.0,0.75,6
CC(OC[C@@H]1OC1)C,1,0.05024313533533764,0.4497568646646623,0.5,51
CC(=O)Oc1ccccc1C(=O)O,0,0.5819495985643638,0.1513837347689695,0.7333333333333333,54
Cc1ccc2c(c1)c(ccc2)[N+](=O)[O-],1,0.0584155863846562,0.9415844136153437,1.0,51
O1CCOC2CCCCC2OCCOCCOCCOC2C(OCC1)CCCC2,0,1.0,0.0,1.0,4
CCOC(=O)c1[n+]([O-])nnc2c1n(C)c1c2cccc1,1,0.046278875031037746,0.25372112496896226,0.3,25
C[Si](O[Si](C)(C)C)(O[Si](C)(C)C)C,0,0.3333333333333333,0.0,0.3333333333333333,2
CCOP(=O)(O/C(=C\Cl)/c1ccc(cc1Cl)Cl)OCC,0,0.6842105263157895,0.0,0.6842105263157895,2
C1COC1=O,0,0.31196533405941856,0.06303466594058141,0.375,27
COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O,1,0.1369606859436286,0.5130393140563715,0.65,5
Cl[C@H](C#N)Br,,,,0.14285714285714285,0
O=C(c1ccccc1)ON=C1C=CC(=NOC(=O)c2ccccc2)C=C1,0,0.2718254675963666,0.09181089603999701,0.36363636363636365,15
CNCC(c1ccc(c(c1)O)O)O,0,1.0,0.0,1.0,4
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,1,0.0,0.6875,1.0,3
Nc1ccc(cc1)F,1,0.13490974746549902,0.4206458080900565,0.5555555555555556,158
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0,0.7037037037037037,0.0,0.7037037037037037,3
OC1C(O)C=Cc2c1cc1ccc3c4c1c2ccc4ccc3O,1,0.08164757574075948,0.6405746464814627,0.7222222222222222,17
ClCCN(c1cccc(c1)/C=C/C(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC(=O)N2)C)C1)C)CCCl,0,0.4472109030110132,0.15744025977968445,0.6046511627906976,16
ClCC(=C)Br,,,,0.25,1
C=CCc1ccc(c(c1)OC)OC,0,0.6914441231501955,0.14188921018313774,0.8333333333333334,5
Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)C)O,1,0.07125924083738132,0.6162407591626187,0.6875,9
CCCCC(=O)Nc1snc2c1cc(Cl)cc2,0,0.5777073774670455,0.25562595586628795,0.8333333333333334,6
Clc1ccc(cc1)OCCO/C(=C(\n1cncc1)/C)/c1ccc(cc1Cl)Cl,0,0.875,0.0,0.875,15
OC(=O)/C=C/c1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,0,0.6666666666666666,0.0,0.6666666666666666,3
CC(C(=O)NCc1ccccc1)Br,1,0.0,0.6923076923076923,0.6923076923076923,7
ClC(=C1OC(=O)C(=C1)Cl)Cl,1,0.0,0.5,0.5,2
COc1cc(N)ccc1NC(=O)C,1,0.2134935304990758,0.43356529303033603,0.6470588235294118,3
c1cc2ccc3c4c2c(c1)ccc4cc1c3[C@@H]2O[C@@H]2C=C1,1,0.09122769817594355,0.43818406652993885,0.5294117647058824,247
Cc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],1,0.30653282490451794,0.4934671750954821,0.8,9
CC1(C)C2CC3C(C1C2)(C)O3,0,1.0,0.0,1.0,3
Nc1nc(NC2CC2)nc(n1)N,0,0.4166666666666667,0.0,0.4166666666666667,12
CC(CNCC(C)C)C,0,0.2522522522522523,0.08108108108108109,0.3333333333333333,4
CCN(c1ccccc1)N,0,0.1883452188850138,0.11165478111498621,0.3,15
CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)COS(=O)(=O)C)CC,1,0.0,0.7037037037037037,0.7037037037037037,3
[O-][n+]1cnc2c(c1N)[nH]cn2,1,0.24496476922610083,0.755035230773899,1.0,36
O=C(Nc1cc(Cl)c(c(c1)Cl)Cl)CCC(=O)O,0,0.7857142857142857,0.0,0.7857142857142857,4
COc1c2ccc(cc2nc2c1cco2)O,1,0.08286638781469496,0.7406630239500107,0.8235294117647058,8
CC(NCC(c1ccc(cc1)NS(=O)(=O)C)O)C,0,0.2817466786587115,0.1626977657857329,0.4444444444444444,14
COC(=O)c1c2C=CC(Oc2c2c(c1O)cccc2)(C)C,0,0.18094822253677204,0.10476606317751368,0.2857142857142857,14
Cc1cc(ccc1N)/N=N/c1ccccc1C,1,0.06622463006387969,0.9337753699361204,1.0,13
NC(=O)Cc1cccc2c1cccc2,1,0.09143065043380146,0.3701078111046601,1.0,393
