path: root/models/mutagenicity-cdk/crossvalidation/6/test-prediction.csv

Canonical SMILES,Experimental,Prediction,p-inactive,p-active,Max Simimilarity,Nr. Neighbors
C[C@@H]1C(C)(C)c2c(C1(C)C)cc(c(c2)C)C(=O)C,,0,0.8878437889021665,0.0,0.8878437889021665,6
c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)C1C2O1,,1,0.0,0.9999999999999999,0.9999999999999999,2
Cl/C=C(/SCC(C(=O)O)NC(=O)C)\Cl,,1,0.17201680298244434,0.7444490521226425,0.9164658551050868,10
O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,,0,0.7977275084550134,0.0,0.7977275084550134,10
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)N1C(=O)c2c3c1cc1c(OC)cccc1c3c1c(c2)OCO1,,1,0.36262068844324086,0.5007199714044306,0.8633406598476715,94
C1CCC(CC1)N1C2C1c1ccccc1-c1c2cccc1,,1,0.0,0.9224873676372356,0.9224873676372356,4
O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)COc1cc(Cl)c(cc1Cl)Cl,,0,0.9692781770327019,0.0,0.9692781770327019,17
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)ccc1,,1,0.0,0.963281339538103,0.9632813395381029,10
COc1ccc(cc1)/C(=C\C(=O)O)/Br,,,,,0.9999999999999999,1
CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C/1\C[C@@H](O)CCC1=C)C)C,,0,0.8052703447386433,0.19472965526135666,1.0,10
[O-][N+](=O)c1cc(ccc1C(=O)O)[N+](=O)[O-],,1,0.46261990377448875,0.47152174324810087,0.9341416470225896,2
CN(CCNC(=O)c1cccc2c1nc(cc2)c1ccccc1)C,,1,0.17336064775664056,0.8045388675661294,0.9778995153227698,11
CCCCN([C@H](OC(=O)C)CCC)N=O,,1,0.3304358094381729,0.5289851839738103,0.8594209934119833,25
Cc1ccc(cc1N)/N=N/c1ccc(c(c1)N)C,,1,0.0,1.0,1.0,3
NC(=O)NCC(=O)O,,0,0.9329873100672798,0.0,0.9329873100672798,5
CC(c1cccc(c1O)C(C)(C)C)(C)C,,0,0.933011455043326,0.0,0.933011455043326,2
[O-][N+](=O)/C=C/c1ccco1,,1,0.35993229146809497,0.4769636596649205,0.8368959511330155,19
OC[C@@]12[C@H](C=C(C(=O)[C@@H]1O)C)O[C@@H]1[C@@]3([C@@]2(C)[C@H](O)[C@H]1O)OC3,,0,1.0,0.0,1.0,3
Clc1cc2c(c3c1cccc3)ccc1c2cccc1,,1,0.08181665106960881,0.9046931362954954,0.9865097873651042,24
CC(=O)N[C@H](C(=O)O)CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl,,1,0.26776294957702623,0.6165414203824904,0.8843043699595166,9
O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O,,1,0.41893971470334423,0.5810602852966558,1.0,20
O[C@@H](COc1ccc(cc1C(=O)C)N)CNC(C)(C)C,,0,0.8205521290362376,0.05633578542741202,0.8768879144636497,18
ClCCN(CCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl)CC,,1,0.0,1.0000000000000002,1.0000000000000002,17
OP(Oc1ccc(cc1)C(c1ccc(cc1)OP(O)O)(C)C)O,,,,,0.7537830051614655,1
Nc1cc2ccccc2cc1N,,1,0.22096659256473475,0.6302036903733825,0.8511702829381173,20
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)nc([nH]2)N,,0,0.7110218152103706,0.1979891417235583,0.9090109569339289,36
O=Cc1cccc2c1nccc2,,1,0.25203015851378324,0.6605908915275395,0.9126210500413228,39
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc[nH]c2=O)COP(=O)(O)O.[Na+].[Na+],,0,0.9522752393701265,0.0,0.9522752393701265,3
COC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1Cl)Cl)C(=O)OC(C)C)COC(=O)N,,0,0.8467611071491619,0.08791174283264125,0.9346728499818032,10
C=CCOC(=O)C=C,,0,0.5562987630493372,0.3156202296485613,0.8719189926978985,52
OC(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)C1CC1,,0,0.682346570620086,0.11789355343160307,0.8002401240516891,7
OC(=O)CC(C(=O)O)N,,0,1.0,0.0,1.0,4
OC(COc1ccccc1C1CCCC1)CNC(C)(C)C,,0,0.933133358124746,0.0,0.933133358124746,16
BrCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,,1,0.18708021960656407,0.7990217004312941,0.9861019200378582,5
OC(COc1ccc(cc1C(=O)C)N)CNC(C)(C)C,,0,0.8205521290362376,0.05633578542741202,0.8768879144636497,18
OC(=O)C(Cn1cncc1)N,,0,0.9171620253360778,0.0,0.9171620253360778,2
BrCC1=C(Br)C(=O)OC1O,,1,0.0,0.9122395931245799,0.9122395931245799,18
OC[C@@H](CCl)O,,1,0.0,0.9439047185002521,0.9439047185002521,2
O=C(n1cncc1)n1cncc1,,,,,,0
CCCN(c1snc2c1cccc2)C(=O)CCCl,,0,0.6293889922812412,0.3250233731856416,0.9544123654668829,3
CC(=O)N(c1ccc(cc1)[N+](=O)[O-])O,,,,,0.8545182263820382,1
COC(=O)c1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-],,1,0.0,0.9438985396290342,0.9438985396290342,8
O=CNc1scc(n1)c1ccc(o1)[N+](=O)[O-],,1,0.0,0.9008274000561646,0.9008274000561646,10
[O-][N+](=O)c1cccc2c1n[nH]c2,,1,0.38449583556106176,0.5618839587961187,0.9463797943571806,34
Oc1c(cc(cc1[N+](=O)[O-])c1ccccc1)[N+](=O)[O-],,1,0.20766672962567334,0.647165877815281,0.8548326074409545,13
[O-][N+](=O)c1ccc2c3c1c1CCCCc1c1c3c(cc2)ccc1,,1,0.14967504124497105,0.8279275422099697,0.9776025834549408,13
CC(c1ccccc1)Br,,0,1.0,0.0,1.0,2
COCCOC(=O)C,,0,0.5681272041916755,0.31422766838282723,0.8823548725745028,61
OC(=O)[C@H](Oc1ccc(cc1Cl)Cl)C,,0,1.0000000000000002,0.0,1.0000000000000002,3
CCN(C(=O)/C(=C(\OP(=O)(OC)OC)/C)/Cl)CC,,1,0.36253576767499973,0.36842830805707777,0.7309640757320774,4
CCOP(=O)(Oc1cc(C)ccc1[N+](=O)[O-])NC(CC)C,,0,0.6247618100113154,0.234537314146214,0.8592991241575293,4
Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,,0,0.9169993272451605,0.0,0.9169993272451605,2
Clc1ccc(c(c1)N)N,,1,0.30965347118730197,0.6241164824831078,0.9337699536704097,3
O=C1CCC2=C3C=C[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@@H]4O)C,,0,1.0000000000000002,0.0,1.0000000000000002,3
Nc1ccc2c(c1)c1ccccc1n2C,,1,0.020087455105182755,0.8737835220972711,0.8938709772024538,42
CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,,,,,,0
ONc1ccc(c(c1)Cl)Cl,,0,0.938359827537792,0.0,0.9383598275377921,6
OC1C(O)C2OC2c2c1ccc1c2c2ccccc2c2c1cccc2,,1,0.17176211904383387,0.8212098152142946,0.9929719342581285,23
C1C/C=C/CCC2C(CC/C=C\1)O2,,0,1.0000000000000002,0.0,1.0000000000000002,5
COP(=S)(OC)Cl,,0,0.6201910434365951,0.2882224555008568,0.9084134989374519,9
CC(Nc1nc(O)nc(n1)O)(C)C,,0,0.9616118836235749,0.0,0.9616118836235749,7
[O-][N+](=O)c1ccc(o1)/C=C(/C(=O)OC)\C,,1,0.0,0.8573328320726108,0.8573328320726108,9
COC1=CC(=O)c2c(C1=O)ncc1c2[nH]c2c1cncc2,,1,0.0,0.9208669455250318,0.9208669455250319,12
Oc1ncnc(n1)O,,0,0.7292479936065563,0.15637781376644325,0.8856258073729996,11
Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1c[nH]n(c1=O)C,,,,,,0
O=NSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,,1,0.09703977914529661,0.859901586421038,0.9569413655663346,10
Brc1cccc(c1)[N+](=O)[O-],,0,0.48672275621368033,0.4405585252588665,0.9272812814725468,25
N#Cc1nn(c(c1C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,,0,0.7217275553086752,0.16383304679308258,0.8855606021017578,10
COc1cc2CCN(C3c2c(-c2cc4OCOc4cc2C3)c1O)C,,1,0.11610334891441207,0.8316450982837734,0.9477484471981855,8
CN(c1ccc(cc1)C(=C1C=CC(=[N+](C)C)C=C1)c1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O)C,,1,0.26820734679698816,0.5814295152505484,0.8496368620475365,57
O=Cc1ccc(cc1)N,,0,0.7007651676017684,0.21361156518477026,0.9143767327865387,13
OCC(CO)(C)C,,0,0.7262818915109875,0.15761223718785808,0.8838941286988458,28
CN(CCN(C)C)C,,0,0.6020801465786028,0.3234145428315439,0.9254946894101467,17
O=NN1CCCCCCC1,,1,0.36424167542459324,0.48665642453433017,0.8508980999589234,7
OS(=O)(=O)O.NNc1nnc(c2c1cccc2)NN,,1,0.0,0.9999999999999998,0.9999999999999998,5
OC1=C(C)CCC1=O,,0,0.5856904368601651,0.32321603148025135,0.9089064683404163,56
OCc1cc2c3ccccc3cc3c2c2c1cccc2cc3,,1,0.0995487683087396,0.889295084869399,0.9888438531781386,40
Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,,0,0.6856820108270013,0.21417457042648666,0.8998565812534879,8
C1CN=C(N1)N/N=C/c1c2ccccc2c(c2c1cccc2)/C=N/NC1=NCCN1,,,,,0.7599795499541036,1
N#Cc1c(Cl)cccc1Cl,,0,0.58461383318046,0.29723946721837535,0.8818533003988354,18
CCN(C(=O)N)N=O,,1,0.4434714872025881,0.4525012971873633,0.8959727843899514,66
Nc1ccccc1O,,1,0.3755249710351321,0.5634358669867223,0.9389608380218544,5
Clc1ccc(cc1)SCc1ccc(cc1)Cl,,,,,0.7168706281608476,1
Clc1ccc2c(n1)cccc2,,0,0.48891043417403285,0.4773944239492615,0.9663048581232945,2
OCc1ccc2c(c1)c(C)c1c(-c3ccccc3C3C1O3)n2,,1,0.10550223946844244,0.7715556688445641,0.8770579083130066,102
Oc1ccc(c(c1)O)/N=N/c1ccc(cc1)[N+](=O)[O-],,0,0.6164916672214316,0.38350833277856833,0.9999999999999999,5
OCc1ccc(cc1)O,,0,0.5063807858993973,0.34486053496187136,0.8512413208612686,17
OC[C@H]([C@H]1OC(=O)C(=C1O)O)O,,0,1.0,0.0,1.0,2
O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C,,0,0.5100996298340688,0.32327848112403335,0.8333781109581021,23
[O-][N+](=O)c1c(O)c(Cl)cc(c1Cl)Cl,,0,0.497407281399211,0.3515647169193382,0.8489719983185492,17
BrCC(=O)c1ccc(cc1)Br,,,,,0.7011316620003039,1
Oc1n(/N=C/c2ccc(cc2)c2ccccc2)nnc2-c1nc1c2cccc1,,1,0.25459137010599187,0.6472613472139759,0.9018527173199677,31
ClCCN(P1(=O)OCC(=O)CO1)CCCl,,1,0.0,0.7968199936729242,0.7968199936729242,5
CCC(=C)C=O,,0,0.7305851031057363,0.2367495750244542,0.9673346781301905,8
OC(=O)c1ccco1,,0,0.4229035588313364,0.3906015605536481,0.8135051193849845,19
CC(=O)OC(C(C1(Cl)CC1)(Cn1cncn1)O)c1ccccc1Cl,,,,,0.7296606985632695,1
OC[C@H](CNC(=O)c1c(I)c(N(C(=O)C)C[C@H](CN(c2c(I)c(C(=O)NC[C@@H](CO)O)c(c(c2I)C(=O)NC[C@@H](CO)O)I)C(=O)C)O)c(c(c1I)C(=O)NC[C@@H](CO)O)I)O,,0,1.0000000000000002,0.0,1.0000000000000002,2
