summaryrefslogtreecommitdiff
path: root/models/mutagenicity-cdk/crossvalidation/2/test-prediction.csv
diff options
context:
space:
mode:
Diffstat (limited to 'models/mutagenicity-cdk/crossvalidation/2/test-prediction.csv')
-rw-r--r--models/mutagenicity-cdk/crossvalidation/2/test-prediction.csv810
1 files changed, 810 insertions, 0 deletions
diff --git a/models/mutagenicity-cdk/crossvalidation/2/test-prediction.csv b/models/mutagenicity-cdk/crossvalidation/2/test-prediction.csv
new file mode 100644
index 0000000..c9511dc
--- /dev/null
+++ b/models/mutagenicity-cdk/crossvalidation/2/test-prediction.csv
@@ -0,0 +1,810 @@
+Canonical SMILES,Experimental,Prediction,p-inactive,p-active,Max Simimilarity,Nr. Neighbors
+OCCOc1cccc2c1c(=O)c(nn2c1ccc(cc1)Cl)C(=O)O,,0,0.700989909609932,0.20924238566156678,0.910232295271499,4
+C[C@H]([C@@H](CCl)Br)Br,,1,0.3233169893093497,0.6766830106906503,1.0,3
+ClCCSCCCl,,1,0.17431175840104945,0.7122322533813316,0.886544011782381,15
+Nc1ccc2c(c1)cc1c([n+]2C)cccc1,,1,0.0,0.9187228176971406,0.9187228176971406,4
+c1ccc2c(-c3cc4C5NC5c5c(-c4cc3C3C2N3)cccc5)c1,,1,0.0,1.0000000000000002,1.0000000000000002,4
+OC(=O)CCC(=O)CC(=O)C,,0,0.5567129168547753,0.37830075703268656,0.9350136738874619,7
+COC1=CC(=O)c2c(C1=O)nc(c1c2nc2-c1c[nH]cc2)C,,1,0.0,0.8433883636273541,0.8433883636273541,11
+CC(=O)OCc1c2ccccc2cc2c1cccc2,,1,0.056261975904807665,0.8878102663887987,0.9440722422936064,16
+OS(=O)(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1,,1,0.13045725251796553,0.7395644481600944,0.8700217006780598,30
+O=C(C(=O)c1ccccc1)c1ccccc1,,0,0.5530190416606974,0.27165100889934807,0.8246700505600454,6
+OC(=O)C(C(C(C(C(C(C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F)(Cl)F)(F)F,,0,1.0,0.0,1.0,3
+OC(=O)[C@H](c1ccc(cc1)Oc1nccs1)C,,,,,1.0000000000000002,1
+O=C1NCCN1c1ncc(s1)[N+](=O)[O-],,,,,0.9044920923090993,1
+C=CCn1cc2c3c1cccc3C1C(C2)N(C#N)CC(C1)C,,1,0.0,1.0,1.0,3
+Cc1cccc(c1)C(=O)Cl,,0,0.4431181751966502,0.42331738870560004,0.8664355639022502,33
+CCC(=O)O,,0,0.7557704166359729,0.24422958336402725,1.0000000000000002,8
+NC(C(=O)O)CSCCCl,,1,0.48675890323277377,0.5132410967672263,1.0,4
+OCc1cc(ccc1O)C(CN(C(C)(C)C)Cc1ccccc1)O,,1,0.0,0.9338530285594553,0.9338530285594553,2
+BrCC(=O)c1ccccc1,,1,0.4016471103285086,0.4802811560402229,0.8819282663687316,11
+COc1c(C(=O)O)c(O)nc2c1cccc2,,,,,,0
+Cc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,,1,0.1192619332931637,0.8795791866273545,0.9988411199205182,66
+NN1C(=O)c2c(C1=O)cccc2,,0,0.6612287569839965,0.12644334116258038,0.7876720981465769,6
+[O-][N+](=O)c1cc2c(cc1O)[nH]c1c2cccc1,,1,0.08913159126969253,0.8518883852935994,0.941019976563292,23
+CC(=O)n1cncc1,,0,0.6079865491583094,0.2679087209131045,0.875895270071414,39
+Cc1cccc2c1-c1ccccc1C2C,,1,0.0,0.9662774744766625,0.9662774744766626,2
+C/C=N/N(C=O)C,,1,0.4235947364328273,0.4284940680432432,0.8520888044760705,127
+O=Cc1ccccc1[N+](=O)[O-],,1,0.42387393607558005,0.5166896708068085,0.9405636068823886,60
+[O-][N+](=O)NC(=N)NC,,1,0.36574825922453924,0.5337633501173724,0.8995116093419117,22
+OCC1OC(OC(C(C(=O)NC(C(C(C(=O)NC(C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCN(CCCNC(=N)CC2CCC(CC2)Cl)C)C(O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)C(C(=O)N)CNCC(C(=O)N)N)c2c[nH]cn2)C(C(C1O)O)OC1OC(CO)C(C(C1O)OC(=O)N)O,,1,0.3175970238022609,0.6801883375039246,0.9977853613061854,12
+COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)O)C,,,,,0.9999999999999999,1
+OC(=O)/C=C/C(C(c1ccc(cc1)Cl)(Cn1cncn1)O)C,,,,,0.8420324868204155,1
+O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,,,,,,0
+C=CCN=C=S,,,,,0.716120672750921,1
+Cc1cc(ccc1N=Nc1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O,,1,0.0,0.9999999999999998,0.9999999999999998,2
+OC1C2OC2c2c(C1O)ccc1c2c2ccc3c(c2cc1)cccc3,,1,0.15190560413115653,0.8222401790758604,0.974145783207017,32
+N#Cc1ccc(cc1)/C=C/c1ccc(cc1)N,,1,0.0,0.9636139967235509,0.9636139967235507,3
+[O-][N+](=O)c1ccc(cc1)Nc1ccccc1,,1,0.2407445342282929,0.6471097257985667,0.8878542600268595,11
+Nc1ccc(cc1)Sc1ccccc1,,1,0.10995201853867706,0.7365949428100418,0.846546961348719,15
+ONC(=O)c1ccccc1,,1,0.3654309972034073,0.46459987710015455,0.8300308743035618,18
+[O-][N+](=O)c1ccc2c(c1)c(/C=N/OCc1ccccc1)c(n2Cc1cccc(c1)[N+](=O)[O-])C,,0,0.5608521282189606,0.43097238337261584,0.9918245115915765,7
+Fc1cnc2c(c1)ccc1c2cccc1,,1,0.10974715921977087,0.7876350957491075,0.8973822549688784,17
+Nc1ncnc2c1cnn2CC(CN=N#N)O,,1,0.0,0.9584846310580047,0.9584846310580047,4
+Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,,0,0.9612572223144712,0.0,0.9612572223144712,2
+COc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],,1,0.07206991113180286,0.856717348361823,0.928787259493626,13
+OCNC(=O)CCl,,1,0.35580526143758695,0.5047306881021042,0.8605359495396911,66
+CCCCCCCCCCCCCO,,0,0.9863721805722584,0.0,0.9863721805722584,12
+COc1cc(c(cc1/N=N/c1c(O)ccc2c1ccc(c2)S(=O)(=O)O)C)S(=O)(=O)O.[Na+].[Na+],,0,1.0,0.0,1.0,3
+CC(=O)N(c1ccc(cc1)/N=N/c1ccc(cc1)N(C)C)C,,1,0.19886088261348,0.80113911738652,1.0,30
+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](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)O,,0,0.9901491263523612,0.0,0.9901491263523611,5
+[O-][N+](=O)c1cc2cc(ccc2c2c1cccc2)[N+](=O)[O-],,1,0.0,0.9664064170576858,0.9664064170576859,7
+c1cc2C3OC3c3c2c(c1)c1cc2ccccc2cc1c3,,1,0.0,0.9895627845312336,0.9895627845312336,13
+ClCC1=C(Cl)C(=O)OC1O,,1,0.0,1.0,1.0,4
+CCN(CC)CC,,0,0.9113026983266901,0.0,0.9113026983266901,2
+Fc1cc2ccccc2c2c1cccn2,,1,0.0,0.969149054061284,0.969149054061284,4
+CSCCC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)C(Cc1c[nH]c2c1cccc2)N,,0,0.9757295729014516,0.0,0.9757295729014516,2
+Cc1ccc(c(c1)O)C(C)C,,0,0.6681998407802973,0.14233585583594247,0.8105356966162397,11
+CC(OC1OC(=O)C(=C1Cl)Cl)C,,,,,,0
+O=C(NC(C(=O)O)CC(=O)O)COc1ccc(cc1Cl)Cl,,0,1.0,0.0,1.0,2
+CC(=O)N(c1snc2c1cccc2)C,,1,0.29771278084131786,0.5370035853307346,0.8347163661720525,3
+O[C@@H](COc1ccc(cc1C(=O)C)NC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O)CNC(C)(C)C,,0,0.951559912477043,0.04844008752295727,1.0000000000000002,39
+OC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)[C@@]1(C)Cn1ccnn1,,,,,1.0000000000000002,1
+CCCC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)C)O,,0,1.0000000000000002,0.0,1.0000000000000002,4
+CC(=O)OC1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4,,1,0.0,1.0,1.0,2
+N[C@@H]1CC[C@H](CC1)N,,0,0.6568177841979387,0.1902072662457133,0.8470250504436521,23
+OC(=O)[C@H]([C@H](C(=O)O)CC(=O)O)CC(=O)O,,,,,0.7235095250004826,1
+CCC(OS(=O)(=O)C)C,,1,0.0,1.0,1.0,3
+CN(CC(=O)O)C.Cl,,0,0.9258167787439976,0.0,0.9258167787439976,2
+CC(C(CBr)Br)Cl,,1,0.31613331396733707,0.6838666860326631,1.0000000000000002,3
+OC(=O)C1OC1C(=O)O,,0,0.7423628181500537,0.14356191241167468,0.8859247305617283,29
+CCN(c1ccc(cc1)/N=N/c1ccccc1)CC,,0,0.9999999999999999,0.0,0.9999999999999999,2
+ONC(=O)c1ccc(c(c1)O)O,,0,0.5143256268049784,0.3465335107415736,0.860859137546552,8
+O=C(/C=C/c1ccc(o1)[N+](=O)[O-])NCC(C)(C)C,,1,0.0,0.8890676416303608,0.8890676416303608,4
+CCCCC/C=C\C=C/C=O,,0,1.0,0.0,1.0,2
+O=Cc1cccc(c1Cl)Cl,,0,0.9313497698760083,0.0,0.9313497698760083,2
+C/C=C/c1cc2OC(C)C(C(=O)c2c(=O)o1)O,,,,,0.7373257577202496,1
+COc1ccc(cc1)c1nc(c([nH]1)c1ccc(cc1)OC)c1ccc(cc1)OC,,1,0.11114819664506104,0.8487414096233745,0.9598896062684357,8
+C[C@@H]1CNC(=O)N1c1ncc(s1)[N+](=O)[O-],,,,,0.881489020224163,1
+Clc1cc2ccccc2c2c1cccc2,,1,0.1494741953492347,0.7612684098632722,0.9107426052125068,116
+CC(=O)Nc1ccc(cc1)N,,0,0.46046704766809654,0.4497972505040958,0.9102642981721923,8
+[O-][N+](=O)c1ccc2c(c1)csn2,,1,0.10444705863161691,0.8549021703050872,0.9593492289367039,17
+ICC[C@@H]1OC[C@H](O1)CO,,,,,,0
+OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Ca+2],,0,0.9999999999999999,0.0,0.9999999999999999,3
+COc1c2C(=O)c3ccccc3C(=O)c2cc(c1CO)O,,1,0.2333994929922178,0.6662218090937316,0.8996213020859495,27
+Brc1cc2cccnc2c(c1)C(=O)O,,0,0.9118674598152064,0.0,0.9118674598152066,4
+CC(=O)N(c1ccc(cc1)Oc1ccccc1)O,,1,0.10296591374469224,0.7775626813433009,0.8805285950879932,8
+O=NN1CSCC1C(=O)O,,1,0.2537538525963832,0.6011508603497416,0.8549047129461247,10
+[O-][N+](=O)c1cc(ccc1c1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],,1,0.0,0.9562477093984701,0.9562477093984703,4
+COc1c(C/C=C(/CCC(=O)O)\C)c(O)c2c(c1C)COC2=O,,,,,,0
+O=CC(=C(Cl)Cl)Cl,,1,0.04485671647116967,0.895248288506768,0.9401050049779376,22
+CN(CCNC(=O)c1cccc2c1nc(cn2)c1ccccc1)C,,1,0.19222416939778988,0.7856753459249798,0.9778995153227698,10
+O=Cc1cccc(c1)Cl,,0,0.6256949741584746,0.29281819418687843,0.9185131683453531,40
+CC(=O)OCC=C,,0,0.5507187701037052,0.3416737987097244,0.8923925688134295,138
+CCOC(=O)CNC(=O)CCCCSc1[nH]cnc2-c1ncn2,,,,,0.9782136344058188,1
+O=Nc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],,1,0.0,0.9992605893588558,0.9992605893588558,2
+Fc1cc2cccnc2c(c1)F,,1,0.2338897453574808,0.7021379162263942,0.936027661583875,4