OCC1OC(CC1O)n1cc(CC)c(=O)[nH]c1=O,0,0.7355441431651272,0.2644558568348728,1.0,16
CC(=C)[C@@H]1CC=C([C@H](C1)O)C,0,0.5333333333333333,0.0,0.5333333333333333,15
[O-][N+](=O)c1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4,1,0.03594487495677657,0.7008972303063812,0.7368421052631579,19
[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1c1CCCCc1c1c3c(cc2)ccc1,1,0.04062962346905723,0.7718703765309428,0.8125,19
Oc1cc2c3c4c1cccc4ccc3ccc2[N+](=O)[O-],1,0.05383044848045462,0.9461695515195455,1.0,54
COC(CC(=O)C)(C)C,0,0.5,0.0,0.5,10
Oc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+],0,0.9333333333333333,0.0,0.9333333333333333,3
O=CC1C(=CCC2C1(C)C(OC(=O)C)CC1C2(C)CCC2C1(C)CCCC2(C)C)C=O,0,0.6785714285714286,0.0,0.6785714285714286,3
CC[N+](=C1C=CC(=C(c2ccccc2S(=O)(=O)O)c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)C=C1)Cc1cccc(c1)S(=O)(=O)O,1,0.30833220530868904,0.6227022774499316,0.9310344827586207,3
OCc1cc2CC[C@H](Nc2cc1[N+](=O)[O-])CNC(C)C,1,0.11634741562470548,0.2472889480116582,0.36363636363636365,19
CCCCCCCCCCCCCCCC(=O)OCC1(O)CC23CC1CCC3C1(C(CC2)c2ccoc2C=C1)C,0,0.2747348079843169,0.015587772660844448,0.2903225806451613,19
N#N=NC(c1ccccc1)c1ccccc1,1,0.08447435599907172,0.3155256440009283,0.4,7
COc1cc(CNC(=O)[C@H](Br)C)ccc1O,1,0.0,1.0,1.0,6
[O-][N+](=O)c1c2[nH]c3c(c2cc(c1O)[N+](=O)[O-])cccc3,1,0.10682890970266984,0.6578769726502712,0.7647058823529411,8
Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)C1C=COC1O2)CCC(O)(C)C,1,0.11582011306050652,0.8841798869394936,1.0,8
CC(=C)C(Cl)C,0,0.2857142857142857,0.0,0.2857142857142857,2
ClCc1ccc(cc1)OC,1,0.21231869835190934,0.28768130164809064,0.5,118
Cc1ccccc1/N=N/c1ccc(cc1)N(C)C,1,0.20850099541056252,0.7914990045894376,1.0,16
OC(=O)/C=C/c1ccc(cc1)N,0,0.4678030303030303,0.19886363636363635,0.6666666666666666,3
OCCn1c(C)ncc1[N+](=O)[O-],1,0.0,0.6666666666666666,0.6666666666666666,2
CN(C(=N)N(C)C)C,,,,0.2,0
CCCCON=O,1,0.0,0.875,0.875,2
O=C([C@]1(C)OC1)NCc1ccccc1,1,0.28413905074880264,0.7158609492511974,1.0,29
C[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)cn3C1CCCC1,1,0.0,1.0,1.0,3
CC(c1ccc(c2-c(c1)c(C)cc2S(=O)(=O)O)C)C.[Na+],0,0.662637952110372,0.2706953812229613,0.9333333333333333,31
COc1c(OCC2OC2(C)C)ccc2c1nc1occc1c2OC,1,0.0,0.5652173913043478,0.5652173913043478,3
Clc1ccccc1NS(=O)(=O)c1cccc2c1nccc2,0,0.8947368421052632,0.0,0.8947368421052632,9
O=C(N/C(=N/OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,0,0.68,0.0,0.68,4
Cc1cc(N)c(cc1C)C,1,0.0,0.7142857142857143,0.7142857142857143,3
Clc1ccc2c(c1)C(=NC=C1N2C=NN1)c1ccccc1,0,0.26395756266771475,0.0821962834861314,0.34615384615384615,17
c1ccc2c(c1)scn2,0,0.25339838935490433,0.24660161064509567,0.5,19
c1ccc2c(c1)nc1-c3cccc4c3c(-c1c2)ccc4,1,0.18890240265053346,0.7277642640161331,0.9166666666666666,14
OC1c2cc3ccc4c5c3c(c2C(C(C1O)S(=O)(=O)O)O)ccc5ccc4,1,0.0,0.5238095238095238,0.5238095238095238,2
CCCN(C(=O)SCC)CCC,0,0.6363636363636364,0.0,0.6363636363636364,2
NC(C(=O)O)CSC(C(Cl)Cl)(F)F,0,0.27282750988886795,0.22717249011113205,0.5,23
COc1cc2CCN(C3c2c(-c2cc4OCOc4cc2C3)c1O)C,1,0.0,0.8571428571428571,0.8571428571428571,6
Br[C@H]([C@H](Br)C)CO[P@](=O)(OC[C@@H]([C@H](Br)C)Br)OC[C@@H]([C@H](Br)C)Br,1,0.39052863080802913,0.6094713691919708,1.0,15
