path: root/models/mutagenicity-mp2d/crossvalidation/5/test/predictions

NCC[C@H](N)C,,0,1.0,0.0,1.0,8
Nc1[nH]cnc2-c1nc(n2)c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.7894736842105263,0.7894736842105263,2
NCCNCC,,1,0.16666666666666666,0.5,0.6666666666666666,4
O=C(/C=C(/C1CC1)\O)CC(C(=O)O)CC(=O)O,,0,0.3314239171073012,0.0852427495593655,0.4166666666666667,5
[O-][n+]1cccc(c1)C1CCC(=O)N1C,,0,0.5882352941176471,0.0,0.5882352941176471,2
COc1nsc2c1cccc2[N+](=O)[O-],,1,0.0,0.6470588235294118,0.6470588235294118,4
NC(=N)NC(=O)c1nc(Cl)c(nc1N)N,,,,,0.9285714285714286,1
ClCCOC/C(=C\Cl)/Cl,,1,0.0,0.3,0.3,2
C/C(=C/C)/C#N,,0,1.0,0.0,1.0,2
O=Nc1ccc(cc1)N(C)C,,1,0.13816303474722774,0.4072915107073176,0.5454545454545454,88
[O-][N+](=O)c1cc2ccc3c4c2c(c1O)ccc4ccc3,,1,0.17468057909026852,0.5945501901405007,0.7692307692307693,16
O=C1C=CC(=NC(=O)C)C=C1,,0,0.7354189944134077,0.26458100558659214,1.0,8
NCCCN,,0,0.5301293900184842,0.06987060998151572,0.6,12
[O-][N+](=O)c1cnc(s1)N,,1,0.022264692033501437,0.25551308574427634,0.2777777777777778,11
C[C@H](C(=O)NCc1ccc(cc1)Cl)Br,,1,0.0,1.0,1.0,5
Cc1ccccc1C.Cc1cccc(c1)C.Cc1ccc(cc1)C,,0,0.7183908045977012,0.1149425287356322,0.8333333333333334,6
CCn1c(N)nc2c1ccc1c2nc(cn1)C,,1,0.0,1.0,1.0,3
C1C2SCC=CN2C1=O,,,,,0.15384615384615385,0
Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O,,0,0.1620966753705715,0.1504033246294285,0.3125,6
COc1cc(/C=C/C(=O)O)ccc1O,,0,0.7692307692307693,0.0,0.7692307692307693,5
O[C@@H](COc1ccc(cc1C(=O)C)N)CNC(C)(C)C,,0,1.0,0.0,1.0,9
COc1cc2CCN(C3c2c(-c2cc4OCOc4cc2C3)c1O)C,,1,0.0,0.8571428571428571,0.8571428571428571,6
CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCCC2)C)C,,0,0.7439972993121686,0.25600270068783143,1.0,6
CCc1nn(c(c1Cl)C(=O)Nc1ccc(cc1)C(C(=O)O)(C)C)C,,0,0.45454545454545453,0.0,0.45454545454545453,3
CC/C=C/C,,0,0.3150358349734487,0.08496416502655131,0.4,8
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
NC(=N)NS(=O)(=O)c1ccc(cc1)N,,1,0.15586269862279278,0.1970784778477955,0.35294117647058826,53
CCCC[C@H](COC(=O)CCCCC(=O)OC[C@@H](CCCC)CC)CC,,0,0.8969390002202159,0.10306099977978418,1.0,8
Nc1nc(nc(n1)O)NC(C)(C)C,,0,0.6363636363636362,0.0,0.6363636363636364,3
Nc1ccccn1,,1,0.23782283447676256,0.2621771655232375,0.5,45
[O-][N+](=O)c1ccc2-c3c(-c4c2c1c(cc4)[N+](=O)[O-])cccc3,,1,0.02759236511647181,0.7905894530653464,0.8181818181818182,64
COC(=O)c1ccc(cc1)N=Nc1ccc(cc1)N(OC(=O)C)C,,0,0.4366283534236827,0.17448275768742846,0.6111111111111112,13
c1cc2ccc3c4c2c(n1)ccc4ccc3,,1,0.09271227991976821,0.6345604473529591,0.7272727272727273,8
c1ccc2c(c1)cc1c(c2[C@@H]2CO2)cccc1,,1,0.0,0.9,0.9,5
c1ccc(cc1)O[Si](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,,0,0.21966408756369124,0.06605019815059444,0.2857142857142857,12
CCCCCCC(COc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)OCC(CCCCCC)CCCC)CCCC,,0,0.3025265429761884,0.08208884163919625,0.38461538461538464,70
CN(Nc1scc(n1)c1ccc(o1)[N+](=O)[O-])C,,1,0.0,0.6666666666666666,0.6666666666666666,3
[O-][N+](=O)c1c2ccccc2c2c(c1C)c1ccccc1cc2,,1,0.05366459627329193,0.589192546583851,0.6428571428571429,12
[O-][N+](=O)c1ccc2c(c1)cc[nH]2,,1,0.0,0.8461538461538463,0.8461538461538461,2
O=C/C(=C/c1ccccc1)/Br,,1,0.16758644114147003,0.1960499224948936,0.36363636363636365,21
Clc1c2Oc3c(Oc2c(c(c1Cl)Cl)Cl)c(Cl)c(c(c3Cl)Cl)Cl,,0,0.3770357700602365,0.05153565851119208,0.42857142857142855,19
CC(=O)Nc1cc(ccc1C)N=[N+](c1ccc(c(c1)NC(=O)C)C)[O-],,0,0.31888233062114213,0.20743345885254208,0.5263157894736842,36
CN(CCNC(=O)c1ccc2c(c1)nc1c(c2N)cccc1)C,,1,0.23349957660953954,0.6612372654957236,0.8947368421052632,5
COc1c2c(O[C@H]3[C@H]2C=CO3)cc2c1c(=O)c1c(o2)ccc(c1OC)Cl,,0,0.5185185185185186,0.48148148148148157,1.0,3
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O,,1,0.1281733353777024,0.6218266646222975,0.75,11
C=CCc1ccc(c(c1)OC)OC,,0,0.8333333333333334,0.0,0.8333333333333334,3
O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C,,0,0.7502527805864511,0.24974721941354905,1.0,10
COC1CC(OC2C(C)C=CC=C3COCC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(CC)C)C)OC(C1OC1CC(OC)C(C(O1)C)O)C,,0,0.8269230769230768,0.0,0.8269230769230769,2
ONC(=O)c1ccccc1,,1,0.0,0.7,0.7,3
CCCCCC(=O)O,,0,1.0,0.0,1.0,14
CP1(C)NP(C)(C)NP(N1)(C)C,,,,,0.0,0
COc1ccc(cc1)CNC(=O)[C@H](Br)C,,1,0.0,1.0,1.0,7
O=NN(CCCC(=O)c1cccnc1)C,,1,0.13641740066762195,0.2272189629687417,0.36363636363636365,15
CCc1cc2ccccc2c2c1c1C3OC3C(C(c1cc2)O)O,,1,0.13970225858723662,0.8602977414127634,1.0,28
C1=Cc2c(C1)ccc1c2ccc2c1cccc2,,1,0.0,0.8333333333333335,0.8333333333333334,2
COCCOCCOP1(OCCOCCOC)NP(OCCOCCOC)(OCCOCCOC)NP(N1)(OCCOCCOC)OCCOCCOC,,0,0.3654657823334338,0.13453421766656617,0.5,12
O=C1CCC(=O)N1c1cc(Cl)cc(c1)Cl,,0,0.6363636363636364,0.0,0.6363636363636364,2
CCCC[C@H](COC[C@H]1CO1)CC,,0,0.45948789380290966,0.12384543953042369,0.5833333333333334,105
OC(=O)/C=C\C(=O)O,,0,1.0,0.0,1.0,3
Oc1ccc2c(c1N=Nc1ccc3c(c1S(=O)(=O)O)cccc3)cccc2,,0,0.5496751194842706,0.18716698577888727,0.7368421052631579,15
OC1C=Cc2c(C1)cc1c3c2ccc2c3c(cc1)ccc2,,1,0.0,1.0,1.0,6
Cc1ccc2c(c1)cccc2C,,1,0.14546558647608884,0.7545344135239112,0.9,44
COc1c(OC)ccc2c1cc1N(C)CCc3c1c2c1OCOc1c3,,0,0.7727272727272727,0.0,0.7727272727272727,2
Nc1ccc(c(c1)O)C,,1,0.19689214083413972,0.38644119249919356,0.5833333333333334,155
CCCCON(C(=O)c1ccc(cc1)C)OC(=O)C,,1,0.0,0.7777777777777778,0.7777777777777778,10
Cc1cc2ccccc2c(c1)C,,1,0.2303382130237254,0.6696617869762747,0.9,20
ONc1ncnc2c1nc[nH]2,,1,0.0,1.0,1.0,4
CC(=O)OCc1c2ccccc2cc2c1c1ccccc1cc2,,1,0.0,0.9230769230769231,0.9230769230769231,7
Nc1ccc(cc1)N.Cl.Cl,,1,0.3401301518438178,0.4598698481561822,0.8,5
OC(=O)[C@@H]1CSSC(C(=O)N1)(C)C,,0,0.7277998831017798,0.2722001168982202,1.0,13
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])N,,1,0.0,0.6666666666666666,0.6666666666666666,5
COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(=C)C,,1,0.0,0.2413793103448276,0.2413793103448276,2
Cc1cccc(c1)O,,0,0.7999999999999999,0.0,0.8,4
COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)O,,0,0.6444059399645877,0.05559406003541218,0.7,21
CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)C,,0,0.7692307692307693,0.0,0.7692307692307693,2
Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,,0,0.4367525711650623,0.017792883380392227,0.45454545454545453,48
OCc1ccc2c(c1)c(C)c1c(n2)c2ccccc2cc1,,1,0.2174125727091543,0.6061168390555515,0.8235294117647058,14
OOC1(C)c2ccccc2-c2c1cccc2,,1,0.054813212354474665,0.32980217226090996,0.38461538461538464,182
OC(=O)CCC(=O)O.CN(CCO[C@](c1ccccn1)(c1ccccc1)C)C,,0,0.7793121405284503,0.054021192804883,0.8333333333333334,11
COP(=S)(Oc1c(Cl)cc(cc1Cl)C)OC,,0,0.2548197250192184,0.21184694164744824,0.4666666666666667,11
CC1(C)C2CC3C(C1C2)(C)O3,,0,1.0,0.0,1.0,3
CN(CCCNc1c2ccccc2nc2c1c(ccc2N(C)C)[N+](=O)[O-])C,,1,0.0,0.7777777777777778,0.7777777777777778,11
N[C@@H](c1ccccc1)C(=O)N[C@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C,,0,0.9473684210526315,0.0,0.9473684210526315,4
c1nccs1,,,,,0.2222222222222222,1
Cc1cc(cc(c1)C(=O)O)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)C(O)CCO2,,0,0.8148148148148148,0.0,0.8148148148148148,3
CC(=O)N[C@H](C(=O)O)CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl,,1,0.0,0.6111111111111112,0.6111111111111112,2
Clc1cccc(c1O)Cl,,0,0.625,0.0,0.625,2
CN(CCNC(=O)c1cccc2c1nc1ccccc1c2O)C,,1,0.08875364523900088,0.7007200389715255,0.7894736842105263,8
C[C@H](CBr)O,,0,0.2506024096385542,0.17796901893287434,0.42857142857142855,18
O1C[C@@H]1Cc1ccccc1,,1,0.0,1.0,1.0,11
[O-][N+](=O)c1cc(N)c(c(c1)S(=O)(=O)O)O,,1,0.11318440718509487,0.38681559281490513,0.5,194
CC(=O)Nc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-],,1,0.0,0.6818181818181818,0.6818181818181818,2
CCCCCCCCC1OC1CCCCCCCC(=O)OCC(CCCC)CC,,0,1.0,0.0,1.0,4
COc1cc2-c3c4OCOc4cc4c3C(Cc2cc1OC)N(C)CC4,,1,0.0,1.0,1.0,6
COCC12OOC2(C)c2c(O1)cccc2,,1,0.24989130434782608,0.4376086956521739,0.6875,3
CCCC(=O)O,,0,0.43387014677353075,0.06612985322646926,0.5,49
c1ccc2c(c1)cc(cc2)[C@@H]1CO1,,1,0.0,0.8888888888888888,0.8888888888888888,5
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
Cc1cnc2c(n1)cccc2,,1,0.1520983620338119,0.3479016379661881,0.5,59
Cc1c[nH]cn1,,0,0.3403937669123822,0.08817766165904636,0.42857142857142855,5
N/N=C/1\N=NC=C2[C@@H]1C=CC=C2,,1,0.0,1.0,1.0,2
CC(=O)/C=C\C1=C(C)CCCC1(C)C,,1,0.4721311475409837,0.5278688524590165,1.0,3
Nc1cccc(c1C)N,,1,0.1139050719157601,0.743237785227097,0.8571428571428571,7
OC(=O)CC[C@@H](C(=O)O)N.[K+].O,,0,0.8888888888888888,0.0,0.8888888888888888,4
OC1C2OC2c2c(C1O)c1ccc3c(c1cc2)cccc3,,1,0.1560857354281891,0.8439142645718108,1.0,36
OC(=O)C(CC(=O)O)(CC(=O)O)O,,0,0.8104832601121043,0.04665959703075292,0.8571428571428571,13