+CCCCCCCCOC(=O)C(=C)C,,0,0.9562817772156319,0.0,0.9562817772156319,4
+Oc1cc(O)cc(c1)O,,0,0.5920425307838917,0.20305405856147113,0.7950965893453628,12
+C=CCOC(=O)c1ccccc1N,,0,0.7866772783065343,0.0,0.7866772783065343,3
+[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1-c1ccccc1-c3ccc2,,1,0.0,0.9558110106598191,0.9558110106598191,5
+COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1C1CCOC1O2,,0,0.7190907967457336,0.28090920325426655,1.0000000000000002,7
+CN1CCN(CC1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)n(c1=O)O,,1,0.3292432072739201,0.5536662169111054,0.8829094241850255,16
+Nc1cc(N)c(cc1N=Nc1cccnc1)C,,1,0.0,0.9282070867840355,0.9282070867840355,2
+CC(=O)Oc1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1,,1,0.06480497621788017,0.80426847008275,0.8690734463006301,119
+COc1cc(N)c(cc1N)[N+](=O)[O-],,1,0.0,0.8466806174324593,0.8466806174324593,3
+COc1cc2OC3C(c2c2c1c1C(O)CC(=O)c1c(=O)o2)C=CO3,,1,0.0,1.0,1.0,8
+CCNc1nc(N)nc(n1)Cl,,0,0.9340573619188258,0.0,0.9340573619188258,8
+O[C@@H]1OC(=O)C(=C1C)Cl,,1,0.11870487500936705,0.8812951249906331,1.0,24
+CCOC1=CC(=O)C(=CC1=O)NC(=O)C,,,,,,0
+Clc1ccc(c(c1)[N+](=O)[O-])N,,1,0.3566436872016205,0.5423370368154873,0.8989807240171077,38
+ClC1CCN(CC1)N=O,,1,0.0,0.8014278709533246,0.8014278709533247,7
+Cc1ccc(c(c1O)C)C,,1,0.42830529266718537,0.4688788436103807,0.8971841362775661,48
+ClCCOCCCl,,1,0.0,0.9588170348786452,0.9588170348786452,2
+[O-][N+](=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-],,0,0.42276331942569495,0.3884344940027944,0.8111978134284894,4
+CC(=O)/C=C\C1=C(C)CCCC1(C)C,,0,0.7329736573130123,0.2670263426869877,1.0,7
+Cc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,0.9615850040060689,0.9615850040060689,7
+ClCc1c2ccccc2c(c2c1cccc2)Cl,,1,0.0,0.9701477040101391,0.9701477040101391,6
+OC(=O)/C=C\C(=O)O.CCC(=O)N([C@@H]1CCC[C@H]1N(C)C)c1ccc(c(c1)Cl)Cl,,,,,1.0,1
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,,0,0.9625946934047223,0.0,0.9625946934047224,24
+Oc1ccc2c(c1)c1c(cc2)ccc2c1CCN2C,,1,0.150174784076923,0.732112612697232,0.8822873967741549,40
+O=NN(CCCC(c1cccnc1)O)C,,,,,0.8467556090032495,1
+Fc1cnc2c(c1)c1ccccc1cc2,,1,0.0,0.9520427432739156,0.9520427432739156,3
+NC(=N)c1ccc(cc1)OCCCCCOc1ccc(cc1)C(=N)N.OCCS(=O)(=O)O.OCCS(=O)(=O)O,,0,0.7841432230866519,0.21585677691334815,1.0,4
+S=P(N1CC1)(N1CC1)N1CC1,,,,,0.9382325655392743,1
+[O-][N+](=O)c1c2[nH]c3c(c2cc(c1O)[N+](=O)[O-])cccc3,,1,0.14044409234761662,0.7469003566370528,0.8873444489846695,13
+CCN1CCN(C(=O)C1=O)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@H]1SC([C@@H]2C(=O)O)(C)C)c1ccccc1,,0,0.9999999999999999,0.0,0.9999999999999999,3
+ONc1ccc(cc1)c1ccccc1,,1,0.21517708299668697,0.7266674309303887,0.9418445139270756,9
+Nc1ccc2c(c1)c(N)c1c(n2)cccc1,,1,0.02171184231378357,0.8948010015802791,0.9165128438940627,38
+COC12OOC2(C)Oc2c1cccc2,,1,0.25239349976163516,0.5977611551002899,0.8501546548619251,7
+OCC(Cc1ccccc1)CN=N#N,,1,0.0,0.7652507822948769,0.7652507822948769,2
+CC(C#N)O,,1,0.4552070203091894,0.45653290901820504,0.9117399293273944,2
+CCCC/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,,1,0.08789949485259385,0.8979118592088127,0.9858113540614064,11
+O=CC1=CC2CC(CC2C2(C1(C=O)C2)C)(C)C,,1,0.0,0.9470686713317974,0.9470686713317974,2
+CCOC(=O)[C@@H](C(=O)C)Cl,,0,0.6952018222112083,0.3047981777887918,1.0000000000000002,12
+Nc1ccc(cc1)N=Nc1cccc(c1N)N,,1,0.0,0.9018799202923272,0.9018799202923272,25
+OC(=O)C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,,0,0.9092108520430532,0.0,0.9092108520430531,3
+CCC[N+](CC1COC2(O1)CCC(CC2)C(C)(C)C)(CC)[O-],,0,0.6492086857123426,0.2741713709533018,0.9233800566656445,3
+S=c1scc(s1)c1ccccc1,,,,,0.7640118620837913,1
+OC(CNC(C)(C)C)COc1ccc(cc1C(=O)C)NC(=O)NC(C)(C)C,,0,1.0,0.0,1.0,4
+CCCCCCCCON(C(=O)c1ccccc1)OC(=O)C,,0,0.5553798222538027,0.2958920157741848,0.8512718380279874,23
+C#CC1(O)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12,,0,0.9999999999999999,0.0,0.9999999999999999,7
+CN(c1nc(nc(n1)N(C)C)N(C)C)C,,0,0.40220599316189337,0.388444375387988,0.7906503685498815,2
+CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O.[Na+],,1,0.0,1.0,1.0,2
+O=C(c1ccccc1NS(=O)(=O)O)N(C)C,,,,,,0
+CC(=C)C=O,,0,0.9546855835915222,0.0,0.9546855835915222,4
+ClCc1ccc(cc1)Cl,,0,0.6392429055917612,0.2588588521707688,0.89810175776253,18
+c1ccc2c(c1)cc(cc2)Nc1ccc(cc1)Nc1ccc2c(c1)cccc2,,1,0.2731130888329819,0.5561558905202532,0.829268979353235,12
+Nc1nc(nc(n1)N)c1ccc(o1)[N+](=O)[O-],,1,0.0,0.7582120308903229,0.7582120308903229,3
+O=NN(c1ccccc1)C,,0,0.4569168949410909,0.4561151354655948,0.9130320304066857,2
+C[n+]1cccc(c1)OC(=O)N(C)C.Br,,0,0.6834348209398244,0.31656517906017545,1.0,3
+Oc1ccc(cc1)/C=N/c1snc2c1cc(Cl)cc2Cl,,1,0.19492339627692978,0.6569099904418194,0.8518333867187493,4
+CC(c1cc(ccc1OP1OCC2(CO1)COP(OC2)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C,,0,1.0,0.0,1.0,7
+ClCc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],,1,0.11802904196319174,0.7150628910502648,0.8330919330134566,7
+c1ccc2c(c1)Sc1c(N2)cccc1,,1,0.12951179181881578,0.6165569718384312,0.7460687636572468,6
+OC1C=Cc2c(C1O)ccc1c2cc2ccc3c(c2c1)cccc3,,1,0.048617381270857296,0.9513826187291426,1.0,20
+OC(c1c(C)cccc1[N+](=O)[O-])O,,0,0.490124917114449,0.41462299085600735,0.9047479079704563,22
+OCc1ccc(cc1N)[N+](=O)[O-],,1,0.1596183891616993,0.7268286292156717,0.886447018377371,17
+C=CCCC(C=O)CC,,0,0.9791020751256543,0.0,0.9791020751256543,4
+N#Cc1cccc2c1nccc2,,1,0.27329253571171597,0.6393285143296068,0.9126210500413228,49
+CC(=O)Nc1ccc(cc1)S(=O)(=O)Cl,,0,0.8421675114867103,0.0,0.8421675114867103,2
+Clc1ccc(cc1N)C(F)(F)F,,0,0.8321065204477553,0.060318355004973345,0.8924248754527286,14
+[O-][N+](=O)c1[nH]cnc1c1ccccc1,,1,0.1540579303564779,0.7524562945065513,0.9065142248630291,6
+COC(=O)CCl,,1,0.40119749006179023,0.49133600071429206,0.8925334907760823,155
+OCc1cccc2-c3c4c(-c12)cccc4ccc3,,0,0.9783248398026858,0.0,0.9783248398026858,3
+COc1ccc2c(c1)nc(n2C)N,,1,0.15397853177351642,0.6802200105070176,0.834198542280534,6
+CC(=O)Nc1cc2Cc3c(-c2cc1OC(=O)c1ccccc1)cccc3,,0,0.5507379165363404,0.4411201020047554,0.9918580185410958,18
+COc1c2cccc(c2nc2c1cco2)O,,1,0.3554137264935619,0.4998659624755947,0.8552796889691566,5
+Cc1ccc(o1)C,,0,0.6380549335455744,0.1419865783986396,0.780041511944214,22
+OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,,0,0.7093992876828078,0.10163611800898073,0.8110354056917886,8
+COc1ccc2c(c1)c1cc(OC)ccc1c1c2c2ccc(cc2c2c1ccc(c2)OC)OC,,1,0.22596378692681277,0.543844281051053,0.7698080679778657,10
+ClCC(CCl)Cl,,1,0.0,0.9623123926429534,0.9623123926429534,3
+CCOc1ccc(cc1)N=[N+](c1ccc(cc1)OCC)[O-],,1,0.24190150735118232,0.7580984926488177,1.0,9
+O=CN1c2cc(OC)c(cc2C23C1C(O)(C(=O)OC)C(OC(=O)C)C1(C3N(CC2)CC=C1)CC)C1(CC2CN(CCc3c1[nH]c1c3cccc1)CC(C2)(O)CC)C(=O)OC,,0,0.9961828663202587,0.0,0.9961828663202587,5
+ClCCN(CCCNc1c2ccccc2nc2c1cccc2)CC.Cl.Cl,,1,0.0,1.0,1.0,11
+OC(=O)[C@H](c1cccc(c1)C(=O)c1ccccc1)C,,,,,0.9999999999999999,1
+CCCCCCCCCCCCCCCCCC1=NCCN1CCO,,0,0.7879729188909933,0.10109853565788622,0.8890714545488796,76
+ClCCN(c1ccc(cc1)OCCCCCNc1c2ccccc2nc2c1cccc2)CC,,1,0.4104408631415369,0.5508850318290897,0.9613258949706266,72
+CCCCCCCCCCCC(=O)C,,0,0.9232970293027838,0.0,0.9232970293027838,3
+C[C@@H]1N(C(=O)N)C(=O)S[C@H]1c1ccc(cc1)Cl,,,,,,0
+Clc1ccc2c(c1)cccn2,,0,0.9550555498780927,0.0,0.9550555498780927,2
+CC1OC(C)CN(C1)C1CCCCCCCCCCC1.CC(=O)O,,0,0.9152107602379702,0.0,0.9152107602379701,25
+CCOP(=O)(N(C)C)C#N,,0,0.6132630816739308,0.198268838997847,0.8115319206717778,4
+CC(C(=O)O)N,,0,0.8326552831148504,0.13420240350872506,0.9668576866235754,7
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,,0,0.5566831621196185,0.34588643885663767,0.9025696009762562,11
+[O-][N+](=O)c1cccc2-c3c4c(-c12)ccc1c4c2c(c3)cccc2cc1,,1,0.1249052223384787,0.8206373280015563,0.945542550340035,15
+Oc1ccc2c(c1)oc(=O)cc2C,,0,0.5829362025732624,0.3178484352023194,0.9007846377755817,8
+NC(=O)c1ccccc1C(F)(F)F,,0,0.9641278942272762,0.0,0.9641278942272761,3
+CCCON=O,,0,0.4647801164611018,0.4621231268290177,0.9269032432901195,4
+CN[C@H]1CCc2c(-c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC,,0,1.0,0.0,1.0,3
+CS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,,1,0.0,0.9369482720511526,0.9369482720511526,4
+COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,,0,0.8167643924087431,0.0,0.8167643924087431,4
+COc1cc2c(cc1OC)nc1c(c2OC)cco1,,1,0.09920332622800111,0.806335539163069,0.9055388653910701,8
+O=c1ccc2c(o1)c(OCC1OC1(C)C)c1c(c2)cco1,,0,0.600777552502118,0.2970837441008386,0.8978612966029565,3
+OCc1ccc2c(c1)C(=O)c1c(C2=O)cccc1,,1,0.0,0.7342145918687312,0.7342145918687312,3
+CCC(=C1C(=O)CC(CC1=O)C(=O)O)[O-].CCC(=C1C(=O)CC(CC1=O)C(=O)O)[O-].[Ca+2],,,,,,0
+Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)C1(O)C=COC1O2)CCC(O)(C)C,,1,0.0,0.9711665696393229,0.9711665696393228,5
+N#N=Nc1ccc(c(c1)[N+](=O)[O-])F,,1,0.08573852338308763,0.9051009452508538,0.9908394686339415,11