c1ccc(cc1)c1ccccc1OC[C@H]1CO1,1,0.0,1.0,1.0,8
Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O,1,0.3591515516027917,0.40555433075014946,0.7647058823529411,5
O=CN[C@H]1CC[C@@H](O[C@@H]1C)OC1CCC[C@H](CC)OC(=O)C[C@@H]2C(=C[C@@H]3[C@H]2C=C([C@H]2[C@H]3C[C@@H](C2)OC2O[C@@H](C)[C@@H]([C@H]([C@H]2OC)OCC)OC)C)C(=O)[C@@H]1C,0,0.8163265306122449,0.0,0.8163265306122449,3
O=C(c1cccc2c1oc(c1ccccc1)c(c2=O)C)OCCN1CCCCC1,0,0.2222222222222222,0.0,0.2222222222222222,9
CCNCC#CC(OC(=O)[C@@](c1ccccc1)(C1CCCCC1)O)(C)C.Cl,0,0.9500000000000001,0.0,0.95,3
COC(=O)C1=C(CC)C(OC1=O)C,1,0.3851573508689526,0.6148426491310475,1.0,5
C[C@H]1CS1,,,,1.0,1
Oc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)O,1,0.0,0.5833333333333334,0.5833333333333334,5
Oc1cc2ccc(c3c2c2c1cccc2cc3)[N+](=O)[O-],1,0.05383044848045462,0.9461695515195455,1.0,54
Cc1c2ccccc2cc2c1cccc2,1,0.11131979396690471,0.7636802060330954,0.875,23
CN(c1nc(nc(n1)N(C)C)N(C)C)C,0,0.2121212121212121,0.12121212121212122,0.3333333333333333,3
CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1,1,0.2686756641852679,0.28132433581473215,0.55,99
CC(=O)OCc1cc(ccc1OC(=O)C)C(=O)C,1,0.14134187121960126,0.17683994696221697,0.3181818181818182,33
N[C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@H]1SC([C@@H]2C(=O)O)(C)C.O.O.O,0,0.9473684210526315,0.0,0.9473684210526315,2
C[C@@H]1CCc2c1cc(C)c1c2ccc2c1cccc2,1,0.09853166235018307,0.5485271611792287,0.6470588235294118,265
CC(Cl)Cl,,,,0.25,1
C/C=C/c1ccc(c(c1)OC)O,0,0.8783380601526672,0.12166193984733273,1.0,7
CC(=O)N(c1ccc(cc1)Oc1ccccc1)O,1,0.09433168889750475,0.6329410383752226,0.7272727272727273,9
c1ccc2c(n1)c1c(cc2)CC[C@H]2[C@@H]1O2,1,0.44202531645569615,0.5579746835443038,1.0,4
[O-][N+](=O)c1ccc2c(c1)c(Cn1cncc1)c(n2Cc1ccccc1)C,1,0.07976570223344975,0.3718472009923567,0.45161290322580644,193
CCCCN1C2C1c1ccccc1-c1c2cccc1,1,0.0,1.0,1.0,3
COc1ccccc1C[C@H]1CO1,1,0.0,1.0,1.0,4
OCc1cc2cccc3c2c2c1c1ccccc1cc2cc3,1,0.20585196094043315,0.6274813723929001,0.8333333333333334,24
Cc1cn(CC(CN=N#N)O)c(=O)nc1OC,1,0.0,0.65,0.65,2
Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C,0,0.8,0.0,0.8,3
[O-][N+](=O)c1ccc2c(c1)c1ccccc1o2,1,0.0,0.8461538461538461,0.8461538461538461,14
O=C1C=Cc2c(C1=O)ccc1c2c(C)c2ccccc2c1C,1,0.2316527425634205,0.6507001986130501,0.8823529411764706,7
COC(=O)C1CSC2N1C(=O)C(=C2Cl)Cl,0,0.11100832562442182,0.10638297872340426,0.21739130434782608,2
COC(=O)c1sccc1S(=O)(=O)N,0,0.4666666666666667,0.0,0.4666666666666667,4
Nc1ccc2c(c1/N=N/c1ccc(cc1)[N+](=O)[O-])cccc2,0,0.41367521367521365,0.3196581196581197,0.7333333333333333,4
CCOP(=O)(OCC)OCC,0,0.24222052915356446,0.13277947084643554,0.375,16
OC(=O)C[C@@H](C(=O)O)N.[Na+].[Na+],0,0.6570750802627509,0.2000677768801062,0.8571428571428571,44
Oc1cc2cccc3c2c2c1cc1ccccc1c2cc3,1,0.18508899727623998,0.81491100272376,1.0,36
ClCC(Cl)Cl,,,,0.2,0
CCCC(=O)Nc1snc2c1cc(C)cc2,0,0.4013414652727443,0.3208807569494779,0.7222222222222222,7
CN(c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccccc1)C,1,0.20784270203414226,0.41715729796585777,0.625,94
CCCOC(c1ccccc1)(c1ccccc1)C(=O)OC1CCN(CC1)C.Cl,0,0.8123074688909664,0.12886900169726895,0.9411764705882353,4
c1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1,1,0.0,0.8,0.8,9