Nc1ccc(cc1Cl)C(F)(F)F,,0,0.3555555555555555,0.3111111111111111,0.6666666666666666,2
OC(=O)CCl,,,,,0.16666666666666666,0
ClC(C(=CC(=O)O)C(Cl)Cl)Cl,,0,0.17186128182616328,0.12813871817383668,0.3,7
BrCc1cc(=O)oc2c1ccc(c2)OC(=O)C,,0,0.43231838267755923,0.16768161732244072,0.6,22
COC(=O)c1oc(c(c1Cl)Cl)[N+](=O)[O-],,1,0.17746955137322853,0.42253044862677136,0.6,14
O=Cc1ccc(cc1)N,,1,0.16995751423646352,0.3300424857635365,0.5,166
OCc1ccc2c(c1)C(=O)c1c(C2=O)cccc1,,1,0.295774647887324,0.30422535211267604,0.6,2
CCS,,,,,0.16666666666666666,0
[N-]=[N+]=CC(=O)OC[C@@H](C(=O)O)N,,0,0.31527093596059114,0.25615763546798026,0.5714285714285714,6
CC[C@@H]1NC(=O)c2c(N1)cc(c(c2)S(=O)(=O)N)Cl,,0,0.3333333333333333,0.0,0.3333333333333333,5
Oc1ccc2c(c1)cccn2,,0,0.4769773121159603,0.3412045060658579,0.8181818181818182,4
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,,0,0.3803171477429459,0.2243340150477518,0.6046511627906976,14
OC1C=Cc2c(C1O)ccc1c2nccc1,,1,0.3870967741935484,0.6129032258064516,1.0,2
[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Cl,,1,0.08100013556704082,0.4189998644329592,0.5,485
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-],,1,0.02511456822847694,0.9748854317715232,1.0,92
O[C@@H](COc1ccc(cc1C(=O)C)NC(=O)N)CNC(C)(C)C,,0,0.8636363636363636,0.0,0.8636363636363636,9
O=C1c2cc(ccc2N=C1c1[nH]c2c(c1O)cc(cc2)S(=O)(=O)O)S(=O)(=O)O,,0,0.41638954157174873,0.16694379176158458,0.5833333333333334,36
O=C(c1cccc2c1oc(c1ccccc1)c(c2=O)C)OCCN1CCCCC1,,0,0.19983810061390497,0.02238412160831725,0.2222222222222222,10
C1OC(=O)C=C1,,0,0.20566937034869137,0.19433062965130865,0.4,4
Nc1ccccc1c1ccccc1.Cl,,1,0.08736028237667032,0.7876397176233297,0.875,18
ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,,0,0.3285466953845956,0.13299176615386596,0.46153846153846156,9
Clc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2,,0,0.8947368421052633,0.0,0.8947368421052632,7
OCC1OC(SC(=S)N(CC)CC)C(C(C1O)O)O,,0,0.15998335145555279,0.11779442632222502,0.2777777777777778,10
ClC/C(=C(/C(=O)O)\Cl)/C(Cl)Cl,,1,0.09085290482076638,0.5091470951792336,0.6,11
Clc1ccc(cc1)NS(=O)(=O)c1cccc2c1nccc2,,0,0.8421052631578947,0.0,0.8421052631578947,7
CCCCC(COC(=O)COc1ccc(cc1Cl)Cl)CC,,0,1.0,0.0,1.0,5
Nc1ccc(cc1)CCc1ccccc1,,1,0.2468571428571428,0.6102857142857142,0.8571428571428571,3
OC(CN=N#N)Cn1ccc(=O)[nH]c1=O,,1,0.0,0.631578947368421,0.631578947368421,3
OCCc1ccc(cc1)[N+](=O)[O-],,1,0.20143884892086333,0.4139457664637521,0.6153846153846154,3
OCC1CC(C(O1)n1cnc2c1ncnc2N)O,,0,0.5701042873696408,0.42989571263035914,1.0,7
CCOC(=O)C[C@@H](C(=O)OCC)S[P@](=O)(SC)OC,,0,0.3832828334747337,0.0904013770515821,0.47368421052631576,16
CC(Cl)C,,1,0.07291666666666667,0.26041666666666663,0.3333333333333333,8
O=C1C=Cc2c3c1ccc1c3c(cc2)C(=O)C=C1,,1,0.0,1.0,1.0,2
Oc1cccc(c1)[N+](=O)[O-],,1,0.2602206452674724,0.5397793547325276,0.8,16
O[C@@H]1C=Cc2c([C@H]1O)c1-c3ccccc3-c3c1c(c2)c1ccccc1c3,,1,0.03635835819575785,0.6858638640264644,0.7222222222222222,20
O=C1CCCCCCCCCCCCCCO1,,0,1.0,0.0,1.0,7
N#CC1(OC1(C(=O)N)c1cccc2c1OC(O2)(F)F)C(=O)O,,0,0.4347826086956521,0.0,0.43478260869565216,4
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)N1C(=O)c2c3c1cc1c(OC)cccc1c3c1c(c2)OCO1,,1,0.1331429467506493,0.44750221453967326,0.5806451612903226,20
OC[C@@H]1O[C@@H](O[C@H]([C@@H](C(=O)N[C@@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCNCCCNC(=N)C[C@@H]2CC[C@H](CC2)Cl)[C@@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O,,1,0.1188205934035009,0.8811794065964991,1.0,8
C1CN1c1nc(nc(n1)N1CC1)N1CC1,,,,,0.3333333333333333,1
Clc1ccccc1Cl,,0,0.6,0.0,0.6,2
Cc1nc2c(nc1C)c(C)cc1c2nc(n1C)N,,1,0.0,0.75,0.75,10
O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1cccc(c1C)c1ccccc1,,1,0.1579246613824511,0.4020753386175489,0.56,79
COC1=C(CC)C(=O)c2c(C1=O)c(O)c(c(c2O)OC)OC,,1,0.0,0.5,0.5,2
OCCNCCn1c2-c3ccccc3C(=O)c2c2c(c1=O)cccc2,,1,0.15768792421921088,0.19231207578078913,0.35,19
Cc1ccccc1c1c(N)[nH]n(c1=O)C(C)C,,1,0.08316236044484511,0.41683763955515485,0.5,103
CCN(c1ccc2c(c1)oc(=O)c(c2)c1nc2c(n1C)cccc2)CC,,1,0.14322704016638657,0.2271433302039838,0.37037037037037035,33
Cl/C=C(/c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)\Cl,,0,0.45454545454545453,0.0,0.45454545454545453,6
OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C(C1)C)O)C,,0,0.5152591868401231,0.1369147262033552,0.6521739130434783,51
COCCOC,,0,0.4821428571428572,0.26785714285714285,0.75,3
CSC(/C=N\O)(C)C,,0,0.8761061946902655,0.12389380530973451,1.0,4
OC1C=C2CC=C3C(C2(CC1O)C)CC(C1(C3CC=C1C(=O)C)C)O,,,,,0.17142857142857143,0
C#CCOC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,,0,0.36666666666666664,0.0,0.36666666666666664,9
O=C(Nc1c(C)cccc1C)CN1CCCC1=O,,0,0.25634047494814827,0.13254841394074063,0.3888888888888889,17
O=CC(=C(Cl)Cl)C(Cl)Cl,,1,0.0,0.3333333333333333,0.3333333333333333,2
COc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,,0,0.875,0.0,0.875,2
OC(=O)c1ccc(cc1N)S(=O)(=O)C,,0,0.4916046736729983,0.17506199299366831,0.6666666666666666,25
Cc1c(C)cccc1N,,1,0.3277591973244147,0.3389074693422519,0.6666666666666666,4
C/C(=N\O)/C(=O)C,,,,,1.0,1
[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1Cl)/sn2C(=O)c1ccccc1Cl,,1,0.0,0.75,0.75,7
COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1C1CCOC1O2,,0,0.8971501709084815,0.10284982909151859,1.0,7
OC(=O)C/C(=C\C(=O)O)/C(=O)O,,0,1.0,0.0,1.0,3
CCC1(OCCc2c1[nH]c1c2cccc1CC)CC(=O)O,,0,0.8806636885768986,0.11933631142310147,1.0,8
Nc1sc2c(n1)cc(c(c2)Cl)Cl,,1,0.15859144968266675,0.30294701185579487,0.46153846153846156,9
CCc1cccc2c1oc(c2)[C@@H](CNC(C)(C)C)O,,0,0.7012474813118497,0.24319696313259473,0.9444444444444444,8
CC1CN(C)C2C(C1)c1cccc3c1c(C2)c[nH]3,,1,0.0,1.0,1.0,5
CCC(C)C,,0,0.39490983437098104,0.005090165629018902,0.4,69
CC(=O)OC1C(OC2OC(C)C(C(C2O)OC(=O)C)O)C(OC(=O)C2CCC3C(C2)OC2(C43CO4)OCC(C(C2)OC(=O)/C=C/c2ccccc2)C)OC(C1O)C,,0,0.759124145794959,0.24087585420504112,1.0,6
OC1C(O)c2ccc(c3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-],,1,0.04913119491918507,0.950868805080815,1.0,19
C1O[C@H]1C=O,,1,0.11070559610705596,0.13929440389294404,0.25,7
c1ccc2c(c1)c(OCC1CO1)ns2,,1,0.0,1.0,1.0,6
Fc1ccc2c(c1)sc(n2)O,,1,0.12575362554994296,0.28601108033240996,0.4117647058823529,5
Fc1ccc2c(c1)sc(n2)c1nc2c(s1)cc(cc2)F,,1,0.17922635205065002,0.25827364794935,0.4375,8
c1ccc2c(c1)c1ccc3c4c1c(c2)C1OC1c4ccc3,,1,0.0,1.0,1.0,28
Nc1[nH]ccc2-c1c1ccccc1n2,,1,0.08674766953927865,0.3799189971273881,0.4666666666666667,199
[O-][N+](=O)c1cnc(n1C)c1nnc(s1)N,,1,0.10687581610532211,0.20891365757888838,0.3157894736842105,8
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,,1,0.0,0.7777777777777779,0.7777777777777778,9
Clc1ccc(c(c1)C)O,,0,0.520419914297587,0.11594372206604932,0.6363636363636364,106
OCCN(C(=O)Nc1ccc(c(c1)Cl)Cl)C,,0,0.49095607235142125,0.17571059431524547,0.6666666666666666,4
O=Nc1ccc(cc1)Nc1ccccc1,,1,0.14642264616862996,0.35357735383137,0.5,80
OCc1ccc2c3c1-c1ccccc1-c3ccc2,,1,0.4031701393327368,0.5968298606672632,1.0,14
COC(CC(=O)C)(C)C,,0,0.5,0.0,0.5,10
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)O,,0,0.8,0.0,0.8,3
[O-][N+](=O)c1cc(ccc1N)c1ccc(c(c1)[N+](=O)[O-])N,,1,0.0,0.9090909090909091,0.9090909090909091,16
Clc1cc(Cl)c(c(c1Cl)[N+](=O)[O-])Cl,,0,0.5148640101201771,0.15180265654648953,0.6666666666666666,4
Nc1ccc(c(c1)Cl)c1ccc(cc1Cl)N,,1,0.11553754353345294,0.3844624564665471,0.5,183
COc1cc2c(cc1OC)nc1c(c2OC)cco1,,1,0.10863837659061605,0.7663616234093841,0.875,8
Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,,0,0.28883853349601996,0.09211384745636096,0.38095238095238093,10
N[C@H](C(=O)NCC(=O)O)CS,,1,0.30882831753813306,0.6911716824618668,1.0,20
[O-][N+](=O)c1cccc2c1snc2,,1,0.0,0.5714285714285714,0.5714285714285714,2
OC(=O)CCc1ccccc1,,0,0.25929267684681323,0.11570732315318677,0.375,51
CSC(=O)c1cccc2c1snn2,,0,0.25,0.25,0.5,3
Cl/C=C(\C(Cl)Cl)/Cl,,1,0.0,1.0,1.0,2
Nc1nnc(s1)S,,,,,0.08333333333333333,0
Clc1c2ccc3c(c2cc2c1cccc2)cccc3,,1,0.10462988069414317,0.7703701193058567,0.875,17
Nc1nc2c(n1C)ccc1c2cncc1,,1,0.0,0.7499999999999999,0.75,5
Oc1ccc2c(c1)cccc2S(=O)(=O)O,,0,0.6875,0.0,0.6875,3
COCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1,,0,0.4778775855299161,0.06058395293162239,0.5384615384615384,56
[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1cc2)[N+](=O)[O-],,1,0.027622362839466154,0.9723776371605339,1.0,59
CC=C,,,,,0.25,1
CCCCCc1cc(O)cc(c1)O,,0,0.6666666666666666,0.0,0.6666666666666666,2
[O-][N+](=O)c1ccc2c3c1c1CCCCc1c1c3c(cc2)ccc1[N+](=O)[O-],,1,0.045959188736587483,0.8111836684062697,0.8571428571428571,16
O=C1c2cc3ccccc3cc2-c2c1cccc2,,0,0.5253173398257068,0.20195538744702046,0.7272727272727273,11