CC(=CCc1ccc(c2c1oc1cc3O[C@@H]4[C@@](c3c(c1c2=O)O)(O)C=CO4)O)C,,1,0.0,1.0,1.0,6
O[C@@H]1C2=C(C)C3([C@@](C(=O)C2=CC1(C)C)(C)O)CC3,,1,0.0,1.0,1.0,3
Clc1ccc2c(c1)N(C(=O)CC(=O)N2C)c1ccccc1,,,,,0.7752615316057674,1
CN(c1[nH]cnc2-c1ncn2)C,,1,0.40689968183853525,0.4180082454511256,0.824907927289661,4
Cc1ccc2c(c1)cc1c(n2)c2ccccc2cc1,,1,0.09828233920600445,0.858963860803519,0.9572462000095235,10
Nc1ncnc2c1ncn2Cc1ccccc1,,1,0.1300396313482337,0.7450722876565027,0.8751119190047364,7
OC(=O)c1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,,0,0.9850936009098463,0.0,0.9850936009098463,3
O=NN(Cc1ccc(cc1)Br)C,,0,0.6412814705135632,0.2411246321606889,0.8824061026742521,4
Nc1cc2ccccc2c2c1cccc2,,1,0.2628516203924504,0.7349241909821408,0.9977758113745913,4
CCCCCCCCO,,0,0.9703208566524429,0.0,0.9703208566524429,3
Nc1ccc2c(c1)ccc1c2ccc2c1cccc2,,1,0.0,0.9616533672649829,0.9616533672649829,4
Fc1cnc2c(c1)c1ncccc1cc2,,1,0.0,0.941851551271492,0.941851551271492,2
N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,,0,0.9744339059928061,0.0,0.9744339059928061,2
CCOCC=O,,0,0.6050545711633306,0.30498045927755824,0.910035030440889,3
CNC=O,,0,0.6204185899822194,0.30302329243276077,0.9234418824149802,3
CC(Cc1ccccc1)N,,0,0.5149411150082969,0.3487972415308674,0.8637383565391643,22
O=C1CCC2(C(=C1)C(C)CC1C2CCC2(C1CCC2(OC(=O)C)C(=O)C)C)C,,0,0.9531999620389189,0.0,0.9531999620389189,16
[O-][N+](=O)c1cnc(s1)N,,1,0.25646816683490786,0.5264164552773951,0.7828846221123029,12
CCCCOCCOCCSC#N,,0,0.7100720072753917,0.13817911498143198,0.8482511222568236,49
OC(COc1cccc2c1cc[nH]2)CNC(C)C,,0,0.8890853343773496,0.0,0.8890853343773497,13
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCC(O)C,,0,0.9851545390805313,0.0,0.9851545390805314,9
COc1nc2cc(cc(c2nc1OC)CBr)[N+](=O)[O-],,,,,0.7486577823141467,1
OC(=O)c1ccc(cc1N)[N+](=O)[O-],,1,0.0,0.9155642776387528,0.9155642776387528,3
O=c1cn[nH]c(=O)[nH]1.OCCNCCO,,0,0.8043908087237118,0.19560919127628848,1.0000000000000002,5
CN(CCNC(=O)c1cccc2c1sc1ccccc1c2=O)C,,1,0.12400026798564892,0.7643708585431589,0.8883711265288079,34
O[C@@H](c1ccc2c(c1)OCO2)[C@@H]1CO1,,1,0.16356707661472444,0.6903015622053367,0.853868638820061,5
Cc1ccccc1O,,0,0.5055604196420966,0.4944395803579032,0.9999999999999999,4
CC(=C[C@H]1[C@H](C1(C)C)C(=O)O)C,,0,1.0000000000000002,0.0,1.0000000000000002,3
[O-][N+](=O)c1ccc(o1)C(=O)OC,,1,0.17377819498322963,0.6436201592852846,0.8173983542685143,5
Nc1ccc(cc1)Oc1ccc(c(c1)N)N,,1,0.05525311482245967,0.803421724154818,0.8586748389772778,15
[O-][N+](=O)c1cc(ccc1n1cnc2c1ncnc2N)[N+](=O)[O-],,1,0.13016741931213083,0.6795318387068044,0.8096992580189353,6
OC(=O)c1ccc(cc1S(=O)(=O)O)C(F)(F)F,,0,0.9451380521647982,0.0,0.9451380521647982,2
Sc1ncnc2c1[nH]cn2.O,,1,0.0,1.0,1.0,2
NNC(=O)CN(c1ccc2c(c1)cccc2)C,,,,,0.8557980402921866,1
CN1CCNCC1,,0,0.7228279908308624,0.21398672796970944,0.9368147188005718,92
ClCC(CCl)O,,1,0.0,0.9356430791061084,0.9356430791061084,2
Nc1nc(N)c2c(n1)nc(c(n2)c1ccccc1)N,,1,0.0,0.7470566847805016,0.7470566847805016,3
Clc1ccc(c(c1)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccccc1)Cl,,1,0.2741181467207202,0.543084416252111,0.8172025629728312,35
C1COCCS1,,0,0.9165423514209413,0.0,0.9165423514209413,2
O=NN(c1ccccc1)COC(=O)C,,,,,,0
Cc1ccc(cc1)C(O)(C)C,,0,0.7640981512095165,0.12443446310705053,0.8885326143165672,14
CC(=O)Nc1cc(N=Nc2ccc(c(c2)NC(=O)C)C)ccc1C,,0,0.5280797648088862,0.41913996896768113,0.9472197337765673,13
[O-]/[N+](=N\c1ccc(c(c1)N)C)/c1ccc(c(c1)N)C,,1,0.0,1.0000000000000002,1.0000000000000002,3
Nc1cc2cccc3c2c2c1cccc2cc3,,1,0.24487095888843732,0.7223193917009697,0.967190350589407,4
CCN(c1ccccc1)N=O,,1,0.4016527898680156,0.4124943604902531,0.8141471503582688,10
[O-][N+](=O)c1ccc2c(c1)c(=O)[nH][nH]c2=O,,1,0.08009292946209735,0.7466388594749901,0.8267317889370874,10
OC(=O)c1cc(/N=N/c2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc1O,,1,0.46624738066043736,0.5337526193395628,1.0,65
CC(=O)c1ccccn1,,0,0.5588439789339212,0.34650501656532856,0.9053489954992499,80
COC(=O)c1ccccc1S(=O)(=O)NC(=O)N,,0,0.7533066173408303,0.0,0.7533066173408304,2
CCCCN(CCC(=O)O)N=O,,1,0.2350067041146309,0.650011447422721,0.8850181515373519,36
CN(c1ccc2c(c1)ccc([n+]2C)/C=C/c1cc(n(c1C)c1ccccc1)C)C,,0,0.5512776548275428,0.448722345172457,0.9999999999999999,16
O=NN(Cc1cccc(c1)OC)C,,0,0.6807375257520325,0.1954436649560832,0.8761811907081157,4
Nc1[nH]cc2-c(n1)ncn2,,0,0.5662977561955882,0.4089298596968681,0.9752276158924564,28
OC(=O)CN(CC(=O)O)CC(=O)O,,0,0.9999999999999998,0.0,0.9999999999999998,2
Cc1ccc2c3c1CCc3c1c(-c3ccccc3C3C1O3)c2,,1,0.0,0.9999999999999999,0.9999999999999999,6
OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O,,0,0.5171006827407895,0.3855040380674411,0.9026047208082306,23
CNN=NC,,0,0.5567311639244176,0.4432688360755825,1.0000000000000002,93
[O-][n+]1ncc2c(c1)cccc2,,0,0.9493015526224305,0.0,0.9493015526224305,2
c1cc2cccc3c2c(c1)CC3,,1,0.23145365969766313,0.6380134411722889,0.869467100869952,8
C=CC(=C)CCC=C(C)C,,0,0.8866659942747649,0.0,0.8866659942747649,21
O=Nc1c(nc2n1cc(s2)C)c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.8957351933313112,0.8957351933313112,5
ClCCN(CCCl)CCCC(Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C,,1,0.0,1.0,1.0,12
Oc1c(Cl)cc(c(c1Cl)Cl)Cl,,0,0.9593944406505682,0.0,0.9593944406505682,4
CC(=O)OCN([N+](=O)[O-])C,,1,0.11864176735191094,0.8292503733833962,0.9478921407353073,16
COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C,,1,0.2516931436382241,0.6493689165838276,0.9010620602220516,31
CC(OC(=O)NC(C(=O)NC(c1sc2c(n1)cc(c(c2)F)O)C)C(C)C)C,,0,0.8221342381149007,0.13190656130325237,0.9540407994181529,9
NNc1nncc2c1cccn2,,1,0.0,0.9859430961515089,0.9859430961515089,3
O=NN(C(=O)C)C,,1,0.4541539568151118,0.4613256753478465,0.9154796321629584,2
ClC/C=C/CCl,,1,0.44849325244654725,0.5515067475534525,0.9999999999999999,112
CC(=O)CC(=O)C,,0,0.689157337432669,0.18480258676698946,0.8739599241996585,50
O/C=C\1/C[C@@]2(C)[C@H](CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@@H]1CC[C@]2(C)O)C,,0,0.997424062692504,0.0,0.9974240626925042,7
Cc1ccccc1/N=N/c1ccc(c(c1N)C)N,,1,0.0,1.0000000000000002,1.0000000000000002,9
OCc1ccc(cc1)C#N,,0,0.4305799644208917,0.40585481794880945,0.8364347823697011,6
CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)O)C,,0,0.6494579431769734,0.1972927091687761,0.8467506523457494,49
Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,,1,0.05474606862910505,0.945253931370895,1.0,18
O=C1NC(=O)NC1(c1ccccc1)c1ccccc1,,0,0.8175900918525694,0.0,0.8175900918525694,4
Clc1ccc(cc1)S(=O)O,,0,0.8003484959884545,0.13157295953022247,0.9319214555186769,13
O=C1CCC2(C(=C1)C1CC1C1C2CCC2(C1C1CC1C12CCC(=O)O1)C)C,,0,1.0000000000000002,0.0,1.0000000000000002,4
COc1cc(OC)c2c(c1)OC1C2C2OC2O1,,,,,0.819722972835721,1
Cc1cc2[nH]c3c(c2c2c1cccc2)c1ccccc1c(c3)C,,1,0.0,0.9204439791740859,0.9204439791740859,2
CC/C(=C(\c1ccc(cc1)O)/CC)/c1ccc(cc1)O,,0,0.9063285186913597,0.0,0.9063285186913597,3
CNc1ccc2c(c1C)nc(cn2)c1ccccc1,,1,0.057979580155530314,0.7158491946575394,0.7738287748130698,14
C/C=C/1\CC(C)C(C)(O)C(=O)OCC2=CC[N+]3(C2(C(OC1=O)CC3)O)C,,1,0.46237738753994906,0.4810140523597857,0.9433914398997347,2
CCc1cccc2c1nccc2,,0,0.5408859082896134,0.4256216346422508,0.9665075429318641,25
OC[C@H]1O[C@@H](C[C@@H]1O)n1cc(I)c(=N)[nH]c1=O,,0,0.9755245726468669,0.0,0.9755245726468669,2
CC(=O)Nc1ccc2c(n1)cccc2,,1,0.4669113164994179,0.4907710911602967,0.9576824076597146,4
Oc1cc2c3c4c1cccc4ccc3ccc2[N+](=O)[O-],,1,0.0,0.9394113505776728,0.9394113505776728,3
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,,1,0.26131029103078823,0.7386897089692117,1.0,11
Nc1ccc(c(c1)N)N=Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)Nc1ccc(cc1S(=O)(=O)O)N=Nc1c(O)c2cc(N=Nc3ccc(cc3N)N)ccc2cc1S(=O)(=O)O,,1,0.054730310412137335,0.9452696895878627,1.0,18
O=NN(CC(=O)C)C,,0,0.48751708282278505,0.43315778965385254,0.9206748724766375,94
CN(c1ccc(cc1)/C(=C\1/C=CC(=[N+](C)C)C=C1)/c1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O)C,,1,0.26820734679698816,0.5814295152505484,0.8496368620475365,57
CCCCCCCCCCCCOS(=O)(=O)O,,0,0.9560152374633152,0.04398476253668488,0.9999999999999999,21
ClC(C(=O)Nc1snc2c1cc(C)cc2)Cl,,1,0.0,0.9239434672746636,0.9239434672746636,2
OC1CCC2(C(=CCC3C2CCC2(C3CCC2=O)C)C1)C,,0,1.0,0.0,1.0,10
Oc1ccc(cc1)C1(CCCCC1)c1ccc(cc1)O,,0,0.6584812855904558,0.17738256422989004,0.8358638498203459,14
c1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2,,1,0.06787362641628451,0.916889372226317,0.9847629986426015,44
OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1[N+](=O)[O-],,1,0.0,0.9090423266852251,0.9090423266852251,4
C1CCC2C(C1)CC1(CC2)CO1,,0,0.6844067234660827,0.09977547313541821,0.7841821966015009,16
O=NN1CCNCC1,,1,0.0,0.9474211644914425,0.9474211644914425,2
CCCCCCCCCCCC(=O)NCCO,,0,0.8504598191802087,0.045109075558607555,0.8955688947388163,61
Clc1cnc2c(c1C)cccc2,,1,0.3404584134704319,0.5158889854849799,0.8563473989554118,27
CCOC(=O)CC(O)C,,0,0.7028146770484549,0.22444251920531455,0.9272571962537696,53
Cc1ccc(c(c1)C)[N+](=O)[O-],,1,0.22519976779210657,0.6599492719587127,0.8851490397508193,28