BrCc1ccc(cc1)Br,0,0.37896932887764634,0.192459242550925,0.5714285714285714,33
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1ccc(cc1)[N+](=O)[O-],1,0.4400063653723743,0.5599936346276257,1.0,6
NC(=O)NCC(=O)O,1,0.15258841749815932,0.24741158250184073,0.4,10
OC(=O)C1CSC(N1C(=O)CCSSCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O)c1ccccc1O,0,0.8,0.0,0.8,4
Clc1ccc(c(c1)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccccc1)Cl,1,0.21851419382254514,0.2360312607229094,0.45454545454545453,57
ClCCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,1,0.18103635742318963,0.6189636425768104,0.8,10
Cc1ccccc1c1ccccc1,1,0.2608524528601657,0.7391475471398343,1.0,38
CC(Cc1cc(N)cc(c1N)[N+](=O)[O-])O,1,0.18535204015960868,0.4028832539580384,0.5882352941176471,3
N#CC(C(C#N)(C)C)(C)C,,,,0.16666666666666666,0
OC(=O)C(c1ccc(cc1)Oc1nccs1)C,0,1.0,0.0,1.0,10
OCc1ccc(cc1)NNC(=O)CC[C@@H](C(=O)O)N,0,0.3615437292994073,0.3443386236417692,0.7058823529411765,39
OCC(CBr)(CBr)CO,1,0.2171003717472119,0.4495662949194547,0.6666666666666666,8
OC(=O)CCC(=O)CC(=O)C,0,0.4444444444444444,0.0,0.4444444444444444,4
O=Cc1cc(OC(=O)C)c2c(c1)N1CC3C(C(C2COC(=O)N)(O1)OC(=O)C)N3C(=O)C,,,,0.14285714285714285,0
CN(CCNC(=O)c1cccc2c1nc1ccccc1n2)C,1,0.14561017181104519,0.6321676059667325,0.7777777777777778,9
OC(=O)C(CC(=O)O)(CC(=O)O)O.CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1,0,0.7142857142857143,0.0,0.7142857142857143,2
O=C(NC(C(=O)O)C)COc1ccc(cc1Cl)Cl,0,1.0,0.0,1.0,8
[O-][N+](=O)OOC(=O)C,,,,0.2,0
CN(CNc1nnc(o1)/C=C/c1ccc(o1)[N+](=O)[O-])C,1,0.0,0.36,0.36,50
ClCc1ccncc1,0,0.22675047363174158,0.17324952636825844,0.4,23
Clc1ccc(c(c1)Cl)C(=O)Cl,1,0.24331550802139038,0.48395721925133695,0.7272727272727273,3
Clc1cccc(c1NC1=NCCN1)Cl,0,0.21716681151270384,0.06854747420158187,0.2857142857142857,9
O=S1(=O)CCCC1,,,,0.36363636363636365,1
OC(=O)c1ncc(cc1Cl)C(F)(F)F,0,0.3221747950945609,0.0895899107877921,0.4117647058823529,17
Nc1cccc(c1C)N,1,0.10087255181870959,0.7562703053241473,0.8571428571428571,8
Nc1c(C)n(n(c1=O)c1ccccc1)C,1,0.2059620596205962,0.4607046070460704,0.6666666666666666,3
OC[C@H]1O[C@H](C[C@H]1O)n1cc(C)c(=O)[nH]c1=O,0,0.6988439107386973,0.3011560892613027,1.0,17
CNc1ccc2c(c1C)nc(c(n2)C)C,1,0.0,0.7333333333333333,0.7333333333333333,6
OC(=O)c1cn2C(C)COc3c2c(c1=O)cc(c3C1(N)CC1)F,1,0.483396072582475,0.5166039274175249,1.0,18
c1ccc2c(c1)cc1c(c2)c2ncccc2cc1,1,0.0,0.9,0.9,10
[O-][N+](=O)c1cc(ccc1c1ccccc1[N+](=O)[O-])[N+](=O)[O-],1,0.03867023567678894,0.8704206734141201,0.9090909090909091,70
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
OCCN(C)C,0,0.4364368011529711,0.23022986551369554,0.6666666666666666,19
Clc1ccc2c(c1)nsc2N,0,0.35461755363153546,0.3376901386761568,0.6923076923076923,39
O=NN(C1OCC(C(C1O)O)O)c1ccc(cc1)C(=O)O,1,0.20195838433292534,0.4296205630354957,0.631578947368421,3
[O-][N+](=O)c1cnc(s1)NC(=O)NCC,1,0.0938645217495121,0.6120178311916643,0.7058823529411765,8
OCC1OC(CC1O)n1cc(C=O)c(=O)[nH]c1=O,0,0.776107923422094,0.22389207657790608,1.0,16
O=C/C=C\c1ccco1,0,0.682147382299488,0.31785261770051193,1.0,13
OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3N4CC(CC3)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)OC1OC(C)C(C(C1O)O)O,0,1.0,0.0,1.0,11