Oc1ccc(cc1)CCC(=O)c1c(O)cc(cc1O)O,,0,0.5294117647058824,0.0,0.5294117647058824,2
CCN(CC)CC,,0,0.4577464788732394,0.04225352112676056,0.5,8
[O-][N+](=O)C1=Cc2c3c1cccc3cc1c2ccc2c1cccc2,,1,0.0,0.875,0.875,5
[O-][N+](=O)c1ccc2c(c1)c(=O)[nH][nH]c2=O,,1,0.0,0.5384615384615384,0.5384615384615384,4
Fc1cc2cccnc2c2c1cccn2,,1,0.1578034682080925,0.44219653179190743,0.6,4
OC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],,1,0.0,0.6666666666666666,0.6666666666666666,6
C=CC(=O)OCCN(C)C,,0,0.3974528940539321,0.10254710594606793,0.5,31
Fc1ccc2c(c1)sc(n2)C(=O)C,,1,0.16633260054312685,0.20208845208845208,0.3684210526315789,3
Fc1ccc(cc1)C(=O)[C@H]1O[C@@H]1c1ccccc1,,0,0.7225333486336043,0.27746665136639576,1.0,13
Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,,0,0.3157894736842105,0.0,0.3157894736842105,8
Fc1ccc(c(c1)F)N,,1,0.09699215787881543,0.45856339767674015,0.5555555555555556,14
OC1c2cccc3c2c2c(C1O)c1ccccc1cc2cc3,,1,0.3341992994314603,0.4839825187503579,0.8181818181818182,14
CC(=O)Nc1ccc2c(c1)nccc2,,1,0.0,0.8,0.8,2
[O-][N+](=O)c1ccc2c(c1)sc1c2cccc1,,1,0.0,0.846153846153846,0.8461538461538461,2
CC(=O)OCc1ccc(cc1)/N=N/c1ccc(cc1)COC(=O)C,,1,0.15431641348647646,0.8456835865135235,1.0,6
OC1C=Cc2c(C1O)c1cccnc1cc2,,0,0.30229007633587784,0.29770992366412213,0.6,2
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,,0,0.9473684210526315,0.0,0.9473684210526315,3
O=NN(N(C(=O)/C(=N/O)/C(=O)C)c1ccccc1)C,,,,,0.19047619047619047,0
NC(=O)OCc1ncc(n1C)[N+](=O)[O-],,1,0.17036002064215208,0.32963997935784795,0.5,8
[O-][N+](=O)c1ccc2c3c1[C@@H]1O[C@@H]1c1c3c(cc2)ccc1,,1,0.0,0.75,0.75,4
Cc1cc(=O)[nH]c(=S)[nH]1,,,,,0.17647058823529413,0
O=C1C(c2ccc3c(n2)cccc3)C(=O)c2c1cccc2,,1,0.21323861863551782,0.2534280480311488,0.4666666666666667,75
[O-][N+](=O)c1cc(O)c(c(c1)[N+](=O)[O-])C,,1,0.11498304125396881,0.4683502920793646,0.5833333333333334,357
C[N+](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccccc2)C=C1)C,,0,0.6842635138623574,0.2443079147090712,0.9285714285714286,4
BrC(=C)C(=O)C,,1,0.05555555555555555,0.16666666666666666,0.2222222222222222,4
CC(C(=O)Nc1ccccc1)C,,0,0.2519404723777448,0.24805952762225517,0.5,92
COc1cc2c(cc1OC)OC[C@H]1[C@H]2C(=O)c2c(O1)c1C[C@H](Oc1cc2)C(=C)C,,1,0.0,0.2413793103448276,0.2413793103448276,2
O=C1OC(=O)c2c1c(Br)c(c(c2Br)Br)Br,,0,0.3,0.0,0.3,6
OCC1(CO1)C12OC2C2(C(=CC1=O)CCC(C2C)O)C,,,,,0.6666666666666666,1
OC(=O)C1(N)CCCC1,,1,0.11764705882352941,0.1323529411764706,0.25,2
CC(C[C@@H](C(=O)O)NC(=O)COc1ccc(cc1Cl)Cl)C,,0,1.0,0.0,1.0,8
O=CN(c1ccc(cc1)Oc1ccc(cc1)Cl)O,,1,0.1822075295684756,0.4606496132886673,0.6428571428571429,4
CCCCCCCCCCCCOC[C@@H]1OC1,,1,0.17857142857142858,0.8214285714285714,1.0,4
OC(=O)c1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C(=O)O,,0,0.6250000000000001,0.0,0.625,11
CCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C,,0,1.0,0.0,1.0,2
Clc1ccc2c(c1)N(C(=O)CC(=O)N2C)c1ccccc1,,0,0.2747253198106051,0.045274680189394845,0.32,19
Oc1cccc2c1C(=O)c1ccccc1C2=O,,1,0.17531344072744667,0.8246865592725533,1.0,19
Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,,0,0.40344392804848517,0.3298894052848481,0.7333333333333333,17
NC(=O)C[C@H]1CO1,,0,0.17554644808743167,0.15778688524590162,0.3333333333333333,8
CN(N=Nc1ccc(cc1)C(=O)O)C,,0,0.5681818181818181,0.3409090909090909,0.9090909090909091,2
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,,0,0.49909936432776664,0.14090063567223343,0.64,9
Brc1ccc2c(c1)[nH]c(c2)C(=N)N,,0,0.4692329605194326,0.0641003728139007,0.5333333333333333,7
CC(=O)Nc1cccc2c1cccn2,,1,0.3144508670520232,0.4855491329479769,0.8,3
COc1ccc(cc1)CON(C(=O)c1ccccc1)OC(=O)C,,1,0.0,0.7777777777777778,0.7777777777777778,11
Clc1ccc(c(c1)Nc1ccccc1C(=O)O)C(=O)O,,0,0.5637957692077467,0.3592811538691765,0.9230769230769231,119
CC(CCOC(=O)C)C,,0,0.41455456998371876,0.13089997547082666,0.5454545454545454,35
O=[P@@]1(OCc2c(O1)cccc2)Oc1ccccc1,,0,0.7249884864429685,0.27501151355703146,1.0,17
O=C(c1ccccc1O)OCc1ccccc1,,0,0.38630354084019364,0.18512503058837773,0.5714285714285714,115
Fc1ccc(cc1)Cn1c(/C=N/OCc2cccc(c2)[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-],,1,0.0,0.7407407407407407,0.7407407407407407,2
CNC(=O)Oc1cc2ccccc2c2c1cccc2,,1,0.28044871794871795,0.4887820512820513,0.7692307692307693,3
[O-][N+](=O)c1ccc(o1)/C=N/N1CCCNC1=O,,1,0.0,0.7368421052631579,0.7368421052631579,2
COc1cc(N)c(cc1N)OC,,1,0.18359777457242943,0.5664022254275706,0.75,4
ClC(=O)c1ccccc1C(=O)Cl,,1,0.20963577834046532,0.5046499359452491,0.7142857142857143,24
ClCCN(C(=O)NC(C(C(C(CO)O)O)O)C=O)N=O,,1,0.10198749983751161,0.5980125001624883,0.7,21
CC[C@H](NC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,,1,0.0,0.7777777777777778,0.7777777777777778,11
CCN=NO,,1,0.0,0.8333333333333334,0.8333333333333334,5
CN1CC[C@H](C1)CN1c2ccccc2Sc2c1cccc2.Cl,,0,0.8714746183548056,0.06185871497852784,0.9333333333333333,9
CN(c1[nH]cnc2-c1ncn2)C,,1,0.0,0.5454545454545454,0.5454545454545454,2
Cc1c2ccccc2cc2c1c1ccccc1cc2,,1,0.09910929005936191,0.7897795988295269,0.8888888888888888,44
[O-][N+](=O)c1cccc2c1[nH]nc2,,1,0.0,1.0,1.0,4
CC(C(=O)Nc1ccccc1)Br,,1,0.3684210526315789,0.631578947368421,1.0,2
Clc1cccc2c1nccc2,,1,0.2257851709232932,0.2742148290767068,0.5,167
CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F,,1,0.13479780329505742,0.6478108923571164,0.782608695652174,5
OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+],,0,1.0,0.0,1.0,4
O=C1CCC(C(=O)N1)N1C(=O)c2c(C1=O)cccc2,,0,0.7543338760655108,0.24566612393448903,1.0,6
CC(S(=O)(=N)C)c1ccc(nc1)C(F)(F)F,,0,0.6666666666666666,0.0,0.6666666666666666,6
Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(Cn1cncn1)O,,0,0.4553470243194879,0.08311451414205055,0.5384615384615384,45
O=C1c2ccccc2Cc2c1cccc2,,1,0.2229288950573333,0.37707110494266666,0.6,96
CCOC(=O)C[C@H](C(=O)OCC)SP(=O)(OC)OC,,0,0.5294117647058824,0.0,0.5294117647058824,2
CCCCCCC(=O)OC1(C#C)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12,,0,1.0,0.0,1.0,8
OC1C(O)c2cc3c(cc2-c2c1cccc2)ccc1c3cccc1,,1,0.22520150903125383,0.5247984909687462,0.75,24
ICC[C@@H]1OC[C@H](O1)CO,,1,0.1533535653376469,0.21028279829871674,0.36363636363636365,11
CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C,,,,,0.3448275862068966,1
O=C1OC2(c3c1cccc3)c1cc(I)c(c(c1Oc1c2cc(I)c(c1I)O)I)O.[Na+].[Na+],,0,0.9473684210526315,0.0,0.9473684210526315,3
N#Cc1cccc(c1)[N+](=O)[O-],,0,0.41948449686878714,0.3986973213130311,0.8181818181818182,6
OC[C@H]([C@H]([C@H]([C@H]([C@H]1SCCN1N=O)O)O)O)O,,0,1.0,0.0,1.0,3
OC[C@H]1O[C@H](C[C@@H]1O)n1cc(I)c(=O)[nH]c1=O,,0,0.484151474552644,0.165848525447356,0.65,19
O=NN(N(C(=O)/C(=N\O)/C(=O)C)c1ccccc1)C,,,,,0.19047619047619047,0
[O-][N+](=O)c1cc(ccc1O)c1ccc(c(c1)[N+](=O)[O-])O,,0,0.5968833547831217,0.31220755430778724,0.9090909090909091,6
Fc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)C(=O)O,,0,0.7727272727272727,0.0,0.7727272727272727,5
COc1ccc2-c3c4OCOc4cc4c3c(C(=O)c2c1)ncc4,,1,0.2964386193645783,0.6126522897263307,0.9090909090909091,3
CC(=O)N(c1ccc(cc1)Sc1ccccc1)OC(=O)C,,1,0.16214622641509435,0.5253537735849056,0.6875,4
c1cnc2c(c1)C1OC1CC2,,0,0.335297547954282,0.16470245204571798,0.5,14
ONc1ccc2c(c1)cccc2,,1,0.3225806451612903,0.6774193548387097,1.0,4
Nc1ccc(cc1)c1ccc(cc1)N.Cl.Cl,,1,0.14982224479431183,0.6835110885390215,0.8333333333333334,12
CC[N+](=C1C=CC(=C(c2ccc(cc2S(=O)(=O)O)O)c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)C=C1)Cc1cccc(c1)S(=O)(=O)O,,1,0.0,0.8787878787878788,0.8787878787878788,3
CO,,,,,0.0,0
COS(=O)(=O)C,,1,0.0,0.375,0.375,12
O=C(C(=C)C)OCC(COC(=O)C(=C)C)(C)C,,0,0.6482010842779694,0.15179891572203058,0.8,5
CC(=O)OC1C(OCC(C1OC(=O)C)OC(=O)C)Nc1ccc(cc1)[N+](=O)[O-],,1,0.1035554954606551,0.515492123586964,0.6190476190476191,198
CCOC(=O)OCC,,0,0.4464285714285714,0.125,0.5714285714285714,3
O=Nc1ccccc1c1ccccc1,,1,0.0,0.8888888888888888,0.8888888888888888,8
Clc1cc2Oc3cc(ccc3Oc2cc1Cl)[N+](=O)[O-],,1,0.0,0.75,0.75,4
OC(=O)COc1nc(Cl)c(cc1Cl)Cl,,0,0.3657798961011391,0.025524451724947907,0.391304347826087,13
CN(c1ccc(cc1)/N=N/c1ccc2c(c1)scn2)C,,1,0.0,1.0,1.0,3
OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cccc2O)[C@@H]([C@H]([C@@H]1O)O)O,,1,0.2736146415861719,0.7263853584138281,1.0,7
Cc1ccc2c(c1C)cccc2,,1,0.23799965205577048,0.4620003479442295,0.7,16
CC(=O)n1cncc1,,0,0.36363636363636365,0.0,0.36363636363636365,2
COc1cc(OC)c2c(c1)OC1C2C=CO1,,1,0.05364253493607057,0.3838574650639295,0.4375,28
Cc1ccc2c(c1)c(ccc2)[N+](=O)[O-],,1,0.05737405866962114,0.9426259413303788,1.0,52
CN(CCNC(=O)c1cccn2c1nc1ccccc1c2=O)C,,1,0.11702766349228197,0.48297233650771804,0.6,29
CCCC(=O)c1cc(O)c(cc1O)O,,0,0.12838611807683972,0.12161388192316026,0.25,8
CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC,,0,0.4529755788794093,0.04702442112059068,0.5,141
O=Cc1ccc2-c1cc(ccc2C)C(=C)C,,1,0.15625461913001867,0.4548564919810925,0.6111111111111112,46
BrC(C(Br)C)COP(=O)(OCC(C(Br)C)Br)OCC(C(Br)C)Br,,1,0.4013945267662739,0.5986054732337261,1.0,17
Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1)O[C@@H]1[C@H]2C=CO1,,1,0.07564480494194364,0.4005456712485326,0.47619047619047616,66
CNC(=O)N(C(=O)NC)O,,0,0.2924271639504477,0.2075728360495523,0.5,10
CC(=O)Nc1ccc(cc1)/C=C/C(=O)c1ccccc1,,0,0.7236842105263158,0.27631578947368424,1.0,3
CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC,,0,1.0,0.0,1.0,15
CC(c1cccc(c1O)C(C)(C)C)(C)C,,0,0.47546152150927345,0.024538478490726528,0.5,48
Nc1c2ccccc2nc2c1cccc2,,1,0.0,0.8,0.8,13
[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2cccc3)c(cc1)[N+](=O)[O-],,1,0.03407447606976585,0.9659255239302341,1.0,96
BrCc1ccc(cc1)Br,,0,0.3855143840297963,0.18591418739877502,0.5714285714285714,37
O=C(OC(C)(C)C)Sc1nc(C)cc(n1)C,,,,,0.21428571428571427,1
OCC1OC(OC(C(C(=O)NC(C(C(C(=O)NC(C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCc2nc[nH]c2)C(O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)C(CC(=O)N)NCC(C(=O)N)N)c2nc[nH]c2)C(C(C1O)O)OC1OC(CO)C(C(C1O)OC(=O)N)O,,1,0.12322118461234519,0.7808884044287506,0.9041095890410958,8
OC(=O)c1ccccc1C,,0,0.5454545454545454,0.0,0.5454545454545454,2
CN1CCN=N1,,1,0.0,0.4444444444444444,0.4444444444444444,2
CC[n+]1c2ccccc2nc2c1cccc2.CCOS(=O)(=O)O,,1,0.05851191010633178,0.5129166613222396,0.5714285714285714,16
ClC(c1ccccc1)C(=O)Cl,,1,0.08631211857018307,0.9136878814298168,1.0,6
COC=C,,,,,0.25,1
FC(C(C(Cl)(F)F)(F)F)Cl,,0,1.0,0.0,1.0,2
c1ccc(cc1)Cc1ccccc1OC[C@H]1CO1,,1,0.0,1.0,1.0,4
O=C1c2ccccc2-c2c3c1nccc3cc1c2OCO1,,1,0.2530075654222994,0.5565162441015101,0.8095238095238095,3
NNc1nncc2c1nccc2,,1,0.13791730237294964,0.36208269762705036,0.5,52
O=C(Cc1ccccc1)OCc1ccccc1,,1,0.2687550965664134,0.276699448888132,0.5454545454545454,41
NC(=O)c1ccccc1C(=O)N,,0,0.47800145731311283,0.23628425697260144,0.7142857142857143,43
OS(=O)(=O)Oc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,,0,0.5282738095238095,0.18601190476190477,0.7142857142857143,4
CC(C(=O)N)Br,,1,0.3131474487230241,0.6868525512769759,1.0,16
Cc1ccc(cc1)NS(=O)(=O)c1cccc2c1nccc2,,0,0.7894736842105263,0.0,0.7894736842105263,7
CCCCCC(=O)N,,0,1.0,0.0,1.0,3
NC(=O)Nc1cc(ccc1O)C(CNC(C)(C)C)O,,0,0.898806313549633,0.045638130894811335,0.9444444444444444,17
OC(=O)c1ccc(c(c1)N)C,,1,0.2790697674418604,0.29235880398671094,0.5714285714285714,2
CC(c1ccccc1)Cl,,0,0.2449186991869919,0.13008130081300812,0.375,22
[N-]=[N+]=NC[C@H](Cn1cnc2c1ncnc2N)O,,1,0.21974272467879644,0.48025727532120355,0.7,47
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCCC2,,1,0.06010561620838531,0.9398943837916147,1.0,13
Clc1ccc2-n3nc(nc3CN=C(c2c1)c1ccccc1Cl)C(=O)N(C)C,,0,0.44002653165657335,0.0599734683434267,0.5,12
ONc1ncnc2c1ncn2Cc1ccccc1,,1,0.0,0.5882352941176471,0.5882352941176471,2
C=CCc1ccc(c(c1)O)O,,0,0.75,0.0,0.75,3
c1ccc2c(c1)ccc1c2cc2cccc3c2c1C=C3,,1,0.0,0.9090909090909091,0.9090909090909091,12
[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1[nH]2)[N+](=O)[O-],,1,0.0,0.8333333333333334,0.8333333333333334,14
OCCCNC(=O)C(C(CO)(C)C)O,,0,0.3146186440677966,0.24788135593220337,0.5625,4
CC(COS(=O)(=O)C)C,,1,0.024076218649741604,0.47592378135025837,0.5,14
[O-][n+]1ncc2c(c1)cccc2,,0,0.24964108668419152,0.21189737485427007,0.46153846153846156,35
Clc1ccc2c(c1)oc1-c(n2)cc(c(=O)c1)N,,1,0.11815671244210475,0.27073217644678416,0.3888888888888889,23
CN1CCN(CC1)c1c(F)c(C(=O)O)c2c3c1OC[C@H](n3ccc2=O)C,,0,0.2984859706701057,0.2681806959965609,0.5666666666666667,7
CCS(=O)(=O)c1nc2n(c1S(=O)(=O)NC(=O)NC(=O)N)cccc2,,0,0.75,0.0,0.75,2
CC(c1ccc2c(c1)ccc1c2cccc1C)C,,1,0.12139728991704879,0.5709104023906435,0.6923076923076923,23
COc1nncc2c1ccnc2,,0,0.7142857142857143,0.0,0.7142857142857143,2
BrCC(=O)c1ccc(cc1)c1ccccc1,,1,0.26879040598248743,0.5089873717952903,0.7777777777777778,188
COc1ccc(cc1)[Se]c1ccc(cc1)OC,,1,0.2480195257705517,0.3234090456580197,0.5714285714285714,89
OCc1ccccc1,,0,0.5714285714285714,0.0,0.5714285714285714,2
Oc1ccc2c(c1)c(N)c1c(n2)cccc1,,1,0.0,0.6,0.6,7
BrCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,,1,0.0,0.8,0.8,18
CC[C@]1(OCCc2c1[nH]c1c2ccc(c1CC)O)CC(=O)O,,0,0.5587057097720606,0.14962762356127288,0.7083333333333334,5
CCN(CCn1nc2c3c1Sc1cc(Cl)ccc1-c3c(cc2)C)CC,,1,0.06493358774925037,0.7427587199430573,0.8076923076923077,8
C=C1CC(=O)O1,,,,,0.3,1
Fc1ccccc1c1ccccc1,,1,0.0,0.7777777777777778,0.7777777777777778,5
OC(=O)Cc1cccc2c1cccc2,,1,0.17919560367695217,0.7208043963230478,0.9,441
CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,,0,0.5157894736842105,0.18421052631578946,0.7,2
Cc1c2ccccc2c(c2c1cccc2)[C@@H]1CO1,,1,0.0,0.5833333333333334,0.5833333333333334,2
O=NN(C[C@]1(O)OC[C@H]([C@H]([C@H]1O)O)O)CC(=O)O,,1,0.14874611380900712,0.24255823401707982,0.391304347826087,8
O=C1c2ccccc2C(=O)c2c1ccc(c2O)O,,1,0.0,0.8181818181818182,0.8181818181818182,8
CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@H]([C@@H]3[C@@]1(OC(=O)C)C3(C)C)C=C(C[C@@]1([C@H]2C=C(C1=O)C)O)CO,,0,0.16899607198319172,0.0749063670411985,0.24390243902439024,3
C1NCCS1,,,,,0.2,0
ClC([C@@H](c1ccccc1Cl)c1ccc(cc1)Cl)Cl,,0,0.5371773898172187,0.19009533745550852,0.7272727272727273,66
N#C[C@@H]1COCCN1[C@H]1C[C@@H](O[C@H]([C@H]1O)C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO,,1,0.07349549014421329,0.9265045098557867,1.0,21
Cc1nc2c(nc1C)cc(c1c2nc(n1C)N)C,,1,0.0,0.7647058823529411,0.7647058823529411,10
CCC[C@](COC(=O)N)(COC(=O)NC(C)C)C,,,,,0.25,1
Cc1cc2cc3ccccc3cc2c2c1cccc2,,1,0.10720191680612466,0.8927980831938753,1.0,54
OCCOCCO,,0,0.6666666666666666,0.3333333333333333,1.0,4
c1ccc2c(c1)cc1-c3cccc4c3c(-c1c2)ccc4,,1,0.0867462686567164,0.9132537313432835,1.0,75
Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,,1,0.0,0.9,0.9,10
OC[C@@H]1CO[C@H](O1)[C@@H](I)C,,1,0.1663360527161663,0.1973003109201974,0.36363636363636365,10
[O-][N+](=O)/C=C/c1ccc(o1)[N+](=O)[O-],,1,0.009994885221556683,0.49000511477844333,0.5,61
CNc1ccccc1N,,1,0.13891957336505475,0.4325089980635166,0.5714285714285714,121
OCc1ccc2c(c1)nc1c(c2C)ccc2c1cccc2,,1,0.17851070090477003,0.6339892990952299,0.8125,11
CN1CCN(CC1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)[nH]c1=O,,1,0.0,0.7407407407407407,0.7407407407407407,6
CC1C=Cc2c1c1c(cc2)ccc2c1cccc2,,1,0.0706440148066597,0.4293559851933403,0.5,312
S=C=Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],,1,0.2978723404255319,0.36879432624113473,0.6666666666666666,2
CS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,,1,0.06141797619840927,0.6528677380873049,0.7142857142857143,12
CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,,0,0.5161290322580645,0.0,0.5161290322580645,5
[O-][N+](=O)c1ccc2c(c1)csn2,,1,0.0,0.6,0.6,2
CC(OS(=O)(=O)c1ccc(cc1)C)C,,0,0.2692307692307692,0.2692307692307692,0.5384615384615384,2
O=c1nc[nH]c2c1cccc2,,1,0.37052351167880687,0.6294764883211931,1.0,107
O=C(c1ccc2c(c1)OCO2)[C@@H]1CO1,,0,0.3296960012049533,0.07030399879504667,0.4,19
[O-][N+](=O)c1ccc2c(c1)cn[nH]2,,1,0.0,0.7142857142857143,0.7142857142857143,2
Cc1ccc(c(c1)C)N=Nc1c(O)ccc2c1cccc2,,1,0.403448609822738,0.5965513901772621,1.0,22
FC(c1ccc(cc1)Cl)(F)F,,0,0.3948117411346983,0.15064280431984708,0.5454545454545454,123
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,,0,0.7283047970747533,0.02169520292524678,0.75,22
O=C/C(=C/c1ccccc1)/C,,0,0.5290564813768226,0.47094351862317735,1.0,22
O=CC1=CC2(O)CC(CC2C2(C1(C=O)C2)C)(C)C,,1,0.0,1.0,1.0,2
CSCCC(C(=O)O)NC(=O)COc1ccc(cc1Cl)Cl,,0,0.7619047619047619,0.0,0.7619047619047619,7
Cc1ccnc2c1cccc2,,0,0.5273356401384083,0.2226643598615917,0.75,4
COc1ccccc1N.Cl,,1,0.0,0.8888888888888888,0.8888888888888888,9
COC(=O)c1c2C=CC(Oc2c2c(c1O)cccc2)(C)C,,0,0.1939974997034774,0.09171678601080833,0.2857142857142857,13
NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)Cc1ccccc1,,0,1.0,0.0,1.0,15
[O-][N+](=O)c1ccc(c(c1)Cl)N,,1,0.0,0.7272727272727274,0.7272727272727273,6
Oc1cccc(c1)/C=N/c1snc2c1cccc2,,1,0.39137022734828536,0.5461297726517148,0.9375,5
OC(=O)CCN=N#N,,1,0.10668205157791495,0.25695431205844865,0.36363636363636365,19
Oc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)CCO3,,0,1.0,0.0,1.0,6
OCC(C(C(C(C(=O)O)O)O)O)O,,0,0.36301885667083944,0.17544268179069902,0.5384615384615384,33
CN(CCCNc1c2ccccc2nc2c1c(ccc2)[N+](=O)[O-])C,,1,0.0,0.8260869565217391,0.8260869565217391,11
C/C=C/C=C/C(=O)O.[K+],,0,0.6704213346322455,0.20457866536775451,0.875,7
OCC([N+](=O)[O-])(CO)Br,,0,0.17636508569151055,0.12363491430848943,0.3,5
Cc1ccc(cc1)NN=NCc1ccccc1,,1,0.23586331450107237,0.4308033521655943,0.6666666666666666,119