CNC[C@@H](c1ccc(c(c1)O)O)O,,0,1.0,0.0,1.0,2
O=C1C=C(O)C(=O)c2c1cccc2,,0,0.4836533776928709,0.3367195281042045,0.8203729057970754,15
Cc1ccncc1,,0,0.6589495723915669,0.21424627755804765,0.8731958499496146,95
CCOC(=O)CC(=O)CCl,,0,0.589136153400664,0.2643160050951118,0.8534521584957759,13
COC(=O)C(=C)Cl,,1,0.4610375410362806,0.4687650239813872,0.9298025650176679,2
CCC(COC(=O)c1ccccc1C(=O)O)CCC(=O)C,,0,0.8996007363083367,0.0,0.8996007363083367,4
COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](Cl)[C@H](C(=O)c1c(=O)o2)Cl)C=CO3,,1,0.3406848874482574,0.5755497087417418,0.9162345961899993,30
CCCCCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F,,0,0.6723918812874153,0.3212664807302536,0.9936583620176689,143
Cc1cc2c(c3c1nc(cn3)c1ccccc1)nc(n2C)N,,1,0.10146385305781089,0.8640934774779205,0.9655573305357315,29
CNC(=O)ON,,1,0.48197180580228016,0.5180281941977197,0.9999999999999999,2
O1C2C1C1N=NC2C2C1O2,,,,,,0
BrCC(CBr)Cl,,1,0.19669306109757365,0.7740168143803222,0.9707098754778959,5
c1ccc2c(c1)ccc1c2c2C=CCc2cc1,,1,0.1900908576695265,0.7488440841905785,0.9389349418601048,5
Cc1cc(nc(n1)O)C1CC1,,0,0.7231893629059006,0.18042419380787955,0.9036135567137803,5
c1ccc(cc1)Oc1ccccc1,,0,0.5549953386087932,0.34752587993637774,0.902521218545171,20
O=C1CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1,,0,0.8392351661503029,0.0,0.8392351661503029,2
C=CCOc1ccccc1OCC(CNC(C)C)O,,0,1.0,0.0,1.0,3
OCCN(c1nc(nc2c1cccc2)c1ccc(s1)[N+](=O)[O-])CCO,,1,0.17757698749720288,0.6780375631014851,0.8556145505986879,5
COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)N(C(=O)C)OC(=O)C,,1,0.3448409458411086,0.5157862930494181,0.8606272388905267,13
CC(Cc1ccc(cc1)C(C(=O)O)C)C,,,,,1.0000000000000002,1
NC(=O)N(c1ccccc1)c1ccc(cc1)C(=O)O,,,,,,0
OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,,0,0.9217912424924226,0.0,0.9217912424924226,3
COc1cc(N)c2c(c1N)C(=O)c1c(C2=O)cccc1,,1,0.0,0.8511143557284353,0.8511143557284353,10
OC(=O)C(CCS(=O)(=N)C)N,,0,0.9999999999999999,0.0,0.9999999999999999,2
Nc1c2ccccc2nc2c1cccc2,,1,0.1978168142445675,0.8021831857554327,1.0000000000000002,5
Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=O)O,,,,,0.8866891994102971,1
COc1cccc(c1)CN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,0.9713191444385393,0.9713191444385392,6
Cc1ccc2c(c1Nc1ccccc1)C(=O)c1c(C2=O)cccc1,,0,0.5333498277527403,0.3697681932811272,0.9031180210338675,12
COc1ccc2c3c1O[C@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C,,0,1.0,0.0,1.0,3
Cc1cscc1,,0,0.6849959706127138,0.23655985435824323,0.9215558249709569,34
Nc1ccc(cc1)Oc1ccc(cc1Cl)Cl,,1,0.0,0.7540426874167852,0.7540426874167852,4
CC(=O)c1cccn1[N+](=O)[O-],,1,0.32498845908971613,0.44916833732193234,0.7741567964116485,12
O=C1CCC(N1C)c1cccnc1,,0,0.8410990053840944,0.1589009946159056,1.0,6
N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](c1ccc(cc1)Cl)C(C)C,,0,0.6678115350474851,0.33218846495251486,1.0,42
BrCc1cc2cccc3-c4c(-c(c1)c23)cccc4,,1,0.0,0.9763433656819849,0.9763433656819849,7
CNC(=O)c1ccccc1,,1,0.4034515130914201,0.495979250708851,0.8994307638002711,21
O=C1c2ccccc2-c2c3c1ccc1c3c(cc2)c2c3c1ccc1c3c(-c3c(C1=O)cccc3)cc2,,1,0.21397477738776344,0.6715045854752332,0.8854793628629968,30
OC[C@]12[C@H](C=C(C(=O)[C@@H]1O)C)O[C@@H]1[C@]3([C@@]2(C)[C@@H](OC(=O)C)[C@@H]1O)OC3,,0,0.9454084743825634,0.0,0.9454084743825633,5
CC(Cc1cc(N)cc(c1N)[N+](=O)[O-])O,,1,0.0,0.9369460945375857,0.9369460945375858,4
NCC(C(=O)NC1CC(N)C(C(C1OC1CCC(C(C1O)NC)(C)O)O)OC1CC(CN)C(C(C1O)O)O)O,,1,0.34407798063551626,0.6391208658128045,0.9831988464483207,3
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,,0,0.6886524568242186,0.17932657921935832,0.8679790360435768,5
Fc1ccc(cc1)[C@@H]1O[C@H]1C(=O)c1ccccc1,,0,0.5139487317086462,0.48605126829135414,1.0000000000000002,2
[N-]=[N+]=CC(=O)OC[C@@H](C(=O)O)N,,1,0.4014454522086229,0.5937731128577552,0.9952185650663781,24
CC(NC(=O)c1cccnc1)CNC(=O)c1cccnc1,,0,0.5728059541195499,0.42719404588045007,1.0,2
OCc1ccco1,,0,0.4931986235342817,0.36873191065190475,0.8619305341861864,65
O=CCC=O,,0,0.42969248402932253,0.41653899965300933,0.8462314836823319,86
COc1cc(cc(c1OC)OC)C(=O)OCCCN1CCCN(CC1)CCCOC(=O)c1cc(OC)c(c(c1)OC)OC,,0,0.7673880424951528,0.09094001160597551,0.8583280541011283,65
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,,0,0.6975030376550516,0.3024969623449482,0.9999999999999999,23
OCC(C1OC(=O)C(=C1O)O)O,,0,1.0,0.0,1.0,2
c1cnc2c(c1)C1OC1CC2,,0,0.9899010863807141,0.0,0.9899010863807141,4
O1CCN(CC1)Sc1nc2c(s1)cccc2,,,,,,0
O=C1NCCN1/N=C/c1ccc(o1)[N+](=O)[O-],,1,0.0,0.9321739509917317,0.9321739509917317,2
COc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.9562487035377013,0.9562487035377013,3
S=C=Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-],,1,0.16185689004287293,0.696801816532878,0.8586587065757508,6
BrC(C(C)(C)C)C(=O)Nc1ccccc1,,,,,0.9999999999999999,1
Cc1ccc2c3c1ccc1c3c(C2)ccc1,,1,0.11976977104316992,0.754742596988135,0.8745123680313048,162
CC(=O)OC=C,,0,0.5863308078335004,0.3035527705681038,0.8898835784016043,70
CCOc1ccc(cc1)N(C(=O)C)O,,,,,,0
OCCn1c(C)ncc1[N+](=O)[O-],,1,0.0,0.8694624934114504,0.8694624934114504,2
CCCCOc1cc2C(=O)CCc2c2c1c1ccccc1cc2,,1,0.2067802747369102,0.697544992134697,0.9043252668716073,26
Cc1ccc(cc1)/N=N/N(C)C,,1,0.0,0.9999999999999999,0.9999999999999999,2
CCOCN(c1c(C)cccc1CC)C(=O)CCl,,0,0.4553665536056998,0.4532087076904263,0.9085752612961261,2
[O-][N+](=O)c1ccc2-c3cc4CCc5c(-c4cc3CCc2c1)cccc5,,1,0.0,0.9305197379745517,0.9305197379745517,2
Nc1cccc2c1cccc2N,,1,0.38753910637976996,0.5878945120265682,0.975433618406338,32
[O-][N+](=O)c1cccc(c1C)C,,1,0.4071673139834568,0.48440211687601736,0.8915694308594742,37
Oc1cc(cc2c1C(=O)c1c(C2=O)cccc1O)C(=O)O,,0,0.48377182335508745,0.4678802501094826,0.95165207346457,2
Cc1c2ccccc2cc2c1c1ccccc1cc2,,1,0.12375687471761694,0.863354933847105,0.987111808564722,39
N#C/C(=N\OC(=O)OC(C)(C)C)/c1ccccc1,,,,,,0
ONC(=O)Cc1cn(cn1)N=O,,,,,,0
OC[C@H]1CO1,,1,0.23622560939944973,0.6938600536530402,0.9300856630524899,4
C1O[C@H]1C=O,,1,0.44379171682737645,0.49031531257841365,0.93410702940579,115
COc1ccc(cc1N)c1oc2ccccc2c(=O)c1N,,,,,,0
CCCCCN(CCCCO)N=O,,1,0.41055337659990243,0.5207431959281682,0.9312965725280705,39
CSCCC(C(=O)NC(C(=O)O)Cc1ccccc1)NC=O,,0,0.5162954496966699,0.4837045503033304,1.0000000000000002,12
OC1CCC2(C(=CCC3C2CCC2(C3CC3C2C(C)C2N3CC(CC2)C)C)C1)C,,0,0.6944346734731367,0.2691218103421862,0.9635564838153229,7
Cc1ccc(cc1)c1nc2c(o1)cccc2,,0,0.8738826689869493,0.0,0.8738826689869493,6
ONc1ccc(cc1)/N=N/c1ccccc1,,1,0.0,0.9999999999999998,0.9999999999999999,12
Nc1ccc2-c3c4c(-c2c1)cccc4ccc3,,1,0.0,0.969970422669778,0.969970422669778,2
O=C(N[C@H](C(=O)O)CC(=O)O)COc1ccc(cc1Cl)Cl,,0,1.0,0.0,1.0,2
Cn1c(N)nc2c1cc1cnccc1n2,,1,0.2874166487089458,0.6913224569254129,0.9787391056343587,7
C=CCN(CC=C)N=O,,1,0.41237149102895065,0.48412249792393297,0.8964939889528837,15
OC1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,,0,0.7020865765201831,0.2336065569832983,0.9356931335034815,4
CCCCCCCCC/C=C/C[C@H]1CC(=O)OC1=O,,0,0.8680839331014418,0.12736799646247954,0.9954519295639213,38
O=C/C(=C\c1ccccc1)/C,,1,0.4560716273191663,0.5439283726808339,1.0000000000000002,9
CC(Br)(C)C,,0,0.743872699062944,0.19270400558326597,0.9365767046462098,16
O=C1C=CC(=O)O1,,0,0.45409765405139635,0.45064952224399923,0.9047471762953956,16
CCCCC(COC(=O)c1ccc(cc1)C(=O)OCC(CCCC)CC)CC,,0,1.0000000000000002,0.0,1.0000000000000002,10
ClCC[N+](C)(C)C,,0,0.5207087984960383,0.4792912015039618,1.0000000000000002,2
O=C1C=CC(=O)C(=C1)C,,0,0.5769856931576093,0.24797424929800624,0.8249599424556154,34
CCNC(=O)NC(=O)/C(=N/OC)/C#N,,1,0.0,0.764844419592716,0.764844419592716,4
CC(=O)Nc1cnc2c(c1)cccc2,,1,0.0,0.9597522792474672,0.9597522792474672,2
CCCCCC[N+](=O)[O-],,0,0.47406289364588894,0.43258168713634054,0.9066445807822294,27
CCc1cc(cc(c1c1c(O)n2n(c1=O)CCOCC2)CC)C(=O)O,,0,0.8539017422885822,0.0,0.8539017422885822,2
CCCCOC(=O)CCC,,0,0.9532221867277724,0.0,0.9532221867277724,3
c1cc2cc3ccc4c(c3c3c2c(c1)[C@H]1O[C@@H]31)cccc4,,1,0.0,1.0,1.0,15
Cc1cn2c(s1)nc(c2[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.905952984276326,0.905952984276326,5
ClN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,,1,0.0,1.0,1.0,6
COc1cc(OC)c2c(c1)oc1c(c2=O)cc(cc1)OC,,1,0.1986508831576277,0.6478236293901919,0.8464745125478195,4
[O-][N+](=O)c1ccccc1C,,0,0.6087494145521518,0.30904479505462495,0.9177942096067768,3
OC(=O)C(Cc1cc(c(cc1Cl)F)n1ncn(c1=O)C(F)F)Cl,,0,0.9376608399093813,0.0,0.9376608399093813,8
C[N+](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccccc2)C=C1)C,,1,0.18994438941458505,0.7745356016371246,0.9644799910517098,5
COP(=O)(NC(=O)C)SC,,0,0.5298926456092983,0.4701073543907017,1.0,6
[O-][N+](=O)c1c(nc2n1CCS2)c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.9397632755121238,0.9397632755121238,5
O=NN1CCC(=O)CC1,,1,0.17365772907937085,0.6814006646624159,0.8550583937417867,5
C1=COc2c(C=C1)c1ccccc1c1c2cc2ccccc2c1,,1,0.11261067616303945,0.8837165993845832,0.9963272755476228,314
ClCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,,1,0.2784629667300455,0.6691457416310559,0.9476087083611013,17
CCNc1ccccc1,,0,0.6143779544402425,0.2858578378893668,0.9002357923296092,51
CCCCCCCOc1ccccc1NC(=O)OCCN1CCCCC1.Cl,,0,1.0000000000000002,0.0,1.0000000000000002,5
NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-],,1,0.0,0.7588094971516888,0.7588094971516888,2
C1CCCCNC1,,0,0.6937930823065752,0.20933010558243964,0.9031231878890149,88
Cl[C@H]1C=C[C@@H]2[C@@H]1[C@@]1(Cl)C(=C([C@@]2(C1(Cl)Cl)Cl)Cl)Cl,,0,0.9181269525367047,0.0,0.9181269525367047,2
Fc1ccc(c2c1nccc2)F,,1,0.0,0.9087650878052661,0.9087650878052662,3
CN1[C@@H](CSCC(F)(F)F)Nc2c(S1(=O)=O)cc(c(c2)Cl)S(=O)(=O)N,,0,0.48497830396142055,0.2455241810445841,0.7305024850060047,3
BrC[C@H]1CO1,,1,0.0,0.9369618768930241,0.936961876893024,3
O[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C,,0,1.0000000000000002,0.0,1.0000000000000002,4
COc1c2ccccc2[n+](c2c1cco2)[O-],,1,0.33064577234708137,0.5502210886169667,0.880866860964048,5
NC(=O)c1cccnc1,,0,0.9303518826151385,0.0,0.9303518826151385,3
Nc1cc(ccc1c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-],,1,0.0,0.7658618250401554,0.7658618250401553,9
CCCCC=C,,0,0.9226867964740534,0.0,0.9226867964740534,2
O=C(c1ccc(cc1)Cl)NCOC(=O)C,,,,,,0
COc1cc(c(c(c1)c1cc(OC)cc(c1O)C(C)(C)C)O)C(C)(C)C,,0,0.8504364857157886,0.0,0.8504364857157886,5
[O-][N+](=O)c1cccc(c1N)N,,0,0.48403546381603124,0.46632640707525214,0.9503618708912834,4
[O-][N+](=O)c1cnc(s1)NC(=O)NCC,,1,0.0,0.8890341687309824,0.8890341687309825,2
[O-][N+](=O)c1cccc2c1cc([N+](=O)[O-])c(c2)[N+](=O)[O-],,1,0.0,0.9180998858661358,0.9180998858661358,20
CC(c1ccc(c(c1)O)C)C,,0,0.7341602709252543,0.07637542569098553,0.8105356966162397,10
OS(=O)(=O)c1cccc2c1nccc2,,0,0.6030124165775426,0.3076562784027227,0.9106686949802651,9
OC[C@H]1O[C@@H](On2nc(c(c2)C(=O)Nc2ccccc2c2cc(F)c(c(c2)F)F)C(F)F)[C@@H]([C@H]([C@@H]1O)O)O,,1,0.312564128646833,0.5411203511871429,0.8536844798339758,97
Cc1cc(O)c(c(=O)o1)C(=O)C.[Na+],,0,1.0,0.0,1.0,3
Cl[C@@H]1[C@H](Cl)[C@H](Cl)[C@H]([C@H]([C@H]1Cl)Cl)Cl,,0,0.737737810472877,0.0,0.737737810472877,3
CNC(=O)ON(C(=O)NC)C(=O)C,,1,0.2171316415540163,0.7171202093730924,0.9342518509271088,5
Clc1cccc(c1)Cl,,0,0.7880953316013385,0.08414548462767577,0.8722408162290143,20
c1ccc2c(c1)c1ccc3c(c1cc2)cccc3,,1,0.09499660078582668,0.8662657734888971,0.9612623742747238,10
Cc1cccc(c1)O,,0,0.4732075250750191,0.4623217406325799,0.935529265707599,2
O[C@@H]1Cc2c3c1ccc1c3c3c(c2)cccc3cc1,,1,0.11035904571899852,0.7762729581952701,0.8866320039142688,296
O=C1C(=O)[C@]2(C([C@@H]1CC2)(C)C)C,,0,1.0,0.0,1.0,2
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C=O,,0,0.9316923769310609,0.0,0.9316923769310609,3
O=NN(C(C(=O)O)C)CC1(O)CCC(C(C1O)O)O,,0,0.9690239416229495,0.0,0.9690239416229495,3
CN(c1ccc(cc1)N=Nc1ccc(cc1)N(C)C)C,,1,0.29053101852517427,0.7094689814748255,0.9999999999999998,25
Cc1cc2c(c3c1cccc3)ccc1c2cccc1,,1,0.1149754334590449,0.8704160545937656,0.9853914880528105,42
OC(=O)C(CC(=O)c1cccc(c1N)O)N,,0,1.0,0.0,1.0,2
O=C(N[C@H](C(=O)NCC(=O)O)CS/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/Cl)CC[C@@H](C(=O)O)N,,1,0.441502362031808,0.5152925438653196,0.9567949058971275,23
OC(=O)/C=C/C(=O)O,,0,1.0,0.0,1.0,6
ClC(=C(c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)Cl)Cl,,0,0.7770801900169362,0.189443607213002,0.9665237972299381,5
c1ccc2c(c1)cc1c(c2)c2cnccc2cc1,,1,0.0,0.9895563518361727,0.9895563518361727,9
COc1c2oc(=O)ccc2cc2c1occ2,,0,0.696767623191193,0.16964285393493397,0.866410477126127,5
[O-][N+](=O)c1ccc(cc1)/C=C/c1ccccc1,,1,0.0,0.9410240846542322,0.9410240846542322,3
O=C1CCCC(C1)NC(=O)N1C(=O)SC(C1C)c1ccc(cc1)Cl,,0,0.934307470058279,0.0,0.9343074700582791,3
ONc1ncnc2c1nc[nH]2,,1,0.0,0.9726128966254551,0.9726128966254551,2
c1ccc2c(c1)cc1c3c2cnc2c3c(cc1)ccc2,,1,0.0,0.9843393051185539,0.9843393051185539,12
OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2N,,1,0.456506193623704,0.45757588658878856,0.9140820802124926,2
Oc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)O,,1,0.3942063206860303,0.5131448016291896,0.9073511223152199,20
O[C@H](COC(=O)C(=C)C)COc1ccc(cc1)C(c1ccc(cc1)OC[C@@H](COC(=O)C(=C)C)O)(C)C,,0,0.8914513211250703,0.10854867887492972,1.0,36
c1ccc(cc1)N(c1ccccc1)c1ccccc1,,0,0.7441321035240405,0.161518036849562,0.9056501403736024,11
c1ccc(cc1)c1ccc(cc1)c1ccccc1,,1,0.2870723580543026,0.6736199754534447,0.9606923335077472,55
CCCCOC(=O)c1ccccc1N,,0,0.8583209565068912,0.0,0.8583209565068912,6
CCC/C=C/C=O,,1,0.0,0.9540109225464398,0.9540109225464399,3
COc1cc(OC)c2c(c1)c1c3OCOc3cc(c1c(c2)[N+](=O)[O-])C(=O)O,,1,0.4734992024251351,0.47412048726963263,0.9476196896947677,2
O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)ccc1c2c(C)cc2c1cccc2C,,1,0.19258548461669311,0.8074145153833069,1.0,21
O=CC=CNCCCCC(C(=O)O)N,,0,0.6550252630675352,0.1568026329301953,0.8118278959977305,5
CCCCCCCCn1sccc1=O,,0,0.7183510185250954,0.09291625528399605,0.8112672738090915,17
COC(=O)[C@@H](c1ccccc1)[C@H]1CCCCN1,,,,,,0
COc1cc(C=C)ccc1O,,0,0.39479906507283435,0.38536660246141874,0.7801656675342531,18
N[C@H](C(=O)O)CSCc1ccccc1,,0,0.7659616348854412,0.0,0.7659616348854412,4
OCC(C(CO)O)O,,0,0.5880587751615237,0.41194122483847606,0.9999999999999998,52
OC(=O)C1NC(Cc2ccccc2O)c2c(C1)c1ccccc1[nH]2,,0,0.8921172195498014,0.0,0.8921172195498014,5
OCC(=O)C1(O)CCC2C1(C)CC(=O)C1C2CCC2=CC(=O)C=CC12C,,0,0.9765802520331034,0.0,0.9765802520331034,3
On1nnc2c1cccc2.O,,0,1.0000000000000002,0.0,1.0000000000000002,2
Cc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],,1,0.30235762030780977,0.5854966397190497,0.8878542600268595,6
Clc1cc(Cl)c(c(c1Cl)Cl)Cl,,0,0.7053164341215713,0.13630767548071376,0.8416241096022852,12
OC(=O)[C@H](O)C.CCOc1ccc2c(c1)c(N)c1c(n2)cc(cc1)N,,1,0.0,1.0,1.0,6
CN(C)C,,0,0.6163318879364234,0.3152895491645696,0.9316214371009929,3
Cc1ccc(c(c1)C)N=Nc1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O,,1,0.3246614948921709,0.675338505107829,1.0,3
O=C1C[C@]2([C@@H]([C@@H]1C)C2)C(C)C,,0,0.9999999999999997,0.0,0.9999999999999998,8
CCSCCSP(=S)(OC)OC,,0,0.5494133072062286,0.3257322337768872,0.8751455409831158,10
OC(=O)COc1ccc(cc1Cl)Cl,,0,1.0,0.0,1.0,7
OC(=O)CS.[Na+],,0,0.5539171693603226,0.44608283063967724,1.0,115
COCCCN,,0,0.9277531192665881,0.0,0.9277531192665882,3
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NC,,1,0.0,0.9217190813031414,0.9217190813031414,20
[O-][N+](=O)c1c(C)c([N+](=O)[O-])c(c(c1C(C)(C)C)[N+](=O)[O-])C,,0,0.7934788037925593,0.0,0.7934788037925592,2
OC(=O)/C=C/c1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,,0,0.9308169118306946,0.0,0.9308169118306947,7
Nc1ccc(c(c1)Cl)Cl,,0,0.7102901147076891,0.23869198884935985,0.9489821035570489,4
Nc1cc2nc3ccccc3nc2cc1N,,1,0.0,0.9127347629299761,0.9127347629299761,3
Cn1cnc2c1c(=O)n(C)c(=O)n2C,,0,0.5657437200280622,0.3321046302332074,0.8978483502612695,5
CC(=O)c1ccncc1,,0,0.7282101902185619,0.12081305428657718,0.8490232445051391,64
[O-][N+](=O)c1cccc2c1c1ccccc1o2,,1,0.10667109764577544,0.8517733952383271,0.9584444928841024,25
CC(Cl)(Cl)C,,0,0.63659369916119,0.27590967086912466,0.9125033700303147,23
COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@@]1(O)CC)O[C@@H]1C[C@H](N)[C@H]([C@@H](O1)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O,,1,0.03130714935004102,0.9486776749011551,0.9799848242511959,31
ON1C(=O)CCC1=O,,0,0.5410388156937427,0.25552246814579227,0.796561283839535,22
CCCCCCCC(=O)Cl,,0,0.6869131974550416,0.19602327574929612,0.8829364732043378,89
N#CCC[C@H](C#N)C,,0,0.4798492794763516,0.3433535036842108,0.8232027831605624,48
[O-][N+](=O)c1cc2c(N)snc2cc1,,1,0.08398907880557058,0.7397794372215141,0.8237685160270847,19
NCCNCC,,0,0.9521679095594824,0.0,0.9521679095594824,2
O=C1NC(=O)N[C@@]1(C)c1ccccc1,,,,,,0
O=CCC(c1ccc(cc1)C(C)(C)C)C,,0,0.7322422929500191,0.0,0.7322422929500191,2
[O-][N+](=O)c1cc2cccc(c2c2c1cccc2)[N+](=O)[O-],,1,0.0,0.9729378395506403,0.9729378395506403,6
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,,1,0.3340941413419731,0.5128161134204235,0.8469102547623966,5
Cc1cccc2-c3c(C(c12)C)cccc3,,1,0.0,1.0,1.0,5
[N-]=[N+]=NCC(C(=O)O)(N)C,,1,0.0,0.9076039473274073,0.9076039473274073,2
Oc1c(O)cc(c2c1C(=O)c1ccccc1C2=O)O,,1,0.0,0.940209736492184,0.940209736492184,4
FC(C(F)(F)F)(Cl)F,,0,0.9718465759349763,0.0,0.9718465759349763,3
ClCc1cccc2-c3c4c(-c12)cccc4ccc3,,1,0.0,0.983248131319958,0.9832481313199579,5
COC1=CC=CC=CC1,,0,0.5859917644778886,0.22889661905797473,0.8148883835358632,14
[O-][N+](=O)c1cc(ccc1Cl)NS(=O)(=O)c1cccc2c1nccc2,,0,0.9594057342149904,0.0,0.9594057342149905,11
COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1cncc2)C,,1,0.0,0.9719018481485694,0.9719018481485694,2
CC(=O)N(c1ccc(c(c1)Cl)Cl)O,,0,0.9312574421334985,0.0,0.9312574421334985,8
OC(=O)C(=O)Nc1cccc(c1)c1nnn[nH]1,,,,,0.925093959260404,1
COC(=O)C12Oc3ccc(c(c3C(=C2C(=O)CC(C1O)C)O)O)c1ccc2c(c1O)C(=C1C(O2)(C(=O)OC)C(O)C(CC1=O)C)O,,0,0.5373490680250805,0.4598190841787208,0.9971681522038013,133
CC(CC(=O)O[C@H]1C[C@@]2(OC(=O)C)[C@@H](C=C1C)O[C@@H]1[C@]3([C@@]2(C)[C@H](OC(=O)C)[C@H]1O)OC3)C,,0,0.6334043542002644,0.34124510306340095,0.9746494572636655,3