ClCCN(P1(=O)OCCC(=O)N1)CCCl,,,,0.2,0
CC(CC(=O)O[C@H]1C[C@@]2(OC(=O)C)[C@@H](C=C1C)O[C@@H]1[C@]3([C@@]2(C)[C@H](OC(=O)C)[C@H]1O)OC3)C,0,0.3621356719112716,0.304530994755395,0.6666666666666666,7
CCCN(C(=O)N)CCOc1c(Cl)cc(cc1Cl)Cl,0,0.6842105263157895,0.0,0.6842105263157895,6
OC(=O)CS,,,,0.8,1
[O-][N+](=O)c1c(N)ccc2c1[nH]c1c2cccc1,1,0.06729989220904778,0.6827001077909522,0.75,10
CCOc1ccccc1[N+](=O)[O-],0,0.3747007182761373,0.2681564245810056,0.6428571428571429,5
COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0,0.6629681684318687,0.017031831568131286,0.68,32
NC(=N)c1ccc2c(c1)[nH]c(c2)C(=N)N,0,0.6153846153846154,0.0,0.6153846153846154,3
O=CN(c1ccccc1)O,1,0.27360192423331325,0.5041758535444645,0.7777777777777778,5
OCCCCN(N=O)CC,1,0.0,0.7272727272727273,0.7272727272727273,6
c1ccc2c(n1)c1[nH]ccc1cc2,1,0.3203079842517967,0.5368348728910604,0.8571428571428571,6
N[C@@H](C(=O)O)CS,0,0.23849861477928094,0.20594582966516353,0.4444444444444444,58
COc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,0,0.7058823529411765,0.0,0.7058823529411765,3
CC(=C)C=O,1,0.171280276816609,0.20371972318339102,0.375,8
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
O=C1CCc2c1ccc1c2c(C)cc2c1cccc2,1,0.0,0.7,0.7,3
OC1C=Cc2c(C1O)ccc1c2c(C)cc2c1CCC2,1,0.0,0.75,0.75,3
CC(CCOC(=O)/C=C\c1ccccc1)C,0,0.3416521039709469,0.09584789602905305,0.4375,44
Clc1ccccc1CC(C1(Cl)CC1)(Cn1[nH]cnc1=S)O,0,0.6521739130434783,0.0,0.6521739130434783,10
OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cccc2,1,0.1495840876679616,0.8504159123320383,1.0,29
Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0,0.7500000000000001,0.0,0.75,2
ClCC(=O)c1ccc(cc1)NC(=O)C,1,0.19101994390763608,0.2826642666186797,0.47368421052631576,96
C[C@H]1OC=C2C(=C(C)C(=O)C(=C2O)C(=O)O)[C@@H]1C,,,,0.17647058823529413,0
ONc1ccccc1C,1,0.0,0.7,0.7,4
COc1cc2O[C@@H]3[C@@](c2c2c1c1CCC(=O)c1c(=O)o2)(O)C=CO3,1,0.0,1.0,1.0,3
OC(=O)c1cccc2c1nccc2,0,0.37230590961761295,0.22769409038238703,0.6,5
CCOC1=CC(c2ccccc2)(c2ccccc2)N(c2c1cccc2)O,0,0.38095238095238093,0.0,0.38095238095238093,4
Clc1cc(N)c(c(c1)Cl)O,0,0.3270730596185244,0.1729269403814756,0.5,67
c1cc2cc3ccc4c(c3c3c2c(c1)[C@H]1O[C@@H]31)cccc4,1,0.0,1.0,1.0,18
OCc1ccc(cc1)C#N,0,0.3428493996128428,0.1571506003871572,0.5,42
BrCC(=O)c1cccc(c1)OC,1,0.2799769517707813,0.30335638156255207,0.5833333333333334,97
OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O,0,0.6008849557522126,0.19911504424778764,0.8,4
[O-][N+](=O)c1ccc2c(c1)c(/C=N/OCc1ccccc1)c(n2Cc1cccc(c1)[N+](=O)[O-])C,0,0.6056485355648535,0.3943514644351464,1.0,3
N#CC1=C(SCCS1)C#N,,,,0.14285714285714285,0
[O-][N+](=O)c1ccc2c3c1cccc3CC2,1,0.02792291427819303,0.6387437523884736,0.6666666666666666,26
Clc1cccc(c1)Br,0,0.5227770326732465,0.22722296732675357,0.75,126
ClCCC(=O)/N=c/1\sn(c2c1cccc2)C(=O)CCCl,0,0.33699633699633696,0.32967032967032966,0.6666666666666666,2
C/N=N/O.[K+],1,0.0,0.8000000000000002,0.8,2
OC(=O)c1ccccc1,0,0.8333333333333334,0.0,0.8333333333333334,6
Clc1cc2S/C(=C/3\Sc4c(C3=O)c(C)cc(c4)Cl)/C(=O)c2c(c1)C,0,0.11764705882352941,0.11764705882352941,0.23529411764705882,2
[O-][N+](=O)c1cccc2c1nc1c(n2)cccc1[N+](=O)[O-],1,0.19090909090909092,0.8090909090909091,1.0,7
C/C=C/C1=CC(=O)C23C(C1=O)(O)OC(C3C2)(C)C,,,,0.65,1