ClCCOC(=O)Cc1c(C(=O)O)c2c(n1C)cccc2,,1,0.21532709977358164,0.5346729002264183,0.75,9
OC(=O)C(Cn1cncc1)N,,0,0.21229948892696096,0.0654782888508168,0.2777777777777778,13
COc1ccc(cc1)CC1OC1,,1,0.0,1.0,1.0,8
Oc1ccc2c(c1/N=N/c1ccc3c(c1S(=O)(=O)O)cccc3)cccc2.[Na+],,0,0.5145060683538478,0.18549393164615202,0.7,14
BrC(C1=C(Br)C(=O)OC1)Br,,1,0.0,0.5,0.5,7
CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,,0,0.23529411764705882,0.0,0.23529411764705882,3
C[C@H]1OC=C2C(=C(C)C(=O)C(=C2O)C(=O)O)[C@@H]1C,,,,,0.17647058823529413,0
O[C@@H](c1ccccc1)C#N,,0,0.5974921593092091,0.03887147705442731,0.6363636363636364,14
ClCC(=O)OC(P(=O)(OC)OC)C(Cl)(Cl)Cl,,0,0.8517298187808897,0.14827018121911037,1.0,7
CC(=O)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2,,1,0.0479745832866296,0.47834120618705467,0.5263157894736842,7
C[C@H]1CCCC(=O)CCC/C=C\c2c(C(=O)O1)c(O)cc(c2)O,,0,0.5185185185185185,0.0,0.5185185185185185,2
COc1c(OC)ccc2c1c[n+]1CCc3c(-c1c2)cc1c(c3)OCO1,,1,0.1345933843579138,0.22254947278494333,0.35714285714285715,40
CC(=O)Nc1ccc(cc1)[C@H]1O[C@H]1C(=O)c1ccccc1,,0,0.6972626991692769,0.30273730083072314,1.0,9
OCCc1ccc(cc1)Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1[N+](=O)[O-])O,,1,0.13355078551074487,0.46644921448925514,0.6,102
[O-][N+](=O)CC,,1,0.1486838588989845,0.22631614110101547,0.375,16
N#CC(N=NC(C#N)(C)C)(C)C,,,,,0.14285714285714285,0
CCOC(=O)CNC(=O)[C@H](Br)C,,1,0.3478260869565218,0.6521739130434783,1.0,2
O=C(c1ccccc1)OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1,,0,0.6233405271801445,0.07665947281985554,0.7,68
COc1ccc2c(c1)ccc1c2cc(o1)[N+](=O)[O-],,1,0.06798962702899736,0.48201037297100274,0.55,142
CCCCCO,,0,0.9260780287474332,0.07392197125256673,1.0,8
CC(Cl)(Cl)C,,,,,0.14285714285714285,0
ClCc1ccc(cc1)OC,,1,0.22872219827183496,0.27127780172816507,0.5,122
NC(=O)c1cccnc1,,0,0.36762857255331305,0.09903809411335365,0.4666666666666667,31
CCSCCOP(=S)(OCC)OCC,,0,0.5711292688036873,0.09553739786297925,0.6666666666666666,7
CCOc1ccc(cc1)N,,1,0.2201834862385321,0.5798165137614679,0.8,3
OCc1cc2ncc(nc2c2c1n(C)c(n2)N)C,,1,0.0,0.7368421052631579,0.7368421052631579,8
CCNN=NCC,,,,,1.0,1
O=CC1(C)OC21CC1(C)C(C)C(OC(=O)C)C3C(C1=CC2=O)O3,,,,,0.19047619047619047,0
CC1=Cc2nc3c(c(c2C(C1O)O)C)ccc1c3cccc1,,1,0.06483719218484266,0.2533446259969755,0.3181818181818182,65
C=CCN1C2C1c1ccccc1-c1c2cccc1,,1,0.42857142857142855,0.5714285714285714,1.0,2
CCC(=O)O.[Na+],,0,0.7718176578374613,0.028182342162538822,0.8,24
c1ccc2c(n1)c1[nH]ccc1cc2,,1,0.3203079842517967,0.5368348728910604,0.8571428571428571,6
CCCCCCCCC(=O)OCC=C,,0,0.9285876440465918,0.07141235595340817,1.0,117
c1ccc2c(c1)ccc1c2nccc1,,1,0.05756424869749004,0.84243575130251,0.9,13
OCc1ccc(cc1)NS(=O)(=O)N(C)C,,0,0.3297992793249221,0.09877214924650646,0.42857142857142855,22
Oc1cc(O)c2c(c1)oc(=O)cc2C,,0,0.625,0.0,0.625,2
ONc1nc2c(n1C)cc(cn2)c1ccccc1,,1,0.09621329287893697,0.4301024965947472,0.5263157894736842,23
Clc1nnc(c(c1)O)c1ccccc1,,0,0.30591364987816877,0.12265777869325978,0.42857142857142855,13
CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,,0,0.8241775622100379,0.17582243778996204,1.0,4
Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)C1(O)C=COC1O2)CCC(O)(C)C,,1,0.0,0.7,0.7,5
Clc1ccc(cc1)C(=O)NC(C(=O)O)Cc1cc(O)nc2c1cccc2,,0,0.21089199269469905,0.1420491837758892,0.35294117647058826,34
CCc1cc(N)cc(c1Cc1c(C)cc(cc1CC)N)C,,1,0.12870918949810065,0.28795747716856607,0.4166666666666667,28
OC[C@H]1O[C@H](C[C@H]1O)n1ccc(=O)[nH]c1=O,,0,0.7220962695422097,0.2779037304577902,1.0,17
O1Cc2c(C1)cccc2,,0,0.461778580079582,0.20488808658708457,0.6666666666666666,68
O=C(C1OC1)Nc1ccccc1,,1,0.44658052629761485,0.5534194737023852,1.0,89
CCC(=O)c1c2cccc(c2c(c2c1cccc2O)O)O,,1,0.18139737655919844,0.3186026234408016,0.5,68
CCCCCCC(=O)OCC,,0,0.8941289701636188,0.10587102983638114,1.0,9
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-],,1,0.25414803058721686,0.7458519694127831,1.0,9
Clc1cc(ccc1/N=N/c1c2ccc(cc2cc(c1N)S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)Cl)/N=N/c1c2ccc(cc2cc(c1N)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+].[Na+].[Na+],,0,0.5165053194049455,0.43349468059505447,0.95,104
CC/C=C/C=C/C=C/C=C/C=O,,1,0.0,0.5555555555555556,0.5555555555555556,2
OC(=O)/C=C\C(=O)O.CCC(=O)N([C@@H]1CCC[C@H]1N(C)C)c1ccc(c(c1)Cl)Cl,,0,0.8571428571428571,0.0,0.8571428571428571,4
NC(=O)N/N=C/C(=O)O,,0,0.1111111111111111,0.1111111111111111,0.2222222222222222,2
OC1C(O)C(O)COC1(O)CNc1ccc(cc1)C,,1,0.12967239048462315,0.4703276095153769,0.6,25
c1ccc2c(c1)cc1c3c2cnc2c3c(cc1)ccc2,,1,0.10146099483555315,0.5908466974721392,0.6923076923076923,14
COc1cc(ccc1OC)c1nc(c([nH]1)c1ccccc1)c1ccccc1,,1,0.0,0.8571428571428571,0.8571428571428571,5
ClCCN([P@]1(=O)NCCCO1)CCCl,,1,0.0,0.7692307692307694,0.7692307692307693,5
[O-][N+](=O)c1c2C=CCCc2c2c3c1ccc1c3c(cc2)ccc1,,1,0.20526315789473687,0.4447368421052632,0.65,3
CCOC(=O)[C@@H](C(=O)C)Cl,,0,0.35213127476039174,0.10940718677806985,0.46153846153846156,25
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1O)[N+](=O)[O-])O,,1,0.23169508525576732,0.5460826925220106,0.7777777777777778,3
ONc1ccc(cc1)N=Nc1ccccc1,,1,0.0,1.0,1.0,2
COc1cc2O[C@@H]3[C@H](c2c2c1c1CC[C@@H](c1c(=O)o2)O)C=CO3,,1,0.0,0.8,0.8,6
CN(C(=O)Nc1ccc(cc1)Cl)C,,0,0.6798383711167086,0.1534949622166247,0.8333333333333334,6
[O-][N+](=O)c1c(O)ccc2c1cccc2,,0,0.3828644954283469,0.3094431968793454,0.6923076923076923,9
CN1C=CN(C1/C=N/O)CCOCC#C,,0,0.4444444444444444,0.0,0.4444444444444444,7
Oc1nc2c(C)cccc2nc1O,,1,0.14808254971026757,0.2269174502897324,0.375,65
COc1ccc(c2c1oc1c3c(OC4C3CCO4)cc(c1c2=O)OC)O,,0,0.8188093346949582,0.1811906653050418,1.0,8
[O-][N+](=O)c1cc([N+](=O)[O-])c2c(c1O)cc(cc2)S(=O)(=O)O,,1,0.11530759764624426,0.3057450339327031,0.42105263157894735,222
O=c1[nH]cc(cc1O)C(F)(F)F,,0,0.34276283479437564,0.11877562674408595,0.46153846153846156,6
[O-][N+](=O)c1cccc(c1)C(F)(F)F,,0,0.3968586177383117,0.2185259976463036,0.6153846153846154,11
Clc1ccc2c(c1)c1ccccc1o2,,0,0.5748898678414097,0.24329195034040854,0.8181818181818182,4
OS(=O)(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1,,1,0.1830146455095547,0.38841392591901663,0.5714285714285714,287
[O-][N+](=O)c1cnc(s1)NC(=O)NCCCl,,1,0.08864642662800507,0.6172359263131715,0.7058823529411765,8
COc1cc(ccc1N)c1ccc(c(c1)OC)N,,1,0.0,0.9,0.9,4
CC(=O)Nc1cccc(c1)C,,1,0.29034558661677307,0.5278362315650452,0.8181818181818182,8
Clc1ccc2c(c1)cccc2,,1,0.24975222993062438,0.6252477700693756,0.875,3
BrCc1cccc(c1)[N+](=O)[O-],,1,0.4011709862498764,0.4170108319319419,0.8181818181818182,10
CCN(CC(C1=CC(=O)/C(=N#N)/C=C1)O)N=O,,1,0.0,0.5652173913043478,0.5652173913043478,8
Cc1ccc(cc1)/C(=C\CN1CCCC1)/c1ccccn1,,0,0.16733297739112493,0.0826670226088751,0.25,18
CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)Cl,,1,0.0,0.5882352941176471,0.5882352941176471,3
O1C[C@@H]1COc1ccc(cc1)Cc1ccccc1,,1,0.0,1.0,1.0,12
Clc1cccc(c1NC1=NCCN1)Cl,,0,0.18550502708770558,0.1002092586265801,0.2857142857142857,6
[O-][N+](=O)c1ccc(c(c1)S(=O)(=O)O)C,,0,0.5625,0.0,0.5625,2
CCCN(CCCC(=O)O)N=O,,1,0.0,0.75,0.75,3
ClCC1C(CCl)C2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl,,0,1.0,0.0,1.0,6
CC[C@@H](NCCN[C@@H](CO)CC)CO,,0,0.8750000000000001,0.0,0.875,3
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
Clc1cccc(c1)[N+](=O)[O-],,1,0.10577479386785886,0.6942252061321412,0.8,14
OC1CCC2(C(=CCC3C2CCC2(C3CC3C2C(C)C2N3CC(CC2)C)C)C1)C,,0,1.0,0.0,1.0,5
O=C1C=CC(=[N+]=[N-])C=C1,,0,0.30929772139832445,0.11927370717310408,0.42857142857142855,8
NCCCCC(C(=O)O)N,,0,0.5384615384615384,0.0,0.5384615384615384,2
CCN1CCNC(=O)C1=O,,,,,0.21052631578947367,1
CCCOC(=O)c1cc(O)c(c(c1)O)O,,0,0.5269356722412097,0.04449289918736169,0.5714285714285714,32
O=C1c2ccccc2-c2c3c1ccc1c3c(cc2)c2c3c1ccc1c3c(-c3c(C1=O)cccc3)cc2,,0,0.48273495697896457,0.4263559521119446,0.9090909090909091,14
CNC(=S)N(C)C,,,,,0.42857142857142855,1
BrCCC(CCBr)(CO)CO,,1,0.12532034853921065,0.24967965146078935,0.375,14
COCCCN,,0,0.2234296063292346,0.08426270136307311,0.3076923076923077,7
O=C(c1cccc(c1)C(=O)OC[C@@H]1OC1)OC[C@@H]1OC1,,0,0.35842562669028194,0.20407437330971803,0.5625,85
n1ccncc1,,0,0.2857142857142857,0.0,0.2857142857142857,5
Cc1ccc2c(c1)ccc1c2cccc1,,1,0.10103412616339194,0.8989658738366081,1.0,31
CN(/C=N/c1ccc(cc1C)Cl)C,,0,0.23187473729447647,0.053839548419809195,0.2857142857142857,16
Cc1c(N)cccc1N=[N+](c1cccc(c1C)N)[O-],,0,0.6666666666666666,0.0,0.6666666666666666,2
Cc1cc(C)c(cc1N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O)S(=O)(=O)O,,0,0.95,0.0,0.95,3
COc1cc(O)c2c(c1)c1c(C)cc(cc1oc2=O)O,,1,0.41612475014894107,0.42598051300895357,0.8421052631578947,49