OC(=O)CCc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,,0,0.9747538638206361,0.0,0.9747538638206361,2
CC1CCN(CC1)N=O,,1,0.2609267010191893,0.6558620523762868,0.9167887533954762,14
Cc1ccc(c(c1)S(=O)(=O)O)/N=N/c1c(O)c(cc2c1cccc2)C(=O)O.[Na+].[Na+],,0,0.9999999999999999,0.0,0.9999999999999999,2
Cc1cnc2c(n1)c1nc(n(c1cc2C)C)N,,1,0.0,0.9530930778170927,0.9530930778170927,13
Cc1cccc(c1)N.Cl,,0,0.6763793073116576,0.3236206926883424,1.0,3
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,,0,0.9999999999999998,0.0,0.9999999999999999,5
O=CNc1ccccc1,,1,0.3977231031840177,0.4401890528840515,0.8379121560680692,32
O[C@H]1CC(=C[C@H]([C@@H]1O)O)C(=O)O,,0,0.7268447826172395,0.18093198527229704,0.9077767678895365,19
OC(=O)C[N+](C)(C)C,,0,0.7456601499920555,0.180156628751942,0.9258167787439976,21
C[C@H]1CS1,,0,0.5104537266956334,0.48954627330436684,1.0000000000000002,4
O=NN(N(C(=O)/C(=N/O)/C(=O)C)c1ccccc1)C,,,,,1.0000000000000002,1
ClC1c2cc3ccccc3c3c2c2c1cccc2cc3,,1,0.0,0.926261998692518,0.926261998692518,3
O=c1[nH]c(=O)[nH]nc1C(C)(C)C,,,,,,0
C=CCOC(=O)COCCC(C)C,,0,0.7541391904409183,0.08859429811945474,0.8427334885603731,18
CC([N+](=O)[O-])C,,1,0.37114021617262455,0.5542405676356046,0.925380783808229,5
[O-][N+](=O)c1ccc(c(c1)Cl)N,,1,0.0,0.9521920564114297,0.9521920564114297,3
CCOc1ccc(cc1)NC(=O)N,,1,0.18966589449027038,0.5920566809347111,0.7817225754249815,4
CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,,,,,0.7862095635167513,1
Oc1ccc2c(c1O)c(C)c1c(c2)c2ccccc2cc1,,1,0.13487298160935815,0.75902573776823,0.8938987193775882,273
CCOCn1c(=O)n(cc(c1=O)F)C(=O)c1cccc(c1)C(=O)Oc1nc(ccc1C#N)OC(=O)c1ccccc1,,0,0.5265225639192157,0.4691348416507061,0.995657405569922,91
COc1ccc2c(c1)nc1c(c2OC)cco1,,1,0.14458199844775496,0.7124277133435803,0.8570097117913353,6
[O-][N+](=O)c1c2ccccc2cc2c1cccc2,,1,0.30471635190726065,0.544635138825116,0.8493514907323767,6
O=CN(c1ccc(c(c1)Cl)Cl)O,,0,0.7970651526929542,0.0,0.7970651526929542,5
CC(=O)Nc1ccc2-c3c(Cc2c1)cccc3,,1,0.14439880118406626,0.7998051817450404,0.9442039829291067,13
c1ccc(cc1)CNc1ncnc2c1[nH]cn2,,1,0.42161306061373127,0.5597254168350382,0.9813384774487695,5
O=C(C(=C)C)OCCOC(=O)C(=C)C,,0,0.8645614895376531,0.0,0.8645614895376531,6
CCc1cccc(c1N)CC,,1,0.3024382976410887,0.5297543326628533,0.832192630303942,11
c1cc2ccc3c4c2c(c1)cc1c4c2c(c3)cccc2cc1,,1,0.0,0.9791171937015236,0.9791171937015236,12
CCOCCOCC,,0,0.7246784928927658,0.19287198921080756,0.9175504821035733,62
CC(=O)Nc1nc(NC(=O)C)nc(n1)c1ccc(o1)[N+](=O)[O-],,,,,0.70007291268775,1
O=C([C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CS(=O)(=O)C(C)(C)C)Cc1ccccc1)N[C@H]([C@H]([C@H](C1CC1)O)O)CC1CCCCC1,,0,0.6503155115825376,0.34968448841746225,1.0,182
N#Cc1ccc2c(c1)n(C)c(n2)N,,1,0.0,0.9052471228253651,0.9052471228253651,2
COc1cc(ccc1OC)c1nc(c([nH]1)c1ccccc1)c1ccccc1,,1,0.0,0.9507053805558809,0.9507053805558809,3
O=NN(Cc1cccc(c1)C#N)C,,1,0.15429410849263175,0.7346869190809395,0.8889810275735713,6
CN(c1ccc(cc1)N=Nc1ccc(cc1)N(C(=O)C)C)C(=O)C,,1,0.24680831736517708,0.7531916826348228,1.0,13
O=C(C(Br)C)NC(C)(C)C,,0,0.6978639791296987,0.11298487744247962,0.8108488565721783,7
CN(C(=O)NC)N=O,,1,0.3951089069278256,0.45524839201542444,0.8503572989432501,64
OCCN(c1ccc(c(c1)C)N=Nc1ccc(cc1)N)CCO,,0,0.7223207124445767,0.16264477316490544,0.8849654856094823,5
Clc1ccc2c(c1)c1ccccc1o2,,0,0.44643874255447524,0.42499398927123805,0.8714327318257133,10
O=C(c1ccccc1)/C=C/c1ccccc1,,0,0.6502574170391663,0.23256577732886946,0.8828231943680357,22
CCNC(=S)NCC,,0,0.5502223644948979,0.2444666405868636,0.7946890050817614,29
CCOC(=O)CNC(=O)CBr,,1,0.0,0.9052739806678457,0.9052739806678457,2
OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3(O4)CCC(CO3)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)OC1OC(C)C(C(C1O)O)O,,0,0.7634517777931531,0.2319016974291903,0.9953534752223433,21
COC(=C1C(=NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OCC(=O)C)C)C)O,,0,0.9237665241542462,0.0,0.9237665241542462,2
O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,,0,0.5024836751614788,0.4082819731972504,0.9107656483587293,2
[O-][N+](=O)c1ccc(cc1)n1cnc2c1ncnc2N,,1,0.0,0.9405145662062461,0.940514566206246,2
O=NN(Cc1ccccc1)C,,1,0.2948230954041335,0.5972143000679488,0.8920373954720824,18
COc1cc2oc(c3ccc(cc3)O)c(c(=O)c2cc1OC)O,,1,0.31963167965253986,0.5259093067938335,0.8455409864463733,8
CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O,,1,0.0,1.0,1.0,2
O=C1OC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)Cl)C,,0,1.0000000000000002,0.0,1.0000000000000002,6
Cc1ccc2-c3c([C@H](c2c1)C)cccc3,,1,0.0,0.9055585113265829,0.9055585113265829,2
c1ccc2c(c1)c1ccc3c4c1c(c2)C1OC1c4ccc3,,1,0.0,0.9956922931607084,0.9956922931607083,28
[O-][N+](=O)c1ccc(cc1)O[C@@H]1OC1,,1,0.0,0.8636240542650024,0.8636240542650025,3
C=COC(=O)C=C,,0,0.5081985730383449,0.4465998032906519,0.9547983763289968,63
CC(=O)N,,0,0.9557006639920014,0.0,0.9557006639920014,2
Cc1cccc2c1ccc1c2cccc1,,1,0.1461189662820435,0.8284838225408948,0.9746027888229383,7
Cc1cc(N)c(cc1N)C,,1,0.464336059192737,0.474255471318181,0.938591530510918,2
Clc1ccc(c(c1)C(=O)O)Cl,,0,0.9366514438871871,0.0,0.9366514438871872,3
CC(c1cc(Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)cc(c1O)C(C)(C)C)(C)C,,0,0.9186128394832715,0.0,0.9186128394832715,2
OC(=O)c1cc2ccccc2cc1O,,0,0.368064950450265,0.3645117235370499,0.732576673987315,2
OC(=O)C(c1ccc(cc1Cl)Cl)Cn1cncn1,,,,,0.8211596129135612,1
Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])c1ccccc1,,1,0.0,0.8417063127778524,0.8417063127778524,8
SCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O,,0,1.0000000000000002,0.0,1.0000000000000002,3
CN([P+](N(C)C)(N(C)C)On1nnc2c1cccc2)C,,,,,,0
O=Cc1ccc(cc1)[N+](=O)[O-],,1,0.06624937610317531,0.8369315466584346,0.90318092276161,16
Oc1cccc(c1)[N+](=O)[O-],,1,0.3928432818359822,0.5312498767380619,0.9240931585740442,54
Nc1ccc(cc1)Cl.Cl,,1,0.48989050515854865,0.5101094948414516,1.0000000000000002,4
Clc1cnc(c(c1)Cl)Oc1ccc(cc1)Oc1ncc(cc1Cl)Cl,,,,,,0
CN(CCC=C1c2ccccc2CCc2c1cccc2)C,,0,0.5160113637777778,0.4212553887601239,0.9372667525379017,21
O[C@@H](COc1ccc(cc1)NC(=O)C)CNC(C)C,,0,0.9408332218003861,0.059166778199613974,1.0,16
CCCCOC(=O)C,,0,0.5721076423036559,0.33399489768549423,0.90610253998915,150
O=CC(=C(C)C)Cl,,0,0.5018418957356824,0.3993112434337057,0.901153139169388,77
OC[C@H]1O[C@@H](Oc2ccc(c3c2C(=O)c2ccccc2C3=O)O)[C@@H]([C@H]([C@@H]1O)O)O,,1,0.1624301447819289,0.8252416770584727,0.9876718218404016,6
Cc1ccc(cc1)O,,0,0.5137031685378122,0.37662468071467803,0.8903278492524901,40
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Cl,,1,0.0,0.9472193344663639,0.9472193344663639,3
CC[C@@H](NCCN[C@@H](CO)CC)CO,,0,0.7133734555445829,0.28662654445541724,1.0,11
CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,,0,0.7759627087901894,0.0,0.7759627087901894,3
OC1c2cc3ccc4c5c3c(c2C(C(C1O)S(=O)(=O)O)O)ccc5ccc4,,1,0.20316719074174402,0.5607258113162965,0.7638930020580404,30
Oc1ccc(cc1O)C(C)(C)C,,0,0.7352891285929676,0.0,0.7352891285929676,4
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(O)nc(n2)N,,0,0.9555573462915091,0.0,0.9555573462915091,2
COc1cc2cccnc2c(c1)[N+](=O)[O-],,,,,0.7114172968217388,1
O=NN(c1ccncc1)C,,0,0.5967221753373345,0.289823002201669,0.8865451775390036,22
c1ccc2-c3cc4ccccc4cc3[C@@H]3[C@H](c2c1)N3,,1,0.0,1.0,1.0,16
COC(=O)C1=C(C)NC(=C([C@@H]1c1cccc(c1)[N+](=O)[O-])C(=O)OC/C=C/c1ccccc1)C,,0,0.4754329767397135,0.46378994127886736,0.9392229180185808,28
CN(c1ccc(cc1)N=Nc1ccc2c(c1)cn[nH]2)C,,1,0.0,1.0,1.0,3
COc1cc(N)ccc1N,,1,0.0,0.9306293833687335,0.9306293833687335,2
Nc1ccc2c(c1)cccc2,,1,0.0,0.9149548473402733,0.9149548473402733,2
Oc1cc(=O)[nH]c(n1)N,,0,0.5316293313466424,0.26484755129148985,0.7964768826381322,24
CCN(c1ccc(cc1)[N+]#N)CC,,1,0.2876190496512009,0.645362344729243,0.9329813943804438,6
CCOc1nc(NC)nc(n1)N,,0,0.893042569993261,0.0,0.893042569993261,11
O=C(c1cccc(c1)C(=O)OC[C@@H]1OC1)OC[C@@H]1OC1,,,,,0.7696246678222645,1
c1cc2ccc3c4c2c(c1)ccc4ccc3[C@H]1OC1,,1,0.0,0.9435884889334205,0.9435884889334206,4
ClCCBr,,1,0.31178667586068426,0.6380261890730085,0.9498128649336928,3
[O-][N+](=O)c1cccc2c1nccc2,,1,0.0,0.9716872535557854,0.9716872535557854,2
OP(=O)(O)O.OP(=O)(O)O.CCN(CCC[C@H](Nc1ccnc2c1ccc(c2)Cl)C)CC,,1,0.0,1.0,1.0,3
Nc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N,,1,0.05609803521134393,0.7625111327349017,0.8186091679462456,14
Cc1cccc2c1cccn2,,1,0.3167112276495645,0.6759146441456858,0.9926258717952503,3
CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,,0,0.7566276833072408,0.0,0.7566276833072408,5
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc([N+](=O)[O-])c2c1cccc2,,1,0.0,0.9244590988069922,0.9244590988069923,4
CN1CC(CC2C1Cc1c[nH]c3c1c2ccc3)C(=O)NC1(OC2(N(C1=O)C(Cc1ccccc1)C(=O)N1C2CCC1)O)C(C)C,,0,0.9785165286950209,0.0,0.9785165286950209,4
CCCCOCCOCCOCc1cc2OCOc2cc1CCC,,0,0.48267222769127344,0.28524244468722415,0.7679146723784975,8
Nc1ccc(c(c1)Cl)C,,1,0.3637721464933533,0.6362278535066467,1.0,43
O=C(c1ccccc1)/C=C/c1ccc(cc1)[N+](=O)[O-],,0,0.47016279003850053,0.4672974427392785,0.937460232777779,4