+Cc1cccc(c1)OP(=O)(Oc1cccc(c1)C)Oc1cccc(c1)C,,0,0.6650209334734489,0.16613288406141263,0.8311538175348616,5
+NCCc1c[nH]c2c1cccc2,,0,0.6235989270163418,0.3764010729836583,1.0000000000000002,5
+ClCCN(CCCNc1c2ccccc2nc2c1cccc2OC)CC.Cl.Cl,,1,0.0,1.0,1.0,15
+OCCN(c1ccc(cc1)C)CCO,,1,0.0,0.765117876584585,0.765117876584585,2
+COc1cc2c(cc1OC)OC[C@H]1[C@H]2C(=O)c2c(O1)c1C[C@H](Oc1cc2)C(=C)C,,0,0.5105243039465307,0.48947569605346924,1.0,69
+CC(N1C(=O)c2ccccc2[N-]S1(=O)=O)C.[Na+],,,,,,0
+CCCCON(C(=O)c1ccc(cc1)Cl)OC(=O)C,,1,0.0,0.8846827770352271,0.8846827770352272,7
+COCCOC(=O)C(C(=O)c1ccccc1C(F)(F)F)(c1ccc(cc1)C(C)(C)C)C#N,,0,0.7595306056349732,0.0,0.7595306056349731,5
+C=CC(=O)OCC(COC(=O)C=C)(C)C,,0,0.5427856161588355,0.3454228099555822,0.8882084261144176,5
+[O-][N+](=O)c1ccc2c(-c3ccccc3C2=O)c1,,1,0.0,0.9483068961062178,0.9483068961062178,40
+CCNCC#CC(OC(=O)C(c1ccccc1)(C1CCCCC1)O)(C)C,,0,1.0,0.0,1.0,3
+C=CCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,,1,0.0,1.0,1.0,13
+CO/N=C(/c1csc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)/C=C/c1scnc1C,,0,0.6259237090151475,0.37407629098485273,1.0000000000000002,147
+CCOC(=O)C(=O)C,,0,0.4954089948267824,0.4358798949877298,0.9312888898145122,74
+NCCS(=O)(=O)O,,0,0.47212065240982865,0.4542700633577943,0.9263907157676229,22
+[O-][N+](=O)c1cccc2c1ccc1c2c(ccc1)[N+](=O)[O-],,1,0.0,0.9761588320311559,0.9761588320311559,8
+[O-][N+](=Nc1ccc(c(c1)N)C)c1ccc(c(c1)N)C,,1,0.0,1.0000000000000002,1.0000000000000002,3
+O=C1C(=C(Cl)C(=O)c2c1c(O)ccc2O)Cl,,1,0.0,0.8016811962220853,0.8016811962220853,2
+OC1C(O)C=Cc2c1ccc1c2cc2c(n1)ccc1c2cccc1,,1,0.32345979220320575,0.6658488838824235,0.9893086760856292,3
+N#N=NCc1ccccc1,,1,0.18431549324191554,0.797736462908599,0.9820519561505145,15
+CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(C)C,,0,0.9402699881781434,0.0,0.9402699881781436,7
+Nc1ccc(cc1Cl)c1cc(Cl)c(c(c1)Cl)N,,1,0.1254904314421363,0.7956945249355561,0.9211849563776925,7
+BrC[C@H]([C@@H]1CC[C@H]([C@H](C1)Br)Br)Br,,0,0.7591993714689979,0.0,0.7591993714689977,2
+O=Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,,1,0.3938759383760267,0.4041569427703482,0.7980328811463749,2
+CC(c1ccc2c(c1)ccc1c2cccc1C)C,,1,0.1229817260088634,0.7574270953415623,0.8804088213504258,100
+Cc1cc(C)cc(c1)N=Nc1c(O)ccc2c1cccc2,,1,0.29173282810875917,0.7082671718912408,1.0,19
+CC(=C)C(=O)OC(C)(C)C,,0,0.9143551913375898,0.0,0.9143551913375898,2
+N1C2C1c1cccc3c1-c1c2cccc1C1C3N1,,1,0.0,1.0,1.0,2
+Cc1ccc(cc1C)S(=O)(=O)O,,0,0.9999999999999998,0.0,0.9999999999999998,4
+Oc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,,1,0.0,0.9210086420867418,0.9210086420867418,4
+C=CC(=O)OCCOC(=O)C=C,,0,0.7720377847387223,0.08127171334490883,0.8533094980836312,10
+CCCOC(=O)c1cc(O)c(c(c1)O)O,,,,,0.8138009104474192,1
+Oc1nc2NC(C(n2c(=O)n1)O)(C)C,,,,,,0
+Cc1c2[C@H]3O[C@H]3c3c(-c2cc2c1cccc2)cccc3,,1,0.0,1.0000000000000002,1.0000000000000002,21
+OCCc1cn(c2c1cccc2)N=O,,,,,0.7102280811632345,1
+CCO[P@@](=O)(N(C)C)C#N,,0,0.6132630816739308,0.198268838997847,0.8115319206717778,4
+OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1Cl,,1,0.16328195870131768,0.8367180412986824,1.0000000000000002,6
+OCCOCCO,,0,0.6295647317371902,0.334644685462745,0.9642094171999352,3
+O=NN(C(=O)[C@H](C(C)C)NC(=O)C)CC(=O)O,,1,0.0,1.0,1.0,2
+Cc1c2cnccc2c(c2c1c1ccccc1[nH]2)C,,1,0.09771426666507556,0.7960718724130407,0.8937861390781162,100
+NNC(=O)CNC(=O)/C=N#N,,1,0.07324919055235893,0.9206594260239926,0.9939086165763517,12
+Nc1ccc(cc1)S(=O)(=O)Nc1onc(c1C)C,,0,0.908527781766917,0.0,0.908527781766917,5
+OCCOc1cc(Cl)c(cc1Cl)Cl,,0,0.8207461793197108,0.0,0.8207461793197108,6
+C[C@@H](ON=O)CC,,0,0.6261794542264489,0.31010966662165035,0.9362891208480993,3
+Nc1nc(nc2c1ncn2c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],,1,0.09504492742091748,0.8785334255783025,0.9735783529992199,20
+CCN(c1cccc(c1)O)CC,,0,0.49738351889336624,0.33246749011710564,0.8298510090104719,10
+O[C@H]1C=Cc2c([C@@H]1O)cc1-c3cccc4c3c(-c1c2)ccc4,,1,0.0,0.9850218643744246,0.9850218643744245,10
+CCNS(=O)(=O)c1ccc(cc1)C,,1,0.18844063772940656,0.66329135941009,0.8517319971394965,4
+Cc1cc2CCCc2c2c1c1ccccc1cc2,,1,0.09450691847896017,0.8185378212648471,0.9130447397438074,218
+CNc1ccc2c(c1N)cccn2,,1,0.24175929893981643,0.6902730171521083,0.9320323160919246,9
+O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)COc1ccc(cc1Cl)Cl,,0,0.9692781770327018,0.0,0.9692781770327019,13
+Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O.O.O,,1,0.38941239235674646,0.6105876076432536,1.0,5
+[O-]C(=O)Cc1cccc2c1cccc2.[Na+],,1,0.10710372021584531,0.7438944621708812,0.8509981823867264,15
+NCC(=O)Nc1ccccc1.Cl,,0,0.6147285195439913,0.38527148045600856,1.0,11
+O=C(N=C(c1c(F)c(F)ccc1C(F)(F)F)NOCC1CC1)Cc1ccccc1,,0,0.985307032756582,0.0,0.985307032756582,4
+c1ccc2c(c1)Oc1c(O2)cccc1,,1,0.3455061239988195,0.5521185114333143,0.8976246354321338,16
+Cc1cccc(c1N=Nc1c(O)ccc2c1cccc2)C,,1,0.4669523223895142,0.47570536129958535,0.9426576836890995,4
+OC(=O)CCC(=O)O.[Na+],,0,1.0,0.0,1.0,8
+C(C1OC1)Cc1ccccc1,,1,0.0,1.0,1.0,2
+O=Nc1cc2OCOc2cc1O,,0,0.8196158141448063,0.0,0.8196158141448063,2
+NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,,1,0.1842561401401813,0.8157438598598189,1.0000000000000002,12
+Fc1cnc2c(c1)ccc1c2cc(F)cn1,,1,0.0,0.7446882381438342,0.7446882381438342,2
+O=CN(c1ccc(cc1)/C=C/c1ccccc1)O,,1,0.11854466261453235,0.7743491116701046,0.8928937742846369,7
+CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,,0,0.6393067494908897,0.20760350527150687,0.8469102547623966,4
+N#Cc1ccc(cc1)[C@]1(C)OC1,,1,0.0,1.0,1.0,3
+CN(CCN(c1ccccn1)Cc1cscc1)C.Cl,,0,1.0,0.0,1.0,3
+Cc1cc(=O)[nH]o1,,1,0.42697505352059917,0.46740729874713116,0.8943823522677303,50
+O=C(Cc1ccccc1)OCc1ccccc1,,0,0.3871222547370434,0.36415470324639504,0.7512769579834385,4
+CC(=O)C1(CCNCC1)c1ccccc1,,,,,,0
+O=C1C=C(C)C2(C(=C1)CCC1C2CCC2(C1CCC2=O)C)C,,0,0.9554458162443253,0.0,0.9554458162443253,8
+O(CC1OC1)CCOCC1OC1,,1,0.0,1.0,1.0,2
+OS(=O)(=O)O.CN[C@H]([C@@H](c1ccccc1)O)C.CN[C@H]([C@@H](c1ccccc1)O)C,,0,1.0000000000000002,0.0,1.0000000000000002,6
+Oc1ccc(cc1)CCC(=O)c1c(O)cc(cc1O)O,,0,0.7498098305930665,0.13566886130631098,0.8854786918993774,6
+Cc1c2[C@H]3N[C@H]3c3c(-c2cc2c1cccc2)cccc3,,1,0.0,0.9752681245533041,0.9752681245533041,14
+Ic1cc(Cl)c2c(c1O)nccc2,,,,,,0
+[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OC,,1,0.0,0.9108972996256858,0.9108972996256858,2
+COc1c(OC)ccc2c1C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1cc1OCOc1c2,,0,0.5101304896299198,0.34509134640709904,0.8552218360370188,62
+CN(c1ccc(cc1)C(=O)c1ccc(cc1)N(C)C)C,,0,0.7118307624255755,0.24502615067706304,0.9568569131026385,9
+COc1cc(ccc1OC)CC1CO1,,1,0.10467474332378027,0.8953252566762198,1.0,18
+Clc1ccc(c(c1)Cl)n1c(=O)[nH]c2c(c1=O)cc(cc2)F,,1,0.3518930678422432,0.3553920638437448,0.707285131685988,2
+O=C1CCCc2c1c(=O)c1c(o2)c(COCC(F)(F)F)c(cc1)S(=O)(=O)C,,0,0.9313944302467646,0.0,0.9313944302467646,4
+OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C,,0,1.0,0.0,1.0,2
+O[Cl](=O)(=O)=O.N=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N,,1,0.2121492518011522,0.7418531775951429,0.9540024293962952,4
+c1ccc2c(c1)c1cc3ccc4c(c3nc1cc2)cccc4,,1,0.1358882421148772,0.8385065569333647,0.974394799048242,14
+OC[C@H]1O[C@@H](OCc2ccc(cc2)NS(=O)(=O)N(C)C)C[C@@H]([C@@H]([C@@H]1O)O)O,,0,0.5553470554395483,0.2023040739135993,0.7576511293531476,19
+Cc1ccc(cc1)CC[C@@H]1OC1,,1,0.0,0.9154820479129215,0.9154820479129216,2
+c1ccc2-c3cc4c(nc3C3C(c2c1)O3)ccc1c4cccc1,,1,0.0,0.9170377676817459,0.9170377676817459,6
+Ic1ccc2c(c1)c(N)c1c(n2)cccc1,,,,,0.9082117683338317,1
+NCCCCCCN,,0,0.688378932526398,0.1875674447038267,0.8759463772302248,77
+COc1cc(OC)c(cc1C1OC1C)OC,,1,0.0,0.7764543840361837,0.7764543840361837,3
+O1CCOCCOCCOCCOCCOCCOCC1,,0,0.8830062497332347,0.08860069204967816,0.9716069417829128,10
+NC(=N)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,,0,0.9715489798784541,0.0,0.9715489798784541,18
+Cc1ccc(cc1)[N+](=O)[O-],,1,0.22260641342244547,0.6815943048310157,0.9042007182534612,44
+Oc1ccc(c(c1Cl)Cl)Cl,,0,0.9433263280098837,0.0,0.9433263280098837,4
+ClCCC(=O)N(c1snc2c1cccc2)CC,,1,0.47147399448548477,0.48293837098139814,0.9544123654668829,4
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,,0,0.6402100873948826,0.3597899126051174,1.0,39
+c1coc(c1)c1nc2c([nH]1)cccc2,,0,0.6638868112997572,0.23272917626277145,0.8966159875625286,8
+C[C@@H](c1ccccc1)CCc1ccccc1,,0,0.6659280449743201,0.16368651837516218,0.8296145633494822,10
+O=c1ccc2c(o1)cc1c(c2)CC(O1)C(O)(C)C,,1,0.0,1.0000000000000002,1.0000000000000002,2
+C[C@H]1CC[C@@H]([C@H](C1)O)C(C)C,,0,0.5177751619445705,0.48222483805542943,1.0,2
+Cc1cccc2c1nn[nH]2,,0,0.5507436726295385,0.36249450635776725,0.9132381789873056,31
+C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C,,0,0.9598161785184834,0.0,0.9598161785184834,4
+CN(CCNC(=O)c1ccc2c(c1)c(N)c1c(n2)cccc1)C,,1,0.3243281648291196,0.6546992196747884,0.979027384503908,3
+OCCC#N,,1,0.4711784371577665,0.4776745485074436,0.9488529856652101,82
+CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)N,,1,0.15064022313552963,0.7015945153111948,0.8522347384467244,6
+O=Cc1ccc(c(c1)Cl)Cl,,0,0.9390698240310227,0.0,0.9390698240310227,2
+Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)[C@]1(O)C=CO[C@@H]1O2)CCC(O)(C)C,,1,0.0,0.9711665696393229,0.9711665696393228,5
+CC(=C)[C@@H]1Oc2c(C1)c1c(c(c2)O)c(=O)c2c(n1C)cccc2,,1,0.24567792992792967,0.6454156702515322,0.8910936001794617,22
+Cc1ccc(c2c1c1ccccc1[nH]2)C,,1,0.16930925788286372,0.7570664441043522,0.9263757019872159,32
+[O-][N+](=O)[C@@H](CO)C,,0,0.9385749738385587,0.0,0.9385749738385587,3
+c1ccc(cc1)c1ccccc1c1ccccc1,,1,0.24799163115509112,0.7127007023526559,0.9606923335077472,71
+OC(=O)c1ccc(cc1)[N+](=O)[O-],,1,0.22980429680685044,0.7059700822867199,0.9357743790935703,4
+Nc1cccc2c1nc1CCCCc1c2,,1,0.0,0.886903586434252,0.886903586434252,11
+C[C@H]1C[C@@H](OC(=O)c2ccccc2O)CC(C1)(C)C,,0,0.7584016401643164,0.0,0.7584016401643163,2
+c1ccc2c(c1)cncc2,,1,0.0,0.9551426811781749,0.9551426811781749,2
+[O-][N+](=O)c1cccc(c1)[N+](=O)[O-],,1,0.09018891308494868,0.8251226263424524,0.9153115394274011,20
+Cc1ccc2c(c1)c(C)c1c(c2C)cccc1,,1,0.1543799672990291,0.799031250261317,0.9534112175603462,6
+c1cc2ccc3c4c2c(c1)c1cccc2c1c4c(cc3)cc2,,1,0.0,0.9739561028493888,0.9739561028493887,9
+[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1,,1,0.09774494716911128,0.8988440713178748,0.9965890184869861,10
+[O-][N+](=O)c1cc(Cl)c(c(c1)[N+](=O)[O-])N,,1,0.30754904090105284,0.647996345853913,0.9555453867549658,3
+COC(=O)CC(=O)OC,,1,0.37162214126866516,0.37585465621439024,0.7474767974830554,2
+OC[C@H](CN(C[C@H](O)C)N=O)O,,1,0.1927070070472739,0.6273774644170804,0.8200844714643543,29
+CNCCN(c1ccccn1)Cc1ccc(cc1)OC,,0,0.8014921415866114,0.07874844704154581,0.8802405886281572,10
+OCCCl,,1,0.13626602054206094,0.8272272367300542,0.9634932572721152,7
+O[C@@H]1[C@H]2O[C@H]2c2c([C@@H]1O)c1ccc3c4c1c(c2)ccc4ccc3,,1,0.1480421927506654,0.838597757403342,0.9866399501540075,20
+Nc1nc(nc(n1)O)NC(C)(C)C,,0,0.9616118836235749,0.0,0.9616118836235749,2
+CC(=O)Nc1ccc(c(c1)N=[N+](c1cc(ccc1C)NC(=O)C)[O-])C,,0,0.7132057738103141,0.24677245276200685,0.959978226572321,7
+CCOC(=O)NNc1nncc2c1cccc2,,,,,0.9999999999999999,1
+Clc1ccc(c(c1)N)C,,1,0.0,0.9574293858469597,0.9574293858469597,2
+COc1cc2-c3c(O)c(OC)cc4c3C(Cc2cc1O)[N+](C)(C)CC4,,1,0.35983435083844284,0.4879943924704802,0.847828743308923,26
+OC(=O)[C@]1(C)CCC[C@@]2([C@H]1CC[C@@]13[C@@H]2CC[C@](C3)(C(=C)C1)O)C,,0,0.9785699231179722,0.0,0.9785699231179723,10
+O=NN1CCCC1,,1,0.0,0.9305677131528375,0.9305677131528375,2
+COC1=CC(=O)c2c(C1=O)ncc1c2[nH]c2c1CCCC2,,1,0.0,0.9410775622204548,0.9410775622204548,14
+OC1C=Cc2c(C1O)cc1c(c2)cc(cc1)[N+](=O)[O-],,1,0.0,1.0,1.0,2
+OC[C@H]([C@H]([C@H]([C@H]([C@H]1SCCN1N=O)O)O)O)O,,0,0.9472544327708003,0.0,0.9472544327708003,3
+CC(OC(=O)C)C,,0,0.5975261012016794,0.2997740584184392,0.8973001596201184,108
+ClCc1cccc(c1)N=Nc1ccc(cc1)N(C)C,,1,0.22881222145618296,0.6496518667004564,0.8784640881566393,23
+O1CCOCCOCCOCCOCC1,,0,0.6590104479642378,0.30245086972457425,0.961461317688812,9
+O1OC2c3c(C1c1c2cccc1)cccc3,,1,0.20919301113967326,0.5919627993646173,0.8011558105042906,23
+O=CC1=C[C@H]2CC(C[C@@H]2[C@@]23[C@@]1(C2)[C@H](O)OC3=O)(C)C,,1,0.0,1.0,1.0,2
+Nc1cc2c(c3c1cccc3)ccc1c2cccc1,,1,0.15467522178692078,0.8069781454780621,0.9616533672649829,6
+O=Nc1ccccc1c1ccccc1,,1,0.4339843392263474,0.4948105944191263,0.9287949336454736,15
+OC(=O)c1ncc(cc1Cl)C(F)(F)F,,0,0.6631599017261324,0.17366770951850494,0.8368276112446373,14
+O=c1ccc2c(o1)cccc2,,1,0.40271152099369745,0.4743407264703388,0.8770522474640363,22
+CCCC(=O)OCC,,0,0.6326450444739119,0.27345749551523807,0.90610253998915,124
+CNC,,0,0.6355306154116479,0.2701044958441561,0.9056351112558041,100
+OC(=O)CP(=O)(O)C,,0,0.8931887288361633,0.0,0.8931887288361633,5
+CC(=O)Nc1ccc(cc1)C(=O)/C=C/c1ccccc1,,1,0.0,0.8866964349938036,0.8866964349938036,2
+CCN(c1ccc(c(c1)O)N=O)CC,,1,0.30623849953267174,0.6937615004673281,0.9999999999999998,4
+Nc1ccc(c(c1)N)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)O,,1,0.0840299143541996,0.9055274183177695,0.9895573326719691,23
+OCCNCCO,,1,0.4869472635840361,0.5130527364159642,1.0000000000000002,4
+Cc1ccccc1c1nc2c(o1)cccc2,,0,0.6972487041451526,0.17663396484179678,0.8738826689869493,9
+CC1CS1,,0,0.5104537266956334,0.48954627330436684,1.0000000000000002,4
+C1CCc2c(C1)ccc1c2cc2-c3ccccc3CCc2c1,,1,0.08431660923925316,0.8034396878506089,0.887756297089862,224
+CC(C(=O)O)Cl,,0,0.9245262036580446,0.0,0.9245262036580446,4
+CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Br,,1,0.0,0.8795443503559834,0.8795443503559834,11
+O=CC1=CCCC2(C1(C=O)C2)C,,,,,,0
+COc1c([N+](=O)[O-])c(C)c(cc1C(C)(C)C)[N+](=O)[O-],,0,0.800341412312729,0.0,0.800341412312729,2
+CC(=O)OC1Cc2c3c1ccc1c3c3c(c2)cccc3cc1,,1,0.07966025178618351,0.9137283754268439,0.9933886272130275,163
+CCCCNCCCC,,0,0.9626665202041326,0.0,0.9626665202041326,6
+O=C1[C@@]2(C)CC[C@@H](C1(C)C)C2,,0,0.8277649648656834,0.0,0.8277649648656834,23
+Cc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],,1,0.0,0.9468568581517518,0.9468568581517518,5
+c1ccc2c(c1)nc1c(c2)cccc1,,1,0.0,0.9081514559033381,0.9081514559033381,2
+CN(C[C@@H](Cl)C)C,,0,0.6569695642682359,0.2325054708185782,0.8894750350868142,42
+[O-][N+](=O)c1ccc(c(c1)C)[N+](=O)[O-],,1,0.09578322774057721,0.8142094163018511,0.9099926440424283,19
+N#CCCCCC#N,,1,0.1527095316743997,0.6250245585238006,0.7777340901982003,5
+CNC[C@@H](c1cccc(c1)O)O.Cl,,0,0.6790741882773391,0.320925811722661,1.0000000000000002,11
+CCCCCCCCS(=O)[C@@H](Cc1ccc2c(c1)OCO2)C,,0,0.6514406134002557,0.14129122210382578,0.7927318355040814,18
+Oc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],,1,0.19843620353042907,0.7496267344981278,0.9480629380285569,10
+[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCCCCC,,1,0.0,0.9753570653260528,0.9753570653260528,3
+Nc1c(/N=N/c2ccc(cc2)c2ccc(cc2)/N=N/c2cc(c3c(c2N)cccc3)S(=O)(=O)O)cc(c2c1cccc2)S(=O)(=O)O,,1,0.4521008854998564,0.547899114500144,1.0000000000000002,9
+CC([N+](=O)[O-])(Cl)C,,1,0.1942421993996195,0.7478659077770311,0.9421081071766506,5
+CC(=O)Nc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C,,1,0.0,0.9999999999999999,0.9999999999999998,3
+OCc1ccccc1/N=N/c1ccc(cc1)N(C)C,,1,0.1368146608787171,0.8631853391212828,1.0,23
+CC(CC(C(=O)O)NC(=O)COc1ccc(cc1Cl)Cl)C,,0,0.9999999999999999,0.0,0.9999999999999999,3
+Cc1cnccn1,,0,0.9525794574512099,0.0,0.9525794574512099,2
+Nc1ccccc1Cl,,0,0.7546959215977096,0.19394613165924973,0.9486420532569595,5
+Cc1ccccc1OC[C@H]1CO1,,1,0.0,0.913858950410066,0.913858950410066,3
+COc1ccc(c(c1)OC)N,,1,0.26738007424521887,0.732619925754781,0.9999999999999999,14
+Fc1cc2c(cc1N1CCNCC1)n(cc(c2=O)C(=O)O)C1CC1,,0,0.6287868690633619,0.3113687137549776,0.9401555828183396,3
+Cc1cc(nc(n1)N)C1CC1,,0,0.7129500180725947,0.19066353864118563,0.9036135567137803,5
+COc1cc2O[C@@H]3[C@H](c2c2c1c1CC[C@@H](c1c(=O)o2)O)C=CO3,,1,0.0,0.9591327010085348,0.9591327010085346,10
+C[C@@H](C(C)(C)C)O[P@@](=O)(Cl)C,,0,1.0,0.0,1.0,2
+ClC(C(=C(C(=O)O)Cl)C(Cl)Cl)Cl,,1,0.0,0.957373691132641,0.957373691132641,2
+C1CC[C@H]2[C@@H](C1)O2,,0,0.5815773431372768,0.3203620835571349,0.9019394266944117,90
+Clc1ccc(cc1)[S@](=O)C,,0,1.0,0.0,1.0,3
+OCCNC(=O)[C@H](O)C,,0,0.5879075280411998,0.41209247195880033,1.0000000000000002,52
+BrC[C@H]([C@H]([C@@H]([C@@H](CBr)O)O)O)O,,,,,1.0000000000000002,1
+COc1cc(C=O)ccc1O,,0,0.7179941405710282,0.1189356579064981,0.8369297984775262,14
+O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccccc2c1C,,1,0.0,0.9799361497333151,0.979936149733315,18
+CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N,,,,,0.7286121429759024,1
+Oc1ccc(c2c1cccc2)O,,0,0.48681045524944516,0.40974583200303,0.8965562872524752,31
+CC(=O)Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,,0,0.38722010126069184,0.3756196615484693,0.7628397628091612,2
+O=C1C(=C)C2(CC31CCC1C(C3CC2)(C)CCCC1(C)C(=O)O)O,,0,0.9772426885679646,0.0,0.9772426885679646,6
+Cc1ccc(c(c1)[N+](=O)[O-])/N=N/c1c(O)ccc2c1cccc2,,1,0.35906880008745445,0.6409311999125458,1.0000000000000002,19
+COc1cccc2c1C(=O)c1c(C2=O)cccc1,,1,0.2871924465588495,0.5738838720515399,0.8610763186103895,9
+Cl[C@@H](c1ccccc1)C(=O)Cl,,1,0.39530822356483175,0.6046917764351682,1.0,7
+CC/C=C/C=C/C=C/C=C/C=C/OCC(c1ccccc1)O,,1,0.0,1.0,1.0,3
+ClCc1ccccn1,,1,0.30974520286961854,0.6412508251001227,0.9509960279697413,3
+Fc1ccc2c(c1)sc(n2)C(O)C,,,,,0.8749896558533575,1
+C/C=C\1/C[C@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@@+]3([C@H]2[C@H](OC1=O)CC3)[O-].O.O,,1,0.34929248445791605,0.6507075155420843,1.0000000000000002,3
+CCCCC/C(=C/c1ccccc1)/C=O,,0,0.9999999999999998,0.0,0.9999999999999999,3
+Nc1ccc2c(c1N=Nc1ccc(cc1)[N+](=O)[O-])cccc2,,1,0.2420751833720862,0.7579248166279138,1.0,8
+O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C,,0,0.6827713669127433,0.31722863308725646,0.9999999999999998,25
+OOC12C=CC3C(C2(C)CCC(C1)O)CCC1(C3CCC1C(CCCC(C)C)C)C,,0,0.641952049188136,0.3580479508118644,1.0000000000000002,20