CCc1noc(c1)NC(=O)c1c(OC)cccc1OC,,0,0.35168492209153274,0.26736269695608633,0.6190476190476191,9
Cc1cc(ccc1/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O,,1,0.1941089474981513,0.8058910525018486,1.0,4
Nc1cccc2c1cccc2N,,1,0.10769644986345629,0.8923035501365437,1.0,15
O=C1C=C2c3c(C1=O)cccc3-c1c2cc2ccccc2c1,,1,0.15712382855898493,0.4218235398620678,0.5789473684210527,76
CCOC(=O)C(C(=O)C)Cl,,0,0.35213127476039174,0.10940718677806985,0.46153846153846156,25
N#C/C(=N\OC(=O)OC(C)(C)C)/c1ccccc1,,,,,0.26666666666666666,1
ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,,0,0.2308492735009077,0.07349855258604883,0.30434782608695654,7
OC(=O)CCC(=O)O,,0,0.75,0.0,0.75,2
CNC(=O)N(c1ccccc1)c1ccccc1,,0,0.3840153670931047,0.11598463290689534,0.5,15
C=CCc1cc(OC)c2c(c1)OCO2,,0,0.6153846153846154,0.0,0.6153846153846154,2
CCCSP(=O)(SCCC)OCC,,,,,0.46153846153846156,1
ON1CN(Cl)CN(C1)Cl.[K+],,,,,0.8571428571428571,1
OC(=O)c1ccccc1.[Na+],,0,0.8333333333333335,0.0,0.8333333333333334,4
CC(=O)C(=O)C,,0,0.26304654442877295,0.23695345557122707,0.5,10
[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1,,1,0.06159381019771402,0.7659923966988377,0.8275862068965517,11
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
OC1C=Cc2c(C1O)ccc1c2cccc1,,1,0.10111510084748569,0.8988848991525142,1.0,38
ClSC(Cl)(Cl)Cl,,,,,0.08333333333333333,0
c1ccc2c(c1)cc(cc2)Nc1ccc(cc1)Nc1ccc2c(c1)cccc2,,1,0.4673062357990406,0.5326937642009594,1.0,10
COc1cc(CNC(=O)C(Br)C)ccc1OC,,1,0.0,1.0,1.0,7
Nc1ccc2c(c1)c1c(C)c3cnccc3c(c1[nH]2)C,,1,0.3111111111111111,0.38888888888888884,0.7,2
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCCCCC,,1,0.0,0.9444444444444444,0.9444444444444444,11
Nc1ccc(cc1)Oc1ccc(c(c1)N)N,,1,0.0,0.7500000000000001,0.75,4
COc1ccc(cc1)CC[C@@H]1OC1,,1,0.0,1.0,1.0,4
O[C@@H](C1/C(=C/c2ccc(cc2)Cl)/[C@@H](CC1(C)C)O)Cn1cncn1,,0,0.48148148148148145,0.0,0.48148148148148145,25
[O-][N+](=O)c1cc2CCc3c4c2c(c1)ccc4ccc3,,1,0.0,0.8461538461538461,0.8461538461538461,16
N#CCCC#N,,0,0.348339483394834,0.05166051660516605,0.4,6
Cc1c[nH]c(=S)[nH]c1=O,,,,,0.19047619047619047,0
Oc1[nH]cnc2-c1cnn2,,0,0.25,0.0,0.25,4
O=c1oc2cc(ccc2cc1c1ccccc1)n1nc2c(n1)c1ccccc1cc2,,1,0.09344436664893398,0.33512706192249464,0.42857142857142855,62
C[C@H]1C[C@@H](C)C(=O)[C@H](C1)[C@H](CC1CC(=O)NC(=O)C1)O,,0,0.21052631578947367,0.0,0.21052631578947367,2
c1ccc2c(c1)c(CCC1CO1)ccc2,,1,0.0,1.0,1.0,6
COC12OOC2(C)Oc2c1cccc2,,1,0.11523147672009756,0.2736574121687913,0.3888888888888889,11
OC(=O)COc1ccc(cc1Cl)Cl.CNC,,0,0.8461538461538461,0.0,0.8461538461538461,7
Cc1cnccn1,,0,0.3589743589743589,0.30769230769230765,0.6666666666666666,2
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@@H]4[C@@H]3[C@H](C)[C@@H]3N4C[C@H](CC3)C)C)C2)C)[C@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O,,0,1.0,0.0,1.0,10
OCCc1sc[n+](c1C)Cc1cnc(nc1N)C,,,,,0.2413793103448276,1
CNC(=O)Oc1ccccc1OC(C)C,,0,0.27151238591916554,0.2669491525423729,0.5384615384615384,2
CC(=O)c1ccc([nH]1)[N+](=O)[O-],,1,0.09547354880205822,0.261669308340799,0.35714285714285715,8
OC1C2OC2c2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2,,1,0.16024221716643175,0.8397577828335681,1.0,30
[O-][N+](=O)c1ccc(c(c1)N)C,,1,0.08671543180745635,0.6632845681925437,0.75,16
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
Cc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2,,0,0.75,0.0,0.75,7
ClCc1ccc2-c3c4c(-c2c1)cccc4ccc3,,1,0.10405589217262275,0.7959441078273772,0.9,17
CN(c1ccncc1)C,,1,0.16403343774974882,0.2645379908216798,0.42857142857142855,30
OC1CC2C(C1(C)CC2)(C)C,,0,0.8102176675118559,0.18978233248814402,1.0,42
ClCCN(P1(=O)OCCC(=O)N1)CCCl,,,,,0.2,0
OCCNc1ccc(cc1)N=Nc1ccc(cc1)N(CCO)CCO,,1,0.3221476510067114,0.4278523489932886,0.75,4
ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2cccc1)CC,,1,0.0,0.9523809523809523,0.9523809523809523,12
CN1[C@@H](CSCC(F)(F)F)Nc2c(S1(=O)=O)cc(c(c2)Cl)S(=O)(=O)N,,0,0.4166666666666667,0.0,0.4166666666666667,5
Nc1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O,,0,0.6923076923076923,0.0,0.6923076923076923,3
Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C,,0,0.8,0.0,0.8,3
c1ccc2-c3cc4ccccc4cc3C3C(c2c1)O3,,1,0.0,1.0,1.0,29
c1ccc2-c3c(Cc2c1)ccc1c3c2ccccc2cc1,,1,0.077502691065662,0.740679127116156,0.8181818181818182,20
Clc1ccccc1CC(C1(Cl)CC1)(Cn1nccc1S(=O)(=O)O)O,,0,0.48148148148148145,0.0,0.48148148148148145,7
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
O=NN(C1OCC(C(C1O)O)O)c1ccc(cc1)C(=O)O,,1,0.20195838433292534,0.4296205630354957,0.631578947368421,3
COc1ccc(cc1)N,,1,0.15519522179262263,0.7198047782073774,0.875,10
OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O,,0,0.48113374667847664,0.3188662533215235,0.8,5
N#CCc1ccc(cc1)Cl,,0,0.3982188774425371,0.15733667811301852,0.5555555555555556,86
CNc1ccc2c(c1N)nc(cn2)C,,1,0.0,0.5555555555555556,0.5555555555555556,2
CCN(c1ccc2c(c1)oc1-c(c2c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)ccc(=[N+](CC)CC)c1)CC,,1,0.3492193919474116,0.6123190695910499,0.9615384615384616,2
CC1CCC(C(C1)OC(=O)c1ccccc1N)C(C)C,,0,0.7938408146999619,0.20615918530003816,1.0,45
CN(c1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)N(C)C)C,,1,0.0,0.6153846153846154,0.6153846153846154,2
[O-][N+](=O)c1cnc2c(c1)nc1n2cccc1,,1,0.06351363379037818,0.6031530328762883,0.6666666666666666,25
Cl/C=C(\SCc1ccccc1)/Cl,,1,0.13140643623361145,0.26859356376638865,0.4,9
OC(=O)C(Oc1ccc(cc1)[C@H]1CCCc2c1cccc2)(C)C,,0,0.2825081767978736,0.1674918232021264,0.45,18
O=c1n(Cl)c(=O)n(c(=O)n1Cl)Cl,,0,0.6666666666666666,0.0,0.6666666666666666,2
Cc1ccc(cc1)CC[C@@H]1OC1,,1,0.0,0.7,0.7,7
OCC(=O)[C@@]1(O)[C@H](C)CC2[C@]1(C)C[C@H](O)[C@]1(C2CCC2=CC(=O)C=C[C@]12C)F,,0,0.4596931618842866,0.08316398097285621,0.5428571428571428,7
[O-][N+](=O)c1cccc(c1N)N,,1,0.1726296123306866,0.7162592765582023,0.8888888888888888,14
[O-][N+](=O)c1c(nc2n1ccs2)c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.6842105263157895,0.6842105263157895,3
N/N=c/1\sc2c(n1C)cccc2.Cl,,1,0.4282756593314296,0.48839100733523716,0.9166666666666666,10
CCCCCCCCSCN1C=CN(C1)C,,0,0.2275583748535451,0.05815591086074061,0.2857142857142857,10
O=c1c2ccccc2[nH]c2c1cccc2,,1,0.12170171724024326,0.37829828275975674,0.5,250
BrCc1ccccc1CBr,,1,0.30769230769230765,0.3589743589743589,0.6666666666666666,2
BrCC(=O)c1cccc(c1)OC,,1,0.28368114393253857,0.2996521894007948,0.5833333333333334,100
CCCCN,,0,0.6818181818181818,0.15151515151515152,0.8333333333333334,4
CN(CCNC(=O)c1cccc2c1cc1ccccc1n2)C,,1,0.10411661060387634,0.6853570736066499,0.7894736842105263,7
CCCCSCC[C@@H](C(=O)O)N,,0,1.0,0.0,1.0,2
BrCC(Br)(Br)Br,,,,,0.2,0
O=NN(C)C,,1,0.030112972990219505,0.398458455581209,0.42857142857142855,54
O=Nc1ccc2-c3c(Cc2c1)cccc3,,0,0.5454545454545454,0.0,0.5454545454545454,2
O[C@@H]1[C@@H](O)[C@H]2O[C@]32c2c1cccc2-c1c3ccc2c1cccc2,,1,0.0,0.7894736842105262,0.7894736842105263,5
CCN(CCC[C@H](Nc1ccnc2c1ccc(c2)Cl)C)CC,,1,0.0,0.8695652173913043,0.8695652173913043,2
O=C(c1ccc(cc1)N)OCCCOC(=O)c1ccc(cc1)N,,0,0.42459584487381385,0.26771184743387844,0.6923076923076923,115
COc1cccc(c1)[N+](=O)[O-],,1,0.14916293419262516,0.6690188839891931,0.8181818181818182,16
O/N=C/1\C=C/C(=N/O)/C=C1,,,,,0.16666666666666666,0
CCN(c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N(CC)CC)CC,,1,0.2866242038216561,0.713375796178344,1.0,3
Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)[C@]1(O)C=CO[C@@H]1O2)CCC(O)(C)C,,1,0.0,0.7,0.7,5
C[N+]1=CC=C(CC1)c1ccccc1,,1,0.1775147928994083,0.591715976331361,0.7692307692307693,2
O=C(c1ccccc1)Nc1ccc2-c3c(Cc2c1)cccc3,,1,0.0,0.6111111111111112,0.6111111111111112,2
N#CC(/N=N/C(C#N)(C)C)(C)C,,,,,0.14285714285714285,0
COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,,0,0.7407407407407408,0.0,0.7407407407407407,2
Cc1cc(C)c2c(c1)ccc1c2cccc1,,1,0.09104689336521704,0.7271349248166012,0.8181818181818182,26
n1sc2c(c1)cc(cc2)OC[C@H]1CO1,,1,0.0,0.5789473684210527,0.5789473684210527,4
COC1=C(OC)C(=O)C(=C(C1=O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)\C)C,,0,0.35025612085431496,0.024743879145685013,0.375,13
CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,,0,0.72,0.0,0.72,3
CCC(c1cc(N2Nc3c(N2)cccc3)c(c(c1)C(CC)(C)C)O)(C)C,,0,0.3913043478260869,0.0,0.391304347826087,2
Nc1nc2c(s1)ccc1c2cccn1,,1,0.11881076856559322,0.3186892314344067,0.4375,80
N#Cc1ccccc1,,0,0.8333333333333334,0.0,0.8333333333333334,3
FC(COc1nc(N)nc(n1)N)(F)F,,0,0.75,0.0,0.75,3
O=NN(C(=O)N)C[Si](C)(C)C,,1,0.046062792489055246,0.4084826620563993,0.45454545454545453,11
COc1ccccc1CC1CO1,,1,0.0,1.0,1.0,4
OC(=O)Cn1c(C)ncc1[N+](=O)[O-],,1,0.15515663184230546,0.4162719395862659,0.5714285714285714,8
C/C/1=C/CCC(=C)[C@H]2[C@@H](CC1)C(C2)(C)C,,0,1.0,0.0,1.0,20
CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,,1,0.18704456426730431,0.2835436710268133,0.47058823529411764,60
OCC1OC(C(C1O)O)n1c(O)nc2c1nc(N)nc2O,,0,0.7727272727272727,0.0,0.7727272727272727,2
CC(=O)N(C)C,,0,0.14778325123152708,0.13793103448275862,0.2857142857142857,4
O[C@@H]1C[C@@]23[C@](C1)(O3)C=CC=C2,,,,,0.2222222222222222,1
CC(Nc1nc(NC(C)C)nc(n1)Cl)C,,0,0.8,0.0,0.8,2
Clc1cccc(c1)C(F)(F)F,,0,0.5555555555555556,0.0,0.5555555555555556,2
CC/C=C/C=C/C=C/C=C/OCC(CO)O,,1,0.0,1.0,1.0,10
CNNCc1ccc(cc1)C(=O)NC(C)C,,0,0.9285714285714286,0.0,0.9285714285714286,5
CCCCOC(=O)[C@H](Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,,0,0.5,0.0,0.5,19
CCC(COC(=O)c1ccccc1C(=O)O)CCC(=O)C,,0,0.65,0.0,0.65,3
ClCCc1cn([C@H]2C[C@@H]([C@H](O2)CO)O)c(=O)[nH]c1=O,,0,0.6915053314584304,0.30849466854156965,1.0,18
On1nnc2c1cccc2,,0,0.6570048309178744,0.2318840579710145,0.8888888888888888,6
C=CCOc1ccccc1OC[C@@H](CNC(C)C)O,,0,1.0,0.0,1.0,6
CCOC(=O)[C@@H](N[C@H](C(=O)N(C1Cc2c(C1)cccc2)CC(=O)O)C)CCc1ccccc1.Cl,,0,0.5151515151515151,0.0,0.5151515151515151,2
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,,1,0.3830474194304697,0.6169525805695304,1.0,8
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\CCC=C(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C,,0,0.34327675087475856,0.08529467769667001,0.42857142857142855,17
[O-][N+](=O)c1ccc2-c3c4c(-c2c1)nc1ccccc1c4c1c(n3)cccc1,,1,0.0,0.8,0.8,15
COC(=O)C(N(c1c(C)cccc1C)C(=O)CC(=O)O)C,,0,1.0,0.0,1.0,6
ONc1cccc(c1C)C,,1,0.0,0.7,0.7,2
[O-][N+](=O)c1cccc2c1ccc1c2cccc1,,1,0.03641145734643182,0.8726794517444774,0.9090909090909091,105
OC1=CC(=O)C1=O,,0,0.8,0.0,0.8,4
Cl/C=C/CSCC(C(=O)O)N,,1,0.20337308507513405,0.2132935815915326,0.4166666666666667,31
CCCCCCCC(=O)CCc1ccc(c(c1)OC)O,,0,0.3393470786929369,0.2439862546403964,0.5833333333333334,66
c1ccc2-c3c4c(-c2c1)nc1ccccc1c4c1c(n3)cccc1,,1,0.13245946878233875,0.4829251466022767,0.6153846153846154,5
COC(=O)C1=C(C)NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OCC(=O)C)C,,0,0.7727272727272727,0.0,0.7727272727272727,3
O=S1OC[C@H]2[C@H](CO1)[C@@]1(C([C@@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,,0,1.0,0.0,1.0,6
OC1C=Cc2c(C1O)ccc1c2c(C)cc2c1CCC2,,1,0.0,0.75,0.75,3
COc1nc(NC(=O)N)nc(c1)OC,,0,0.7938016745149855,0.03953165881834795,0.8333333333333334,22
[O-][N+](=O)c1nc[nH]c1c1ccccc1,,1,0.2580645161290323,0.7419354838709677,1.0,3
O=C=S,,,,,0.0,0
OC1C2OC2c2c(C1O)ccc1c2cccc1,,1,0.16065139350835705,0.7726819398249762,0.9333333333333333,37
COc1nsc2c1ccc(c2)OC[C@H]1CO1,,1,0.0,1.0,1.0,6
CCCC[C@H](C=O)CC,,0,0.46141457988758255,0.03858542011241748,0.5,113
O=Nc1c(CC)cccc1CC,,1,0.1947671852068397,0.2496772592376047,0.4444444444444444,34
O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1c2cc2cccc3c2c1C=C3,,1,0.10764450965256347,0.8923554903474364,1.0,16
Cc1ccc(c(c1)O)O,,0,0.625,0.0,0.625,4
Clc1ccc(cc1)S(=O)C,,0,0.7313869609530522,0.26861303904694783,1.0,64
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c([n+]1[O-])cccc2,,1,0.054023963070493224,0.9459760369295068,1.0,34
[O-][N+](=O)c1ccc2c(c1)ccc1c2ccc2c1cccc2,,1,0.04152561683768132,0.9584743831623187,1.0,85
Fc1cccc2c1ccc1c2cccn1,,1,0.0,0.7857142857142856,0.7857142857142857,8
O=C1CC=C(O1)C,,,,,0.2727272727272727,1
CC(=O)Nc1nc2c(s1)CCC1C2=CCCN1CC=C,,,,,0.34615384615384615,1
O[C@H]1C=Cc2c([C@@H]1O)ccc1c2c(cc2c1CCC2=O)C(F)(F)F,,1,0.0899741860122051,0.6183591473211283,0.7083333333333334,79
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)O)O,,1,0.1154572659549632,0.6845427340450368,0.8,6
COC(=O)[C@@]12O[C@@]2(C)[C@@](NC1=O)(C)O,,1,0.0,0.7058823529411765,0.7058823529411765,2
Cn1c(N)nc2c1ccc1c2nc(c(n1)c1ccccc1)c1ccccc1,,1,0.0,0.6470588235294118,0.6470588235294118,7
Cc1cnc2c(n1)c(C)c1c(c2)nc(n1C)N,,1,0.0,0.7222222222222222,0.7222222222222222,9
O=CCCN(C(=O)OCC)N=O,,1,0.0,0.5714285714285714,0.5714285714285714,2
ON(c1ccccc1)C(=O)C,,1,0.23643923569293462,0.5635607643070655,0.8,13
COC(=O)c1cc(ccc1N)c1ccc(c(c1)C(=O)OC)N,,0,0.3296703296703297,0.28571428571428575,0.6153846153846154,2
Cc1cc2cccc3-c4c(-c(c1)c23)cc1ccccc1c4,,1,0.09631240538869446,0.9036875946113055,1.0,55
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1,,1,0.1420634422640057,0.5502442500436867,0.6923076923076923,14
O=C(c1ccc(cc1)c1ccccc1)/C=C/c1ccccc1,,0,0.8116952349708849,0.18830476502911506,1.0,14
OS(=O)(=O)c1ccc2c(c1)ccc(c2)Oc1ccc2c(c1)ccc(c2)S(=O)(=O)O,,0,0.6,0.0,0.6,3
[O-][N+](=O)C1CCCC1,,0,0.3177922314752903,0.18220776852470977,0.5,15
Clc1nncc2c1ccnc2,,0,0.6923076923076923,0.0,0.6923076923076923,2
CC(=O)N(c1ccc2c3c1ccc1c3c(cc2)ccc1)O,,1,0.0,0.6923076923076923,0.6923076923076923,3
ClC1=C(Cl)C(C(=C1Cl)Cl)(Cl)Cl,,,,,0.3333333333333333,1
CC(=O)Nc1ccc2-c3c(Cc2c1OC(=O)C)cccc3,,0,0.3920394939833385,0.3222462203023758,0.7142857142857143,6
O=C1C=CC(=O)O1,,1,0.13333333333333333,0.19999999999999998,0.3333333333333333,2
CCCCN(C[C@@H](CCO)O)N=O,,1,0.0,0.7142857142857143,0.7142857142857143,7
CCCON(C(=O)c1ccccc1)OC(=O)C,,1,0.0,0.8125,0.8125,11
CN(CCN(c1ccccn1)Cc1ccccc1)C,,0,0.823529411764706,0.0,0.8235294117647058,8
CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1,,0,0.1758374156273956,0.0968898570998771,0.2727272727272727,17
C1CC23C(C1)(O3)C=CC=C2,,,,,0.16666666666666666,0
BrCC(=O)NCc1ccccc1,,1,0.22065620728601226,0.2793437927139877,0.5,36
O=NN(C(=O)Oc1ccc(c(c1C)C)C)C,,1,0.2054352650538985,0.2945647349461015,0.5,12
OC1C2OC2c2c(C1O)ccc1c2cc2ccc3c(c2n1)cccc3,,1,0.08774390597203555,0.7758924576643281,0.8636363636363636,18
CN(c1ccc(cc1)/N=N/c1cccnc1)C,,0,0.4360511291798888,0.23061553748677785,0.6666666666666666,8
Oc1ccc2c(c1/N=N/c1ccc(c3c1cccc3)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,,0,0.8429029262341353,0.15709707376586488,1.0,15
CCN1CCOCC1,,0,0.38096876290078435,0.11903123709921563,0.5,10
CC(ON(C(=O)c1ccccc1)OC(=O)C)C,,1,0.0,0.6250000000000001,0.625,6
Oc1ccc(cc1)c1ccc(cc1)O,,1,0.19488772772207316,0.6384456056112601,0.8333333333333334,9
O=C/C=C/C=C/C=O,,1,0.0,0.7500000000000001,0.75,3
OC(=O)C(Cc1cc(c(cc1Cl)F)n1ncn(c1=O)C(F)F)Cl,,0,0.72,0.0,0.72,8
ONc1ccc(cc1)[N+](=O)[O-],,1,0.09221991640551817,0.46333563915003734,0.5555555555555556,549
OC1C(O)C2OC2c2c1ccc1c2c2ccccc2c2c1cccc2,,1,0.18079136891592024,0.7525419644174131,0.9333333333333333,34
CCC(C(N(C(=O)C(C(C)C)NC(=O)C(N(C)C)C(C)C)C)C(CC(=O)N1CCCC1C(C(C(=O)NC(c1nccs1)Cc1ccccc1)C)OC)OC)C,,,,,1.0,1
OCc1c(CO)cnc(c1O)C.Cl,,,,,0.9090909090909091,1
C=CCn1cc2c3c1cccc3[C@H]1[C@@H](C2)N(C)CC(=C1)CO,,1,0.0,0.5357142857142857,0.5357142857142857,2
O=NSCC(C(=O)N(C(=O)CCC(C(=O)O)N)CC(=O)O)N,,1,0.17370583378745028,0.284627499545883,0.4583333333333333,26
CCC#N,,0,0.28878281622911695,0.04455051710421639,0.3333333333333333,6
[O-][N+](=O)c1ccc(cc1)c1ccccc1,,1,0.06674071544024505,0.8221481734486439,0.8888888888888888,95
CCCCN(N=O)CCCC,,1,0.0,0.875,0.875,22
Clc1ccc(cc1)Cn1c(/C=N/OCc2cccc(c2)[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-],,1,0.19183028661701648,0.5489104541237242,0.7407407407407407,3
ClCCN(c1ccc(cc1)CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C)CCCl,,0,0.6470588235294118,0.0,0.6470588235294118,3
CC(NC(=O)NS(=O)(=O)c1cnccc1Nc1cccc(c1)C)C,,0,0.19840099159533767,0.07746107737017958,0.27586206896551724,10
OC(=O)c1c(Cl)ccc2c1nc(O)c(c2)C,,0,0.5471967786208559,0.06391433249025526,0.6111111111111112,16
CCC/C=C/C(=O)OC1C(C)(C)CC2C1(O)C=C(C=O)C13C2(C1)C(=O)OC3O,,1,0.0,1.0,1.0,2
CCCCCCN(C(=O)N)N=O,,1,0.0,0.9090909090909091,0.9090909090909091,2
CC(CC1NC(=O)CNC1=O)C,,0,1.0,0.0,1.0,13
Fc1ccc(cc1)Cn1c(nc2c1cccc2)N1CCC(CC1)N(c1nccc(=O)[nH]1)C,,0,0.7241379310344828,0.0,0.7241379310344828,2
BrCCSCC(C(=O)OC)NC(=O)C,,1,0.19839679358717438,0.8016032064128257,1.0,4
COc1cc(F)ccc1[N+](=O)[O-],,1,0.0,0.5714285714285714,0.5714285714285714,2
ONc1cccc2c1cccc2,,1,0.2647058823529412,0.7352941176470588,1.0,3
c1ccc2-c3cc4ccc5c(c4cc3C3C(c2c1)N3)cccc5,,1,0.0,1.0,1.0,26
C=CN=Nc1ccccc1,,1,0.038989535276246205,0.33601046472375384,0.375,17
COC(=O)C1=C(C(OC1=O)C)c1ccccc1,,1,0.11054879827074506,0.2423923781998432,0.35294117647058826,5
ClC(=O)c1ccc(cc1)C(=O)Cl,,1,0.25,0.5833333333333334,0.8333333333333334,3
NNc1nnc(c2c1c1ccccc1[nH]2)n1nc(cc1C)C.Cl,,1,0.13520281158082453,0.8171781408001277,0.9523809523809523,60
BrCc1ccc2c3c1-c1ccccc1-c3ccc2,,1,0.09497378970089423,0.9050262102991058,1.0,9
CCS(=O)(=O)CCn1c(C)ncc1[N+](=O)[O-],,1,0.1445853374791877,0.3554146625208123,0.5,7
O=CN(/C(=C(\SC(=O)c1ccccc1)/CCOC(=O)c1ccccc1)/C)Cc1cnc(nc1N)C,,0,0.45749453260808615,0.16015252621544326,0.6176470588235294,2
OC[C@@H]1O[C@@H](O[C@H]([C@@H](C(=O)N[C@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCN(CCC(N(c2ccc(c(c2)OCc2ccccc2)OCc2ccccc2)C)N(c2ccc(c(c2)OCc2ccccc2)OCc2ccccc2)C)C)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O,,1,0.10095579334544591,0.6902529978633453,0.7912087912087912,8
