diff options
Diffstat (limited to 'models/mutagenicity-mp2d/crossvalidation/5/test/predictions')
| -rw-r--r-- | models/mutagenicity-mp2d/crossvalidation/5/test/predictions | 831 |
1 files changed, 0 insertions, 831 deletions
diff --git a/models/mutagenicity-mp2d/crossvalidation/5/test/predictions b/models/mutagenicity-mp2d/crossvalidation/5/test/predictions deleted file mode 100644 index 21de567..0000000 --- a/models/mutagenicity-mp2d/crossvalidation/5/test/predictions +++ /dev/null @@ -1,831 +0,0 @@ -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 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-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 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-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 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-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 |