summaryrefslogtreecommitdiff
path: root/models/mutagenicity-cdk/crossvalidation/3/test-prediction.csv
diff options
context:
space:
mode:
Diffstat (limited to 'models/mutagenicity-cdk/crossvalidation/3/test-prediction.csv')
-rw-r--r--models/mutagenicity-cdk/crossvalidation/3/test-prediction.csv809
1 files changed, 809 insertions, 0 deletions
diff --git a/models/mutagenicity-cdk/crossvalidation/3/test-prediction.csv b/models/mutagenicity-cdk/crossvalidation/3/test-prediction.csv
new file mode 100644
index 0000000..5d24913
--- /dev/null
+++ b/models/mutagenicity-cdk/crossvalidation/3/test-prediction.csv
@@ -0,0 +1,809 @@
+Canonical SMILES,Experimental,Prediction,p-inactive,p-active,Max Simimilarity,Nr. Neighbors
+[O-][N+](=O)C1=Cc2c3c1cccc3ccc2,,1,0.0,0.9579437514963871,0.9579437514963871,11
+C1CCCCCC2C(CCCC1)O2,,0,0.8345534841093496,0.16544651589065046,1.0,23
+CC(=O)Nc1snc2c1cc(Cl)cc2,,1,0.3618047217555954,0.556235724885132,0.9180404466407273,10
+c1ccc(cc1)O[Si](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,,0,0.6827723872507897,0.21519632376975228,0.897968711020542,4
+C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)O,,0,0.9999999999999999,0.0,0.9999999999999998,6
+CCN(c1ccccc1)N,,0,0.5474241466884786,0.3395217995211397,0.8869459462096183,41
+CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)OC(=O)c1ccccc1,,1,0.3258946579622018,0.5288148682068727,0.8547095261690746,29
+O[C@@H]1CC=Cc2c1cc1ccc3c4c1c2ccc4ccc3,,1,0.0,1.0,1.0,8
+Cc1ccc(cc1)Cc1ccccc1,,0,0.5690656030567538,0.23580002732086397,0.8048656303776178,17
+COCN(c1c(CC)cccc1CC)C(=O)CO,,,,,0.7875137246341403,1
+Clc1ccncc1,,0,0.5988384849324461,0.246389974031045,0.8452284589634911,43
+CC(CCOC(=O)C)C,,0,0.618932404426571,0.27996480588125855,0.8988972103078297,57
+COC(=O)Nc1[nH]c2c(n1)cc(cc2)C(=O)c1ccccc1,,0,0.6477210483145522,0.3031023895602602,0.9508234378748125,3
+CN(c1ccc(nn1)NN)C[C@H](O)C,,,,,0.7428650339922768,1
+CC(=O)OC1(CCC2C1(C)CCC1C2C=C(C2=CC(=O)C3C(C12C)C3)Cl)C(=O)C,,0,0.9999999999999999,0.0,0.9999999999999999,12
+CCNc1nc(Cl)nc(n1)NC(C)(C)C,,0,0.937579803005409,0.0,0.937579803005409,2
+[O-][N+](=O)c1c2CCC=Cc2c2c3c1ccc1c3c(cc2)ccc1,,1,0.09865705075025667,0.8977259344887519,0.9963829852390085,10
+OC(=O)CC(=O)N(c1c(C)cccc1C(=O)O)C(C(=O)O)C,,0,0.9072831305136653,0.0,0.9072831305136653,4
+Cc1ccccc1N=Nc1ccc(cc1)N(C)C,,1,0.13184123657748076,0.8681587634225193,1.0,8
+CC(=O)Nc1ccc(cc1)/N=N/c1cc(C)ccc1O,,1,0.2897529171736161,0.7102470828263837,0.9999999999999999,3
+C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)CCC(=O)O)C)CCC[C@@H](CCCC(C)C)C,,0,0.9567466454382548,0.0,0.9567466454382548,3
+COC(=C1C(=NC(=C(C1c1ccccc1[N+](=O)[O-])C(=O)OC)C)C)O,,0,0.9214705435043136,0.0,0.9214705435043137,3
+Clc1ccc(cc1Cl)C(Cl)(Cl)Cl,,1,0.0,0.9536475270761482,0.9536475270761482,2
+ClC(=O)c1c(Cl)cccc1Cl,,0,0.48832140121886675,0.45451590856906926,0.942837309787936,21
+FC(C(C(C(I)(F)F)(F)F)(F)F)(F)F,,0,0.7859723158728487,0.0,0.7859723158728487,6
+OS(=O)(=O)O.Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,,1,0.0,1.0000000000000002,1.0000000000000002,4
+O=C1NC(=O)CN(C1)CC(N1CC(=O)NC(=O)C1)C,,,,,0.7227800398060569,1
+ClC(C(Cl)(Cl)Cl)COCC(C(Cl)(Cl)Cl)Cl,,,,,,0
+ON1c2ccccc2/C(=N\c2ccccc2)/C1(C)c1ccccc1,,1,0.43886254223244103,0.4843998025650331,0.923262344797474,13
+OC1C=Cc2c(C1O)c1cccnc1cc2,,1,0.3174722790631252,0.6281549875884883,0.9456272666516136,3
+CC/C=C/[C@H](C=O)CC,,0,0.9791020751256543,0.0,0.9791020751256543,3
+CC/C=C/C=C/C=C/C=C/OCC(CO)O,,1,0.08707228694320264,0.9129277130567974,1.0,11
+CCCC[C@H](COS(=O)(=O)O)CC,,0,0.42301797455783247,0.3791596883584196,0.802177662916252,4
+CCN(N=O)C=O,,1,0.0,0.947232079544689,0.947232079544689,2
+COCC(=O)N(c1c(C)cccc1C(=O)O)C(C(=O)O)C,,0,0.8504892442850104,0.0,0.8504892442850104,5
+Cc1cc(ccc1/N=N/c1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)/N=N/c1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,,1,0.3311814961814266,0.6688185038185734,1.0000000000000002,9
+CC(COC(=O)C(=C)C)O,,0,0.9126020969301523,0.0,0.9126020969301523,2
+Cc1ccc(cc1)/N=N/NCc1ccccc1,,1,0.0,0.9866005468340991,0.9866005468340993,6
+COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)N(C(=O)C)O,,0,0.5061662251438589,0.35446101374666783,0.8606272388905267,7
+c1cc2ccc3c4c2c(c1)ccc4cc1c3cco1,,1,0.11303109051139652,0.846647135088398,0.9596782255997943,335
+O=CC1=C2CC(C[C@]2(O)[C@@H]([C@]2([C@]1(C=O)C2)C)OC(=O)C)(C)C,,0,0.4952341250064195,0.4645636362015404,0.9597977612079599,2
+Oc1cc2cccc3c2c2c1=C(O)C14C(c2cc3)(O4)CCCC1,,1,0.085337918355546,0.8046421223830932,0.8899800407386392,96
+Cc1ccc2c(c1)ccc1c2cc2ccccc2c1,,1,0.07496995155828047,0.9217292698323335,0.9966992213906142,26
+BrCCBr,,1,0.21305699270776016,0.7367558722259326,0.9498128649336928,31
+ClC(C(=O)C(Cl)(Cl)Cl)Cl,,1,0.30916289139592285,0.5928379241736075,0.9020008155695303,23
+CC(=O)Oc1ccccc1C(=O)O,,1,0.3955642651695562,0.40396213357888666,0.7995263987484428,6
+OCCN(c1ccc2c(c1)cccc2)CCO,,,,,0.765117876584585,1
+c1ccc(cc1)NN=Nc1ccccc1,,1,0.0,1.0,1.0,14
+COc1cc(cc(c1O)OC)[C@@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@H]1O)O)C,,0,0.5048824727180518,0.49511752728194824,1.0,2
+CCOc1ccc2c(c1)sc(n2)N,,1,0.28198068257674697,0.57302393445557,0.855004617032317,3
+Cc1ccc(c(c1)C)C,,0,0.9373543538699469,0.0,0.9373543538699469,2
+CC1(C)C2CC3C(C1C2)(C)O3,,0,0.9999999999999999,0.0,0.9999999999999999,3
+CC(CC(=O)OC1CC2(COC(=O)C)C(C=C1C)OC1C3(C2(C)C(OC(=O)C)C1O)CO3)C,,0,0.9746494572636656,0.0,0.9746494572636655,3
+ClCCCC(=O)/N=c/1\sn(c2c1cccc2)C(=O)CCCCl,,1,0.25289420760367665,0.6636537705593788,0.9165479781630554,4
+COC(=O)/C(=C/c1ccco1)/[N+](=O)[O-],,1,0.3845593844795849,0.5051741627931259,0.8897335472727108,7
+Nc1cc([N+](=O)[O-])c(cc1F)N,,1,0.3491605511016317,0.5121121050381195,0.8612726561397513,17
+OC(=O)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,,0,0.5219744563540561,0.47802554364594396,1.0000000000000002,2
+COc1ccc2c3c1C(=O)N(C)C(=O)c3ccc2,,,,,,0
+COC1OCC(C(C1OS(=O)(=O)O)OS(=O)(=O)O)COCC1OCC(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OC,,0,0.6246859674017292,0.12443677786252666,0.7491227452642559,6
+O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1[N+](=O)[O-],,1,0.0,0.9306995977495262,0.930699597749526,3
+CC(=O)Nc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,,1,0.0,0.9999999999999999,0.9999999999999998,3
+Fc1ccc(c(c1)F)N,,1,0.41095797516818316,0.4904884112508313,0.9014463864190145,15
+Cc1ccc(c2c1ccc1c2cccc1)C,,1,0.1255783579826463,0.8384576241180365,0.9640359821006828,8
+Cc1ccccc1O.Cc1cccc(c1)O.Cc1ccc(cc1)O,,0,0.508736166859572,0.4912638331404278,0.9999999999999999,4
+CSCNc1ccccc1C(=O)C,,1,0.0,0.7860377957059308,0.7860377957059308,2
+OC1C2OC2c2c(C1O)ccc1c2cc2ccc3c(c2n1)cccc3,,1,0.1329568517076896,0.8615189055594241,0.9944757572671137,7
+O=C(c1cccc(c1)[N+](=O)[O-])/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1cccc(c1)[N+](=O)[O-],,1,0.0,0.9706789942308301,0.9706789942308301,2
+CCc1nc2c(nc1CC)ccc(c2C)NC,,1,0.0,0.8624569314855777,0.8624569314855777,5
+OC(=O)C(c1cccc(c1)Oc1ccccc1)O,,0,0.3725700280533815,0.3593204184344342,0.7318904464878156,2
+O=C(c1ccccc1)C(=O)C,,0,0.5552623806649689,0.30893014863492846,0.8641925292998973,14
+Oc1ccccc1Cl,,0,0.935790021511129,0.0,0.935790021511129,2
+CCC[C@H](C[C@H]([C@H](OC(=O)C[C@H](C(=O)O)CC(=O)O)C[C@@H](CCCCCC[C@@H](C[C@@H]([C@H](N)C)O)O)C)OC(=O)C[C@H](C(=O)O)CC(=O)O)C,,0,0.9986075801890109,0.0,0.9986075801890109,4
+CC(=O)O[C@@H]1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4,,1,0.0,1.0,1.0,2
+COC(=C1C(=NC(=C([C@@H]1c1cccc(c1)[N+](=O)[O-])C(=O)OC/C=C/c1ccccc1)C)C)O,,0,0.5352963423700156,0.40392657564856527,0.9392229180185808,37
+OC(=O)CCC(=O)Nc1ccc(c(c1Cl)Cl)Cl,,0,0.9436012814176891,0.0,0.9436012814176891,2
+COc1cc(c(c(c1)C(C)(C)C)O)C(c1ncc(n1C)[N+](=O)[O-])O,,0,0.9197717683687551,0.0,0.9197717683687551,2
+O=Cc1ccc(cc1Cl)Cl,,0,0.9423554638858518,0.0,0.9423554638858518,2
+O=C1c2ccc3c(c2C(=O)c2c1c1sc(nc1cc2)c1ccccc1)sc(n3)c1ccccc1,,1,0.3280018110138853,0.44749589712110627,0.7754977081349915,19
+NNS(=O)(=O)c1ccc(cc1)C,,,,,0.8412904037778569,1
+CCOc1ccccc1OC[C@@H]1CNCCO1.Cl,,,,,0.9999999999999998,1
+c1ccc(cc1)Nc1cccc2c1cccc2,,1,0.29822466665946545,0.6743191002284581,0.9725437668879234,27
+CCc1c2ccc3c(c2c(c2c1cccc2)CC)cccc3,,0,0.5065869608522189,0.47767989205610906,0.9842668529083279,6
+COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC,,0,0.5008932113915885,0.4681397083518356,0.9690329197434242,2
+Cc1cccc2c1ccc1c2cc2c(c1)cccc2,,1,0.09410066557102022,0.9037590572348917,0.997859722805912,31
+O=C/C(=C(/C(=O)O)\Cl)/Cl,,1,0.22635616683572216,0.6463158690977305,0.8726720359334527,7
+C=Cc1ccccc1Cl,,0,0.5279526238751852,0.33254819807466707,0.8605008219498522,61
+CN1CCC=C2C1CCc1c2nc(s1)N,,,,,,0
+c1ccc2c(c1)c1ccc3c4c1c(c2)sc4ccc3,,1,0.09606084378825491,0.828986425495145,0.9250472692833999,241
+COc1ccc2c(c1)C1CCCCC1C1C2O1,,0,0.565579595343884,0.2599460216078478,0.825525616951732,6
+[O-][N+](=O)c1cccc2c1c1cccc(c1c(c2)[N+](=O)[O-])[N+](=O)[O-],,1,0.0,0.9741932554127725,0.9741932554127725,11
+NNC(C(=O)O)(Cc1ccc(c(c1)O)O)C,,1,0.44625259551025726,0.5537474044897428,1.0,9