NC[C@]1(C)C[C@H](N)CC(C1)(C)C,,,,,1.0,1
O=C1c2c(N)ccc(c2C(=O)c2c1c(N)ccc2N)N,,1,0.0,0.6666666666666666,0.6666666666666666,4
C[C@@H]1CC[C@H](CC1)C(C)C,,0,0.43292162587019983,0.16707837412980012,0.6,9
O=C([C@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCO/N=C(\C)/C,,0,0.7142857142857143,0.0,0.7142857142857143,2
c1ccc2c(c1)c1ccc3c(c1cc2)ccc1c3cccc1,,1,0.20636094674556213,0.7936390532544378,1.0,30
Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1C(=O)C)O,,1,0.1707609527628163,0.39173904723718367,0.5625,57
O=C(Nc1ccc(cc1)[N+](=O)[O-])CC[C@@H](C(=O)O)N,,1,0.19523638749309502,0.804763612506905,1.0,282
FC(C(C(C(I)(F)F)(F)F)(F)F)(F)F,,0,0.2857142857142857,0.0,0.2857142857142857,2
C[C@H](CCC(=O)c1cocc1)O,,,,,0.2,0
CC(=O)c1ccc(cc1)[N+](=O)[O-],,1,0.35398230088495575,0.47935103244837757,0.8333333333333334,2
COC(=O)c1ccc(cc1)C=O,,0,0.6666666666666666,0.0,0.6666666666666666,2
O=CC[C@H]1C[C@@H](C)[C@H](O)/C=C/C=C/C[C@H](OC(=O)C[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@@H]([C@H]1O)N(C)C)O[C@@H]1O[C@H](C)[C@H]([C@](C1)(C)OC(=O)CC)OC(=O)CCC)OC)O)C,,0,1.0,0.0,1.0,8
OC(=O)C([C@@](C([C@](C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F,,0,1.0,0.0,1.0,3
Clc1ccc(c(n1)C(=O)O)Cl,,0,0.4569702653500304,0.04302973464996966,0.5,8
CC(=O)OCc1c2ccccc2c(c2c1ccc1c2cccc1)C,,1,0.0,1.0,1.0,10
C[C@@H]1O[C@@H](C)CN(C1)N=O,,1,0.0,1.0,1.0,2
[O-][N+](=O)c1ccccc1N,,1,0.20001619769284115,0.5777615800849367,0.7777777777777778,18
CN(c1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-])C,,1,0.0,0.7272727272727274,0.7272727272727273,11
CN1C(=O)CN=C(c2c1ccc(c2)[N+](=O)[O-])c1ccccc1F,,1,0.09755530928612334,0.44090622917541505,0.5384615384615384,141
[O-][N+](=O)c1cncn1C,,1,0.1411168195765329,0.3204216419619287,0.46153846153846156,15
Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,,0,0.6,0.0,0.6,2
ON1c2ccccc2/C(=N\c2ccccc2)/C1(c1ccccc1)c1ccccc1,,0,0.5263157894736842,0.0,0.5263157894736842,4
Fc1ccc2c(c1F)nccc2,,1,0.0,0.6666666666666666,0.6666666666666666,3
C=CS(=O)(=O)C,,,,,0.0,0
CON(C(=O)Nc1ccc(cc1)Br)C,,1,0.2737642585551331,0.28873574144486697,0.5625,2
O=NN(C(=N)N[N+](=O)[O-])C,,1,0.0,0.6153846153846154,0.6153846153846154,4
COc1cc2C(=O)CCc2c2c1c1ccccc1cc2,,1,0.27730796821055387,0.47269203178944613,0.75,9
Clc1c(Cl)cccc1Cl,,0,0.635044736385255,0.16495526361474508,0.8,100
CC(=O)Nc1nc2c(n1C)ccc1c2cccn1,,1,0.1597233689159174,0.5545623453697969,0.7142857142857143,74
COc1cc(Cl)nnc1c1ccccc1,,0,0.25434383916654246,0.15474706992436665,0.4090909090909091,12
Cc1nc(Nc2cccc(c2)O)nc(c1)C1CC1,,0,0.75,0.0,0.75,3
COC(=O)CCC(=O)OC,,0,0.5714285714285714,0.0,0.5714285714285714,2
NC1c2ccccc2-c2c1cccc2,,1,0.07597301381790189,0.36847143062654253,0.4444444444444444,255
N1C2C1c1cscc1-c1c2csc1,,1,0.0,1.0,1.0,3
C=Cc1cccc(c1)C.C=Cc1ccc(cc1)C,,0,0.4157375542457584,0.3620402235320195,0.7777777777777778,164
Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)O)Nc1cccc(c1)S(=O)(=O)CCOS(=O)(=O)O,,1,0.13270856667656855,0.27905613920578437,0.4117647058823529,27
O=Nc1ncn(c1c1ccccc1)C,,1,0.09079346513780365,0.4092065348621964,0.5,11
OCCc1c(nc(n2c1ncn2)N)c1ccccc1,,0,0.5951913896363161,0.10480861036368372,0.7,4
O=C(c1ccccc1)OOC(=O)c1ccccc1,,0,0.37714865423592325,0.12285134576407676,0.5,50
CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,,0,0.5384615384615384,0.0,0.5384615384615384,2
O=NN(Cc1ccc(cc1)C(=O)O)C,,1,0.27999999999999997,0.3033333333333334,0.5833333333333334,2
[O-][N+](=O)c1c2CCCCc2c2c3c1ccc1c3c(cc2)ccc1,,1,0.1011111111111111,0.6488888888888888,0.75,8
Fc1cccc2c1cccn2,,1,0.06321932241854433,0.6867806775814557,0.75,11
CCn1cc(C(=O)O)c(=O)c2c1cc1OCOc1c2,,1,0.1736214596793525,0.24945546339757058,0.4230769230769231,17
Oc1cccc2c1ccc1c2c2c([nH]1)cc(c1c2cccc1)[N+](=O)[O-],,1,0.07420594785730729,0.7152677363532189,0.7894736842105263,9
OCc1ccc(cc1)C(F)(F)F,,0,0.40162875826375555,0.09837124173624448,0.5,44
OC1C=Cc2c(C1O)c1sc3c(c1cc2)cccc3,,1,0.07077539065986804,0.529224609340132,0.6,72
O=C(C(C)C)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)C(C)C,,1,0.0,0.625,0.625,10
Clc1ccc(c(c1)C)N,,1,0.24486917152371493,0.3914944648399214,0.6363636363636364,143
COC1OC1(C)C,,1,0.2,0.8,1.0,2
Nc1ccc2c(c1)nccc2,,1,0.3078947368421053,0.4421052631578948,0.75,3
COc1ccc(cc1)/C=C/C(=O)c1ccccc1,,0,1.0,0.0,1.0,10
Cc1cc(ccc1N=Nc1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,,0,0.5853658536585366,0.4146341463414634,1.0,2
C[n+]1ccsc1/N=N/c1c(c2ccccc2)n(c2c1cccc2)C.Cl,,1,0.0,0.9444444444444444,0.9444444444444444,20
OC1C2OC2c2c(C1O)ccc1c2ccc2c1CCC2,,1,0.08248295736592254,0.7175170426340776,0.8,19
CN(c1ccc(cc1)/N=N/c1ccccc1C(=O)O)C,,1,0.32558139534883723,0.6744186046511629,1.0,5
Oc1cccc2c1cccn2,,0,0.42187499999999994,0.32812499999999994,0.75,2
COc1cc(N)cc(c1N)OC,,1,0.07971104227232098,0.5869556243943457,0.6666666666666666,35
COc1c(OCC2OC2(C)C)ccc2c1nc1occc1c2OC,,1,0.0,0.5652173913043478,0.5652173913043478,3
CCCCOP(=O)(Oc1ccccc1)OCCCC,,0,0.41878708137586085,0.0812129186241392,0.5,39
Nc1sc2c(n1)c(C)ccc2,,1,0.2618723564798399,0.2765891819816986,0.5384615384615384,25
CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,,0,0.25110815848591767,0.14889184151408238,0.4,31
OCOC(C)(C)C,,0,0.2019446522064323,0.08376963350785341,0.2857142857142857,3
Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],,1,0.22497840087050328,0.5750215991294968,0.8,14
C[N+](CC1OC1)(C)C,,1,0.032355915065722954,0.25335837064856276,0.2857142857142857,17
Clc1cc([N+](=O)[O-])c(c(c1Cl)Cl)Cl,,1,0.2650489967335511,0.46222373053917615,0.7272727272727273,5
Cc1cc2[nH]c3c(c2c2c1cccc2)c1ccccc1c(c3)C,,1,0.07181024875236593,0.42818975124763403,0.5,306
O(Cc1cccc2c1cccc2)CC1CO1,,1,0.0,1.0,1.0,3
O=C(Nc1snc2c1cccc2)Nc1ccccc1,,0,0.3266290815561947,0.11781536288824973,0.4444444444444444,57
Clc1ccc(c(c1)C(=O)O)O,,0,0.3837402402775136,0.11625975972248648,0.5,102
OC(=O)CBr,,,,,0.16666666666666666,0
COCCN(c1c(C)cccc1C)C(=O)C(=O)O,,0,0.47368421052631576,0.0,0.47368421052631576,10
OCCN(CC(=O)O)N=O,,1,0.056910569105691054,0.44308943089430897,0.5,8
COc1cc(C=C)ccc1O,,0,0.6428571428571429,0.0,0.6428571428571429,7
C[C@H]1CCCC(=O)CCC/C=C/c2c(C(=O)O1)c(O)cc(c2)O,,0,0.5185185185185185,0.0,0.5185185185185185,2
COc1cc(CCC(=O)C)ccc1O,,0,0.2966216259238886,0.22969416354979566,0.5263157894736842,71
CCN(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C,,1,0.0,0.5555555555555556,0.5555555555555556,2
O=C1CCC(=O)N1c1ccc(c(c1)Cl)Cl,,0,0.7272727272727273,0.0,0.7272727272727273,3
O=C1C=CC(=O)N1c1ccc(cc1)Cc1ccc(cc1)N1C(=O)C=CC1=O,,1,0.12823545222416338,0.1574788334901223,0.2857142857142857,7
CN(CCOC(c1ccccc1)c1ccccc1)C,,0,0.75,0.0,0.75,12
O=C(C(=C)C)OCCCCCCOC(=O)C(=C)C,,0,1.0,0.0,1.0,11
Cc1ccncc1,,0,0.3137670048776472,0.061232995122352786,0.375,29
CCc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],,1,0.0,0.8947368421052632,0.8947368421052632,21
CCOP(=O)(N1C2C1c1ccccc1-c1c2cccc1)OCC,,1,0.12878122801602496,0.8712187719839751,1.0,119
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccccc1,,1,0.39182049709046324,0.48317950290953676,0.875,10
COc1ccc2c(c1OC)nc1c(c2OC)CCO1,,1,0.07263773443863901,0.17736226556136098,0.25,10
CCOc1nc(nc(n1)N)NC(=O)NS(=O)(=O)c1ccccc1C(=O)O,,0,0.8076923076923077,0.0,0.8076923076923077,2
Oc1ccc2c(c1N)cccc2.Cl,,1,0.26707853063821313,0.632921469361787,0.9,324
Oc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,,1,0.20978913332062327,0.7902108666793768,1.0,47
C[C@H]1CC(C)(C)c2c(C1(C)C)cc(c(c2)C(=O)C)C,,0,1.0,0.0,1.0,4
Cc1cccc2c1cc1c(c2)ccc2c1cccc2,,1,0.1342974363624,0.8657025636376,1.0,55
Cc1cc2cccc3c2c2c1cc1ccccc1c2cc3,,1,0.08981721992000234,0.9101827800799976,1.0,51
O=CN(c1ccc(c(c1)Cl)Cl)O,,0,0.75,0.0,0.75,2
OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F,,0,0.4153379413417089,0.13466205865829112,0.55,70
NNC(=O)CNC(=O)/C=N#N,,1,0.0,0.6153846153846154,0.6153846153846154,2
CC(NC(=O)Nc1ccccc1)C,,0,0.4978095699250934,0.047644975529452065,0.5454545454545454,38
CCOC(=O)[C@@H](N[C@H](C(=O)N(C1Cc2c(C1)cccc2)CC(=O)O)C)CCc1ccccc1,,0,0.53125,0.0,0.53125,2
OC1C=Cc2c(C1O)c(Cl)c1c(c2)c2ccccc2cc1,,1,0.08201850742294121,0.5495604399454799,0.631578947368421,8
Br[C@H](C(C)(C)C)C(=O)Nc1ccccc1,,0,0.631578947368421,0.3684210526315789,1.0,2
c1ccc(cc1)NNc1ccccc1,,1,0.21481485284227714,0.3851851471577229,0.6,55
OCc1ccc2c(c1)c(C)c1c(n2)c2C=CC(C(c2cc1)O)O,,1,0.0,0.8260869565217391,0.8260869565217391,3
CC(=C)C,,0,0.20535714285714285,0.08035714285714285,0.2857142857142857,4
O=C1CC2CCC3C(C2(CC1C)C)CCC1(C3CCC1O)C,,0,0.7753831726940731,0.22461682730592694,1.0,40
CC(=O)/C=C/c1ccc2c(c1)OCO2,,1,0.48148148148148157,0.5185185185185186,1.0,3