+OCc1c2ccccc2cc2c1cccc2,,1,0.4685104763682575,0.4917578422577861,0.9602683186260436,2
+OC(=O)CCCCC(=O)O,,0,0.642929113746411,0.2656193570550387,0.9085484708014498,7
+O=C/C=C\c1ccccc1OC,,0,0.6396314460031168,0.20584227014244455,0.8454737161455612,13
+OC(=O)C(Cl)(Cl)Cl,,0,0.5208639089195195,0.4791360910804805,1.0,2
+NCc1cccc(c1)CN,,1,0.2451974502585439,0.5869951800453981,0.832192630303942,10
+CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O,,0,0.9116273352733213,0.0,0.9116273352733213,3
+ONC(=O)c1ccccc1O,,1,0.29651152875630493,0.4472055347733177,0.7437170635296226,5
+FC[C@H]1CO1,,1,0.0,0.93410702940579,0.93410702940579,2
+CC(C1c2cc(C(=O)C)c(cc2C(C1C)(C)C)C)C,,0,0.8171149880322195,0.0,0.8171149880322195,4
+CNC(=O)Oc1cccc2c1cccc2,,1,0.0,0.8143760511730658,0.8143760511730658,2
+CCNCC,,0,0.9625954040393676,0.0,0.9625954040393676,3
+Nc1ccc(c(c1)O)C,,1,0.0,0.9452296364773918,0.9452296364773917,3
+NC(=N)N,,0,0.7443293142145578,0.2213076936217713,0.9656370078363292,30
+Cc1nc2c(nc1C)c(C)cc1c2nc(n1C)N,,1,0.0,0.9516650374104457,0.9516650374104457,8
+Cc1ccc2c(c1)cccc2[N+](=O)[O-],,1,0.09151516286957051,0.8517074932992853,0.9432226561688558,22
+CCCC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O,,1,0.0,0.8152263549200269,0.8152263549200269,3
+NC(=O)OC1CO1,,0,0.5576564526168747,0.4423435473831256,1.0000000000000002,21
+O=CN(c1ccc2c(c1)cccc2)O,,1,0.0,0.8129147623312846,0.8129147623312846,3
+[O-][N+](=O)C1=Cc2c3c1cccc3cc1c2ccc2c1cccc2,,1,0.0,0.9903566871476824,0.9903566871476824,7
+Oc1ccc(cc1)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(O)c2c(cc1S(=O)(=O)O)cc(c(c2N)/N=N/c1ccc(cc1)[N+](=O)[O-])S(=O)(=O)O,,1,0.07911174914641571,0.9119787876358435,0.9910905367822592,25
+ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2nccc1)CC.Cl.Cl,,1,0.0,1.0,1.0,17
+NNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],,1,0.11317102887515651,0.7564114940970429,0.8695825229721993,14
+Cc1ccc(cc1/N=[N+](/c1cc(ccc1C)[N+](=O)[O-])\[O-])[N+](=O)[O-],,0,0.724589574694876,0.27541042530512383,0.9999999999999998,7
+OC(=O)COc1ccc(cc1)Cl,,0,0.9167742079347507,0.0,0.9167742079347508,5
+O=CCC1CC(C)C(O)/C=C\C=C/CC(OC(=O)CC(C(C1OC1OC(C)C(C(C1O)N(C)C)OC1OC(C)C(C(C1)(C)OC(=O)CC)OC(=O)CCC)OC)O)C,,0,0.8125316800506622,0.18746831994933774,1.0,21
+O=c1cc(n(n1c1ccccc1)C)C,,0,0.371795588157365,0.3699286079822159,0.7417241961395808,2
+CCOS(=O)(=O)c1ccc(cc1)C,,1,0.13949899855434,0.791067227050405,0.930566225604745,6
+Nc1cc2nc3ccccc3nc2cc1O,,1,0.0,0.9126390782475591,0.9126390782475591,14
+Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1cccc2)c1cc(Br)c(c(c1)Br)O,,0,0.5724638412538858,0.19226414360607824,0.7647279848599641,4
+O=Cc1ccc(cc1)O,,0,0.6852425543460176,0.2291341784405213,0.9143767327865387,12
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,,0,0.817164560231689,0.0995477258097199,0.916712286041409,8
+CC(=O)Nc1ccc(cc1)c1ccc(cc1)NC(=O)C,,0,0.6179954315882663,0.23409093968611522,0.8520863712743815,7
+Nc1ccccc1C(F)(F)F,,0,0.8736963367264035,0.0,0.8736963367264035,9
+COC[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)cn3C,,1,0.0,1.0000000000000002,1.0000000000000002,2
+ClCCCN(C)C,,0,0.6499069973245026,0.23034083834233174,0.8802478356668344,84
+COc1c2c(ccc(c2cc(c1c1cc(OC(=O)C)c2c(c1OC(=O)C)cc(cc2OC)C)C)OC(=O)C)OC(=O)C,,0,0.472863101252944,0.36175007411558985,0.8346131753685339,79
+CCCCCCCCCCCCCCCC(=O)OCC1(O)CC23CC1CCC3C1(C(CC2)c2ccoc2C=C1)C,,0,0.7243835957281995,0.169498903492226,0.8938824992204255,166
+Clc1ccccc1,,0,0.47009965706045154,0.4568090945891782,0.9269087516496298,2
+Nc1ccc(cc1O)c1ccc(c(c1)O)N,,1,0.0,0.8860385318624739,0.8860385318624739,5
+ONc1cccc(c1C)C,,1,0.0,0.9412983717517667,0.9412983717517667,4
+OCC(=O)C1(O)CC(OC2CC(N)C(C(O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC,,1,0.03832988378724391,0.9616701162127564,1.0000000000000002,26
+Clc1cccc2c1cccn2,,1,0.0,0.9959250616504354,0.9959250616504354,3
+OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O,,0,0.6977234690191964,0.29118057840615486,0.9889040474253513,20
+Cc1ccc2-c3c(C(c2c1)C)cc(cc3)C,,1,0.14121717065572864,0.6809143045318565,0.8221314751875852,12
+BrCC(CCOP(=O)(OCCC(CBr)Br)OCCC(CBr)Br)Br,,1,0.0,0.9313088061626551,0.9313088061626551,2
+FC(COc1cccc(c1S(=O)(=O)Nc1nnc([nH]1)C(=O)O)C(F)(F)F)F,,0,0.9375189324018339,0.0,0.9375189324018339,2
+Clc1cc(cc(c1)Cl)NS(=O)(=O)c1cccc2c1nccc2,,0,0.9626617467382609,0.0,0.9626617467382609,3
+CCOP(=S)(OP(=S)(OCC)OCC)OCC,,0,0.6939289895016447,0.17299995125158313,0.8669289407532278,5
+c1ccc2c(c1)c(ccc2)C[C@H]1CO1,,1,0.0,1.0000000000000002,1.0000000000000002,4
+CC[n+]1c2ccccc2nc2c1cccc2,,1,0.0,1.0000000000000002,1.0000000000000002,3
+CC(=O)C1(C)OC21C=Cc1c(C2=O)cccc1,,,,,0.8879247536135612,1
+CCCCN(CCC(=O)C)N=O,,1,0.0,0.9225593231483347,0.9225593231483347,4
+OC1C=Cc2c(C1O)c(Cl)c1c(c2)c2ccccc2cc1,,1,0.1315905009425056,0.8522158629396384,0.9838063638821439,15
+CC(CCC[C@H]([C@H]1CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CCCC2)C)C,,0,0.5900395479940527,0.40996045200594733,1.0,12
+CC(CC1NC(=O)CNC1=O)C,,,,,1.0000000000000002,1
+Cc1nc(N)nc(n1)N,,0,0.7801407714806755,0.12353877284620234,0.9036795443268778,14
+OC(=O)c1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,,1,0.1160883099057718,0.8251091807445116,0.9411974906502834,15
+c1ccc2c(c1)cc1c(c2)cccc1,,1,0.3086184416847787,0.5888783707938504,0.8974968124786291,54
+O=C1C(=O)c2ccccc2-c2c1cccc2,,1,0.357728820485202,0.5529641147743052,0.9106929352595071,13
+O[C@@H]1C[C@@]2(C)[C@H]([C@]([C@@H]1O)(C)C(=O)O)CC[C@@]1([C@@H]2CC=C2[C@]1(C)CC[C@]1([C@H]2CC(C)(C)CC1)C(=O)O)C,,0,0.9999999999999999,0.0,0.9999999999999999,2
+ONc1ncnc2c1ncn2C,,1,0.0,0.7729098427807938,0.7729098427807938,6
+N#C/C(=C\C=C\c1ccccc1)/c1ccc(cc1)F,,0,0.5384921186214635,0.3267772817301042,0.8652694003515676,21
+Brc1cc(Br)c(c2c1C(=O)c1ccccc1C2=O)N,,,,,0.7131744788969822,1
+NC(=O)C[C@H]1CO1,,0,0.5143470884988945,0.368687845289853,0.8830349337887475,46
+CCCCCCC(OC(=O)COc1nc(F)c(c(c1Cl)N)Cl)C,,,,,,0
+CC[C@@H](NCCN[C@@H](CO)CC)CO.Cl.Cl,,0,0.5954135511659063,0.4045864488340937,1.0,10
+Cc1ccc2c(c1)cc1c(c2)c2ccccc2cc1,,1,0.06079450194373768,0.9359047194468766,0.9966992213906142,32
+Clc1cccc(c1)NC(=O)N(C)C,,0,0.6888283569490569,0.23052463533723322,0.9193529922862901,4
+[O-][n+]1c[nH]c2-c(c1N)ncn2,,1,0.0,0.9851392886128082,0.9851392886128082,2
+Clc1c(O)cccc1Cl,,0,0.7616347697342466,0.1470030495985323,0.9086378193327789,29
+COc1cc(OC)c2c(c1)c(OC)c1c(n2)occ1,,1,0.0,0.91845441071903,0.91845441071903,2
+Cc1ccc2c(c1)ccc(c2)[N+](=O)[O-],,1,0.15025627015489001,0.6534144269002522,0.8036706970551423,11
+CCCC[C@H](COC(=O)C(=C(c1ccccc1)c1ccccc1)C#N)CC,,0,0.5802697687285899,0.28303409855038886,0.8633038672789788,25
+CCCCCCCCCCCCN(N=O)C,,0,0.7579620306858559,0.12149083079680159,0.8794528614826574,85
+OC1C2OC2c2c(C1O)c1cccnc1cc2,,1,0.32318874952880494,0.64025209681211,0.9634408463409151,3
+OCc1ccc2c(c1)c(C)c1c(n2)c2ccccc2cc1,,1,0.24109392480890193,0.7259396877978083,0.9670336126067103,4
+Clc1nncc2c1cncc2,,0,0.4900465741007946,0.41855599017445827,0.9086025642752529,17
+[N-]=[N+]=Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,,1,0.13801434486022612,0.856239484956514,0.9942538298167402,20
+Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C(=O)O,,1,0.0,0.95165207346457,0.95165207346457,4
+CCCCOB(OCCCC)OCCCC,,1,0.0,0.9226123528470241,0.9226123528470241,2
+Cc1cccc2c1-c1ccccc1[C@@H]2C,,1,0.0,0.9662774744766625,0.9662774744766626,2
+CC(=O)c1ccccc1,,0,0.593546501711667,0.31180249378758285,0.9053489954992499,90
+CCC(C)C,,0,0.9521687113273981,0.0,0.9521687113273981,7
+NC(=O)N(c1ccccc1)c1ccccc1,,0,0.6904278085790062,0.1913669703154555,0.8817947788944617,9
+COc1ccc2c(c1)c1c(C)c(N)cc(c1[nH]2)C,,1,0.0,0.8362611637210524,0.8362611637210524,8
+Sc1ccccc1,,0,0.7302502531772439,0.1889151323882569,0.9191653855655008,67
+CCCOc1cc2C(=O)CCc2c2c1c1ccccc1cc2,,0,0.9509368305063775,0.0,0.9509368305063775,2
+Clc1cc(ccc1Cl)NS(=O)(=O)c1cccc2c1nccc2,,0,0.9726949641100753,0.0,0.9726949641100753,4
+Nc1cc(N)c(cc1N=Nc1ccc(cc1)S(=O)(=O)O)C,,0,0.766670842517361,0.0,0.766670842517361,6
+Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,,1,0.17185771800080532,0.8281422819991946,1.0,23
+CC(=C)C1CO1,,0,0.9173953035544233,0.0,0.9173953035544233,2
+ClCCNc1ccc(cc1)CCCC(=O)O,,,,,,0
+O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)c1ccc3c(c1cc2)cccc3,,1,0.12618764467134297,0.873812355328657,1.0,24
+[O-][N+](=O)[CH-]CCCC,,1,0.3896094832842111,0.523641417504677,0.913250900788888,42
+CCCCN(CC(=O)CC)N=O,,1,0.0,0.9497720885102477,0.9497720885102477,5
+CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,,0,0.8170309137888936,0.17935881159696238,0.996389725385856,22
+OC(=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,,1,0.0,0.9391703957711288,0.9391703957711288,3
+O=Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],,1,0.20029792131097438,0.7107307792339742,0.9110287005449484,9
+Oc1c(C)cc(c2c1C(=O)c1ccccc1C2=O)O,,1,0.07893842950695247,0.8520151800856165,0.930953609592569,33