CCCCCCCCOP(=O)(OCCCCCCCC)OCCCCCCCC,,0,0.9382599700036754,0.0,0.9382599700036754,2
O=CN(c1cccc(c1)Cl)O,,0,0.662859317561465,0.2218197349864252,0.8846790525478903,8
Nc1ccc2c(c1N=Nc1ccc(cc1S(=O)(=O)O)[N+](=O)[O-])c(O)cc(c2)S(=O)(=O)O,,0,0.5073058743391405,0.4926941256608593,0.9999999999999999,60
NCCc1c[nH]cn1,,0,0.5539094228592023,0.2538364942797298,0.8077459171389322,32
C1COCCO[C@@H]2CCCC[C@H]2OCCOCCOCCO[C@H]2[C@H](OCCO1)CCCC2,,0,0.9999999999999998,0.0,0.9999999999999999,5
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,,0,0.9474183589309407,0.0,0.9474183589309407,4
Fc1ccc2-c3c(-c4c2c1ccc4)c1ccccc1cc3,,1,0.24149882115775606,0.7583312054736593,0.9998300266314154,12
C[C@H](CN(C[C@H](O)C)C[C@H](O)C)O.OC(=O)COc1ccc(cc1Cl)Cl,,0,0.8292365976506816,0.1707634023493184,1.0,12
ClCC(=O)c1ccccc1,,0,0.46896748701947855,0.41296077934925296,0.8819282663687316,28
[O-][N+](=O)c1cccc2c1csn2,,1,0.0,0.9691326416145382,0.9691326416145382,2
CCCCCCC(=O)O[C@@]1(C#C)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12,,0,1.0000000000000002,0.0,1.0000000000000002,7
ClCN1C(=O)c2c(C1=O)cc(cc2)[N+](=O)[O-],,,,,,0
OCCOCCOC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C,,0,0.6345851428467555,0.31774439042685804,0.9523295332736135,15
NC(=O)c1cccc(c1)[N+](=O)[O-],,1,0.14203676597372242,0.7752875531710309,0.9173243191447533,44
O=C1CCCN1c1ncc(s1)[N+](=O)[O-],,1,0.0,0.9044920923090994,0.9044920923090993,3
[O-][N+](=O)c1ccc(o1)c1cscn1,,1,0.0,0.7543100212693921,0.7543100212693921,5
Nc1ccc2c(n1)n1cccc(c1n2)C,,1,0.08586679794567838,0.8200421903848402,0.9059089883305187,31
Oc1cc2c3c4c1cccc4ccc3cc1c2cccc1,,1,0.13069341032913429,0.8690074538063323,0.9997008641354667,46
CC(=O)ON(c1ccc(cc1)Oc1ccc(cc1)NC(=O)C)C(=O)C,,1,0.32716737584186134,0.47988826254550465,0.8070556383873659,5
C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@@H](OC1=O)CC3,,0,0.6651239703220625,0.3217240620362796,0.9868480323583423,3
OCc1ccc2c3c1ccc1c3c(cc2)ccc1,,1,0.0,0.9183190917927424,0.9183190917927425,5
O=C(c1ccccc1)Nc1cccc2c1C(=O)c1c(C2=O)c(Cl)ccc1,,1,0.3668334066027748,0.49066372589019847,0.8574971324929732,10
ONc1cc(C)ccc1C,,1,0.0,0.9383374288786498,0.9383374288786498,2
OC(=O)c1ccc(cc1)C(=O)O,,0,0.5447110233510135,0.342130042035233,0.8868410653862465,13
c1ccc2c(c1)ccc1c2c2CCCc2cc1,,1,0.11416335304958616,0.8049463247780028,0.9191096778275889,224
CC(=O)c1ccc(c(c1Cl)Cl)Cl,,0,0.5863667405358729,0.22583801487742677,0.8122047554132997,11
COCCOCCO,,0,0.9379948610590517,0.0,0.9379948610590517,2
OC1CCC2(C(C1)CC(=O)C1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,,0,0.6728533656733982,0.32714663432660174,1.0,21
Oc1ccc2-c3c4c(-c2c1)ccc1c4c2c(c3)cccc2cc1,,1,0.12372388579514144,0.8725252301108596,0.996249115906001,25
OC(=O)[C@H](Cc1ccc(c(c1)O)O)N,,0,0.7306455223166706,0.2693544776833295,1.0,4
COc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)C=CO3,,0,0.48300743442779065,0.48197096277359663,0.9649783972013875,8
c1ccc2c(c1)c1ccc3c4c1c(c2)[C@H]1O[C@H]1c4ccc3,,1,0.0,0.9956922931607084,0.9956922931607083,28
Oc1ccc(cc1)Cc1ccccc1O,,0,0.7307376556496711,0.0,0.7307376556496711,2
ON1C(C)(C)C[C@@H](C1(C)C)C(=O)N,,0,1.0,0.0,1.0,3
O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C,,0,0.9531999620389189,0.0,0.9531999620389189,16
CCCCCC[C@@H]1OC1,,1,0.4120480974829512,0.5879519025170488,1.0,5
OCCCO/C=C/C=C/C=C/C=C/C=C/CC,,1,0.06662049294536464,0.892209588564352,0.9588300815097166,14
ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2cccc1)CC,,1,0.0,1.0000000000000002,1.0000000000000002,16
[O-][N+](=O)c1cccc(c1)C(F)(F)F,,0,0.6218858922083738,0.33072151170182973,0.9526074039102036,17
[O-][N+](=O)c1cc(ccc1N=Nc1c(O)ccc2c1cccc2)[N+](=O)[O-],,1,0.23453153004067828,0.6335708968868128,0.8681024269274911,22
CCC(=O)Nc1snc2c1cccc2,,0,0.7653489589788648,0.1429557954447306,0.9083047544235954,18
Oc1cnnc(n1)O,,0,0.9487858852912039,0.0,0.9487858852912039,2
OC[C@H]1CCCO1,,0,0.5454748895899361,0.45452511041006366,0.9999999999999999,162
CCOC(=O)C,,1,0.4603648740737085,0.46260259763700573,0.9229674717107144,2
CCC(c1ccc(cc1)C[N+](C)(C)C)CC(c1cccc(c1)C(CC)C)C,,0,0.8768992699620409,0.0,0.8768992699620409,17
Cc1c2C3OC3c3c(-c2c(c2c1cccc2)C)cccc3,,1,0.0,1.0,1.0,6
Nc1ccc(cc1)Oc1c(Cl)cc(cc1Cl)Cl,,1,0.0,0.7466203881964171,0.7466203881964171,3
Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O,,1,0.0,0.9216395604236941,0.9216395604236941,3
Cc1ccc(cc1)S(=O)(=O)OCC1OC1,,1,0.29230321564564116,0.7076967843543587,0.9999999999999998,3
[O-][N+](=O)c1ccc(cc1C(C)(C)C)c1ccccc1,,1,0.4149592409170558,0.46216077390440924,0.8771200148214651,2
CCCCCCCCCCCCOC[C@@H]1OC1,,0,0.9754328690526988,0.0,0.9754328690526988,4
OCCc1ccccc1,,0,0.5119083004327892,0.39565346835021675,0.9075617687830061,52
CC(CON=O)C,,1,0.0,0.9224285198666498,0.9224285198666498,2
Nc1ccc2c(c1)c1c(C)c3cnccc3c(c1[nH]2)C,,1,0.09039022916501854,0.8033959099130977,0.8937861390781162,49
COCCOCO/N=C\1/[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H]([C@](C2)(C)OC)O)[C@@H](C(=O)O[C@@H]([C@@]([C@@H]([C@@H]1C)O)(C)O)CC)C,,0,1.0000000000000002,0.0,1.0000000000000002,14
O=C1c2cc(ccc2N=C1c1[nH]c2c(c1O)cc(cc2)S(=O)(=O)O)S(=O)(=O)O,,0,0.7038253831668537,0.15787645075790926,0.861701833924763,21
Nc1ccc(c(c1)N)N=Nc1ccccc1,,1,0.0,0.9184057708132985,0.9184057708132985,3
OCc1cc(ccc1O)C(=O)CN(C(C)(C)C)Cc1ccccc1.Cl,,1,0.0,1.0000000000000002,1.0000000000000002,2
C[C@H]1CC[C@H]2[C@@H]([C@@]3([C@@H]1C=CC3=O)C)OC(=O)C2=C,,0,1.0,0.0,1.0,2
COc1ccccc1NC(=O)c1csc(c1)[N+](=O)[O-],,1,0.0,0.9164307488591931,0.9164307488591931,2
O=C(OC(C)(C)C)Sc1nc(C)cc(n1)C,,,,,,0
ClCCN(C(=O)NCC(=O)N)N=O,,1,0.0,0.8804387524624894,0.8804387524624894,10
OCCN(c1ccc(c(c1)C)N=Nc1cccnc1)CCO,,0,0.6545221802052814,0.27340398448097003,0.9279261646862514,6
OCC1OC(OC2C(OC(C(C2O)O)C(=O)O)OC2CCC3(C(C2(C)CO)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2O)C)C)C)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O,,0,0.64787416072425,0.3410298867011014,0.9889040474253513,17
CCCOO,,0,0.4679138054410332,0.46488751261510813,0.9328013180561413,4
CC1OC(=O)c2c(C1)ccc(c2O)C(=O)NC(C(=O)O)Cc1ccccc1,,0,1.0,0.0,1.0,2
O[C@H]1O[C@@H](O)[C@]2([C@H](C1)[C@@H](C)C[C@@H]1[C@H](C2)C(=C)C(=O)O1)C,,0,0.6696126680102965,0.21955628617383086,0.8891689541841273,17
Cc1ccc(c(c1)C(=O)O)/N=C/c1cccc2c1nccc2,,,,,,0
N#Cc1ccc(cc1)C,,0,0.5661759363390321,0.32749888195965193,0.8936748182986839,11
N#Cc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.9550560731219652,0.9550560731219653,3
Cc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(O)ccc2c1cccc2,,0,0.925213195583299,0.0,0.925213195583299,3
COc1cc(OC)nc(n1)Oc1cccc(c1C(=O)O)Oc1nc(OC)c(c(n1)OC)O,,0,0.9468856697441286,0.0,0.9468856697441286,6
Clc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Cl,,0,0.7550055793862979,0.0,0.7550055793862979,3
OCCOCCOCCO,,0,0.6203332568082363,0.3269714715154662,0.9473047283237024,34
Nc1ccc2c(c1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1cc(c3c(c1N)cccc3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O,,1,0.12417514106736056,0.8400017125628063,0.964176853630167,23
Oc1ncc(cc1S(=O)(=O)C)C(F)(F)F,,0,0.8033378445717008,0.0,0.8033378445717008,7
COc1ccc2c(-c3nccc4c3c(C2=O)c(OC)c(c4)OC)c1,,1,0.31896905151607163,0.6687773317074017,0.9877463832234733,3
Clc1ccc(c(c1)C(=O)Nc1ccc(cc1Cl)[N+](=O)[O-])O,,1,0.12808140689038863,0.6417633680803151,0.7698447749707038,12
Nc1ccc(cc1Cl)Cc1cc(O)c(c(c1)Cl)N,,1,0.12451759484750506,0.7194642812364636,0.8439818760839686,7
Cc1ccc2c(c1)c(ccc2)[N+](=O)[O-],,1,0.0,0.9316585096606216,0.9316585096606216,2
O=c1cc(C)c2c(o1)c1CCCN3c1c(c2)CCC3,,1,0.43811103047246774,0.48131397017346733,0.919425000645935,2
N#N=Nc1nc2c(n1C)c1ccccc1cc2,,1,0.0,0.957163698519336,0.957163698519336,2
OC(=O)c1ccccc1.[Na+],,0,1.0,0.0,1.0,3
N#Cc1nn(c(c1S(=O)(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,,0,0.9859361614989832,0.0,0.9859361614989832,3
N#C/C(=C\C(C(C(c1ccc(c(c1)Cl)Cl)C#N)c1ccccc1)C)/c1ccc(c(c1)Cl)Cl,,0,0.8727141837906243,0.0,0.8727141837906243,9
Cc1cc(cc(c1)C(=O)O)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)C(O)CCO2,,0,0.567798818706164,0.38098078081073206,0.948779599516896,61
N#CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],,1,0.0,0.7642204875239564,0.7642204875239564,2
Sc1ccc(cc1)[N+](=O)[O-],,1,0.1011272607984298,0.7136597834362628,0.8147870442346925,9
Nc1ccc2-c3c(Cc2c1)cccc3,,1,0.03298949920080578,0.8824479088452644,0.9154374080460702,26
ClCCN(C(=O)NC1CCC(CC1)C)N=O,,1,0.0,1.0000000000000002,1.0000000000000002,2
COC(=O)c1cccc2c1c(=O)c1c(o2)c2c(cc1OC)O[C@H]1[C@H]2C=CO1,,1,0.0,0.9207282614612623,0.9207282614612623,3
CCOC(=O)c1ccccc1N,,0,0.48860648890810715,0.3419375374106019,0.8305440263187092,7
CC(S)C,,1,0.3113008870456761,0.649002791496403,0.9603036785420791,3
OC(=O)c1cccc2c1snn2,,0,0.737472517366566,0.15589356221323483,0.8933660795798009,22
Clc1cccc2c1cc1ccccc1c2,,1,0.12347886365834895,0.7872637415541578,0.9107426052125068,101
CN(/N=N/c1ccc(cc1)Br)C,,1,0.0,1.0,1.0,3
CC(=C)[C@@H]1CC=C(C(=O)C1)C,,0,0.9095146948446015,0.0,0.9095146948446015,18