+OC(=O)/C(=C(/C(=O)O)\C)/Cl,,0,0.6791308475616078,0.24929143436356785,0.9284222819251755,37
+Clc1cc([N+](=O)[O-])c(cc1Cl)Cl,,1,0.2306333451645404,0.7106997070007401,0.9413330521652806,4
+Nc1c(C)n(n(c1=O)c1ccccc1)C,,,,,,0
+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,,0,0.5893652800968606,0.380285244841414,0.9696505249382745,18
+CC(=O)OC(C(=O)c1ccccc1)c1ccccc1,,0,0.3771126893792109,0.37416426860422763,0.7512769579834385,2
+O=C(c1ccc(cc1)C(=O)O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,,0,0.9575436251098878,0.0,0.9575436251098878,3
+Oc1ccccc1/C=N/c1snc2c1cccc2,,1,0.0,0.9431603957122935,0.9431603957122935,2
+NC(=O)c1cnccc1C(F)(F)F,,0,0.7164688281119836,0.2476590661152924,0.9641278942272761,4
+Nc1ccc2c(c1)s[nH]c2=O,,,,,0.7139940714932315,1
+COC(=O)[C@@]12O[C@@]2(C)[C@](NC1=O)(O)C(C)C,,1,0.0,0.8489389217092854,0.8489389217092853,3
+OCCC(C)C,,0,0.9342397924393003,0.0,0.9342397924393004,7
+ClCc1cccnc1,,1,0.0,0.9509960279697413,0.9509960279697413,2
+O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)Oc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1,,1,0.42486835669756345,0.5588340948303508,0.9837024515279142,7
+OCCN(C(=O)OCC)N=O,,1,0.12065963712854325,0.7063583332490928,0.8270179703776361,33
+ClC(c1ccccc1)C(=O)Cl,,0,0.545199730540071,0.454800269459929,1.0,7
+CC(OC(=O)C(=C)C)C,,0,0.6290879535204632,0.2852672378171266,0.9143551913375898,29
+Nc1ccc2c(c1)[n+](C)c1c(c2)ccc(c1)N,,1,0.0,0.8608353904820759,0.8608353904820759,17
+c1ncc[nH]1,,0,0.9627212750820426,0.0,0.9627212750820426,3
+NC(=N)c1ccccc1,,0,0.5294949938772957,0.4161869785375704,0.9456819724148661,96
+O=NN1CC[C@@H]([C@H](C1)Br)Br,,,,,0.7673219201812407,1
+O=C(c1ccccc1)N(OC(=O)C)OCc1ccc(cc1)[N+](=O)[O-],,1,0.04288247900157974,0.8309015577758067,0.8737840367773864,19
+COc1ccccc1O,,1,0.0,0.9237502223653528,0.9237502223653526,2
+COc1cc2C(=O)CCc2c2c1c1ccccc1cc2C,,1,0.0,0.9600983877581916,0.9600983877581916,2
+N/N=c/1\sc2c(n1C)cccc2.Cl,,1,0.29079241500221714,0.7092075849977829,1.0,3
+Cl/C(=C(\C(F)(F)F)/Cl)/SSc1ccccc1[N+](=O)[O-],,,,,,0
+CCOc1snc(n1)C(Cl)(Cl)Cl,,,,,,0
+O=c1[nH]cc(cc1O)C(F)(F)F,,0,0.6535456255290227,0.16829310809965708,0.8218387336286798,5
+ClCCN(C(=O)NC(C(C(C(CO)O)O)O)C=O)N=O,,1,0.39787209023724496,0.5581473075193317,0.9560193977565766,29
+N#Cc1ccccc1Oc1ncnc(c1)Oc1ccccc1/C(=C/C(=O)C)/C(=O)O,,0,0.5399652005174054,0.3205366145707606,0.8605018150881659,13
+O=C1c2ccccc2C(=O)c2c1cccc2,,1,0.25693565301978094,0.601156540512704,0.858092193532485,38
+Cc1cccc2c1c1ccc3c(c1cc2)cccc3,,1,0.09281952254722314,0.8940018781004849,0.9868214006477081,31
+BrCC(=O)Nc1ccc(cc1)C,,1,0.12825556881230105,0.7236755613944633,0.8519311302067644,7
+CCCC1(O)CCC2C1(C)CCC1C2CCC2C1(C)C(C)CC(=O)C2,,0,0.8055770292987052,0.1483689597272121,0.9539459890259174,19
+COc1c2c(O[C@H]3[C@H]2C=CO3)cc2c1c(=O)c1c(o2)c(CCC(O)(C)C)ccc1O,,1,0.0,0.9787038781545093,0.9787038781545094,5
+c1ccc2c(c1)c1ccccc1cc2,,1,0.20452860549436652,0.6783589907506111,0.8828875962449776,92
+OC[C@@H]([C@H]1OC(=O)C(=C1O)O)O.[Na+],,0,1.0,0.0,1.0,3
+C=CCc1ccc(c(c1)OC)O,,0,0.9170344445328787,0.0,0.9170344445328787,2
+O=C(Nc1n(C)nc(c1C(=O)c1ccccc1F)C)CNCCCN1CCCC[C@H]1C,,0,0.4954925280233171,0.27925984341761917,0.7747523714409362,72
+OCCNC(=O)C(O)C,,0,0.5466464241783439,0.45335357582165625,1.0000000000000002,56
+[O-][N+](=O)c1nc2c(n1C)cccc2,,1,0.06816716788357977,0.7803906146126158,0.8485577824961957,12
+COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,,0,0.9389928817646497,0.0,0.9389928817646496,3
+[O-][N+](=O)c1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],,1,0.0,0.9992555899951895,0.9992555899951895,12
+[O-][N+](=O)c1ccc2c(c1)[nH]c1c2cccc1,,1,0.0,0.9387643472337928,0.9387643472337928,2
+ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2nccc1)CC,,1,0.0,1.0,1.0,20
+CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)COS(=O)(=O)C)CC,,1,0.23710561409238032,0.6205936648129436,0.857699278905324,25
+O=C1OC2=CCO[C@H](C2=C1)O,,0,0.3538799148908605,0.35231604014466505,0.7061959550355256,2
+Oc1ccc2c(c1)nc([nH]2)N,,0,0.5800161967399206,0.2954898885192555,0.8755060852591761,9
+O=C1C(=O)C2(C(C1CC2)(C)C)C,,0,1.0,0.0,1.0,2
+C/C=C(/C1=CC(=O)C23C(C1=O)(O)OC(C3C2)(C)C)\Cl,,,,,0.9275259892066601,1
+OC1C(=C)C2(CC31CCC1C(C3CC2)(C)CCCC1(C)C(=O)O)O,,0,0.7971828774665587,0.183764653386462,0.9809475308530208,11
+CNC(=O)Oc1cccc2c1cccc2,,,,,0.8143760511730658,1
+O=C1NC(=O)[C@@H]2[C@H]1CC=CC2,,,,,0.7730787627567376,1
+Fc1ccc2c(c1)sc(n2)O,,1,0.36497421221701243,0.3768800508908723,0.7418542631078847,2
+O[I](=O)(=O)=O.NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,,1,0.1842561401401813,0.8157438598598189,1.0000000000000002,12
+CC(=O)N(c1ccc(cc1)c1ccccc1)O,,1,0.0,0.8409200918312622,0.8409200918312622,6
+ClCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,,1,0.043677727093968,0.9463954628069987,0.9900731899009667,24
+Nc1ccc2c(-c3ccccc3C2)c1,,1,0.0,0.9154374080460702,0.9154374080460702,2
+Nc1nc2c(n1C)ccc1c2cncc1,,1,0.2820763219392149,0.7052945892731773,0.9873709112123922,7
+[O-][N+](=O)c1ccccc1,,0,0.45811713477887966,0.45702421691179546,0.9151413516906751,2
+C=CC=O,,0,0.611838629278399,0.31196289435467767,0.9238015236330767,3
+Oc1ccc(cc1)C(=O)/C=C/c1ccccc1,,0,0.568191627694508,0.26023206446706804,0.8284236921615761,9
+CCN(CCn1nc2c3c1Sc1cc(Cl)ccc1-c3c(cc2)CO)CC,,1,0.0,0.978684935029788,0.978684935029788,3
+ClC(C1=C(Cl)C(=O)O[C@H]1O)Cl,,1,0.0,0.9528554802089026,0.9528554802089026,3
+O=C1c2cc(ccc2OC21CC2)C(=O)C,,,,,,0
+COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,,0,0.837265124090472,0.0,0.837265124090472,4
+OC(=O)COc1ccc(cc1C)Cl,,0,0.9001179966336308,0.0,0.9001179966336308,5
+Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1,,0,0.8067286093647396,0.0,0.8067286093647396,4
+CCN(C(=S)SSC(=S)N(CC)CC)CC,,1,0.0,0.7691692964632455,0.7691692964632455,2
+Cc1cccc(c1)C,,0,0.584830403240123,0.2830007863111542,0.8678311895512772,32
+[O-][N+](=O)[CH-]C,,0,0.49308562564442987,0.4856555276807489,0.9787411533251787,90
+CC(=O)Oc1ccc2c(c1)C1(C)OOC1(O2)C,,1,0.0,0.8524159862621846,0.8524159862621846,2
+[O-][n+]1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,,1,0.0,0.9210132913772876,0.9210132913772876,5
+CC(=O)NC(C(=O)O)CCP(=O)(O)C,,0,0.7416674576845235,0.0,0.7416674576845235,5
+N#Cc1cc(C)c2c(c1)c(=O)n1c(n2)c(Cl)ccc1,,0,0.9371277929279135,0.0,0.9371277929279135,2
+O=C1C(=O)C=C(c2c1cccc2)S(=O)(=O)O,,0,0.5327667735538587,0.2851853807695195,0.8179521543233782,3
+CC(=O)Nc1ccc(cc1)S(=O)(=O)N,,0,0.8809921923407843,0.0,0.8809921923407843,4
+[O-][N+](=O)c1nc2c([nH]1)cccc2,,1,0.19089054688478346,0.6485344468009833,0.8394249936857666,17
+Clc1cc2NC=NS(=O)(=O)c2cc1S(=O)(=O)N,,0,0.9825598025446819,0.0,0.9825598025446819,2
+CNC(=O)c1cc(Cl)cc(c1NC(=O)c1cc(nn1c1ncccc1Cl)Br)C,,0,0.8739410553822586,0.10049285061054752,0.9744339059928061,9
+CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)C,,0,0.7416719152427642,0.0,0.7416719152427641,2
+Fc1cccc2c1ccc1c2nccc1,,1,0.0,0.9616470756527948,0.9616470756527947,6
+CCCCCCC[C@@H]1CCC(=O)O1,,0,0.8777841639277691,0.12221583607223101,1.0000000000000002,57
+OC1C(O)c2cc3c(cc2-c2c1cccc2)ccc1c3cccc1,,1,0.2556317371751779,0.6927012120466979,0.9483329492218758,11
+OC(=O)[C@](Cc1ccc(c(c1)O)O)(N)C.O,,0,0.5251567752508693,0.4748432247491307,1.0,4
+COC(=O)c1cc2OCOc2c2c1ccc1c2cccc1OC,,1,0.17301802102411945,0.6876075731375801,0.8606255941616996,29
+[O-][N+](=O)c1cc2CCc3c4c2c(c1)ccc4ccc3,,1,0.0,0.9321846741864825,0.9321846741864825,2
+CC(CCC[C@H]([C@@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@H]2CC2([C@H]3[C@]1(C)CC[C@@H](C3)Br)S(=O)(=O)CCS2(=O)=O)C)C,,0,0.7404291214576127,0.14310551379354536,0.8835346352511582,127
+[O-][N+](=O)c1c(C)c(C(=O)C)c(c(c1C(C)(C)C)[N+](=O)[O-])C,,,,,0.7934788037925592,1
+OC1COC2(C1OC(=O)C2(O)Cc1c[nH]c2c1cccc2)O,,,,,0.8905403632490445,1
+O=c1cc(C)c2c(o1)c1OC3(C(c1cc2)(C)OO3)C,,1,0.0,0.7451890397297174,0.7451890397297174,2
+OC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],,1,0.1859940618537179,0.6667818167156252,0.8527758785693431,28
+CCC(=O)N(c1ccc(cc1)c1ccccc1)O,,1,0.0,0.8225220068812198,0.8225220068812198,4
+Cc1ccc(c(c1)N)N,,1,0.0,0.9577356984836183,0.9577356984836183,8
+Cn1c(N)nc2c1cc(cn2)c1ccccc1,,1,0.07631682597079646,0.7781259308832159,0.8544427568540124,36
+OC(=O)CCC(C1CCC2C1(C)CCC1C2CCc2c1ccc(c2)O)C,,0,0.9458452414324685,0.0,0.9458452414324685,7
+N#Cc1ccc(cc1)C1(O)N(C(=O)NN=C1c1cccc(c1)C(F)(F)F)c1ccc(cc1)OC(F)(F)C,,0,0.8822459136845711,0.0,0.8822459136845711,17
+c1ccc2c(c1)cc1c(c2)ccc2c1cccc2,,1,0.04302489531670082,0.9140933020812433,0.9571181973979441,23
+c1ccc2c(c1)c1ccc3c(c1cc2)nccc3,,1,0.0,0.9877179579338485,0.9877179579338484,10
+Cc1ccc(c2c1cccc2)C,,0,0.5670526720231436,0.3660695312752801,0.9331222032984238,23
+ClC[C@@]12[C@H](Cl)[C@H]([C@H](C2(CCl)CCl)CC1(Cl)Cl)Cl,,0,0.7964148264467664,0.2035851735532336,1.0,5
+c1ccc2-c3c4c(-c2c1)cc1ccccc1c4ccc3,,1,0.15002490874744673,0.8388399897072161,0.9888648984546626,13
+Clc1ccc(cc1)C[C@@H]1OC1,,1,0.3194378153408588,0.6805621846591414,1.0000000000000002,6
+ClC(=O)Cc1ccccc1,,0,0.6029923316648553,0.2926440630790105,0.8956363947438657,13