O=C(c1ccccc1)OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1,0,0.7272727272727273,0.0,0.7272727272727273,2
CCCCCCCCCCCCc1ccccc1,0,0.6363636363636364,0.0,0.6363636363636364,3
Cc1ccc(cc1)/C=C/c1ccc(cc1)N,1,0.2162820040420282,0.4503846626246385,0.6666666666666666,6
CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,1,0.19162946498450367,0.3083705350154963,0.5,18
C[C@@H]1O[C@H]1c1ccccc1,1,0.17244371375027678,0.37301083170426863,0.5454545454545454,40
COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)O,0,0.6034853525993931,0.09651464740060686,0.7,24
Nc1ccc2c(c1)oc1-c(n2)c2ccccc2c(=N)c1,1,0.06959643016214682,0.47207023650451985,0.5416666666666666,94
Nc1cccc2-c3c4c(-c12)cccc4ccc3,1,0.08075044727044146,0.9192495527295587,1.0,29
ClC1CCN(CC1)N=O,1,0.006021999226944569,0.44852345531851,0.45454545454545453,53
Nc1cnc2c(c1)c1ccccc1cc2,1,0.0,0.6923076923076923,0.6923076923076923,3
CCSC(=O)Cl,,,,0.4444444444444444,1
CCc1cc(C)cc(c1C1(O)C(=O)N2N(C1=O)CCOCC2)CC,0,0.7222222222222222,0.0,0.7222222222222222,4
C1=COc2c(C=C1)c1ccccc1c1c2cc2ccccc2c1,1,0.1549628168613899,0.8450371831386101,1.0,255
BrCC(COP(=O)(OCC(CBr)Br)O)Br,1,0.0,1.0,1.0,2
n1ccncc1,0,0.3333333333333333,0.0,0.3333333333333333,6
CN(c1ccc(cc1)/N=N/c1cccc2c1cccc2)C,1,0.3658126837463251,0.634187316253675,1.0,9
CNc1nc(C)c(c(n1)O)C,0,0.5714285714285714,0.0,0.5714285714285714,2
O=C([C@H]1O[C@@H]1c1ccccc1)c1ccccc1,0,0.5822117195794376,0.2511216137538957,0.8333333333333334,12
Cc1c2C3OC3c3c(-c2c(c2c1cccc2)C)cccc3,1,0.0,1.0,1.0,9
C1=Cc2c(C1)ccc1c2ccc2c1cccc2,1,0.12810848614120623,0.7052248471921271,0.8333333333333334,437
C=C1CCC2CC1C2(C)C,0,1.0,0.0,1.0,6
Cc1cnc2c(n1)c1nc(n(c1cc2)C)NS(=O)(=O)O,1,0.27941176470588236,0.47058823529411764,0.75,3
O=C[C@H]([C@H]([C@@H]([C@H](O)C)N)O)O.CNc1ccc(cc1)C(=O)C,0,0.3164082580330735,0.2099075314406107,0.5263157894736842,9
[O-][N+](=O)c1cc2c(cc1N)[nH]c1c2cccc1,1,0.0,1.0,1.0,9
ClCCN([P@@](=O)(OCCC(=O)O)N)CCCl,1,0.0,1.0,1.0,10
O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O,0,0.8439803880840577,0.15601961191594227,1.0,14
Cc1ccc(c2c1ccc1c2cccc1)C,1,0.2075518051698355,0.6924481948301646,0.9,50
Nc1ncnc2c1nc(n2c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],1,0.0,0.6363636363636364,0.6363636363636364,4
CCOC(=O)c1cc2cc3CCCN4c3c(c2oc1=O)CCC4,1,0.09619084263178146,0.4255482878030012,0.5217391304347826,3
[O-][N+](=O)c1ccc2c(c1)n(C)c1c2cccc1,1,0.0,0.8571428571428571,0.8571428571428571,5
CCCCCCCCCCCCCCCCCCN,0,0.84,0.15999999999999998,1.0,5
CN(CCNC(=O)c1cccc2c1oc1ccccc1c2=O)C,1,0.0,0.7368421052631579,0.7368421052631579,2
OC1C=CC2=C(C1O)c1cccc3c1c2ccc3,1,0.059580950637424746,0.23453669642139882,0.29411764705882354,51
N#N=Nc1nc2c(n1C)cc(cn2)c1ccccc1,1,0.06703007591129502,0.564548871457126,0.631578947368421,20
O1CCOCCOCCOCC1,0,0.8,0.2,1.0,5
CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O,0,0.3,0.0,0.3,4
COc1cc2-c3c4OCOc4cc4c3[C@@H](Cc2cc1OC)N(C)CC4,1,0.0,1.0,1.0,6
FC(c1ccccc1)(F)F,0,0.5555555555555556,0.0,0.5555555555555556,2
O=C1c2ccccc2C(=O)c2c1ccc1c2nc2c(n1)c1c(cc2)c(O)c2c(c1O)cccc2,1,0.1145832084423861,0.3064694231365612,0.42105263157894735,102
NNC(=O)c1[nH]c2c(c1N)cccc2,1,0.14396684565482115,0.3823489438188631,0.5263157894736842,80
O=Cc1cccc(c1Cl)Cl,0,0.41752852216243364,0.12792602329211178,0.5454545454545454,68