+Nc1cccc(c1)C(F)(F)F,,0,0.8693855819174234,0.07701930214041965,0.9464048840578431,11
+Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,,0,0.791297218085522,0.0,0.791297218085522,7
+BrC1=C(Br)C(=O)OC1,,1,0.0,0.8515490504307813,0.8515490504307813,9
+CCCOC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OCCC)N,,0,0.9510264745865012,0.0,0.9510264745865012,2
+O=C1c2cccc3c2c2c4c1cccc4ccc2cc3,,1,0.11142607151703575,0.7799314777091869,0.8913575492262226,260
+CNC(=O)N(C(=O)C)O,,1,0.30083604361307,0.5381722205826558,0.8390082641957257,42
+Oc1ccc2c(c1/N=N/c1ccc3c(c1S(=O)(=O)O)cccc3)cccc2.[Na+],,0,1.0,0.0,1.0,2
+CCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CC,,1,0.0,0.89916018160719,0.8991601816071899,7
+CN(c1ccc(cc1)N=Nc1ccccc1)CCC#N,,1,0.16986051311434025,0.8301394868856596,0.9999999999999998,31
+Nc1cc(N)c(cc1N=Nc1ccccc1C)C,,1,0.0,1.0,1.0,9
+[O-][N+](=O)c1cc2ccccc2c2c1cccc2[N+](=O)[O-],,1,0.03322383003229403,0.8771325447188097,0.9103563747511039,82
+Cc1cc2ccccc2c(c1)[N+](=O)[O-],,1,0.0,0.9334833341661136,0.9334833341661136,2
+OC/C=C(/CCC=C(C)C)\C,,0,1.0000000000000002,0.0,1.0000000000000002,8
+COc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,,0,0.6109530711508034,0.2995915190782536,0.910544590229057,3
+ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,,,,,0.7134706839878528,1
+Fc1ccc(cc1)Cn1c(nc2c1cccc2)N1CCC(CC1)N(c1nccc(=O)[nH]1)C,,0,0.6606070963740798,0.22846012332042523,0.8890672196945051,23
+Cc1cc(Cc2cc(C)cc(c2O)C(C)(C)C)c(c(c1)C(C)(C)C)O,,0,0.8237835317057509,0.0,0.8237835317057508,4
+C=C[C@H]1CO1,,1,0.4610129069338212,0.471856297119455,0.9328692040532761,4
+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](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)O.CCCCCCCCCCCCCCCCCC(=O)O,,0,0.9901491263523612,0.0,0.9901491263523611,5
+O=C(C1OC1c1ccccc1)c1ccc(cc1)c1ccccc1,,0,0.9951270844647253,0.0,0.9951270844647253,2
+CC[n+]1c(c2ccccc2)c2cc(N)ccc2c2c1cc(N)cc2,,1,0.32182241952254526,0.5986977550728955,0.9205201745954407,31
+ClCCOC(=O)Cl,,1,0.255455018195738,0.5810400307297547,0.8364950489254929,66
+C[n+]1c2ccccc2c(c2c1cccc2)N,,1,0.0,1.0,1.0,3
+Oc1ccc2c(c1)ccc(c2)SSc1ccc2c(c1)ccc(c2)O,,1,0.24058118781112067,0.47636496532065437,0.716946153131775,3
+CCCCCCCCCc1ccccc1C(OS(=O)(=O)O)CO,,0,0.7525121505398985,0.0,0.7525121505398985,8
+COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O,,0,1.0,0.0,1.0,4
+CC(C(O)C)O,,0,0.8030032360762613,0.19699676392373858,1.0,5
+[O-]/[N+](=N\c1ccc(c(c1)Cl)Cl)/c1ccc(c(c1)Cl)Cl,,0,0.6165061602967101,0.38349383970328993,1.0,10
+Cc1ccc(c(c1)O)O,,1,0.0,0.9363964663855036,0.9363964663855036,2
+Clc1ccc(c(c1)Cl)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,,0,0.9725403955218809,0.0,0.9725403955218809,8
+O=C(N1CCCCC1)/C=C/C=C/c1ccc2c(c1)OCO2,,,,,,0
+CN(CCNC(=O)c1cccc2c1nc([nH]2)c1ccccc1)C,,1,0.40498259140817167,0.5767556706596147,0.9817382620677865,5
+COC(=O)[C@H](N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,,0,0.9999999999999998,0.0,0.9999999999999999,6
+CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)C(=O)C,,0,1.0000000000000002,0.0,1.0000000000000002,13
+O=C1C=Cc2c(C1=O)ccc1c2cc2ccccc2c1C,,1,0.32749450628327553,0.6548460648407071,0.9823405711239827,6
+BrCCC(CCBr)(CO)CO,,1,0.0,0.8066996621166974,0.8066996621166974,4
+O=C1COC(=C1O)C,,0,0.5019115053816251,0.40699496295879123,0.9089064683404163,40
+OC1C=Cc2c(C1O)c1ccccc1c1c2cc2ccccc2c1,,1,0.041763774857700865,0.9481711713153014,0.9899349461730023,23
+Clc1cc([N+](=O)[O-])c(c(c1Cl)Cl)Cl,,1,0.0,0.9614923049806846,0.9614923049806846,3
+CCNC(=O)CC[C@@H](C(=O)O)N,,0,0.5384126866691668,0.4615873133308329,0.9999999999999998,24
+Cn1c(O)nc(nc1=O)NC(C)(C)C,,0,0.7976437842043343,0.0,0.7976437842043343,3
+N#CCc1ccccc1[N+](=O)[O-],,1,0.09103114929307114,0.7071813371328318,0.7982124864259029,18
+CC(N1C(=O)c2ccccc2NS1(=O)=O)C,,,,,,0
+OC1C=Cc2c(C1O)ccc1c2ccc2c1CCC2,,1,0.0,0.9306775704768367,0.9306775704768367,2
+ClCCN(c1ccc(cc1)CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)N2)C)C)CCCl,,1,0.3882169127890133,0.5998328211478677,0.9880497339368812,5
+Nc1ccc(cc1)Cc1ccc(cc1)N,,1,0.0,1.0,1.0,2
+Nc1ccc(cc1)[N+](=O)[O-],,1,0.0,0.9238113809429257,0.9238113809429256,2
+Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,,0,0.9018923468419108,0.0,0.9018923468419108,2
+Nc1ccc(cc1)c1cc(Cl)c(c(c1)Cl)N,,1,0.0813493840904834,0.8279919997608615,0.909341383851345,11
+C=CCNCC=C,,0,0.6192788785326031,0.2569423890756153,0.8762212676082184,51
+[O-][N+](=O)c1ccc2c(c1)c1ccccc1n2C,,1,0.027810443093927304,0.9231842506011531,0.9509946936950804,31
+O=C1C=CC(=O)c2c1cccc2,,1,0.3126323027068945,0.5300063623700755,0.8426386650769699,32
+OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1Br,,0,0.668949331456307,0.31709255012921894,0.986041881585526,3
+OCCN(c1ccc(c(c1)[N+](=O)[O-])NC)CCO,,,,,0.855431886620614,1
+CC(=O)Nc1ccc(cc1)N=Nc1cc(C)ccc1O,,1,0.0,0.9999999999999999,0.9999999999999999,2
+CCN1CCOCC1,,0,0.6356394243396876,0.2544446987145113,0.8900841230541989,84
+C[C@H](NC(=O)c1cccnc1)CNC(=O)c1cccnc1,,0,0.5728059541195499,0.42719404588045007,1.0,2
+Nc1ccc(cc1)C(=O)N,,1,0.3857854500314779,0.5606383909298619,0.9464238409613398,26
+CNC(=O)c1cc(cc(c1NC(=O)c1cc(nn1c1ncccc1Cl)Br)C)C(=O)O,,0,0.8461450798613737,0.06616732792562918,0.9123124077870028,13
+Nc1ccc2c(c1)cc1c([n+]2C)cccc1.Cl,,1,0.0,0.9187228176971406,0.9187228176971406,4
+OCCCCCl,,0,0.5272295414680441,0.37589353520185154,0.9031230766698956,177
+CC(=O)Nc1cccc(c1)O,,1,0.4532107246655529,0.4624404169562621,0.915651141621815,6
+OC(=O)C1=CC2=CCC3C(C2(CC1)C)CCC1(C3CCC1C(=O)NC(C)(C)C)C,,0,0.8631480211075732,0.13685197889242665,0.9999999999999998,133
+COc1c(OC)c2occc2c2c1ccc(=O)o2,,0,0.4605220155801843,0.44206423415343477,0.9025862497336191,2
+OC(=O)c1cccc(c1C)[N+](=O)[O-],,1,0.0,0.9083044664454937,0.9083044664454937,2
+CCN(CCCC(=O)O)N=O,,1,0.16593076857656372,0.7771417767678598,0.9430725453444236,28
+Clc1ccc(c(c1)Cl)C1(C=CCO1)Cn1cncn1,,0,0.8598764105660562,0.0,0.8598764105660562,2
+CCCCN([N+](=O)[O-])CCO[N+](=O)[O-],,1,0.0,0.8702930445625818,0.8702930445625818,5
+CCN(CCC[C@H](Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C)CC,,1,0.0,0.9541718351515424,0.9541718351515424,14
+CN[C@H]1C[C@H](O[C@H]([C@@H]1O)C)O[C@H]1C[C@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)C,,1,0.035479524297248675,0.9455206692417505,0.9810001935389991,28
+O=Cc1cc(OC(=O)C)c2c(c1)N1CC3C(C(C2COC(=O)N)(O1)OC(=O)C)N3C(=O)C,,1,0.3047870517632009,0.47153819920248013,0.7763252509656811,28
+COc1ccc(cc1/N=N/c1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)[N+](=O)[O-])[N+](=O)[O-],,1,0.28255755927072335,0.7174424407292767,1.0,94
+O=CC1C(=CCC2C1(C)C(OC(=O)C)CC1C2(C)CCC2C1(C)CCCC2(C)C)C=O,,0,0.9707785804867285,0.0,0.9707785804867285,7
+COC(=O)CC(=O)C,,0,0.589498321368241,0.2556128395913562,0.8451111609595972,30
+O[C@H]1C[C@@H](O)[C@]2([C@H](C1)[C@@H](C)C[C@@H]1[C@H](C2)[C@@H](C)C(=O)O1)C,,0,0.7176312944898653,0.171537659694262,0.8891689541841273,56
+CC(CN(CC(C)C)N)C,,0,0.7469130974423622,0.14220136044136975,0.889114457883732,18
+O=C1C=Cc2c(C1=O)ccc1c2cc2ccccc2c1,,1,0.2537235480786813,0.7279953034952584,0.9817188515739398,4
+c1ccc2-c3c([C@@H]4[C@H](c2c1)N4)c1ccccc1c1c3cccc1,,1,0.0,0.9659147259401857,0.9659147259401857,15
+OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C2(C1)OC2)O)C,,0,0.9595623842027086,0.0,0.9595623842027086,8
+Cc1cc2c(cc1C)nc1c(c2C)ccc2c1cccc2,,1,0.0,0.9617802477328845,0.9617802477328845,6
+OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,,0,0.8975254421368554,0.0,0.8975254421368554,7
+C1=Cc2c(C1)ccc1c2ccc2c1cccc2,,1,0.13073626894609247,0.7943653956313429,0.9251016645774355,7
+ClCCN(c1ccc(cc1)CCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(=O)N2)CCCl,,1,0.3885245208183493,0.5855783019861482,0.9741028228044976,5
+Cc1ccc2c(c1)nc1-c3ccccc3C(C(c1c2C)O)O,,1,0.24480777127094633,0.7210846455366058,0.965892416807552,76
+OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C(=C)C1)O)C,,0,0.9785699231179722,0.0,0.9785699231179723,10
+Brc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],,1,0.0,0.9387184185050564,0.9387184185050563,3
+O=NN1CN2CN(C1)CN(C2)N=O,,1,0.0,0.762561649748713,0.762561649748713,2
+C[C@H](CO)Cl,,0,0.5660472627339233,0.433952737266077,1.0000000000000002,7
+COc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],,1,0.0,0.9190293524507933,0.9190293524507933,2
+Nc1ccc(cc1)c1ccc(cc1)N,,1,0.06227634376098089,0.937723656239019,0.9999999999999999,33
+O=C(Nc1ccc(c(c1)Cl)Cl)CCC(=O)O,,0,0.946287259921104,0.0,0.946287259921104,4
+O=Cc1ccc(cc1)C,,0,0.565599160544258,0.32807565775442593,0.8936748182986839,16
+CSCC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC=O,,1,0.4399281679919767,0.5600718320080235,1.0000000000000002,12
+Cc1ccc(c(c1)C)/N=N/c1c(O)ccc2c1cccc2,,0,0.6768915117218574,0.2705347897145483,0.9474263014364056,7
+OC[C@H]1CC[C@H](O1)n1cnc2c1ncnc2O,,1,0.3644013455432386,0.5056374405024258,0.8700387860456643,10
+CCCCOO,,1,0.3132416480658794,0.635408853111346,0.9486505011772254,3