+Clc1c(Cl)c(Cl)c(c2c1c(Cl)c(c(c2Cl)Cl)Cl)Cl,,0,0.7514475070683857,0.1288593834635415,0.8803068905319272,7
+C1CCNC(=O)N1N=O,,1,0.20197233784444363,0.6584467243867387,0.8604190622311821,25
+Nc1cc([N+](=O)[O-])c(cc1C)N,,1,0.4622853078485288,0.4656201371423463,0.9279054449908751,2
+CC(C[C@H](O)C)C,,0,1.0,0.0,1.0,3
+O=Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCCC2,,1,0.0,0.9374194883345944,0.9374194883345944,4
+COc1c(OC)cc2c3c1c1cc4OCOc4cc1cc3N(CC2)C,,1,0.3170369859728685,0.6607130503702898,0.9777500363431584,6
+ClCC(CBr)(Br)C,,0,0.5237417899664438,0.4762582100335559,0.9999999999999998,2
+OC1CC=Cc2c1nccc2,,0,0.4659960382886256,0.38436726849858854,0.8503633067872142,40
+C/C=C/c1ccc(cc1OC)OC,,0,0.4840468978584557,0.3864425553691197,0.8704894532275754,7
+[O-][N+](=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O,,,,,,0
+COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)c1n(C)nc(c1C(=O)OC)Cl,,0,0.9389275926852001,0.0,0.9389275926852001,2
+OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1ccc(nc1=O)N.Cl,,0,0.7716810929476785,0.1963714572324553,0.9680525501801338,5
+Cn1ccnc1S,,0,0.6479405514688684,0.20697280728820228,0.8549133587570708,24
+COc1cc2OC3C(c2c2c1c(=O)c1c(o2)cccc1O)CCO3,,0,0.782279057362487,0.21772094263751307,1.0,9
+N[C@H](C(=O)O)CCC(=O)NNc1ccccc1,,1,0.3822830543580591,0.5652803568506628,0.9475634112087218,5
+CNc1ccc(cc1)C(=C1C=CC(=[N+](C)C)C=C1)c1ccc(cc1)N(C)C,,0,0.49662833129642436,0.4678516597552853,0.9644799910517098,4
+COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1c(C)scc1C(=O)O,,0,0.9331951142549216,0.0,0.9331951142549216,8
+CCONC(=C1C(=O)CC(CC1=O)c1c(C)cc(cc1C)C)CC,,,,,,0
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,,0,0.35107512331880164,0.35107512331880164,0.7021502466376033,2
+O=C(NS(=O)(=O)c1ccc(cc1)C)NN1CCCCCC1,,0,0.8504296409321074,0.0,0.8504296409321073,2
+O=C1Nc2c3c1cc1OCOc1c3c1c(c2)cccc1,,1,0.0,0.9146598099430733,0.9146598099430732,3
+O[C@@H](COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,,0,0.6669651322996467,0.33303486770035307,0.9999999999999999,8
+O=Nc1ccc2c3c1ccc1c3c(cc2)ccc1,,1,0.0,0.9235751348110736,0.9235751348110736,2
+Cc1ccc2c3c1ccc1c3c(cc2)ccc1,,1,0.10508137963136209,0.8357399997688555,0.9408213794002177,18
+OC[C@@H](CI)O,,1,0.1103278916303409,0.7857386101107576,0.8960665017410986,24
+COc1cc(O)c2c(c1)c1c(C)cc(cc1oc2=O)O,,0,0.45607190242406986,0.42398989825033356,0.8800618006744034,19
+COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@@H]1O)O)O,,0,0.7386559638471624,0.24335283289231896,0.9820087967394814,4
+O[C@@H]1[C@@H](O)C[C@@](C[C@H]1O)(O)C(=O)O,,0,0.7711950326463198,0.13658173524321673,0.9077767678895365,20
+c1ccc2c(c1)cc(cc2)[C@@H]1CO1,,1,0.0,0.9130024487978476,0.9130024487978476,2
+ClCc1ccc(cc1)F,,0,0.5417139897137909,0.22199225808220863,0.7637062477959995,7
+O=c1oc2ccc(cc2c2c1cccc2)[N+](=O)[O-],,1,0.0,0.9150850740657649,0.9150850740657649,15
+O[C@@H]1C=Cc2c([C@H]1O)ccc1c2ccc2c1cc(cc2)O,,1,0.049425395892678956,0.9039572931487547,0.9533826890414336,19
+Nc1ccc(cc1)S(=O)(=O)Nc1nccs1,,0,0.9025209677291505,0.0,0.9025209677291505,2
+ClCCN(c1cnc(nc1O)O)CCCl,,,,,,0
+S=c1c2cc3OCCOCCOCCOCCOCCOCCOc4cc1c(n(c2cc3)C)cc4,,0,0.5217408578567838,0.2197434186917818,0.7414842765485655,10
+O=C1c2c(-c3c1c1ccccc1cc3)ccc1c2cccc1,,1,0.17135417971562594,0.8043711258413523,0.9757253055569781,105
+ON(c1ccccc1)C(=O)C,,1,0.41968745598752843,0.5040464800072824,0.9237339359948108,13
+OCc1ccc2c(c1)c(C)c1c(n2)c2C=CC(C(c2cc1)O)O,,1,0.0,0.9648211336324991,0.9648211336324991,2
+CC(=O)NC1=NC(=NOC1)c1ccc(o1)[N+](=O)[O-],,1,0.0,0.7259836357932578,0.7259836357932579,2
+C[C@@H]1NC(=O)S[C@H]1c1ccc(cc1)Cl,,,,,0.7140832114969611,1
+COc1cc(ccc1NC(=O)C)NC(=O)C,,,,,,0
+O[C@H](COc1cccc(c1C)C)CNC(C)(C)C.Cl,,0,0.9196455772246499,0.08035442277534996,1.0,13
+O=C1C(=O)c2c3c1cccc3ccc2,,1,0.24271492307458,0.5328105809341199,0.7755255040087,3
+[O-][N+](=O)c1scc(c1)C(=O)N,,1,0.1014838195528811,0.7524046283315683,0.8538884478844494,33
+Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],,1,0.1158046908964555,0.7449466215677173,0.8607513124641729,8
+NCP(=O)(O)O,,0,0.6713405624584751,0.19232058112860603,0.863661143587081,44
+COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@H]([C@H](C1)N(C)C)O[C@H]1C[C@H](O)[C@@H]([C@@H](O1)C)O[C@@H]1O[C@@H](C)C(=CC1=N)O)O)C(=O)c1c(C3=O)c(O)ccc1O,,0,0.5621973386193312,0.43317904482153696,0.9953763834408681,35
+OS(=O)(=O)O.COc1ccc(cc1N)N,,1,0.2002327218290542,0.7997672781709458,1.0,25
+O=C(C(Cl)(Cl)Cl)Nc1snc2c1cc(C)cc2,,1,0.2412413725173994,0.672753786877983,0.9139951593953825,4
+Nc1nc2c(s1)cccc2,,0,0.49762132451928803,0.407022881719248,0.904644206238536,42
+O=C/C=C(\C=C/C=C(\C=C/C1=C(C)CCCC1(C)C)/C)/C,,0,0.9400062230792081,0.0,0.9400062230792081,3
+C1=C[C@@H]2[C@H](C=C1)O2,,0,0.5414684472982111,0.3622385022524586,0.9037069495506698,58
+CC(OC(=O)CC(=O)OC(C)C)C,,0,0.5119452126251451,0.2452174878412722,0.7571627004664173,3
+O=C(c1cnccc1C(F)(F)F)NCC(=O)O,,0,0.9569149506936094,0.0,0.9569149506936094,4
+c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)[C@@H]1[C@H]2O1,,1,0.0,0.9999999999999999,0.9999999999999999,3
+OC1CCC2(C(C1)CCC1C2CC(O)C2(C1CCC2C(CCC(=O)O)C)C)C,,0,0.5920505353359141,0.40794946466408594,1.0,19
+O=C(Nc1ccc(cc1)Cl)CCC(=O)O,,0,0.9316019872755052,0.0,0.9316019872755052,4
+N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,,0,0.515900097567353,0.48409990243264706,1.0,8
+NNc1nncc2c1cccc2,,1,0.0,0.958562247238965,0.9585622472389649,3
+C=CS(=O)(=O)C,,0,0.5853000297302892,0.3189705315612403,0.9042705612915295,71
+O=Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,,1,0.0,0.9320284842727704,0.9320284842727704,6
+Brc1c(O)c(Br)c(c(c1Br)Br)Br,,0,0.8966358140821223,0.0,0.8966358140821223,4
+CC1=CCCc2c1cc(C)c1c2ccc2c1cccc2,,1,0.12542966423680954,0.7515825710591757,0.8770122352959852,120
+O=c1oc2cc(ccc2cc1c1ccccc1)n1nc2c(n1)c1ccccc1cc2,,1,0.30401244051518844,0.5419601813881257,0.8459726219033142,62
+c1ccc2c(c1)cc1c3c2[C@@H]2O[C@@H]2c2c3c(cc1)ccc2,,1,0.0,0.9956922931607084,0.9956922931607083,26
+COC(=O)[C@@]12O[C@@]2(C)[C@@](OC1=O)(C)O,,1,0.4304453664480367,0.46310767467964703,0.8935530411276836,4
+CN(C(=O)Nc1cc(Cl)cc(c1)Cl)C,,0,0.687620742219751,0.22795516130284768,0.9155759035225988,4
+Cc1ccc2c(c1C)cccc2,,1,0.43137831298357143,0.4890285673903455,0.920406880373917,24
+OCCNc1nc(nc2c1cccc2)c1ccc(s1)[N+](=O)[O-],,1,0.0,0.8362400743576971,0.8362400743576971,2
+Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)O,,,,,,0
+COC(=O)c1sccc1S(=O)(=O)N,,0,0.9027696149485994,0.0,0.9027696149485994,4
+Oc1ccc(c(c1)O)C(=O)O,,0,0.5785120614017275,0.3207364753465694,0.8992485367482969,19
+OC1C=Cc2c(C1O)nccc2,,0,0.7268450077325693,0.2650210865238135,0.991866094256383,7
+O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1c2cc(C)c2c1cccc2,,1,0.1174113034370159,0.8825886965629839,0.9999999999999999,26
+CCCCC[C@H](OC(=O)c1cccc(c1)C(=O)O[C@@H](CCCCC)CC)CC,,0,0.9362734283482204,0.04187653972647683,0.9781499680746972,47
+CN(CNc1nnc(o1)/C=C/c1ccc(o1)[N+](=O)[O-])C,,,,,,0
+[N-]=[N+]=Nc1ccc(c(c1)[N+](=O)[O-])F,,1,0.07889297339959722,0.9119464952343442,0.9908394686339415,12
+O=C1C=CC(=O)C1(Cl)Cl,,1,0.16229851813825755,0.679824402725217,0.8421229208634745,15
+O[C@@H]1[C@@H](O)[C@@H]2O[C@@H]2c2c1ccc1c2cc2c(n1)ccc1c2cccc1,,1,0.2349624886858111,0.7650375113141888,1.0,8
+COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)CCO3,,1,0.25281904212054934,0.7471809578794507,1.0,8
+COc1nsc2c1ccc(c2)OC[C@H]1CO1,,1,0.0,1.0,1.0,2
+O1CCOC2CCCCC2OCCOCCOCCOC2C(OCC1)CCCC2,,0,0.9831241758095051,0.0,0.9831241758095052,5
+O=S1CCOC(=C1C(=O)N)C,,0,0.5533866577220461,0.18157437046245078,0.7349610281844968,4
+OCC[C@]1(O)NC(=O)[C@]2([C@@H]1O2)C(=O)/C(=C/C=C/C(=C/C(=C/C(=C\C)/C(=O)OC)/C)/C)/C,,1,0.0,0.9848515140261598,0.9848515140261598,2
+c1ccc(cc1)c1ccc(cc1)OCC1OC1,,1,0.0,1.0000000000000002,1.0000000000000002,5
+O=C(NS(=O)(=O)c1ccc(cc1)C(=O)C)NC1CCCCC1,,,,,0.7551064715944081,1
+OCC(c1ccc(cc1)NC(=O)N(C)C)C,,0,0.43021824847695467,0.42239051648792886,0.8526087649648836,2
+OC(=O)c1cnc2c(c1)ccc(c2C(=O)O)Cl,,,,,,0
+[CH2]OC1C(=C(O)C=C([C]1C(=O)c1c(OC)ncc(c1C)Cl)C)OC,,0,0.7875217166270644,0.0,0.7875217166270644,7
+O=c1[nH]cc(cc1N)c1ccncc1,,,,,0.739177674879889,1
+ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,,1,0.4124325711307591,0.5875674288692411,1.0000000000000002,2
+CCCCOC(=O)C=C,,0,0.9534116672612477,0.0,0.9534116672612478,3
+c1ccc2-c3cc4ccc5c(c4cc3[C@@H]3[C@H](c2c1)O3)cccc5,,1,0.0,0.9656591884947318,0.9656591884947318,28
+Nc1ccc2c(n1)n1ccccc1n2,,1,0.10510076868383501,0.8374628058327687,0.9425635745166037,27
+C([C@@H]1OC1)Cc1ccccc1,,1,0.0,1.0,1.0,3
+OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cccc2,,1,0.1137934223718903,0.8862065776281096,0.9999999999999999,27
+Nc1cccc2c1-c1ccccc1C2,,1,0.1003750503796061,0.8600787932292119,0.9604538436088179,39
+OCCN(c1ccc(cc1)N=Nc1ccc(nc1)N(CCO)CCO)CCO,,0,0.8108641037519789,0.0,0.8108641037519789,4
+CSCCC(C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl,,0,0.8376609559690236,0.12439112373016066,0.9620520796991844,14
+COc1cc(Oc2ccc(cc2Cl)Cl)cc(c1)[N+](=O)[O-],,1,0.1327956526290996,0.7048977906991666,0.8376934433282661,6