COCC1CN(C)C2C(=C1)c1cccc3c1c(C2)cn3C,1,0.18967010906994786,0.8103298909300521,1.0,7
O=C(Cc1ccccc1)N[C@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C,0,0.6666666666666666,0.0,0.6666666666666666,2
Brc1ccc(cc1)c1ccccc1,0,0.8571428571428571,0.0,0.8571428571428571,2
CCc1cccc2c1oc(c2)[C@@H](CNC(C)(C)C)O.Cl,0,0.8571176919004195,0.0873267525440251,0.9444444444444444,7
c1ccc2-c3cc4ccccc4cc3C3C(c2c1)O3,1,0.0,1.0,1.0,29
CC(=O)C(=C)C,1,0.10810810810810811,0.1776061776061776,0.2857142857142857,5
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
OC(=O)c1ccccc1C,0,0.5454545454545454,0.0,0.5454545454545454,2
C=CCn1c(=O)n(CC=C)c(=O)n(c1=O)CC=C,,,,0.2,0
Cc1c[nH]c(=S)[nH]c1=O,,,,0.2857142857142857,1
OCc1c2ccccc2c(c2c1cccc2)C,1,0.0,0.7272727272727273,0.7272727272727273,6
NC1=NN=C([N]1)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0,0.26666666666666666,0.0,0.26666666666666666,4
NC(=O)c1ccccc1C,0,0.335190752808171,0.2481425805251623,0.5833333333333334,81
CN(P(=O)(N(C)C)N(C)C)C,,,,0.42857142857142855,1
[O-][N+](=O)c1ccccc1[N+](=O)[O-],1,0.257657660605545,0.49234233939445504,0.75,18
COc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0,0.875,0.0,0.875,2
OC(=O)CCCOc1ccc(cc1C)Cl,0,0.5882352941176471,0.0,0.5882352941176471,2
O=c1n(C[C@H]2CO2)sc2c1ccc(c2)OC[C@H]1CO1,1,0.3666666666666667,0.6333333333333333,1.0,2
OCC1OC(C(C1O)O)n1ccc(nc1=O)N,0,0.7792417993477844,0.15825820065221563,0.9375,5
CNc1ccc(cc1)C(=C1C=CC(=NC)C=C1)c1ccc(cc1)N(C)C,0,0.5969082211197733,0.2155917788802268,0.8125,4
CCCN(CCCCO)N=O,1,0.0,0.8181818181818182,0.8181818181818182,10
OC(=O)C(c1cccc(c1)Oc1ccccc1)O,0,0.2840855667552151,0.14448586181621342,0.42857142857142855,49
Clc1cc(Cl)c(cc1Cl)Cl,0,0.75,0.0,0.75,3
CCN(CCNc1ccc2c3c1c(=O)c1cc(O)ccc1n3cn2)CC,1,0.0,0.7407407407407406,0.7407407407407407,4
ClCCOC(=O)c1[n+]([O-])nnc2c1n(C)c1c2cccc1,1,0.0,0.2857142857142857,0.2857142857142857,17
c1cc2ccc3c4c2c2c1ccc1c2c2c4c(cc3)ccc2cc1,1,0.0,0.75,0.75,8
OC(=O)[C@H](O)C.CCOc1ccc2c(c1)c(N)c1c(n2)cc(cc1)N,1,0.08829410555881968,0.6736106563459422,0.7619047619047619,66
OC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],1,0.0,0.5882352941176471,0.5882352941176471,3
[O-][N+](=O)c1ccc(o1)/C=N/N1CC(NC1=O)C,1,0.0,0.65,0.65,2
CC=O,,,,0.16666666666666666,0
CCCCCO,0,0.9144893111638954,0.0855106888361045,1.0,7
C=CC(=O)OCCCCCC(C)C,0,0.7272727272727273,0.0,0.7272727272727273,7
C/C=C/c1ccc2c(c1)OCO2,0,0.43772705470957723,0.13370151671899427,0.5714285714285714,32
COc1cc(/C=C/C(=O)O)ccc1O,0,0.7692307692307694,0.0,0.7692307692307693,5
OCC(=O)CO,,,,0.16666666666666666,0
CCc1ccc(cc1)[N+](=O)[O-],1,0.28054393305439335,0.46945606694560665,0.75,5
CCOC(=O)CC(=O)CCl,0,0.4853032655947044,0.09803006773862899,0.5833333333333334,28
OCc1ccc(cc1)Br,0,0.372603069258382,0.12739693074161804,0.5,48
OC1C=Cc2c(C1O)nccc2,0,0.26666666666666666,0.26666666666666666,0.5333333333333333,2
O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)c1ccc3c(c1cc2)cccc3,1,0.1646126783012576,0.8353873216987424,1.0,39
CNc1nc2c(n1C)ccc1c2cccn1,1,0.0,0.7058823529411765,0.7058823529411765,6
F[C@H](C(C(Cl)(F)F)(F)F)Cl,0,1.0,0.0,1.0,2
Sc1ncnc2c1[nH]cn2,1,0.0,1.0,1.0,2
Oc1ccccc1O,1,0.34285714285714286,0.45714285714285724,0.8,2