CC(=O)Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NC(=O)C,,,,,,0
O=CNc1ccc(c(c1)S(=O)(=O)NC(=O)Nc1nc(OC)cc(n1)OC)C(=O)N(C)C,,0,0.9330023799694902,0.0,0.9330023799694902,2
OCc1ccc(cc1)OC,,0,0.5225794518376471,0.32947705432387925,0.8520565061615264,10
[O-][N+](=O)c1cn(c(n1)Cl)C[C@@H](COC)O,,,,,0.8255236639910922,1
OC1C=Cc2c(C1O)cc1c(c2)c(C)cc2c1cccc2,,1,0.0,0.9820671307281442,0.9820671307281443,19
CN(CCCN1c2ccccc2Sc2c1cc(Cl)cc2)C,,1,0.3167298439479092,0.5532942437097569,0.8700240876576663,23
[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1,,1,0.03986910714528751,0.9405161059425047,0.9803852130877921,24
CCCCCCCCCCCCCCCCCCO,,0,0.8531321978176104,0.11849576663014696,0.9716279644477573,16
[O-][N+](=O)c1ccc2c(c1)c(/C=N/OCc1cccc(c1)[N+](=O)[O-])c(n2Cc1ccccc1)C,,0,0.5622684644961652,0.4295560470954113,0.9918245115915765,7
OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncn1c2ncc1,,1,0.1410677640908075,0.7289710219548569,0.8700387860456643,6
N#CC1C(=O)NC(=O)C1c1cccc2c1OC(O2)(F)F,,0,0.8040118468150821,0.0,0.8040118468150821,2
CCCCCO,,0,0.745344829289086,0.2130756583579055,0.9584204876469915,9
[O-][N+](=O)c1cc(ccc1O)c1ccc(c(c1)[N+](=O)[O-])O,,1,0.19665637421233764,0.6932389126628233,0.8898952868751611,9
CC(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,,1,0.09530622625616365,0.845609920076118,0.9409161463322816,18
O=C(Nc1ccccc1)CC(=O)C,,0,0.9252817382642516,0.0,0.9252817382642516,5
[O-][N+](=O)c1c2ccccc2c2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-],,1,0.0,0.9992555899951895,0.9992555899951895,12
OCc1ccc2c(c1)nc1c(c2CO)ccc2c1cccc2,,1,0.3037663339650426,0.6198009726319995,0.9235673065970421,3
CCC(=O)C=C,,0,0.58726084663982,0.3186145891510644,0.9058754357908846,165
Fc1c(F)c(F)c(c(c1F)Cl)F,,,,,0.8580055034392777,1
C=Cc1ccc(cc1)N,,0,0.452363638894944,0.4232167463476803,0.8755803852426245,25
ClCSP(=S)(OCC(C)C)OCC(C)C,,0,0.7672103165644174,0.0,0.7672103165644173,4
CC/C=C/CC/C=C/C=O,,0,0.9532430921316857,0.0,0.9532430921316857,3
Clc1ccccc1C(C(C1(Cl)CC1)(Cn1cncn1)O)O,,0,0.7977702249179701,0.0,0.7977702249179701,2
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n(C)ncc1c1nnn(n1)C,,0,0.960692639260881,0.0,0.960692639260881,31
OC(=O)c1ccccc1N,,0,0.7385391313828166,0.23729847677407376,0.9758376081568904,4
OC[C@H]1O[C@H](C[C@H]1O)n1cc(Br)c(=O)[nH]c1=O,,0,0.9234643260075542,0.0,0.9234643260075542,2
NC(=N)S(=O)O,,0,0.6280982255261185,0.26082926184099947,0.8889274873671179,50
OC1C2OC2c2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2,,1,0.12408011675990886,0.8625598333940987,0.9866399501540075,24
[O-][N+](=O)c1cc(cc(c1Cl)[N+](=O)[O-])C(F)(F)F,,1,0.35261948204158483,0.5895302181029209,0.9421497001445057,11
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1ccc2c(c1O)C(=O)c1c(C2=O)cccc1,,1,0.0,0.9609225497038395,0.9609225497038395,5
O=c1n(Cl)c(=O)n(c(=O)n1Cl)Cl,,,,,0.7770356246954787,1
Oc1cc(Cl)cc(c1)Cl,,0,0.9355956510039856,0.0,0.9355956510039856,15
O=c1ccc(c[nH]1)C(F)(F)F,,0,0.4981394647622928,0.4624463869726234,0.9605858517349162,8
COC(=O)[C@@H](NC(=O)C)CSC[C@H](Br)C,,1,0.0,1.0,1.0,3
O=C1CCc2c1c(C)c(C)c1c2ccc2c1cccc2,,1,0.0,0.9488700217531707,0.9488700217531706,5
O=Cc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,,1,0.17705235667371932,0.8229476433262808,1.0000000000000002,28
CN(Cc1ccccc1)C,,0,0.9037318973412076,0.0,0.9037318973412075,2
O=NN(CCN(C)C)C,,1,0.36681143283429296,0.47687265256351535,0.8436840853978084,23
ClCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCl,,1,0.20213059746266543,0.736139211706032,0.9382698091686974,10
CCN(c1ccc(cc1)/N=N/c1ccc(cc1)[N+](=O)[O-])CC,,1,0.0,0.9999999999999999,0.9999999999999999,3
BrCC(=O)c1oc(c(c1Cl)Cl)[N+](=O)[O-],,,,,,0
Fc1ccc(cc1)C(=O)/C=C/c1ccccc1,,0,0.5598819380272126,0.37196498597088423,0.9318469239980968,22
NC(=S)N,,0,0.6407466454302764,0.2493518367485356,0.8900984821788119,28
N#Cc1ccc2c(c1)nc(n2C)N,,,,,0.8815352163332515,1
Fc1ccc2c(c1)nccc2,,0,0.6501054418408455,0.3210366525197235,0.971142094360569,3
OC1C(O)C2OC2c2c1ccc1c2cc2c(n1)ccc1c2cccc1,,1,0.32238985532223,0.6776101446777699,1.0,9
OC(=O)CC(C(C(c1ccc(cc1)Cl)(Cn1cncn1)O)C)O,,,,,0.8420324868204155,1
COC(=O)c1ccc(cc1)O,,1,0.2949915139845801,0.463804389842757,0.7587959038273371,5
N#CC1=C(C(=O)NC1=O)c1cccc2c1OC(O2)(F)F,,0,0.862678969438021,0.0,0.862678969438021,2
Clc1ccc(cc1)C(=O)NC(C(=O)O)Cc1cc(O)nc2c1cccc2,,0,0.7830062272307727,0.0,0.7830062272307727,4
CCP(=O)(OCC)OCC,,0,0.511353502430738,0.3869341810690626,0.8982876834998005,9
CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)C)cccc2,,1,0.2104054040382519,0.7072914724370039,0.9176968764752558,8
[O-][N+](=O)c1cc(ccc1c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-],,1,0.0,0.9488460725002648,0.9488460725002648,3
[O-][N+](=O)c1ccc(c(c1)Cl)Cl,,1,0.0,0.9436926897158009,0.9436926897158008,5
[O-][N+](=O)c1oc(c(c1Cl)Cl)C(=O)C,,,,,0.7072281450314303,1
OC1CC(C)(C)N(C(C1)(C)C)O,,0,0.6600884088709057,0.2988021274334042,0.9588905363043099,4
c1cnc2c(c1)c1CCC3C(c1cc2)O3,,1,0.2517192873922209,0.7294329103698728,0.9811521977620936,4
Cc1cc2cccc3c2c2c1cc1ccccc1c2cc3,,1,0.147938627555711,0.8513412847893826,0.9992799123450936,60
NC(=S(=O)=O)N,,0,0.4690920801684141,0.3201233260151154,0.7892154061835294,27
Oc1ccc2c(c1)cccc2S(=O)(=O)O,,0,0.6405527811946659,0.12274562831066586,0.7632984095053317,6
CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C,,0,0.7693778075130513,0.0,0.7693778075130514,4
[O-][N+](=Nc1ccc(c(c1)[N+](=O)[O-])C)c1ccc(c(c1)[N+](=O)[O-])C,,0,0.7252270752763126,0.2747729247236873,1.0,7
ClC(c1ccccc1)C(=O)NCc1ccccc1,,0,0.6129560409406003,0.38704395905939976,0.9999999999999999,3
CCCC[C@H](COCCC#N)CC,,0,0.7626811172984257,0.13126390559984127,0.8939450228982669,81
COc1cc(OC)c2c(c1)oc1c(c2=O)c(O)ccc1OC,,0,0.43364272347111577,0.4224959689888866,0.8561386924600024,16
[O-][N+](=O)c1cnc(n1C)C(c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)O,,0,0.7549936507208289,0.14819301635504087,0.9031866670758698,7
Cn1cccc1,,0,0.9053272470840971,0.0,0.9053272470840971,2
ClCC12C(Cl)C(C(C2(CCl)CCl)CC1(Cl)Cl)Cl,,0,0.7461668224570539,0.2538331775429461,1.0,4
CN(CCNC(=O)c1cccc2c1oc1ccccc1c2=O)C,,1,0.0,0.9206640951227015,0.9206640951227015,2
Cc1ccc2c(c1C)c1ccccc1cc2,,1,0.1927416609568781,0.7712943211438046,0.9640359821006828,5
BrCc1c2ccccc2c(c2c1cccc2)C,,1,0.0,0.9578695100923241,0.9578695100923241,5
CC(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,,1,0.0,0.9620136210116291,0.9620136210116291,7
CN1COCN(C1=N)Cc1cnc(s1)Cl,,,,,0.8341734077717193,1
OCc1ccc(cc1[N+](=O)[O-])N,,1,0.24663071227341665,0.5461870545269325,0.7928177668003493,23
COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,,0,0.9210438711160165,0.0,0.9210438711160165,11
Nc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-],,1,0.0,0.8393076780789236,0.8393076780789236,3
[O-][N+](=O)c1cc(ccc1c1cccc(c1)[N+](=O)[O-])[N+](=O)[O-],,1,0.0,0.957937794728664,0.957937794728664,2
C[Si](O)(C)C,,0,0.5734313438433225,0.23196739085741522,0.8053987347007378,10
OC(CC(CC(=O)O)O)CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1,,1,0.4058292765745561,0.454684510730765,0.860513787305321,154
CCOC(=O)c1[nH]c2c(c1/N=C/c1cc(OC)c(c(c1)OC)OC)cccc2,,0,0.5212937609688902,0.2097347307587973,0.7310284917276876,14
O=C1C2=C(N)CCC(=C2C(=O)c2c1cccc2)N,,1,0.0,0.9070344392350813,0.9070344392350814,7
COC(=O)[C@@]12O[C@@]2(C)[C@@H](OC1=O)C(C)C,,1,0.0,0.8489389217092853,0.8489389217092853,3
C/C=C\1/C[C@H](C)[C@@](O)(CO)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3,,0,0.781851044690014,0.2062672899461518,0.9881183346361657,5
COc1cc(ccc1/N=N/c1c(O)c2ccc(cc2cc1S(=O)(=O)O)N)c1ccc(c(c1)OC)/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)O,,1,0.2693400712914926,0.7306599287085072,0.9999999999999999,22
Cc1ccc(cc1)CC1OC1,,1,0.13906463059135943,0.8609353694086406,1.0,34
Clc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,,1,0.0,0.9533167863682832,0.9533167863682832,8
Oc1ccc(cc1)C(=O)N/N=C/c1ccc(o1)[N+](=O)[O-],,,,,0.787295992586828,1
O=NN1CC(=O)NC1=O,,0,0.4147010294693477,0.38909130825833643,0.8037923377276842,10
[O-][N+](=O)c1ccc2c(c1)cccc2,,1,0.0,0.9342552354568022,0.9342552354568021,5
[O-][N+](=O)c1ccc2c(c1)c(N)c1c(n2)cccc1,,,,,0.7453943531533127,1
Nc1ccccc1,,0,0.5809430856644926,0.41905691433550724,0.9999999999999999,7
O=Cc1ccc(o1)[N+](=O)[O-],,1,0.1337075842329189,0.6765887865890265,0.8102963708219454,12
CCN(c1ccc2c(c1)oc(=O)cc2C)CC,,,,,,0
CC(=O)Nc1snc2c1cccc2,,0,0.4836566067407944,0.35091854863152633,0.8345751553723209,12
OC1C2OC2C2=C(C1O)C=CC1C2c2cccc3c2c1ccc3,,1,0.09760283847019693,0.7862101241983814,0.8838129626685782,90
COc1ccc2c(c1)[nH]c1c2ccnc1C,,1,0.24657441654748344,0.5653969156005916,0.811971332148075,7
COc1ccc2c(-c3nccc4c3c(C2=O)c(O)c(c4)OC)c1,,1,0.23024334798765966,0.6673869322693061,0.8976302802569658,23
CCCC[C@H](COC(=O)CCCCC(=O)O)CC,,0,0.9507433617544118,0.0,0.9507433617544118,2
CC1CC(C)(C)c2c(C1(C)C)cc(c(c2)C(=O)C)C,,0,1.0,0.0,1.0,6
ClC1C2C(Cl)C(C(C1Cl)(C2(C)C(Cl)Cl)C(Cl)Cl)Cl,,0,0.7302639364558084,0.2463453271912343,0.9766092636470428,4