+NCCCN(C)C,,0,0.6666126706785663,0.2390450134544857,0.9056576841330519,109
+Nc1cc(Cl)c(cc1S(=O)(=O)O)C,,0,0.9208679383415923,0.0,0.9208679383415923,5
+Nc1ccc2c(n1)c1ccccc1cc2,,1,0.0,0.9542349145951294,0.9542349145951294,3
+CC(c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1)C,,0,0.8204246082888569,0.14166153931209235,0.9620861476009491,6
+[O-][N+](=O)c1c(C)cccc1C,,0,0.5112356761938667,0.39153056167626044,0.9027662378701271,14
+CC[N+](=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N)CC,,1,0.29089406234985277,0.7091059376501474,1.0000000000000002,3
+Clc1cc(Cl)c2c(c1)c(/N=C/c1ccc(cc1)[N+](=O)[O-])sn2,,1,0.0,0.8518333867187493,0.8518333867187493,4
+Brc1ccc(cc1)[N+](=O)[O-],,1,0.2627118936571813,0.6231560137258622,0.8858679073830433,13
+COc1ccc(cc1)CN(c1ccccn1)CCN(C)C,,0,1.0000000000000002,0.0,1.0000000000000002,4
+Cn1c(N)nc2c1cccc2,,1,0.37593470245551935,0.5061073751848092,0.8820420776403285,31
+C=C[C@@H]1C[C@@H]2C[C@H]1C=C2,,0,1.0,0.0,1.0,2
+OCCS,,0,0.5821563930354422,0.38065671564727915,0.9628131086827214,10
+O=C(c1ccccc1N)OC1CCCCC1,,0,0.782813384946211,0.0,0.7828133849462109,2
+Nc1cccc2c1c(O)nnc2O,,0,0.45960539093020075,0.3597068783325759,0.8193122692627768,29
+ONc1ccccc1C,,1,0.0,0.9442055010452287,0.9442055010452286,3
+OC(=O)c1cc(O)c2c(n1)c(O)ccc2,,0,0.6224235233131082,0.277739894462485,0.9001634177755933,3
+CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,,0,0.7783152267537894,0.0,0.7783152267537895,8
+Nc1scc(n1)c1ccc(s1)[N+](=O)[O-],,1,0.0,0.9761629628541585,0.9761629628541585,6
+C[C@H](c1cc2ccc3c4c2c(c1)ccc4ccc3)O,,1,0.11438103615542113,0.8106161124866179,0.9249971486420391,232
+CN(/N=N/c1ccc(cc1)C(=O)O)C.[K+],,0,0.5254853452664606,0.47451465473353904,0.9999999999999998,4
+COCCN(c1c(C)cccc1C)C(=O)CCl,,0,0.4680306156064022,0.4405446456897239,0.9085752612961261,4
+OC(=O)CCCCCCCCC(=O)O,,0,0.6693479400635062,0.18675586458480364,0.8561038046483098,13
+OCc1cc2c([nH]1)c1ncccc1cc2,,1,0.0964635959591364,0.6597745666956548,0.7562381626547912,8
+CC(=O)NCCc1ccc(c(c1)c1c(O)c(O)c2c(c1O)C(=O)c1c(C2=O)cc(c(c1C(=O)O)C(=O)O)O)O,,1,0.2495217264767138,0.6312936568193942,0.8808153832961079,90
+OC(C(Cl)(Cl)Cl)O,,0,0.6243077790550423,0.3206670893072122,0.9449748683622544,3
+Nc1ccc2c(c1)[n+](C)c1c(c2)ccc(c1)N.Nc1ccc2c(c1)nc1c(c2)ccc(c1)N.Cl,,1,0.0,0.8608353904820759,0.8608353904820759,17
+Cc1cnc2c(c1)cccc2,,1,0.31693352843525086,0.6201721885327116,0.9371057169679625,3
+C/C=C\C=C/C=O,,1,0.0,1.0,1.0,2
+CCCCOC(=O)C(=C)C,,0,0.9547610167663894,0.0,0.9547610167663894,2
+Nc1ccc2c(c1)oc1-c(c2c2ccccc2C(=O)O)ccc(=N)c1,,,,,0.8427729997802653,1
+CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@H]1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)/C=C\c1scnc1C,,0,0.6447468763945635,0.35525312360543665,1.0000000000000002,152
+O[C@H]1Cc2c(C1=O)cc(c1c2ccc2c1cccc2)C,,1,0.14017546866793207,0.7377408601711172,0.8779163288390494,130
+Oc1ccc(cc1)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],,1,0.0,0.9094378183592124,0.9094378183592124,6
+CCCCCCCCCCCCS,,0,0.9636094972316316,0.0,0.9636094972316317,12
+c1ccc2-c3c([C@H]4[C@@H](c2c1)O4)ccc1c3cccc1,,1,0.0,0.9755415262653301,0.9755415262653301,20
+CC(=O)C=C,,0,0.7838884815814445,0.15352275948550026,0.9374112410669446,6
+[O-][N+](=O)c1cc(ccc1c1ccccc1)[N+](=O)[O-],,1,0.06489156009511618,0.852319895445294,0.9172114555404103,40
+O=C1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,,0,0.6990999858847456,0.23659314761873598,0.9356931335034815,4
+CCCN=NC(OO)(C)C,,1,0.4644400952345256,0.48073978157118086,0.9451798768057065,2
+CC(CNC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,,1,0.0,0.9140425240974347,0.9140425240974347,2
+COP(=O)(C(C(Cl)(Cl)Cl)O)OC,,1,0.4339221099499064,0.5660778900500933,0.9999999999999998,2
+COc1cccc(c1)N,,1,0.0,0.9374003646089791,0.9374003646089791,2
+ClC[C@H](OP(=O)(O[C@@H](CCl)C)O[C@@H](CCl)C)C,,1,0.423938707317358,0.4657479364836132,0.8896866438009713,4
+O=C(c1cccc2c1oc(c1ccccc1)c(c2=O)C)OCCN1CCCCC1,,1,0.4013039112578243,0.4197079981206258,0.82101190937845,66
+CCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C.Cl,,0,1.0,0.0,1.0,2
+Nc1ccc2-c3c(Cc2c1C(C)(C)C)cccc3,,1,0.0,0.9045433848447654,0.9045433848447654,2
+CCOC(=O)CC(C)C,,0,0.7193235338039718,0.16770667884514595,0.8870302126491177,51
+Oc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)CCO3,,0,0.8356739912121731,0.16432600878782685,1.0,6
+CCOc1nc(N)nc(n1)N,,0,0.8962658056492552,0.0,0.8962658056492552,10
+O=C(NCCC(CC(CNC(=O)OCCOC(=O)C(=C)C)(C)C)C)OCCOC(=O)C(=C)C,,0,0.6849238511031501,0.07768225006855393,0.762606101171704,29
+Cc1ccc(cc1)NS(=O)(=O)c1cccc2c1nccc2,,0,0.9609368086555254,0.0,0.9609368086555253,3
+CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](CN([C@@H]([C@@H]([C@]1(C)O)O)C)C)C)(C)O,,0,1.0,0.0,1.0,7
+OC(=O)CCC(=O)O,,0,1.0,0.0,1.0,8
+Oc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O,,1,0.0,0.9177382387722677,0.9177382387722677,2
+CNC(=O)c1cccnc1S(=O)(=O)N,,0,0.8781952142537037,0.0,0.8781952142537038,3
+COc1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-],,1,0.0,0.9702507898445555,0.9702507898445554,9
+Cc1c(N)cccc1N=[N+](c1cccc(c1C)N)[O-],,1,0.0,0.9394303813204963,0.9394303813204963,3
+BrCC(COP(=O)(OCC(CBr)Br)O)Br,,1,0.0,1.0,1.0,2
+CCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCCCC/C=C/CCCCCCCC,,0,0.9760927585586872,0.0,0.9760927585586872,7
+Oc1cc2cccc3c2c2c1c(ccc2cc3)[N+](=O)[O-],,1,0.0,0.9900003428475967,0.9900003428475967,3
+[O-][N+](=O)c1ccc2c(c1)ccc1c2ccc2c1cccc2,,1,0.08016772943761985,0.8749758192019359,0.9551435486395556,12
+C#CC1(CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12C)OC(=O)C,,0,0.9783133245026026,0.0,0.9783133245026026,12
+FCC(F)(F)F,,0,0.8895608580065454,0.0,0.8895608580065454,10
+[O-][N+](=O)c1ccc(c(c1)N)C,,1,0.0,0.9315634710081975,0.9315634710081975,2
+Nc1ccc(c(c1)[N+](=O)[O-])O,,1,0.46380982422460654,0.4902079690477248,0.9540177932723314,2
+OC(=O)C1CSSC(C(=O)N1)(C)C,,,,,1.0,1
+Oc1ccc2c(c1/N=N/c1ccc(cc1)S(=O)(=O)O)cccc2,,0,0.9999999999999999,0.0,0.9999999999999999,3
+Cc1ccc(cc1)C(=O)c1cc(O)c(c(c1)[N+](=O)[O-])O,,,,,0.7249360070493605,1
+OCc1cc2ccc3c4c2c(c1)ccc4ccc3,,1,0.11076017360932124,0.7859157734480446,0.8966759470573658,199
+O=NN1CCCN(CC1)N=O,,1,0.0,0.9413733360252458,0.9413733360252459,3
+O=Nc1c(C)n(n(c1=O)c1ccccc1)C,,0,0.37632591867767057,0.36167369219589335,0.7379996108735639,2
+ONc1c(C)cccc1C,,1,0.36999316748386046,0.5560744189547314,0.9260675864385919,34
+CC(NC(C)C)C,,0,0.7031782087200238,0.1653196877298907,0.8684978964499144,53
+CCn1cc(C(=O)O)c(=O)c2c1nc(nc2)N1CCNCC1,,1,0.28709441592068097,0.6099550744334413,0.8970494903541223,9
+COc1ccc(cc1)C(=O)n1ncc(c(c1=O)Cl)Cl,,0,0.8626391660146282,0.0,0.8626391660146283,6
+CC1=Nc2c(C1(C)C)cccc2,,0,0.5306048623121025,0.17677221201924193,0.7073770743313444,4
+COc1ccc(cc1)CC1OC1,,1,0.11171210482774181,0.8882878951722583,1.0,25
+Oc1cc2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,,0,0.5189384625556007,0.4810615374443993,1.0,8
+OCCNc1ccc(cc1)N=Nc1ccc(cc1)N(CCO)CCO,,0,0.707163299098659,0.1653797728827481,0.8725430719814072,5
+C[C@H](CN(C[C@H](O)C)CCN(C[C@H](O)C)C[C@H](O)C)O,,,,,0.9999999999999999,1
+CC(=O)O[C@@H]1C(=O)O[C@H]2[C@H]1OC(=O)[C@@H]2OC(=O)C,,,,,1.0,1
+O=C(C(=C)C)OCCCCOC(=O)C(=C)C,,0,0.9289135190890495,0.0,0.9289135190890495,8
+OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2S,,0,0.4792543061949517,0.3981218184132959,0.8773761246082475,9
+CCC(=O)C(=O)CC,,0,0.5496011454382929,0.3119727539207622,0.8615738993590552,46
+CC1(CO1)C1CO1,,1,0.0,1.0000000000000002,1.0000000000000002,2
+Cc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,,1,0.1345995902790631,0.8544502355139568,0.9890498257930198,51
+COc1cc(O)cc2c1cc([N+](=O)[O-])c1c2c2OCOc2cc1C(=O)O,,1,0.3161340359443186,0.6302438981896522,0.9463779341339708,3
+Oc1ccc2c(c1N=Nc1ccc(c(c1)S(=O)(=O)O)c1ccc(cc1S(=O)(=O)O)N=Nc1c(O)ccc3c1cccc3)cccc2,,1,0.32052500316835,0.6280994551134214,0.9486244582817713,6
+OCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,,1,0.09847038447901525,0.8862573794301857,0.9847277639092009,41
+CC(OC(=O)C(Oc1ccc(cc1)C(=O)c1ccc(cc1)Cl)(C)C)C,,0,0.760265918295469,0.0,0.760265918295469,4
+OCC=C(CCC=C(C)C)C,,0,1.0000000000000002,0.0,1.0000000000000002,7
+C=Cc1ccc(cc1)C,,0,0.4890599991075131,0.4107043693803525,0.8997643684878656,26
+OCCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)[N+](=O)[O-])CCO,,1,0.0,0.9593370482005775,0.9593370482005775,2
+C[Si](N[Si](C)(C)C)(C)C,,,,,0.9786344839426293,1
+OCC1NC(Cc2c1[nH]c1c2cccc1)C(=O)O,,0,1.0,0.0,1.0,5
+O[C@@H]1C=Cc2c([C@H]1O)cc(c1c2cc2ccccc2c1)C,,1,0.050524155448501785,0.9494758445514982,1.0,19
+COC(=O)[C@@]12O[C@@]2(C)[C@@](NC1=O)(C)O,,1,0.4392024525897472,0.49454029940722855,0.9337427519969758,4
+OCCNc1ccc(cc1)N=Nc1ccc(cc1)NCCO,,1,0.42312914872650914,0.5768708512734908,1.0,2
+O=C1C=C(N2CC2)C(=O)c2c1nc(C)c1c2[nH]c2c1cccc2,,1,0.0,0.9698901793299691,0.9698901793299691,12
+CCCCC/C=C/C/C=C/CCCCCCCC(=O)O,,0,0.8473239485591036,0.1359013301621378,0.9832252787212414,7
+CCN(S(=O)(=O)c1ccc(cc1)N)CC,,1,0.23529496671075892,0.4729415761717914,0.7082365428825503,3