+CC([C@H]1c2cc(C(=O)C)c(cc2C([C@@H]1C)(C)C)C)C,,0,0.8171149880322195,0.0,0.8171149880322195,4
+CCc1ccco1,,0,0.697769019603345,0.1887760601325262,0.8865450797358712,66
+Cc1c(N)c(C)c(c(c1C)N)C,,0,0.5363491996601184,0.2718650400151666,0.8082142396752849,6
+OC(=O)CCc1c[nH]c2c1cccc2,,0,0.8590410321112719,0.0,0.859041032111272,6
+CCCOc1cc(c(cc1N/N=C(/C(=O)Nc1ccc(cc1)[N+](=O)[O-])\C(=O)C)OC)c1cc(OCCC)c(cc1OC)N/N=C(/C(=O)Nc1ccc(cc1)[N+](=O)[O-])\C(=O)C,,0,0.4921677387768022,0.41651943201303426,0.9086871707898365,136
+COc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,,1,0.36721051231889096,0.5538080519836187,0.9210185643025096,5
+Clc1c(Cl)c(Cl)c(c2c1cccc2)Cl,,0,0.4715369703507237,0.4297670330593127,0.9013040034100365,4
+Oc1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)cc2,,1,0.14535666904165032,0.8508924468643507,0.996249115906001,28
+OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cccc2O)[C@@H]([C@H]([C@@H]1O)O)O,,1,0.13845296713511626,0.8492188547052854,0.9876718218404016,7
+Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-],,1,0.23107031354841892,0.629680998915754,0.8607513124641729,7
+NC1CCCC(C1)N,,0,0.7398259230719489,0.2601740769280513,1.0000000000000002,28
+CCOC(=O)[C@@H](C[C@](C(=O)O)(C[C@H](C(=O)OCC)C[C@@](C(=O)O)(CC)C)C)C[C@](C(=O)O)(C[C@@H](C(=O)OCC)C)C,,0,0.6743076428135698,0.1283424238684114,0.8026500666819811,49
+C[C@H]1OC=C2C(=C(C)C(=O)C(=C2O)C(=O)O)[C@@H]1C,,,,,,0
+O=C([C@@H]1CS[C@@H](C(=O)N1)C)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1c[nH]cn1,,0,1.0,0.0,1.0,3
+C[C@H]1CN(C)[C@H]2[C@H](C1)c1cc(Br)cc3c1c(C2)cn3CC1CC1,,1,0.08358009889144054,0.9164199011085594,1.0,15
+COP(=O)(OC=C(Cl)Cl)OC,,0,0.39954552687462364,0.3730466047978045,0.7725921316724281,2
+c1ccc2c(c1)snc2,,0,0.9555284921957098,0.0,0.9555284921957098,2
+ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)c1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CC,,0,0.9823342570591401,0.0,0.9823342570591401,3
+NNC(=O)c1ccncc1,,0,0.4057837581934679,0.3750611424918068,0.7808449006852747,17
+[O-][N+](=O)c1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4,,1,0.10200479509717232,0.8094423999580057,0.911447195055178,114
+O=NN(c1ccccc1)c1ccccc1,,0,0.5943522323430118,0.2866447392259462,0.880996971568958,9
+CCOC(=O)[C@@H](c1ccccc1)SP(=S)(OC)OC,,0,0.7869545055871433,0.0,0.7869545055871433,6
+O=CN1CCc2c3c1cc1ccccc1c3c(c(c2)OC)OC,,1,0.1958195594187052,0.6947783835128635,0.8905979429315686,28
+c1ccc2c(c1)Cc1c(C2)c2ccccc2c2c1cccc2,,1,0.1255793076866984,0.8079663139004055,0.933545621587104,15
+CCCCCCCC/C=C/CCCCCCCC(=O)O.NCCO,,0,1.0,0.0,1.0,13
+OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC,,1,0.03832988378724391,0.9616701162127564,1.0000000000000002,26
+O=C1CC[C@@H]2c3c1c(O)ccc3-c1c3[C@@]2(O)[C@H](O)CC(=O)c3c(cc1)O,,1,0.2828805742926699,0.6241123997615796,0.9069929740542495,32
+N#Cc1cccc2c1cccc2[N+](=O)[O-],,1,0.0,0.8303184406751616,0.8303184406751615,8
+OCCN(N=O)CCO,,1,0.3715945238822017,0.5249469896340633,0.8965415135162649,22
+OC[C@H]1CC[C@H](O1)n1cnc2c1ncnc2N,,0,0.4582471668277041,0.4558349133847885,0.9140820802124926,2
+CN1CCN(CC1)C1=Nc2ccccc2Oc2c1cc(Cl)cc2.OC(=O)CCC(=O)O,,0,1.0,0.0,1.0,2
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,,0,0.5085284999511732,0.49147150004882706,1.0000000000000002,2
+NC1c2ccccc2-c2c1cccc2,,1,0.16448799808147513,0.7129842856666326,0.8774722837481079,22
+CCOP(=O)(O/C(=C\Br)/c1ccc(cc1Cl)Cl)OCC,,0,0.6720086290257381,0.3279913709742619,1.0,3
+O=C1C=CC(=O)C=C1,,0,0.6373044569571212,0.22527950886110631,0.8625839658182274,11
+CCCCCCCCCCCCCCCCCC(=O)OCC1=CC=C2C1=C[C@@H](CC=C2C)C(=C)C,,0,0.848097737404377,0.11494112598583056,0.9630388633902075,101
+OCC(=O)[C@@]1(O)[C@H](C)CC2[C@]1(C)C[C@H](O)[C@]1(C2CCC2=CC(=O)C=C[C@]12C)F,,0,0.47315618550033595,0.4650126949949693,0.9381688804953052,2
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,,0,0.7150975507238949,0.23931216560081275,0.9544097163247076,47
+COc1cc2O[C@@H]3[C@@H](c2c2c1c1CCC(=O)c1c(=O)o2)[C@@H]1[C@H](O3)O1,,1,0.19419514646146532,0.8058048535385346,1.0,5
+CCN(C(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)N(CC)CC)N)CC,,0,0.7674569623673654,0.130811000926074,0.8982679632934393,14
+Oc1ccc2c(n1)ccc1c2nc(n1C)N,,1,0.09054978018855159,0.7626566785948433,0.8532064587833948,29
+OC[C@H]1O[C@H](C[C@H]1O)n1cc(CC)c(=O)[nH]c1=O,,0,0.7649295988088457,0.1934465085279174,0.958376107336763,5
+CCOC(=O)N(C)C,,0,0.46111145497092665,0.44711834888700747,0.9082298038579341,53
+O=C1c2ccccc2-c2c3c1cccc3ccc2,,1,0.45634363866952743,0.4577374105196679,0.9140810491891953,2
+CC(=O)Nc1ccc2c3c1ccc1c3c(c(=O)c2=O)ccc1,,1,0.0,0.8564558420243625,0.8564558420243625,19
+CN1CC[C@H](C1)CN1c2ccccc2Sc2c1cccc2.Cl,,1,0.44491546133075094,0.5550845386692492,1.0000000000000002,19
+CCOC(=O)C=C,,0,0.49285885702691695,0.4619395193020798,0.9547983763289968,114
+O=Nc1ccc(cc1)Nc1ccccc1,,1,0.13201376679184557,0.718850988402993,0.8508647551948385,19
+CCC(=O)/C=C/C1C(=CCCC1(C)C)C,,1,0.36786867510316656,0.5046965086673231,0.8725651837704896,5
+CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,,,,,,0
+Oc1cccc(c1)N(C)C,,0,0.45211986926890846,0.3689256439019188,0.8210455131708272,31
+NC(=N)NS(=O)(=O)c1ccc(cc1)N,,0,0.43796488410693446,0.4045394009652984,0.8425042850722329,4
+CC(c1ccccc1)CCN=N#N,,1,0.0,0.9221429296971992,0.9221429296971992,2
+OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+],,,,,1.0000000000000002,1
+ClCC=CCCl,,1,0.47552390836434016,0.5244760916356596,0.9999999999999999,110
+CCOC(=O)N(N=O)CC,,1,0.312886323561486,0.5690284122570158,0.8819147358185019,34
+O=NN(C(=O)N)CCC[C@H](C(=O)O)N,,0,0.5748074845788448,0.18837960650367652,0.7631870910825214,4
+[O-][n+]1ncc2c(c1)nccc2,,0,0.9863668448872599,0.0,0.9863668448872599,2
+c1ccc2c(c1)cccc2,,1,0.3795396177058233,0.4899274831641288,0.869467100869952,14
+COC(=O)CC(c1ccc(cc1)Cl)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C,,0,0.8299514457346501,0.11452745946367177,0.9444789051983219,33
+CN1C[C@@H](O)c2c3[C@H]1Cc1ccccc1-c3c1c(c2)OCO1,,1,0.16127830734173737,0.8387216926582626,1.0,6
+c1ccc2c(-c3ccccc3[C@@H]3[C@H]2N3)c1,,1,0.0,0.9999999999999999,0.9999999999999999,3
+CCOc1ccc(cc1NC(=O)C(=O)Nc1ccccc1CC)C(C)(C)C,,0,0.7446891424001014,0.0482284574252363,0.7929175998253376,16
+O=CC1=C[C@@]2(O)CC(C[C@H]2[C@]2([C@]1(C=O)C2)C)(C)C,,1,0.0,1.0000000000000002,1.0000000000000002,3
+CCCCON(C(=O)c1ccc(cc1)OC)OC(=O)C,,1,0.0,0.8956218257121803,0.8956218257121803,8
+OC(COc1ccc(cc1)CC(=O)N)CNC(C)C,,0,0.7130001527174102,0.11862257832832096,0.8316227310457311,7
+O=C(N1CC(=O)N2[C@H](C1)c1ccccc1CC2)C1CCCCC1,,0,0.765167474278596,0.0,0.765167474278596,6
+Clc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.966090127938404,0.966090127938404,3
+CC(=C[C@H]1[C@@H](C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,,1,0.4711041156563615,0.5288958843436382,0.9999999999999999,12
+O=CNNc1scc(n1)c1ccc(o1)[N+](=O)[O-],,1,0.0,0.8871398467403087,0.8871398467403087,6
+O1CCO[C@@H]2CCCC[C@H]2OCCOCCO[C@H]2[C@H](OCC1)CCCC2,,0,1.0,0.0,1.0,5
+CC(N1C(=O)c2cccc(c2NS1(=O)=O)O)C,,,,,,0
+O=c1cn[nH]c(=O)[nH]1,,0,0.6715100386366591,0.328489961363341,1.0000000000000002,19
+O=C1NC(=O)c2c1cc(cc2)[N+](=O)[O-],,1,0.0,0.9313817920931813,0.9313817920931813,2
+CN(c1ccc(cc1)/N=N/c1cccc2c1cccc2)C,,1,0.0,0.9999999999999999,0.9999999999999999,3
+COc1cccc2c1C1(C)OOC1(O2)C,,1,0.2613818199334691,0.6672298691044094,0.9286116890378785,7
+Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1c1c(O)cc(c2c1C(=O)c1cc(C)cc(c1C2=O)O)O)O,,1,0.27725578255670963,0.5561223284013924,0.8333781109581021,82
+CCn1cc(C(=O)O)c(=O)c2c1cc1OCOc1c2,,1,0.4004692427008804,0.49460488080778386,0.8950741235086642,2
+COc1cc(OC)[nH]c(=O)n1,,,,,0.7764607350160826,1
+[O-][N+](=O)c1cnc2c(c1C)nc1n2cccc1C,,1,0.0,0.7817540395397221,0.7817540395397221,3
+ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)c1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl,,0,0.9897107260480437,0.0,0.9897107260480437,3
+ClC(c1ccccc1)(Cl)Cl,,1,0.3834122944984451,0.49592372699338916,0.8793360214918343,16
+Clc1cc(NC(=O)c2c(O)c(Cl)cc(c2Cl)Cl)c(c(c1)Cl)O,,0,0.3942760058944429,0.38542722806371305,0.779703233958156,6
+COCCOC(=O)c1ccccc1C(=O)OCCOC,,0,0.7934727678447138,0.0,0.7934727678447138,2
+CSCCC(C(=O)O)N,,0,0.5194783187427519,0.38324727130948866,0.9027255900522405,37
+CC(=O)Nc1ccc(cc1)/C=N/n1nnc2-c(c1O)ncc2,,1,0.0,0.820789120651145,0.8207891206511451,7
+Cl/C=C/c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,,0,0.7410787115769433,0.21281803106345693,0.9538967426404003,8
+ClCCN(c1ccc(c2c1cc(o2)[N+](=O)[O-])OC)CCCl,,1,0.0,0.9905385268295671,0.9905385268295671,2
+CC(c1ccccc1)Cl,,0,0.9237977125479958,0.0,0.9237977125479958,2
+CCN(C(=O)Cc1ccccc1)CC,,0,0.8402270819294076,0.0,0.8402270819294076,2
+CC(=O)N(c1ccc(cc1)Sc1ccccc1)OC(=O)C,,1,0.0,0.8594147144295146,0.8594147144295146,2
+Ic1cccc(c1)[N+](=O)[O-],,0,0.5623082914172002,0.33413960580027346,0.8964478972174736,6
+CCCCCCCCCCO,,0,0.976837688406089,0.0,0.976837688406089,8