Oc1cc2ccccc2c(c1)O,1,0.27462262475581606,0.525377375244184,0.8,14
NC(=NC(=N)N)NCCc1ccccc1,0,0.7299032940465398,0.27009670595346025,1.0,11
C/C=C\C=C/C=O,1,0.0,1.0,1.0,2
Cc1cnc(c(n1)C)C,0,0.3589743589743589,0.30769230769230765,0.6666666666666666,2
CCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)[N+](=O)[O-])CC[N+](C)(C)C,1,0.0,0.8,0.8,4
S=C(Nc1ccccc1)Nc1ccccc1,0,0.35974370896803204,0.2652562910319679,0.625,31
Clc1cc(ccc1/N=N/c1ccc(cc1)CCNCC[N+](C)(C)C)[N+](=O)[O-],1,0.09636891088370579,0.38363108911629423,0.48,102
CN([C@@H]1C(=O)C(=C([C@@]2([C@@H]1C[C@H]1C(=C2O)C(=O)c2c([C@@]1(C)O)cccc2O)O)O)C(=O)N)C,0,0.9666666666666667,0.0,0.9666666666666667,3
CCS,,,,0.16666666666666666,0
Clc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N,0,0.4166666666666667,0.0,0.4166666666666667,6
COc1c2c(O[C@H]3[C@H]2C=CO3)cc2c1c(=O)c1c(o2)ccc(c1OC)Cl,1,0.35000000000000003,0.65,1.0,2
[O-][n+]1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,1,0.1761756855705411,0.5738243144294589,0.75,5
Clc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-],1,0.10484326461451568,0.7413105815393305,0.8461538461538461,8
ClCC(=O)c1ccc(cc1Cl)Cl,0,0.3254473830651708,0.1031240455062578,0.42857142857142855,54
CC(Cc1ccc(cc1)C(C)(C)C)CN1C[C@H](C)O[C@@H](C1)C,0,0.5882352941176471,0.0,0.5882352941176471,6
OC(=O)c1ccc(c(c1)C)[N+](=O)[O-],1,0.0,0.7142857142857143,0.7142857142857143,5
ClCC(F)(F)F,,,,0.2,0
CCCCCCCCCCCCCC=C,0,1.0,0.0,1.0,6
Oc1ccccc1/C=N/c1snc2c1cccc2,1,0.19484395613902283,0.5698619262139183,0.7647058823529411,4
OCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,1,0.11167407713783477,0.6383259228621653,0.75,6
CCC(=O)C(=O)CC,0,0.4057971014492754,0.2608695652173913,0.6666666666666666,2
COC(=O)Nc1[nH]c2c(n1)cc(cc2)C(=O)c1ccccc1,0,0.5146719419716452,0.2631058358061325,0.7777777777777778,3
N#N=NCC(C(=O)O)NC(=O)OC(C)(C)C,1,0.0,0.5882352941176471,0.5882352941176471,5
CSCC[C@@H](C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl,0,1.0,0.0,1.0,6
Nc1ccc(cc1)c1nc2c(s1)cc(cc2)C,1,0.09593170701312961,0.4754968644154418,0.5714285714285714,98
CCCCOC(=O)c1ccc(cc1)N,0,0.6428571428571429,0.0,0.6428571428571429,7
ONc1ncnc2c1nc[nH]2,1,0.0,0.6153846153846154,0.6153846153846154,3
O=Nc1ncn(c1c1ccccc1)C,1,0.09079346513780365,0.4092065348621964,0.5,11
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])N,1,0.0,0.6666666666666666,0.6666666666666666,5
c1ccc(cc1)/N=N/c1ccccc1,1,0.0,1.0,1.0,2
CC(=O)Nc1cccc(c1)N,1,0.3012216183388648,0.5169601998429535,0.8181818181818182,8
CC/C=C/[C@H](C=O)CC,0,0.2727272727272727,0.0,0.2727272727272727,2
OC(=O)CCC(=O)O,0,0.6783290315092494,0.07167096849075064,0.75,39
CC(=O)OCN([N+](=O)[O-])C,1,0.07715585653027558,0.28648050710608813,0.36363636363636365,14
OCc1cc2ncc(nc2c2c1n(C)c(n2)N)C,1,0.0,0.7368421052631579,0.7368421052631579,8
COC(=O)CC(=O)OC,0,0.2805920025702343,0.16385244187421003,0.4444444444444444,18
Cc1cnc2c(n1)c(C)c1c(c2)nc(n1C)N,1,0.0,0.7222222222222222,0.7222222222222222,8
Cc1cc2c(c3c1nc(cn3)c1ccccc1)nc(n2C)N,1,0.16323005505775665,0.8367699449422433,1.0,6
Clc1cc([N+](=O)[O-])c(cc1Cl)Cl,1,0.27268784417837477,0.36367579218526164,0.6363636363636364,7
Cc1cc(C)nc(n1)Nc1ccccc1,0,0.35399941911055643,0.20850058088944362,0.5625,29
CCCCOC(=O)c1ccccc1N,0,0.6428571428571429,0.0,0.6428571428571429,10