+c1ccc2c(n1)[C@@H]1O[C@@H]1[C@@H]1[C@H]2O1,,0,0.9138120252543354,0.0,0.9138120252543354,2
+OC(=O)Cc1cccc(c1)[N+](=O)[O-],,1,0.3260722360027059,0.5633751084166528,0.8894473444193587,16
+OC(C1CO1)CO,,0,0.5229119963540286,0.47708800364597165,1.0000000000000002,120
+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,,0,0.7830315002185698,0.21696849978143015,1.0,9
+N[C@@H](C(=O)O)CS,,0,0.5728669589194102,0.3452521839151899,0.9181191428346002,113
+CCOP(=O)(N1C2C1c1ccccc1-c1c2cccc1)OCC,,1,0.0,0.9999999999999999,0.9999999999999999,4
+ClCCNCCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl.Cl.Cl.O,,1,0.0,0.9999999999999998,0.9999999999999999,11
+Nc1sc2c(n1)c(C)ccc2,,1,0.3568541742915698,0.5292787358923043,0.8861329101838742,20
+Cc1nnc(c(=O)n1N)c1ccccc1,,,,,0.8952616591168725,1
+COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1cccc2)C,,1,0.0,0.9719018481485694,0.9719018481485694,3
+C[Si](O[Si](C)(C)C)(O[Si](C)(C)C)C,,0,0.8259851298852636,0.0,0.8259851298852636,2
+Cl/C=C(/c1cc(Cl)c(cc1Cl)Cl)\OP(=O)(OC)OC,,0,0.9322156713345512,0.0,0.9322156713345512,2
+OC(=O)Cc1c[nH]c2c1cccc2,,0,0.8328018545391919,0.0,0.8328018545391919,6
+CCN(c1ccc2c(c1)oc1-c(c2c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)ccc(=[N+](CC)CC)c1)CC.[Na+],,1,0.42847240103304535,0.5715275989669548,1.0000000000000002,51
+O=Nn1cc(c2c1cccc2)CC(C(=O)O)O,,1,0.44225173697822856,0.5577482630217714,1.0,2
+N#CC(=C(C#N)C#N)C#N,,0,0.8233906724626755,0.0,0.8233906724626755,3
+CC(COC[C@@H]1OC1)(COC[C@@H]1OC1)C,,0,0.48112326889191853,0.2459795470649844,0.7271028159569028,3
+[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Cl,,1,0.2013869504023623,0.6765750990808462,0.8779620494832086,9
+Nc1ncnc2c1ncn2C(c1ccccc1)c1ccccc1,,1,0.13976499085668057,0.7638089071079972,0.9035738979646777,7
+O=C1C=C(O)c2c(C1=O)cccc2,,1,0.0,0.9078062988011791,0.9078062988011791,2
+OC[C@@H](CCl)Cl,,1,0.30990085997783834,0.6408556435128245,0.9507565034906629,3
+C[C@H](CCl)O,,1,0.13635215019161093,0.8102895469028286,0.9466416970944395,7
+c1cc2ccc3c4c2c(c1)cc1c4c(C=C1)cc3,,1,0.0,0.9525810632989689,0.9525810632989689,4
+OS(=O)(=O)c1ccc2c(c1)ccc(c2)Oc1ccc2c(c1)ccc(c2)S(=O)(=O)O,,0,0.4867173374936361,0.31277980635500485,0.7994971438486409,28
+Oc1[nH]cnc2-c1cnn2,,1,0.3997679214837627,0.4841535078155316,0.8839214292992943,17
+BrCCSCC(C(=O)OC)NC(=O)C,,1,0.0,1.0,1.0,3
+c1ccc2c(c1)c1Cc3ccc4c(c3Cc1cc2)cccc4,,1,0.0,0.9432064520989302,0.9432064520989302,4
+COc1ccc(cc1N)[N+](=O)[O-],,1,0.14665719309511863,0.7174273515190603,0.8640845446141789,18
+COC[C@H]1CO1,,0,0.48309777575428087,0.399928077693396,0.8830258534476768,119
+Nc1ccc(c(c1)N)O,,1,0.0,0.9194764249083637,0.9194764249083637,3
+OC(=O)C/C(=C\C(=O)O)/C(=O)O,,0,0.8653635141042615,0.13463648589573873,1.0000000000000002,14
+N/C(=N\OS(=O)(=O)O)/c1ccccc1,,1,0.0,0.7799907159900974,0.7799907159900974,2
+COCC(=O)N(c1c(C)cccc1C)C(C(=O)O)C,,0,0.8167643924087431,0.0,0.8167643924087431,5
+N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)C(=O)O)cccc1,,1,0.12331373800384533,0.8694337266513329,0.9927474646551782,31
+CC(CCC[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)OC(=O)C)C)C,,0,0.7468016992966341,0.25319830070336596,1.0,28
+CN[C@@H]([C@H](c1ccccc1)O)C,,0,1.0000000000000002,0.0,1.0000000000000002,7
+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,,0,0.9978197043217697,0.0,0.9978197043217697,3
+CC(NC(=O)/C=C\c1ccc(o1)[N+](=O)[O-])C,,1,0.0,1.0,1.0,4
+CC1c2ccccc2-c2c1cccc2,,1,0.24971462436820502,0.6606478283261208,0.9103624526943258,26
+[O-][N+](=O)c1ccc2-c3ccccc3CCc2c1,,1,0.06179403903661068,0.824246600780525,0.8860406398171357,27
+ClC1=C(Cl)C(=O)C(=C(C1=O)Cl)Cl,,0,0.8504468266048988,0.0,0.8504468266048987,4
+COc1cc(ccc1O)C[C@H]1CO1,,1,0.0,1.0000000000000002,1.0000000000000002,8
+O=C(Nc1ccc(cc1)C)CC(=O)C,,0,0.9636767024708153,0.0,0.9636767024708153,2
+CN(CCCNc1c2ccccc2nc2c1c(ccc2N(CCOC(=O)C)CCOC(=O)C)[N+](=O)[O-])C,,0,0.5107590291302396,0.35722083838655366,0.8679798675167932,148
+O=C(c1c(O)cc(cc1O)C(=O)O)C1CC1,,,,,,0
+COC1C(N)CC(OC1C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO,,1,0.04002580531736819,0.9599741946826319,1.0,25
+OC(=O)CNC(=O)c1ccc(cc1)[N+](=O)[O-],,,,,0.7074255153185793,1
+COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,,1,0.2403428573641367,0.48778803451751696,0.7281308918816537,3
+COc1ccc(cc1C(C)(C)C)O,,0,0.7997080422587381,0.0,0.7997080422587381,3
+CCN(C(=S)SSCC(C(=O)O)NC(=O)C)CC,,,,,,0
+Nc1ccc(cc1)S(=O)(=O)N,,0,0.9527937958739022,0.0,0.9527937958739022,11
+ClC[C@@H]1[C@H](CCl)[C@@]2(C([C@@]1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl,,0,0.9999999999999999,0.0,0.9999999999999999,2
+C1CCc2c(C1)c1-c3ccccc3-c3c1c(c2)c1ccccc1c3,,1,0.23564315091567453,0.7326357595510745,0.9682789104667492,4
+c1ccc(cc1)Cc1ccc(cc1)C[C@H]1CO1,,1,0.0,0.9144450062944293,0.9144450062944293,4
+COc1ccc2c(c1)c1oc(=O)ccc1c(c2)[N+](=O)[O-],,,,,0.7799265591914536,1
+Clc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,0.9438995882963712,0.9438995882963711,5
+COC(=O)C=C,,0,0.49329036533463916,0.40384716558546224,0.8971375309201015,121
+OCc1cnc2c(n1)c1nc(n(c1cc2)C)NS(=O)(=O)O,,0,0.9520744524462641,0.0,0.952074452446264,3
+OC1c2ccccc2-c2c(C1O)c1ccccc1cc2,,1,0.40481908239006337,0.5951809176099367,1.0,5
+O=Nc1ccc(cc1)Oc1ccccc1,,1,0.1886952681253821,0.6893629424141292,0.8780582105395113,18
+CCCCCC[C@@H](OC(=O)C)C/C=C\CCCCCCCC(=O)OC,,0,0.6796612463865811,0.3203387536134187,0.9999999999999999,3
+CNCCCC(=O)O,,1,0.45915838318094204,0.46314909853435005,0.9223074817152921,71
+Brc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,0.9184692563762255,0.9184692563762255,2
+[O-][n+]1cnc2c(c1N)ncn2C(c1ccccc1)c1ccccc1,,1,0.11986402444356128,0.7902380663322432,0.9101020907758046,8
+CC1(CO1)C=C,,0,0.7604661702595152,0.23953382974048482,1.0,4
+OCC=O,,1,0.4465154492120905,0.47064138872644873,0.9171568379385393,128
+c1ccc2c(c1)c(CCC1CO1)ccc2,,1,0.0,0.9356292769976635,0.9356292769976635,8
+OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N,,1,0.3084087120744767,0.6181772408635894,0.926585952938066,3
+NNc1ccc(cc1)C(=O)O,,1,0.062391622248172275,0.7983586047690912,0.8607502270172633,14
+O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1,,1,0.0,0.921888450080838,0.921888450080838,7
+ClCC1=C(Br)C(=O)OC1,,1,0.0,0.95124517914086,0.95124517914086,2
+Cc1ccccc1N,,1,0.32898571881104594,0.6710142811889542,1.0000000000000002,9
+CC(=O)Nc1ccc(cc1)Oc1ccccc1,,1,0.18798372334755378,0.6786125873954633,0.866596310743017,9
+c1cc2C=Cc3c2c(c1)cc1c3ccc2c1C=C[C@@H]1[C@H]2O1,,1,0.0,0.9022528406605118,0.9022528406605118,2
+O=c1ccc2c(o1)cc1c(c2)cco1,,1,0.3307325319180628,0.5133596602472394,0.8440921921653023,5
+Brc1ccc2c(c1)[nH]c(c2)C(=N)N,,,,,0.7540374745054911,1
+C/C=N\O,,1,0.39977308075330026,0.5510892423175667,0.9508623230708669,7
+CN(C(=O)c1cccnc1S(=O)(=O)N)C,,0,0.8370686555574016,0.0,0.8370686555574016,3
+Cn1nc(c(c1)C(=O)Nc1cccc2c1[C@H]1CC[C@@H]2[C@H]1C(O)(C)C)C(F)F,,0,1.0,0.0,1.0,2
+COC(=O)C12OC2(C)C(OC1=O)C,,1,0.2892359978620494,0.6337307666196087,0.9229667644816582,6
+Fc1ccc2c(c1)sc(n2)c1nc2c(s1)cc(cc2)F,,,,,0.7533750350749461,1
+CCC[C@](COC(=O)N)(COC(=O)NC(C)C)C,,,,,,0
+[O-][N+](=O)c1cc(N)c(c(c1)N)C,,1,0.18671936360517646,0.7239121065387224,0.9106314701438988,24
+ClCCOP(=O)(OCCCl)OCCCl,,1,0.2763199578223095,0.6508892130598339,0.9272091708821435,3
+CCOC(=O)C(=C)C,,0,0.46769122301758614,0.440538580840348,0.9082298038579341,49
+CC(=O)N1CNC(=O)N(C1=O)C(=O)C,,0,0.7231847613025372,0.0,0.7231847613025373,2
+[O-][N+](=O)c1ccc(c(c1C)[N+](=O)[O-])C,,1,0.28272391292378046,0.6225796968811277,0.9053036098049081,22
+COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,,,,,,0
+CCCn1cc2c3c1cccc3C1C(C2)N(C#N)CC(C1)C,,1,0.0,1.0,1.0,5
+Cc1c2ccc3c(c2cc2c1cccc2)cccc3,,1,0.12047646037093712,0.867620632509094,0.9880970928800311,32
+CC(C(CCl)Br)Br,,1,0.24313555162522799,0.7568644483747721,1.0,4
+Oc1ccc2-c3c4c(-c2c1)ccc(c4ccc3)[N+](=O)[O-],,1,0.0,0.9997328055373031,0.9997328055373031,3
+OC(=O)CN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+],,0,0.9999999999999998,0.0,0.9999999999999998,2
+CCCC[C@H](C=O)CC,,0,0.947288985614847,0.0,0.9472889856148469,4
+CS(=O)(=O)OCCCNCCCOS(=O)(=O)C.Cc1ccc(cc1)S(=O)(=O)O,,1,0.0,0.9999999999999999,0.9999999999999999,2
+CCOC(=O)c1ccccc1c1c2-c(oc3c1cc(C)c(c3)NCC)cc(=NCC)c(c2)C,,0,0.8284638526554466,0.1715361473445535,1.0,46
+CCCCCNc1snc2c1cccc2,,0,0.9574646553599536,0.0,0.9574646553599536,11
+Fc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],,1,0.0,0.9295485420036139,0.9295485420036139,20
+Cc1cc2n(C)c(nc2c2c1nccn2)N,,1,0.103457894696706,0.8574692177402181,0.9609271124369241,9
+COc1cc(CNC(=O)[C@H](Br)C)ccc1OC,,1,0.0,1.0000000000000002,1.0000000000000002,5
+CCC/C=N\O,,1,0.2331683042941667,0.7233996208372715,0.9565679251314383,4
+O=C/C=C/c1ccccc1,,1,0.42838673363354474,0.5716132663664554,1.0000000000000002,30
+N#CCC[C@](C#N)(CBr)Br,,1,0.0,0.7102949417351319,0.7102949417351319,3
+Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccccc1,,1,0.35420382082163554,0.5483195978285905,0.9025234186502261,25
+N#Cc1nn(c(c1S(=O)(=O)O)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,,0,0.8080081453363915,0.07702379411399822,0.8850319394503898,10