O=C(C(=C)C)OCC(COC(=O)C(=C)C)(C)C,,0,0.5836746037046731,0.30559680952767765,0.8892714132323508,6
O=C1CCc2c1cc(C)c1c2ccc2c1cccc2,,1,0.0,0.9723517234669349,0.9723517234669349,4
COC1=CC(=O)c2c(C1=O)[nH]cc1-c2nc2c1cncc2,,1,0.0,0.9598673512173496,0.9598673512173496,9
OC1C=Cc2c(C1O)c1ccc3c4c1c(c2)ccc4ccc3[N+](=O)[O-],,1,0.0,0.9990339104141136,0.9990339104141135,5
BrCCOC(=O)C(C(C(=O)OCCBr)O)O,,1,0.0,0.9086358146754255,0.9086358146754255,2
CC(c1ccc(cc1)NC(=O)N(C)C)C(=O)O,,,,,0.8526087649648836,1
C/C(=C\C)/C(=O)OC1CCN2C1C(=CC2)CO,,,,,0.7125616722790497,1
CCCCCCCC/C=C\CCCCCCCC(=O)OC,,0,0.7075283064713536,0.25874636681738034,0.9662746732887337,11
[O-][N+](=O)c1cc2c3cc(nc(c3[nH]c2c(c1)[N+](=O)[O-])C)[N+](=O)[O-],,1,0.0,0.9598306275633092,0.9598306275633092,21
C=CCn1cc2c3c1cccc3[C@H]1[C@@H](C2)N(C)CC(=C1)CO,,1,0.0,0.9001727746306019,0.900172774630602,3
O=c1[nH][nH]c(=O)c2c1cccc2,,0,0.7065384351203567,0.16714839289642064,0.8736868280167774,10
Nc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N,,1,0.1594797965786999,0.6545816005335315,0.8140613971122314,10
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(n1)cccc2,,1,0.0,0.9991676651741075,0.9991676651741075,4
C=CC1(C)CCC2(C(C1)C(=O)CC1C32CCCC1(C(=O)O3)C)C,,0,0.7858084175909065,0.1714165840781423,0.9572250016690488,103
O=Nc1ccc(cc1)N(C)C,,1,0.1869965895156297,0.6711067980729012,0.8581033875885309,9
CCN1CCNC(=O)C1=O,,1,0.20801176618602712,0.5439824002385257,0.7519941664245529,11
[O-][N+](=O)c1cccc2c1ncc1c2c2ccccc2nc1,,1,0.033350342631810304,0.846414235806091,0.8797645784379013,52
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@@H]1CC[C@@H]2C(=O)C)C)C,,0,0.9554458162443252,0.0,0.9554458162443253,10
[O-][N+](=O)c1ccc(c(c1)C(=O)O)C,,1,0.23795403983947444,0.6703504266060192,0.9083044664454937,50
c1ccc2c(c1)nc1-c3cccc4c3c(-c1c2)ccc4,,0,0.47895344393976536,0.4641115167014802,0.9430649606412457,2
Oc1ncnc2c1cccc2,,1,0.3855660625023117,0.5655388009007825,0.9511048634030941,5
N[C@@H](C(=O)OC(C)(C)C)CN=[N+]=[N-],,1,0.0,0.993229671502221,0.993229671502221,2
O=C=Nc1cccc(c1C)N=C=O,,1,0.27597892609146274,0.5720069553530782,0.8479858814445409,3
CC(=O)OCc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C,,1,0.0,0.9999999999999999,0.9999999999999998,3
Clc1ccc(c(c1)Nc1ccccc1C(=O)O)C(=O)O.[Na+].[Na+],,,,,1.0,1
[O-][N+](=O)c1ccc2c(c1)c(cc1c2cccc1[N+](=O)[O-])[N+](=O)[O-],,1,0.0,0.9093397634170035,0.9093397634170035,3
CC(=O)Nc1ccc(cc1)C(=O)[C@@H]1O[C@H]1c1ccccc1,,1,0.4004064810858207,0.49921875158270246,0.8996252326685231,2
OC1C=Cc2c(C1O)c(Br)c1c(c2)c2ccccc2cc1,,1,0.39934448821126034,0.5866973933742657,0.986041881585526,5
CC(=C)C(=O)OC[C@H]1CO1,,0,0.7284253305407664,0.15570663351647937,0.8841319640572458,12
Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)O,,0,0.8501460247365628,0.0,0.8501460247365628,5
CC[C@H]([N+](=O)[O-])[C@H](O)C,,0,0.9159718911613155,0.0,0.9159718911613155,2
Nc1nc(N)nc(n1)Cl,,0,0.7749760981146714,0.1071770092921437,0.8821531074068151,8
Nc1cc(N)c(cc1/N=N/c1ccccc1)C,,1,0.0,1.0000000000000002,1.0000000000000002,7
Cc1cc(ccc1C)N=Nc1c(O)ccc2c1cccc2,,1,0.42407940773700875,0.5488589478996289,0.9729383556366376,7
CN(CCCN1c2ccccc2CCc2c1cccc2)C,,0,0.5973499193653006,0.31946153189064436,0.916811451255945,31
COc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O,,1,0.294093462820027,0.6236447759522407,0.9177382387722677,33
COc1cc(ccc1OC)Cc1cnc(nc1N)N,,,,,0.9254656329110595,1
O=C1OCCN1/N=C/c1ccc(o1)[N+](=O)[O-],,1,0.0,0.8375231956082263,0.8375231956082262,4
CC(CC(c1ccccc1NC(=O)c1c(C)nn(c1F)C)C)C,,0,0.8952336887006574,0.0,0.8952336887006574,4
[O-][N+](=O)c1ccc(cc1)/C=C/c1cccc(c1)[N+](=O)[O-],,1,0.11068751631902596,0.78744942680127,0.8981369431202958,17
CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,,1,0.3781276125064357,0.427337365101291,0.8054649776077266,15
OCC[N+](C)(C)C,,0,0.7402678120051894,0.18001025043532706,0.9202780624405165,56
O=CN[C@H]1CC[C@@H](O[C@@H]1C)OC1CCC[C@H](CC)OC(=O)C[C@@H]2C(=C[C@@H]3[C@H]2C=C([C@H]2[C@H]3C[C@@H](C2)OC2O[C@@H](C)[C@@H]([C@H]([C@H]2OC)OCC)OC)C)C(=O)[C@@H]1C,,0,0.9273534261817747,0.06819912898429847,0.9955525551660731,14
Nc1cccc2c1cc1ccccc1c2,,1,0.15853287108848493,0.8161202980697224,0.9746531691582074,6
Cc1cc(C)c(cc1N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O)S(=O)(=O)O,,0,1.0,0.0,1.0,3
CCCn1c(OCCC)nc2c(c1=O)cccc2,,,,,,0
Cc1n[nH]c(=O)[nH]c1=O,,0,0.5040385748770639,0.3640962716334022,0.868134846510466,10
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+],,0,0.5052295268912719,0.49477047310872807,0.9999999999999999,8
O=C1C=Cc2c(C1=O)ccc1c2ccc2c1cccc2,,1,0.16840703968717372,0.813311811886766,0.9817188515739398,6
Nc1ccc(cc1)/C=C/c1ccc(cc1)Cl,,1,0.0,0.9461959546377431,0.9461959546377432,2
Nc1ccc(cc1)/N=N/c1ccccc1,,1,0.03479522926008896,0.9652047707399111,1.0000000000000002,28
CCC#N,,0,0.49641797585354935,0.4262842630745836,0.922702238928133,119
O=C(Nc1ccccc1C)CC(=O)C,,0,0.7367973459903158,0.2268793564804996,0.9636767024708153,4
ONc1cnc2c(c1C)nc1n2cccc1C,,1,0.0,0.9132981653005996,0.9132981653005996,9
O=C1CCCCCCCCCCCCCCO1,,0,0.7906428439396183,0.08576926678051754,0.8764121107201358,41
COc1ccc(ccc1=O)[N+](=O)[O-],,1,0.204300568655183,0.5853436583058159,0.7896442269609989,4
[O-][N+](=O)c1ccc2c(c1C)cccc2,,1,0.0,0.9596428901254198,0.9596428901254198,4
Nc1ccc2c(c1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1cc(c3c(c1N)cccc3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O,,1,0.12417514106736056,0.8400017125628063,0.964176853630167,23
O=C1C(=CC(C=C1C(C)(C)C)(C)OOC(C)(C)C)C(C)(C)C,,0,0.8107755215590815,0.0,0.8107755215590815,5
BrCc1ccccc1[N+](=O)[O-],,0,0.47982063836757083,0.46305054544116925,0.9428711838087401,2
O=C/C=C/c1ccccc1Cl,,1,0.29394589227698464,0.5908592090008159,0.8848051012778004,9
COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](O)C[C@@H](c1c(=O)o2)O)C=CO3,,1,0.0,0.9773265115560404,0.9773265115560404,7
O=Cc1cccc(c1)[N+](=O)[O-],,1,0.4564812480429783,0.48675158276926683,0.9432328308122452,37
CCN(C(=O)N(C)C)N=O,,1,0.38986178415917544,0.5041402833397027,0.8940020674988781,27
[O-][N+](=O)c1ccc2c(c1)c1cccc(c1cc2[N+](=O)[O-])[N+](=O)[O-],,1,0.0,0.9728080375742529,0.9728080375742528,10
Oc1ccccc1c1ccccc1O,,1,0.31190717806637136,0.5219297589437356,0.8338369370101071,8
[O-][N+](=O)c1ccc(o1)/C(=N/O)/N,,1,0.14576276101185703,0.8542372389881431,1.0,13
COC(=O)c1cc2OCOc2c2c1c(cc1c2cccc1OC)[N+](=O)[O-],,1,0.18621254103668888,0.7127580892206545,0.8989706302573434,14
Cc1c[nH]c(=S)[nH]c1=O,,0,0.7909143617283075,0.0,0.7909143617283075,2
OCCOc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)c1ccc(c(c1)OCCO)OCCO,,0,0.6112539531816719,0.3569997018420152,0.968253655023687,8
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,,1,0.20049055089842413,0.717655558477761,0.918146109376185,32
CCOC(=O)C(Oc1ccc(cc1)Cl)(C)C,,,,,,0
C[n+]1c2ccccc2cc2c1cccc2N.Cl,,1,0.0,1.0,1.0,5
CCCOS(=O)(=O)C,,1,0.0,0.9440331202948167,0.9440331202948167,3
O=C1C=C(C(=O)C(=C1)C1=CC(=O)C=C(C1=O)C(C)(C)C)C(C)(C)C,,0,0.7500172264293913,0.0,0.7500172264293913,2
CN(CCCNc1c2ccccc2nc2c1cccc2[N+](=O)[O-])C,,1,0.0,0.9857833012787682,0.9857833012787682,8
Brc1c(Oc2c(Br)c(Br)c(c(c2Br)Br)Br)c(Br)c(c(c1Br)Br)Br,,0,0.835253208644278,0.0,0.835253208644278,3
CCC(c1cc(N2Nc3c(N2)cccc3)c(c(c1)C(CC)(C)C)O)(C)C,,,,,0.8745564372262737,1
ONc1cccc(c1)c1ccccc1,,1,0.0,0.9418445139270756,0.9418445139270756,2
Clc1ccc2c(c1)C(=NC=C1N2C=NN1)c1ccccc1,,,,,0.7517286655872708,1
Nc1[nH]c(=O)c2c(n1)[nH]nn2,,1,0.31949753279928694,0.45820604331546483,0.7777035761147517,10
O=Nc1c(CC)cccc1CC,,,,,,0
C=CCOC(=O)CC(C)C,,0,0.739956915728633,0.09518332876553204,0.8351402444941649,34
NC(C(=O)O)CSC(C(F)F)(F)F,,0,0.9253598452726467,0.0,0.9253598452726467,4
O=C(c1c(C)nn(c1F)C)Nc1ccccc1C(=O)C,,,,,,0
ONc1nc(N)nc2c1[nH]cn2,,0,0.4980745729054304,0.4912701872627852,0.9893447601682155,10
CC1CCCC2(C1(O)CCCC2)C,,0,1.0,0.0,1.0,13
Clc1ccccc1C(F)(F)F,,0,0.945109021104596,0.0,0.945109021104596,2
Clc1ccc2c(c1)cc1c(c2)cccc1,,1,0.05158972493856946,0.8177530050945316,0.869342730033101,53
CCOCCOC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OCCOCC)N,,0,0.8269427324704057,0.09298747957194221,0.9199302120423479,30
Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccccc1)S(=O)(=O)O,,1,0.3527572005033703,0.6472427994966294,0.9999999999999998,3
OC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)O)N,,1,0.0,0.7871107405118208,0.7871107405118208,2
CC(=O)Nc1ccc(c(c1)N=Nc1cc(ccc1C)NC(=O)C)C,,0,0.7017052985877069,0.24537229775358763,0.9470775963412944,11
ClC[C@@H]1O[C@H](CCl)O[C@@H](O1)CCl,,1,0.2528468220980219,0.5018668850309934,0.7547137071290153,3
Cc1cnc2c(n1)c1nc(n(c1c(c2)C)C)N,,1,0.0,0.9563939159078947,0.9563939159078948,5
BrCC(Br)(Br)Br,,0,0.6822003142948164,0.127756208836113,0.8099565231309294,6
[O-][N+](=O)C1=Cc2c3c1cc1cccc4c1c3c(cc2)cc4,,1,0.0,0.9208307218885462,0.9208307218885462,2
C/C=C/c1ccc(c(c1)OC)O,,0,0.9999999999999998,0.0,0.9999999999999998,2
[O-][N+](=O)c1ccccc1Br,,1,0.4195761248063501,0.5173150006460651,0.9368911254524153,32
CC(=O)N(c1ccc(cc1)Sc1ccccc1)O,,1,0.0,0.8409200918312622,0.8409200918312622,3