+O1CCOCCOCCOCCOCCOCC1,,0,0.9716069417829128,0.0,0.9716069417829128,2
+CCN(CC#CC(OC(=O)C(c1ccccc1)(C1CCCCC1)O)(C)C)CC,,0,1.0,0.0,1.0,4
+O=NN(C(=O)[C@@H]1CCCN1C(=O)C)CC(=O)O,,1,0.38626886503710145,0.4382946206478216,0.824563485684923,4
+c1ccc2c(c1)c1ccccc1c1c2cccc1,,1,0.0,0.9478507798704646,0.9478507798704646,3
+OCC(CNC(=O)c1c(I)c(N(C(=O)C)CC(CN(c2c(I)c(C(=O)NCC(CO)O)c(c(c2I)C(=O)NCC(CO)O)I)C(=O)C)O)c(c(c1I)C(=O)NCC(CO)O)I)O,,0,1.0000000000000002,0.0,1.0000000000000002,2
+OC(COC(=O)C(=C)C)COc1ccc(cc1)C(c1ccc(cc1)OCC(COC(=O)C(=C)C)O)(C)C,,0,0.8947241529968183,0.1052758470031818,1.0,37
+OC(=O)c1cn2C(C)COc3c2c(c1=O)cc(c3C1(N)CC1)F,,1,0.48436862468668457,0.5156313753133154,1.0,13
+C=CC(c1cc2cc3CC(Oc3cc2oc1=O)C(OC(=O)C)(C)C)(C)C,,0,0.690919388586582,0.30908061141341825,1.0000000000000002,23
+N#CCCN(c1ccc(cc1)N=Nc1ccc2c(c1)scn2)C,,1,0.07241885610860747,0.7969809744829149,0.8693998305915225,11
+Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,,0,0.8017253854696209,0.0,0.8017253854696209,4
+O[C@@H]1[C@@H](O)[C@H]2O[C@]32c2c1cccc2-c1c3ccc2c1cccc2,,1,0.0,0.9886980168436454,0.9886980168436454,4
+CNP(=S)(N1CC1)N1CC1,,1,0.2939324677207154,0.6443000978185588,0.9382325655392743,3
+c1ccc2c(c1)cc1c(c2[C@@H]2CO2)cccc1,,1,0.13538892217710577,0.8393496363846958,0.9747385585618015,28
+CC1(O)C=Cc2c3C1(O)CCc3c1c(c2)c2ccccc2cc1,,1,0.0,0.9154992305534138,0.9154992305534138,2
+BrC(C1=C(Br)C(=O)OC1O)Br,,1,0.0,0.9623725268115944,0.9623725268115944,7
+OCc1ccc2c(c1)nc1c(c2C)ccc2c1cccc2,,1,0.4795594041871445,0.4874742084195658,0.9670336126067103,4
+CCCC[C@H](CN)CC,,0,0.8422319763937874,0.10432079133459349,0.9465527677283808,87
+CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC,,0,0.9545119432102825,0.0,0.9545119432102824,10
+Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,,,,,,0
+c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)cc2,,1,0.090474123935461,0.8811770832790092,0.9716512072144703,32
+OC[C@H]1O[C@@H](O[C@]23CCC4[C@@](C2)(CC3=C)CCC2[C@@]4(C)CCC[C@@]2(C)C(=O)O[C@@H]2O[C@@H](CO)C([C@H](C2O)O)O)[C@@H]([C@H](C1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O,,0,0.9171489826602424,0.06713371353262547,0.9842826961928678,14
+c1ccc(cc1)c1ccccc1OC[C@H]1CO1,,1,0.0,1.0,1.0,2
+O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,,,,,0.8705813981681325,1
+Cc1ccccc1Br,,0,0.8066346965949068,0.12927881867584343,0.9359135152707502,43
+OCc1cc2ccccc2c2c1c1ccccc1cc2,,1,0.1760629230512045,0.7855220524780939,0.9615849755292984,22
+N#N=Nc1nc2c(n1C)ccc1c2cccc1,,1,0.0,0.957163698519336,0.957163698519336,4
+OC(=O)/C=C/C=C/C(=O)O,,0,0.5124247405465836,0.39612373025486636,0.9085484708014498,11
+CO/N=C(\c1ccccc1Oc1ncnc(c1F)O)/C1=NOCCO1,,,,,0.803701456665707,1
+NC(=S)Nc1cccc2c1cccc2,,0,0.7458856364002538,0.0,0.745885636400254,2
+S=C=Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],,1,0.14493673057343046,0.7137219760023203,0.8586587065757508,6
+CCn1cc(C(=O)O)c(=O)c2c1nc(C)cc2,,,,,0.7247192057976715,1
+ONc1ccc2c(n1)n1cccc(c1n2)C,,1,0.0,0.9132981653005996,0.9132981653005996,2
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,,0,0.5552304313083531,0.32763158795299024,0.8828620192613434,3
+Clc1ccc(cc1)c1nc2c(o1)cccc2,,0,0.7841273380240239,0.11549297732146263,0.8996203153454866,7
+CC[C@@H]1NC(=O)c2c(N1)cc(c(c2)S(=O)(=O)N)Cl,,0,0.8139259231593103,0.0,0.8139259231593103,3
+CC(=O)Nc1ccc2-c3c(Cc2c1OC(=O)C)cccc3,,0,0.5263177921122663,0.45933660735329135,0.9856543994655576,10
+Cc1ccc(cc1)[C@H]1OC1,,1,0.2523855747008667,0.6017718901183404,0.8541574648192072,27
+O=C1OC(=O)c2c1c(Br)c(c(c2Br)Br)Br,,0,0.8172449866305015,0.0,0.8172449866305015,5
+Nc1cc(C)c(c(c1)[N+](=O)[O-])N,,1,0.0,0.9703513962404303,0.9703513962404303,3
+SC[C@H]([C@@H]1CC[C@H]([C@@H](C1)S)C)C,,0,0.6240719092129898,0.20202854637443404,0.826100455587424,4
+C[C@@H]1CCC[C@@H](N1CCC[C@](c1ccccn1)(c1ccccc1)O)C.Cl,,0,0.5184834308905927,0.48151656910940743,1.0,18
+ClN1C(=O)N(C(C1=O)(C)C)Cl,,,,,,0
+COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3,,1,0.12442590993984402,0.8320754937074717,0.9565014036473155,15
+Oc1c2-c3ccccc3-c3c2c2c4c1cccc4ccc2cc3,,1,0.20764039824398015,0.7788015379157591,0.9864419361597392,19
+Clc1cccc(c1O)Cl,,0,0.6925985107768899,0.17577042423480707,0.868368935011697,19
+ClCCN(c1ccc2c(c1)cccc2)CCCl,,,,,0.8082146428538262,1
+OCC(C(c1ccccc1)N=N#N)O,,1,0.0,0.7435645870163201,0.7435645870163201,2
+Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,,,,,,0
+OC(=O)CCC(=O)O.CN(CCO[C@](c1ccccn1)(c1ccccc1)C)C,,0,0.9999999999999998,0.0,0.9999999999999999,6
+Br[C@H]1[C@H](Cl)[C@H](Br)[C@@H]([C@H]([C@H]1Br)Br)Br,,0,0.7068277678237415,0.2931722321762586,1.0,3
+Fc1ccc2c(n1)cccc2,,1,0.32672497490189345,0.6442851624641144,0.9710101373660077,3
+CC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CC=C3C(C1CC2)(C)CCC(C3)O)C,,1,0.4664931165830055,0.5335068834169943,0.9999999999999999,13
+c1ccc2c(-c3ccc4c(c3C2)c2ccccc2cc4)c1,,1,0.17427739508989945,0.8019888620890956,0.976266257178995,17
+CS(=O)(=O)O.CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)CO)CC,,1,0.0,0.9413282875452262,0.9413282875452262,2
+S=c1ssc(c1C)c1cnccn1,,,,,,0
+Cc1ccc2c(c1)cccc2C,,0,0.44793113847705646,0.4285894971670902,0.8765206356441466,16
+[O-][N+](=O)c1cccc2c1nc1ccccc1n2,,1,0.0,0.9251457207104437,0.9251457207104437,8
+OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1,,1,0.0,0.9403417292623583,0.9403417292623583,3
+CO[C@@H]1OC1(C)C,,1,0.29006255935262487,0.7099374406473749,0.9999999999999999,20
+CCC(c1cc(n2nc3c(n2)cccc3)c(c(c1)C(CC)(C)C)O)(C)C,,0,0.8745564372262737,0.0,0.8745564372262737,2
+OC1C2OC2c2c(C1O)cccn2,,0,0.7925441226926481,0.0,0.7925441226926481,3
+CCc1c2C3NC3c3c(-c2cc2c1cccc2)cccc3,,1,0.0,0.9653762719293932,0.9653762719293931,13
+CCCC(=O)Cl,,0,0.47715055137995543,0.42726806768535863,0.9044186190653142,99
+N#Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,,1,0.0,0.9708539134676595,0.9708539134676596,7
+CC(=O)Nc1cccc(c1)C,,0,0.48913988533119784,0.3960843068178905,0.8852241921490883,9
+[O-][N+](=O)c1ccc2c(c1)c1ccccc1s2,,1,0.0,0.9630905096217022,0.9630905096217022,30
+CC(=O)Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)NC(=O)C,,0,0.5809310993953637,0.2852789351526293,0.866210034547993,6
+CCOC(=O)C(=NNc1ccc(cc1Cl)c1ccc(c(c1)Cl)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC,,0,0.9681528772739798,0.0,0.9681528772739798,2
+c1cc2ccc3c4c2c(c1)ccc4ccc3,,1,0.0,0.9201031901640945,0.9201031901640945,2
+CCOC(=O)CCl,,1,0.4615418030429691,0.4702291907686062,0.9317709938115752,2
+O=Cc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],,1,0.08160679564645594,0.7431291177254429,0.8247359133718989,29
+CS(=O)(=O)OCCCCOS(=O)(=O)C,,1,0.0,0.8258649532135001,0.8258649532135001,2
+CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)O)O.[Na+],,0,1.0,0.0,1.0,9
+CN1CC(O)c2c3C1Cc1ccccc1-c3c1c(c2)OCO1,,1,0.1925912847057067,0.8074087152942934,1.0,5
+FC(C(F)(F)F)Cl,,0,0.9408851497058234,0.0,0.9408851497058234,2
+O=C/C=C/c1ccc(cc1)N(C)C,,,,,0.7104545023934197,1
+CC1=Cc2nc3c(c(c2C(C1O)O)C)ccc1c3cccc1,,1,0.0,0.9442056291615032,0.9442056291615032,2
+c1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,1.0,1.0,4
+Oc1cnc2c(c1)cccc2,,0,0.972682599404451,0.0,0.972682599404451,3
+Oc1ccc2c(c1)[nH]c1c2CCN=C1C.Cl,,0,0.5522690388351765,0.28902213803189025,0.8412911768670668,3
+ClCC[N+](CCCl)(C)[O-],,1,0.0,1.0000000000000002,1.0000000000000002,2
+N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,,0,0.9182394559310751,0.0,0.918239455931075,3
+OC(=O)CC[C@@H](C(=O)O)N.[K+].O,,0,1.0,0.0,1.0,4
+Nc1ccccc1S(=O)(=O)O,,0,0.8276186174260155,0.06310559948061355,0.8907242169066291,14
+[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1cc2)[N+](=O)[O-],,1,0.0,0.918959302922897,0.9189593029228968,3
+Cc1ccc(cc1)C[C@@H]1OC1,,1,0.189356261596508,0.8106437384034919,1.0,30
+Cc1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1,,1,0.06220742096880687,0.9158258906348642,0.9780333116036711,31
+CC(Oc1ccc2c(c1)occ(c2=O)c1ccccc1)C,,,,,0.7387437465067209,1
+COC(CCOC(=O)C)C,,0,0.5582062194541019,0.34886708458853355,0.9070733040426355,42
+COC(=O)C(=C)C,,1,0.0,0.9174702284981551,0.9174702284981551,2
+C[C@@H]1C[C@H]2OC(=O)[C@@]3([C@H]2[C@H]([C@@]2([C@H]1C=CC2=O)C)O[C@]3(C)O)C,,0,0.6222392904032208,0.2133233809492534,0.8355626713524741,46
+BrC(C=O)CBr,,1,0.0,1.0,1.0,2
+c1ccc2c(c1)c(CC[C@H]1CO1)ccc2,,1,0.0,0.9356292769976635,0.9356292769976635,8
+N#N=Nc1nc2c(n1C)c(C)cc1c2cccn1,,1,0.126752517897338,0.8190540236000411,0.945806541497379,7
+Brc1nn(c(c1)c1nc(=O)c2c([nH]1)c(C)cc(c2)C(=O)O)c1ncccc1Cl,,0,0.8751950359837208,0.0,0.8751950359837208,4
+Fc1ccc2-c3c(-c4c2c1ccc4)cc1c(c3)cccc1,,1,0.25779406010457934,0.7233862661762979,0.9811803262808771,11
+Cn1c(N)nc2c1c1cccnc1cc2,,1,0.0,0.9547147400182114,0.9547147400182114,5
+ONc1[nH]cnc2-c1ncn2,,0,0.5215933310336223,0.4510195655918328,0.9726128966254551,20
+ONc1cc(NO)c(c(c1)[N+](=O)[O-])C,,0,0.45702120029159493,0.42326263284458593,0.8802838331361807,4
+OC(=O)c1cccc2c1nccc2,,0,0.5107308470412286,0.36032046772399434,0.871051314765223,21
+Nc1ccc2c(c1C(C)(C)C)cccc2,,,,,0.7423971056313994,1
+[O-][N+](=O)NC,,1,0.45562439788674913,0.48526818245643744,0.9408925803431865,89
+C=CC(=O)OCCOCCOC(=O)C=C,,0,0.8222109522525431,0.09340678015896589,0.915617732411509,9
+[O-][N+](=O)c1cnc(n1C)C,,1,0.2496270469121144,0.5163185769972801,0.7659456239093946,3
+Nc1ccc(cc1)/C=C/c1ccccc1,,1,0.0,0.9353336677368363,0.9353336677368363,5
+Nc1ccc(cc1)S(=O)(=O)Nc1cnc2c(n1)cccc2Cl,,0,0.7751354502685509,0.0,0.7751354502685509,8
+ClC/C(=C(\C(=O)O)/Cl)/C=O,,1,0.0,0.9526516458799358,0.9526516458799358,3
+OC(=O)CCCC[C@@H]1SC[C@H]2[C@H]1NC(=O)N2,,,,,,0
+c1cc[n+]2c(-c3cccc[n+]3CC2)c1,,1,0.11189727739239587,0.6519130834236275,0.7638103608160235,7
+Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)C1C=COC1O2)CCC(O)(C)C,,1,0.0,0.9999999999999998,0.9999999999999999,5
+S=C=Nc1cccc2c1cccc2,,0,0.3834972535202899,0.3805146085635015,0.7640118620837913,2
+COCC(=O)O,,0,0.9461729490645092,0.0,0.9461729490645092,2
+Oc1cccc2c1c1c(cc2)[nH]c2c1c1ccccc1cc2,,1,0.0,0.9790054625622718,0.9790054625622718,4
+ClC(=C(SSc1ccccc1[N+](=O)[O-])F)Cl,,1,0.0,0.9219879655376615,0.9219879655376616,2
+CCCOC(c1ccccc1)(c1ccccc1)C(=O)OC1CCN(CC1)C.Cl,,0,0.7306636580676514,0.2693363419323489,1.0000000000000002,22
+C=CCCC1CO1,,0,0.6494196787123485,0.35058032128765154,1.0,3
+N#C/C=C/C#N,,0,1.0,0.0,1.0,2
+Nc1[nH]cnc2-c1nc(n2)c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.940514566206246,0.940514566206246,2
+Cc1c2ccccc2c(c2-c3c4c(-c12)cccc4ccc3)C,,1,0.26291272605901844,0.6585952310322506,0.9215079570912691,7
+Oc1cc2ccc(c3c2c2c1cccc2cc3)[N+](=O)[O-],,1,0.0,0.9876574554542548,0.9876574554542548,4
+C/C(=C/CC/C=C(\CC/C=C(\CCC=C(C)C)/C)/C)/CC/C=C(\CCC=C(C)C)/C,,0,0.7121977178043389,0.1976950780368797,0.9098927958412185,14
+Cc1ccc2c(-c3ccccc3C2C)c1,,1,0.0,1.0000000000000002,1.0000000000000002,5
+FC(C(F)(F)F)F,,0,0.9662023445223726,0.0,0.9662023445223726,2
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)O,,0,0.9409810202078192,0.0,0.9409810202078192,2
+ONC(=O)CNC(=O)c1ccccc1,,,,,,0
+Sc1[nH]cnc2-c1ncn2,,1,0.0,0.9816339315036987,0.9816339315036987,2
+CCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F,,0,0.9936583620176689,0.0,0.9936583620176689,2
+Nc1ccc2c(c1)nc1c(c2)ccc(c1)N.Cl,,1,0.0,1.0000000000000002,1.0000000000000002,4
+CCCCNCC,,0,0.694053368101598,0.18081542509114681,0.8748687931927447,147
+O=Nc1cc(ccc1C)[N+](=O)[O-],,1,0.1773044191866429,0.768015790763,0.9453202099496427,61
+CC[Si](CC)(Cl)Cl,,0,0.5020495613792224,0.26218529585988,0.7642348572391024,3
+Nc1cccc2c1snc2,,0,0.4909789156491015,0.3863263388621474,0.8773052545112489,36
+O=NN1CSCC1,,1,0.2707096131865802,0.6569187425964,0.9276283557829802,20
+c1cc2C=Cc3c2c(c1)cc1c3c2ccccc2cc1,,1,0.0,0.9955165259435975,0.9955165259435975,11
+[O-][N+](=O)c1cc(ccc1Cl)C(F)(F)F,,0,0.9526074039102036,0.0,0.9526074039102036,2
+OCCC(CCC=C(C)C)C,,0,1.0,0.0,1.0,5
+ClCC(=O)Nc1c(CC)cccc1CC,,,,,0.7621792001059596,1
+OC1C(O)C(O)COC1(O)CNc1ccc(cc1)C,,1,0.2666609030023857,0.6267074202323695,0.8933683232347552,3
+Cc1nc(Nc2cccc(c2)O)nc(c1)C1CC1,,0,0.8464279267959921,0.0,0.8464279267959921,2
+OCCNc1ccc(c(c1)O)C,,0,0.5635405060485111,0.26696582764410326,0.8305063336926145,9
+CC(=O)NC(C(=O)O)CS/C(=C(/C(F)(F)F)\F)/F,,0,0.8613849654934431,0.0,0.8613849654934431,2
+[O-][N+](=O)C(CC)CCOCN1C=CN(C1/C=N/O)C,,0,0.7353020872656283,0.0,0.7353020872656283,2
+ClC(C1=C(Cl)C(=O)OC1)Cl,,1,0.059978789571750145,0.8720323291372436,0.9320111187089938,29
+OC/C=C(\C=C/C=C(\C=C/C1=C(C)CCCC1(C)C)/C)/C,,0,0.9248164682295712,0.0,0.9248164682295712,2
+BrCc1ccccc1,,0,0.6521410164617255,0.26606582906475,0.9182068455264756,25
+CCCCN(C[C@@H](CCO)O)N=O,,1,0.12357694432938493,0.7964805042597215,0.9200574485891063,27
+[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,,0,0.9197907593015547,0.0,0.9197907593015547,4
+OC(c1cc(Cl)c(c(c1)C(F)(F)F)N)CNC(C)(C)C,,,,,,0
+CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C,,0,0.7657421685120648,0.1456068308595694,0.9113489993716342,93
+O[C@@H]1C=Cc2c(C1)cc1c3c2ccc2c3c(cc1)ccc2,,1,0.0,0.9999999999999998,0.9999999999999998,4
+NC1CCCCC1.OCCCN[P@](=O)(N(CCCl)CCCl)O,,1,0.0,1.0,1.0,7
+Nc1cc(N)c(cc1N=Nc1ccccc1)C,,1,0.0,1.0000000000000002,1.0000000000000002,9
+OC(=O)c1ccc(cc1)Cl,,0,0.9399540891328984,0.0,0.9399540891328984,3
+ON(c1ccc(cc1)Oc1ccc(cc1)Cl)C(=O)C,,1,0.0,0.9389335750655956,0.9389335750655956,4
+Cc1ccc2c(c1)C(=O)c1c(C2=O)cccc1,,1,0.23975954131606908,0.6213167772943204,0.8610763186103895,14
+Clc1cccc(c1)Br,,0,0.7555626827221845,0.10359795027286894,0.8591606329950534,16
+CN(C(=O)Nc1ccc(cc1)Cl)C,,0,0.4988760023300809,0.3559680406842799,0.8548440430143609,7
+CN1CCc2c3[C@H]1Cc1ccccc1-c3c1c(c2)OCO1,,1,0.0,1.0,1.0,4
+BrCC1CN(C)C2C(C1)c1cccc3c1c(C2)c[nH]3,,1,0.13276145349458657,0.8672385465054134,1.0,15
+CNC(=O)Oc1ccc(cc1)c1ccccc1,,1,0.26370920169152395,0.521789621400756,0.7854988230922799,3
+O(CC1CCC2C(C1)O2)CC1CCC2C(C1)O2,,1,0.3965679595916883,0.4230135628285925,0.8195815224202807,2
+COC(=O)/C(=C/c1ccc(o1)Br)/C#N,,0,0.9006880252195533,0.0,0.9006880252195533,2
+OC(=O)c1cccc(c1)C(F)(F)F,,0,0.6068577381492417,0.2841206720513315,0.8909784102005731,15
+OC1C(N)CC(OC1C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)C(=O)C,,1,0.04438875942697855,0.9556112405730213,0.9999999999999999,22
+OC(=O)c1ccccc1S(=O)(=O)N,,0,0.7160977697225637,0.20729570266414107,0.9233934723867047,26
+O/N=C/C1N(COCCC([N+](=O)[O-])(C)C)C=CN1C,,,,,0.7002336199170519,1
+CC(N(C(=S)NC(C)(C)C)C(=O)Nc1ccccc1)C,,0,0.886224184244677,0.0,0.886224184244677,2
+Clc1ccc(cc1)Br,,0,0.9190004540973018,0.0,0.9190004540973018,2
+OC1=NS(=O)(=O)c2c1cccc2.[Na+],,0,0.7033726264915345,0.06200325648814626,0.7653758829796807,12
+CN(c1ccc(cc1)/N=N/c1ccc2c(c1)scn2)C,,1,0.0,1.0,1.0,3
+NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)Cc1ccccc1,,0,0.7067017043077581,0.29329829569224186,1.0,52
+Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,,0,0.40949132053877146,0.3998868672731364,0.8093781878119077,8
+CC1C=Cc2c1c1c(cc2)ccc2c1cccc2,,1,0.0,0.9389349418601048,0.9389349418601048,2
+CCOC(/C=C(\CCC=C(C)C)/C)OCC,,0,0.6969513020742022,0.11297680973682202,0.8099281118110242,7
+CSCC[C@@H](C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl,,0,0.8376609559690236,0.12439112373016066,0.9620520796991844,14
+c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,,1,0.035718344023955614,0.9371888319645638,0.9729071759885194,55
+[O-][N+](=O)c1cccc2c1nc1cccc(c1n2)[N+](=O)[O-],,1,0.046231166505004126,0.8418256175747784,0.8880567840797825,18
+Clc1c(O)cc(c(c1Cl)Cl)Cl,,0,0.9593944406505681,0.0,0.9593944406505682,3
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2cccc3)ccc1,,1,0.0368944402432892,0.9529921916837039,0.9898866319269931,26
+ClC[Si](C=C)(C)C,,1,0.2601680141016909,0.5559006468055157,0.8160686609072065,3
+Clc1cccc2c1nccc2,,1,0.0,0.9744422983187129,0.974442298318713,3
+c1ccc2c(c1)c1ccc3c4c1c(c2)C1NC1c4ccc3,,1,0.0,1.0000000000000002,1.0000000000000002,14
+C1CCC(CC1)N=C=NC1CCCCC1,,0,0.7099515682349453,0.11292045186323658,0.8228720200981818,7
+O=C(NC(C)(C)C)/C=C/c1ccc(o1)[N+](=O)[O-],,1,0.0,0.8820551843142347,0.8820551843142346,4
+CC(C(C)(C)C)OP(=O)(Cl)C,,0,1.0,0.0,1.0,2
+O=C1CSC(=S)N1,,1,0.15742834724630125,0.6403686230382177,0.797796970284519,15
+OCC(=O)C1(O)CC(OC2OC(C)C(C(C2)N(C)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2,,1,0.03892236994335199,0.9483697063070035,0.9872920762503555,26
+N#CC1=Cc2c3c1cccc3ccc2,,1,0.0,0.8053318770959875,0.8053318770959875,4
+COc1c2cc3OCOc3cc2nc2c1cco2,,1,0.0941161772817251,0.7958871726264456,0.8900033499081708,9
+CC(C(=O)N(c1ccc(cc1)Cl)O)C,,,,,,0
+Cc1ccc(cc1)c1nc2n(c1[N+](=O)[O-])CCS2,,1,0.0,0.8416213190623876,0.8416213190623876,7
+Clc1ccc(c(c1)Cl)Cl,,0,0.8098363397581098,0.08396381352288126,0.893800153280991,20
+CCNc1nc(NC(C)C)[nH]c(=O)n1,,0,0.8116450290097431,0.0,0.8116450290097431,5
+ClCc1ccc(cc1)Br,,0,0.89810175776253,0.0,0.89810175776253,4
+O[C@@H]1CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H]([C@H](O2)C[C@H](/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H]([C@H]([C@H]([C@@H](OC(=O)C[C@@H](C1)O)C)C)O)C)O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)N)O)C(=O)O,,0,0.5015962512279866,0.37552167769167355,0.8771179289196601,136
+Nc1cccc2c1nc1cccc(c1n2)N,,1,0.047507642243081315,0.8364875738810376,0.8839952161241188,18
+C1CC[C@@H](NC1)CC(C1CCCCC1)C1CCCCC1.OC(=O)/C=C\C(=O)O,,0,0.8582480607641363,0.14175193923586357,0.9999999999999999,20
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2CCCC3)c(cc1)[N+](=O)[O-],,1,0.0,0.9676199045194158,0.9676199045194158,10
+COc1c2c(O[C@H]3[C@H]2C=CO3)cc2c1c(=O)c1c(o2)ccc(c1OC)Cl,,1,0.0,0.9999999999999999,0.9999999999999999,2
+c1cc(/C=C/c2ccccc2)cc(c1)/C=C/c1ccccc1,,0,0.5669857573778808,0.24113093608434008,0.8081166934622209,10
+Cc1ccc2c(c1)cc1c(c2)cccc1,,1,0.24355581280201088,0.7257457274552884,0.9693015402572994,4
+OCC(=O)Nc1c(CC)cccc1CC,,,,,0.7241530208258763,1
+CSC(/C=N\O)(C)C,,0,0.6333340129396646,0.36666598706033515,0.9999999999999998,5
+NC(=N)C(N=NC(C(=N)N)(C)C)(C)C,,,,,1.0000000000000002,1
+CCCCC/C(=C\c1ccccc1)/C=O,,0,0.9999999999999998,0.0,0.9999999999999999,3
+CSc1ccc(cc1)Cl,,0,0.9074632213652778,0.0,0.9074632213652778,2
+Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C,,0,0.9303893715782748,0.0,0.9303893715782747,2
+COC(=O)C1=C(C)NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OCC(=O)C)C,,0,0.9237665241542462,0.0,0.9237665241542462,2
+CC12OOC2(C)Oc2c1ccc1c2nccc1,,1,0.3084094760143599,0.5339647807477644,0.8423742567621244,3
+COc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,,0,0.8644470065231793,0.0,0.8644470065231793,5
+NC(C(=O)O)Cc1ccccc1,,0,0.5206630276442861,0.479336972355714,1.0000000000000002,14
+OS(=O)(=O)c1ccccc1,,0,0.8415210143696206,0.0,0.8415210143696205,14
+OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)C[C@@H](O2)C)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC,,1,0.041338611138103276,0.9586613888618964,0.9999999999999999,24
+C=C1CC[C@H]2C[C@@H]1C2(C)C,,0,0.9999999999999999,0.0,0.9999999999999999,3
+CCCCOC(=O)/C=C\C(=O)OCCCC,,0,0.8536601633617595,0.0,0.8536601633617594,7
+[O-][N+](=O)c1cc2CCc3c4-c2c(c1)CCc4cc1c3CCCC1,,1,0.0,0.9306248094850182,0.9306248094850181,2
+Cc1cc2ccccc2c2c1c1ccccc1c(c2)[N+](=O)[O-],,1,0.0,0.9778019057357232,0.9778019057357232,9
+c1ccc2c(n1)C1OC1C1C2O1,,0,0.9138120252543354,0.0,0.9138120252543354,2
+O=C([C@H]1[C@@H](C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,,1,0.1324342794820367,0.7660561918867509,0.8984904713687876,7
+O=C1CCc2c1ccc1c2ccc2c1cccc2,,1,0.0,0.967501246308969,0.967501246308969,3
+OS(=O)(=O)c1ccc2c(c1)c(/N=N/c1ccc(c(c1)C(=O)O)O)ccc2/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O,,1,0.05280590078641888,0.9471940992135809,0.9999999999999999,19
+O=C(c1ccccc1)OCc1cccc(c1)[N+](=O)[O-],,1,0.4624988795232391,0.4734276062673792,0.9359264857906183,2
+CC1=CC[C@@H](CC1)C(=C)C,,0,0.9420729632559405,0.0579270367440596,1.0,32
+Clc1cc2Oc3c(Oc2cc1Cl)cc(c(c3Cl)[N+](=O)[O-])Cl,,1,0.0,0.9725832028408017,0.9725832028408017,2
+CCN(CCOc1ccc2-c3c(C(=O)c2c1)cc(cc3)OCCN(CC)CC)CC,,0,0.5304849186224365,0.2547509936323959,0.7852359122548325,15
+ClCC(=O)CCl,,1,0.0,0.9356128551705296,0.9356128551705296,3
+O[C@H]([C@H](C(=O)O)O)C(=O)O.CCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C)CC(=C1)C,,1,0.0,1.0,1.0,4
+C(COC[C@@H]1OC1)CCOC[C@@H]1OC1,,1,0.0,0.9378745911374646,0.9378745911374646,2
+ClCC(=O)O[C@H](P(=O)(OC)OC)C(Cl)(Cl)Cl,,0,0.5660778900500935,0.43392210994990643,0.9999999999999999,2
+ClCCC(CBr)Br,,1,0.0,0.901731054283081,0.901731054283081,2
+Nc1ccc2c(c1)oc(=O)cc2C,,0,0.9007846377755817,0.0,0.9007846377755817,2
+Cc1ccc2c(c1)c1ccc3c(c1cc2)cccc3,,1,0.08782799310908568,0.8989583599614459,0.9867863530705316,33
+OCCSN=O,,1,0.3685714459802568,0.5075861477632883,0.8761575937435452,61
+O[C@@H]1C=Cc2c([C@H]1O)c1-c3ccccc3-c3c1c(c2)c1ccccc1c3,,1,0.06879372202278347,0.9253089070502009,0.9941026290729844,14
+[O-][N+](=O)CCO,,1,0.4436662619802381,0.45084285960452547,0.8945091215847636,61
+N#Cc1ccccc1,,0,0.5649221174706005,0.33888430890525095,0.9038064263758515,34
+[O-][N+](=O)c1cccc2c1snc2,,1,0.0,0.9495713963937821,0.9495713963937821,2
+Nc1ccc2c(c1)nccc2,,1,0.24144161778340997,0.715221811573339,0.956663429356749,4
+CC1(CO1)C(=O)N,,1,0.0,0.9112337330110875,0.9112337330110875,2
+OC(=O)C(CC(=O)O)(CC(=O)O)O.[Na+].[Na+].[Na+],,0,1.0000000000000002,0.0,1.0000000000000002,2
+CNC(=O)NO,,1,0.0,0.9303968610216654,0.9303968610216654,2
+O=C1NCC(=O)N1,,1,0.37381433715216345,0.5075266695174079,0.8813410066695714,29
+COc1nsc2c1cccc2OC[C@H]1CO1,,1,0.0,1.0,1.0,4
+[O-][N+](=O)c1cccc2c1ccc1c2cccc1,,1,0.0,0.9617086572903188,0.9617086572903188,5
+CCCCN(CCCC)CCO,,0,0.7646334545976098,0.12418267775732683,0.8888161323549367,30
+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,,0,0.6163695819931733,0.24241202182111443,0.8587816038142877,7
+CN(C(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,,1,0.0,0.8675046754219585,0.8675046754219585,12
+O=C1CCc2c1cc(c1c2ccc2c1cccc2)C(F)(F)F,,,,,0.8071676636998285,1
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,,0,0.9562559581788691,0.0,0.9562559581788691,2
+OC1C=Cc2c(C1O)ccc1c2nc2cc(C)ccc2c1C,,1,0.0,0.9761963844792985,0.9761963844792985,2
+O=C1c2ccccc2Cc2c1cccc2,,1,0.2663171894402822,0.6090114463155989,0.875328635755881,40
+[O-][N+](=O)c1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,,1,0.15873279736774742,0.7605648829693546,0.919297680337102,16
+CC(CCNc1snc2c1cccc2)C,,0,0.9142725238497985,0.0,0.9142725238497985,10
+O=NN1CCOC(C1)O,,1,0.0,1.0,1.0,2
+c1ccc2-c3cc4ccc5c(c4cc3[C@@H]3[C@H](c2c1)N3)cccc5,,1,0.0,1.0,1.0,14
+CCOc1ccc(cc1N)NC(=O)C,,0,0.4019783942299884,0.3797441811949931,0.7817225754249815,2
+CCCCCCCCCCCCCCN(c1ccc2-c3c(Cc2c1)cccc3)OC(=O)C,,1,0.0,0.9758729566191141,0.9758729566191141,2
+[O-][N+](=O)c1cc(ccc1S(=O)(=O)O)[N+](=O)[O-],,1,0.45589817286970635,0.46060785266461746,0.9165060255343238,2
+CN(C(=S)SNCCNSC(=S)N(C)C)C,,,,,,0
+O=C1c2ccccc2CCc2c1cccc2,,1,0.2849582349244593,0.506253053000895,0.7912112879253543,17
+Clc1ccccc1S(=O)(=O)N,,0,0.839431938719763,0.0554983254072026,0.8949302641269655,15
+FC(C(Cl)(Cl)F)(Cl)Cl,,0,0.8341795672916259,0.08280947660371607,0.916989043895342,10
+BrCC1=C(Cl)C(=O)OC1,,1,0.0,0.9553241747370238,0.9553241747370238,2
+ClCc1cccc2c1c1ccc3c4c1c(c2)ccc4ccc3,,1,0.061203212750083176,0.9289155470551077,0.9901187598051909,17
+C=COc1ccc(cc1)[N+](=O)[O-],,1,0.1919735643672563,0.6852605566718977,0.877234121039154,9
+CC1=CC[C@H]2C[C@@H]1C2(C)C,,0,0.9713568668932034,0.0,0.9713568668932034,4
+Cc1cc(C)c(c(c1)C)N,,1,0.327154229590689,0.5893756309981222,0.9165298605888111,44
+Clc1c2ccc3c(c2cc2c1cccc2)cccc3,,1,0.06918946404087623,0.917320323324228,0.9865097873651042,14
+C/C=C/Cl,,1,0.0,0.9559573574319323,0.9559573574319323,4
+SCC(C(=O)O)NC(=O)C(S)(C)C,,0,1.0,0.0,1.0,5
+O=CN(c1ccc(cc1)c1ccccc1)O,,1,0.0,0.8062317156013031,0.8062317156013031,3
+ClCCCN(COC(=O)C)N=O,,1,0.0,0.9421244137775083,0.9421244137775083,2
+c1ccc2c(n1)c1ccc3c(c1cc2)cccn3,,1,0.15494057213538415,0.8019902706323352,0.9569308427677193,6
+Cc1ccc2c(c1)cccn2,,0,0.49456845008917283,0.41394634935688934,0.9085147994460622,33
+CC(OC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OC(C)C)N)C,,0,0.731868494283095,0.21915798030340633,0.9510264745865012,13
+NC(=O)/N=N/C(=O)N,,1,0.47479896407451355,0.5252010359254865,1.0,2
+CCCCSCC[C@@H](C(=O)O)N,,0,1.0,0.0,1.0,2
+CCN(C(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O)CC,,0,1.0000000000000002,0.0,1.0000000000000002,7
+O(Cc1ccccc1)Cc1ccccc1,,0,0.6117062039864957,0.238234159733426,0.8499403637199215,17
+Cc1cc(ccc1/N=N/c1c(O)ccc2c1cccc2)/N=N/c1ccccc1C,,1,0.0,1.0000000000000002,1.0000000000000002,3
+ClC(=C1C(=O)NC(=O)C1(Cl)Cl)Cl,,1,0.09526809962323293,0.8650939329425599,0.9603620325657929,9
+Oc1ccc2c(c1)cccn2,,0,0.9597838947741818,0.0,0.9597838947741818,2
+Cc1ccc(cc1)N(C(=O)C)O,,,,,0.7143319823688529,1
+[O-][N+](=O)c1cccc(c1C)N,,1,0.0,0.942811575025286,0.9428115750252861,3
+Cc1ccccc1N=Nc1c(O)ccc2c1cccc2,,1,0.41935731229062007,0.5806426877093795,0.9999999999999998,12
+[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c([C@H]3[C@@H]2O3)ccc1,,1,0.0,0.9050807153150385,0.9050807153150385,2
+CO/N=C(/c1nsc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)C[n+]1ccn2c1cccn2,,0,0.9326336793451122,0.0,0.9326336793451122,2
+Clc1ccc(cc1)C(=O)Cl,,1,0.16938584182875643,0.7692359477184069,0.9386217895471634,10
+O[C@H]1[C@H](O)c2cccc3c2c2c1ccc(c2cc3)[N+](=O)[O-],,1,0.0,1.0,1.0,3
+[O-][N+](=O)c1ccccc1[O-].[Na+],,0,0.6133440720567732,0.3107676119707334,0.9241116840275065,3
+CC(=O)Nc1ccc(cc1)[C@H]1O[C@H]1C(=O)c1ccccc1,,1,0.39997718123787573,0.4996480514306474,0.8996252326685231,2
+CC(=O)OCc1ccco1,,0,0.6541897268767728,0.2125096654664501,0.8666993923432229,4
+COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1CCCC2)C,,1,0.14139424395810288,0.799683318262352,0.9410775622204548,12
+OCCOCCOCC,,0,0.4740257819176544,0.47327894640604795,0.9473047283237024,4
+C#C[C@@]1(O)CC[C@@H]2[C@]1(CC)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12,,0,0.9859928946364012,0.0,0.9859928946364012,8
+COc1cc(ccc1N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O)c1ccc(c(c1)OC)N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O,,1,0.34411625397464346,0.6558837460253567,1.0000000000000002,6
+OC1C=Cc2c(C1O)cc1c(c2)ccc(c1)[N+](=O)[O-],,1,0.0,0.9378991318246213,0.9378991318246213,2
+CCOP(=S)(SCSC(C)(C)C)OCC,,0,0.7462336918070973,0.13302057173659368,0.879254263543691,6
+C1CC=C2C(C1)CCc1c2cccc1,,1,0.0,0.9414056048756697,0.9414056048756697,2
+ClCc1cc2cccc3c2c2c1cc1ccccc1c2cc3,,1,0.0956872584237814,0.9001385132427339,0.9958257716665153,21
+CC1=C[C@@H]2[C@H](N(C1)C)Cc1c3c2cccc3[nH]c1,,1,0.0,0.8986070762023054,0.8986070762023054,18
+c1ccc2c(c1)c1c3ccccc3c3c4c1c(c2)ccc4ccc3,,1,0.1118980759783227,0.8810474109731694,0.9929454869514921,44
+N[C@H](C(=O)O)CS/C(=C/Cl)/Cl,,1,0.3079203709455537,0.6214615861021603,0.9293819570477139,3
+Nc1ccc2c(c1S(=O)(=O)O)cccc2,,0,0.7263105682431067,0.13157978298397816,0.857890351227085,6
+CN(N=Nc1ccc(cc1)Br)C,,1,0.0,1.0,1.0,3
+C[n+]1c2ccccc2nc2c1cccc2,,1,0.0,0.9999999999999998,0.9999999999999998,4
+CCCCCCCCC=C,,0,0.9828127205914389,0.0,0.9828127205914389,6
+CCCC[C@H](COP(=O)(Oc1ccccc1)Oc1ccccc1)CC,,0,0.6575891244706715,0.286243702296641,0.9438328267673125,9