+Clc1cc(Cl)c(cc1Cl)Cl,,0,0.7518300725502665,0.09993703233350242,0.8517671048837689,9
+O=C1c2ccccc2-c2c1ccc1c2c2ccccc2cc1,,1,0.23080910017918035,0.7513568353316985,0.9821659355108789,13
+OC(COc1cccc2c1CC(O)C(C2)O)CNC(C)(C)C,,0,1.0,0.0,1.0,2
+COc1c(N)cc(c(c1C)N)C,,1,0.19562439097224946,0.7244574632666508,0.9200818542389003,10
+Oc1cc(O)cc(c1)O.O.O,,0,0.5920425307838917,0.20305405856147113,0.7950965893453628,12
+Sc1nc2c([nH]1)cccc2,,1,0.4437454175552669,0.458157968092377,0.9019033856476439,33
+OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)O)O)n1cnc2c1ncnc2N,,0,0.5581500208390472,0.4418499791609527,1.0,113
+Clc1ccc2c(c1)c(N)c1c(n2)cccc1,,1,0.0,0.8960227629250888,0.8960227629250888,22
+Clc1cc(N)c(c(n1)C(=O)O)Cl,,0,0.6728830419829875,0.2786639367942695,0.951546978777257,35
+NCC=C,,0,0.673724604087434,0.285866741009046,0.9595913450964799,10
+Cc1ccc(c(c1)[N+](=O)[O-])N,,1,0.0,0.9470929935493624,0.9470929935493624,2
+n1ccc(cc1)c1ccccn1,,1,0.23060108181999087,0.6625121634502288,0.8931132452702197,19
+CC(=O)Nc1scc(n1)c1ccc(o1)[N+](=O)[O-],,1,0.0,0.9561046164322944,0.9561046164322944,8
+Cc1cc(ccc1/N=N/c1ccccc1)N(C)C,,1,0.28320826199021626,0.7167917380097837,0.9999999999999998,7
+NCCc1c[nH]c2c1cc(O)cc2,,0,0.51480689028118,0.324578695322348,0.8393855856035279,5
+CC(=O)Nc1cc(ccc1C)N=[N+](c1ccc(c(c1)NC(=O)C)C)[O-],,0,0.6653270727594255,0.2878689265003069,0.9531959992597323,6
+CC1COCc2c1cc1c(c2)C(C(C1(C)C)C)(C)C,,0,0.9820647085478362,0.0,0.9820647085478362,5
+OCCn1c(CO)ncc1[N+](=O)[O-],,1,0.0,0.8120088215522396,0.8120088215522396,2
+Brc1nn(c(c1)C(=O)N)c1ncccc1Cl,,,,,,0
+ClCc1cccc(c1)/N=N/c1ccc(cc1)N(C)C,,1,0.22881222145618296,0.6496518667004564,0.8784640881566393,23
+OCCc1sc[n+](c1C)Cc1cnc(nc1N)C,,,,,,0
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,,0,0.5196151935266108,0.4803848064733891,1.0,6
+CCNc1snc2c1cccc2,,0,0.81571944856992,0.08925402431716804,0.904973472887088,10
+ClCCNCCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl,,1,0.0,0.9816540592340357,0.9816540592340357,14
+COS(=O)(=O)C(F)(F)F,,,,,0.7309709296694876,1
+CCN(C(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O)CC,,0,1.0000000000000002,0.0,1.0000000000000002,5
+CCOC(=O)Cc1c(C(=O)O)c2c(n1C)cccc2,,,,,0.8961690077484413,1
+NC(=O)CCCCC(=O)N,,1,0.3127038546339765,0.48633608417563223,0.7990399388096087,5
+Cc1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4,,0,0.47573918971759277,0.4673257709236529,0.9430649606412457,2
+Cc1ccc(c(c1)C)N=Nc1c(O)ccc2c1cccc2,,0,0.6768915117218574,0.2705347897145483,0.9474263014364056,7
+c1cccnc1,,0,0.7336258104779756,0.20279320279380736,0.936419013271783,54
+CCCCON(C(=O)c1ccc(cc1)c1ccccc1)OC(=O)C,,1,0.32768735126984144,0.5908994442929418,0.9185867955627832,22
+O[C@H]1C=Cc2c([C@@H]1O)c1ccc3c4c1c(c2)ccc4c(cc3)[N+](=O)[O-],,1,0.0,0.9990339104141136,0.9990339104141135,6
+[O-][N+](=O)c1cccc2c1[nH]nc2,,1,0.3765708120689563,0.5698089822882242,0.9463797943571806,40
+O1C[C@@H]1[C@@H]1OC1,,1,0.0,0.9126805147545146,0.9126805147545146,2
+Nc1ccc2c(c1)cc1c(c2)cccc1,,1,0.0,0.9698367009407461,0.9698367009407461,4
+O=C/C(=C(\C(=O)O)/Cl)/C(Cl)Cl,,1,0.0,1.0000000000000002,1.0000000000000002,2
+Clc1cc(cnc1Nc1c(cc(c(c1N)Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,,0,0.7442202479250857,0.17305227860276245,0.9172725265278481,16
+OC1C2=C(C)C3(C(C(=O)C2=CC1(C)C)(C)O)CC3,,1,0.0,1.0,1.0,3
+BrCC(=O)c1ccc(cc1)c1ccccc1,,,,,0.7003084545735576,1
+[O-][N+](=O)c1cccc2c1nc1c(n2)cccc1[N+](=O)[O-],,1,0.10994228940272507,0.7945105785975459,0.904452868000271,9
+COC(=O)C(Cl)C,,1,0.3990519918118898,0.5307505732057781,0.9298025650176679,79
+ClC[C@H](O[C@@H](CCl)C)C,,0,0.46000155873412246,0.39630533712245797,0.8563068958565804,22
+CNC(=O)CSP(=O)(OC)OC,,1,0.3689572379565735,0.5031318915602617,0.8720891295168351,7
+[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3[N+](=O)[O-],,1,0.0,0.850659077735468,0.850659077735468,43
+C1N2CN3CN1CN(C2)C3,,,,,0.7205154528135526,1
+C[N+](Cc1ccccc1)(C)C.Cl,,0,0.9999999999999999,0.0,0.9999999999999999,2
+O=S1(=O)CCCO1,,1,0.44801177203176373,0.4764213917012165,0.9244331637329801,27
+OCCN(C(=O)Nc1ccccc1)C,,,,,,0
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,,0,0.5259465423213296,0.3134600990825375,0.8394066414038672,11
+Oc1ncc(c(n1)O)F,,0,0.5303070153984992,0.29460664398707603,0.8249136593855753,11
+COC1=CC(=O)C(=O)C(=C1)C(C)(C)C,,0,0.7568297959498045,0.0,0.7568297959498044,2
+CCSCSP(=S)(OCC)OCC,,0,0.7809461507379237,0.09830811280576725,0.879254263543691,9
+OCC([N+](=O)[O-])(CO)Br,,0,0.6448041147928559,0.10539438657756894,0.7501985013704248,7
+O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc(N)[nH]c2=O)COP(=O)(O)O.[Na+].[Na+],,0,0.9522752393701265,0.0,0.9522752393701265,2
+OC[C@H]([C@H](CO)O)O,,0,0.6054362189331205,0.3945637810668793,0.9999999999999998,52
+N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,,,,,,0
+BrC[C@H](CO[P@@](=O)(OC[C@@H](CBr)Br)O)Br,,1,0.0,1.0,1.0,2
+OC1C2OC2c2c(C1O)ccc1c2nc2ccc3c(c2c1)cccc3,,1,0.2774915927402069,0.7225084072597932,1.0,7
+C[C@@H]1CCc2c1cc(C)c1c2ccc2c1cccc2,,1,0.10446973614743198,0.8011754293029822,0.9056451654504142,125
+CCCCON(C(=O)c1ccc(cc1)[N+](=O)[O-])OC(=O)C,,1,0.0,0.7839668606330582,0.7839668606330582,4
+NC(=O)c1c(Cl)ccc(c1Cl)O,,0,0.6931601802368886,0.2581595441040409,0.9513197243409295,34
+Cc1cccc(c1)Br,,0,0.8432426674970505,0.0,0.8432426674970506,15
+Nc1nc(C)c2c(c1C)[nH]c1c2cccc1,,1,0.01842815814440845,0.8812662752329782,0.8996944333773866,46
+O=c1c2cc3ccccc3c3c2c2c(c1=O)cccc2cc3,,1,0.19159695213623956,0.7531747275695814,0.944771679705821,15
+CCCOC(=O)c1ccc(cc1)O,,0,0.9102890805190408,0.0,0.9102890805190408,2
+O=C1CCCc2c1cc(C)c1c2ccc2c1cccc2,,1,0.0,0.9410480569546028,0.9410480569546029,6
+CCC1=C(O)C(=O)c2c(C1=O)c(O)c(c(c2O)O)O,,1,0.15306993861209423,0.6491741868902337,0.8022441255023278,11
+COc1c(OC)ccc2c1cc1N(C)CCc3c1c2c1OCOc1c3,,1,0.3287460527148738,0.6490039836282846,0.9777500363431584,6
+OCc1ccc2c3c1Sc1cc(Cl)ccc1-c3nn2CC[N+](CC)(CC)[O-],,1,0.0,0.9333629341533961,0.933362934153396,2
+Nc1scc(n1)c1ccccc1,,1,0.22155900756856442,0.6860421019067582,0.9076011094753227,13
+CN(N=O)C[C@H](O)C,,0,0.48605793794796376,0.43461693452867367,0.9206748724766375,158
+Clc1cc(Cl)c2c(c1)c(N)sn2,,0,0.49509370932525815,0.4207553039376467,0.9158490132629049,9
+NC(C(=O)O)CSC(C(Cl)Cl)(F)F,,1,0.46718303290398544,0.48350853245827935,0.9506915653622647,2
+Nc1ccc(c(c1C)N)N=Nc1ccccc1,,1,0.0,1.0,1.0,7
+Clc1ccc(c(c1)Cl)[N+](=O)[O-],,1,0.19007883953688617,0.7500277797016207,0.9401066192385069,5
+OCCCCN(CCO)N=O,,1,0.0,0.9126162488609196,0.9126162488609195,2
+ClCCN(c1ccc2c(c1)cc(o2)[N+](=O)[O-])CCCl,,1,0.0,0.9631369580262437,0.9631369580262438,4
+c1ccc2c(c1)c1ccc3c(c1cc2)cccn3,,1,0.0,0.9877179579338483,0.9877179579338484,9
+c1cc2[C@@H]3O[C@@H]3c3c2c(c1)c1cc2ccccc2cc1c3,,1,0.0,0.9895627845312336,0.9895627845312336,13
+CCS(=O)(=O)CCn1c(C)ncc1[N+](=O)[O-],,,,,,0
+Oc1cc2nnsc2c(c1)C(=O)O,,0,0.6290095458821526,0.2643565336976483,0.8933660795798009,21
+CCCCCCCCCCCCCC[C@@H]1OC1,,0,0.9922195191866732,0.0,0.9922195191866732,8
+[N-]=[N+]=NC[C@@H](CO)O,,1,0.34597436170357987,0.6478661452596364,0.9938405069632162,53
+[O-][N+](=O)c1cccc(c1Cl)Cl,,1,0.30921451951307755,0.6160225381596394,0.9252370576727169,3
+CCCCCOC(=O)C=C,,0,0.9695487335799672,0.0,0.9695487335799672,4
+OC1C(O)c2ccc3c4c2c2=C1c1ccccc1-c2cc4ccc3,,1,0.36489693490877223,0.5468615746444564,0.9117585095532287,5
+CC(=C)OC(=O)C,,0,0.684785301852809,0.20509827654879528,0.8898835784016043,42
+[O-][N+](=O)c1cccc(c1)S(=O)(=O)O,,1,0.4553857928900512,0.4560189637624135,0.9114047566524648,22
+OC/C=C\[C@]1(O)CC[C@@H]2[C@]1(C)C[C@@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21,,0,1.0000000000000002,0.0,1.0000000000000002,3
+CCOC(=O)c1ccc(cc1)N(C=O)O,,,,,,0
+C[C@H]1CC[C@@H]2[C@@H](C1)[C@@H](CC[C@@H]2C)C(C)C,,0,0.8334549540087428,0.0,0.8334549540087428,9
+Oc1ccc(c(c1)C)Cl,,0,0.5615520870199432,0.3634615249452013,0.9250136119651444,65
+Clc1c(S)c(Cl)c(c(c1Cl)Cl)Cl,,0,0.7425442414767757,0.1040338337388612,0.8465780752156369,8
+CC(=O)/C=C/c1ccc2c(c1)OCO2,,0,0.8104254114771646,0.1895745885228351,0.9999999999999998,5
+Fc1c(F)c(F)c(c(c1Cl)F)Cl,,,,,0.8580055034392777,1
+O=C(c1ccc(cc1)[N+](=O)[O-])[C@H]1O[C@@H]1c1ccccc1,,0,0.6179255450364197,0.34098312776810263,0.9589086728045223,11
+OC(=O)C(=O)N(c1c(C)cccc1C(=O)O)Cn1cccn1,,,,,,0
+BrC(C(=O)O)Br,,1,0.23554858939206363,0.7137127347560386,0.9492613241481022,20
+OC1C=Cc2c(C1O)cc1c(c2)c(C)cc2c1cccc2O,,1,0.10314437959575634,0.8366938859683342,0.9398382655640904,9
+C[n+]1ccc(cc1)c1ccccc1,,0,0.46112371028947025,0.39066968858725526,0.8517933988767256,13
+OC(=O)CC(=O)O,,0,0.563722686132182,0.25018342409509736,0.8139061102272794,13
+CCNN=NCC,,0,0.5814337006855861,0.4185662993144141,1.0000000000000002,72
+NC(=O)C1CO1,,1,0.0,1.0000000000000002,1.0000000000000002,2
+OCC(C(C(=O)NCCC(=O)O)O)(C)C,,0,0.9375788159995938,0.0,0.9375788159995938,3
+COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O,,0,0.5137510486692582,0.3176984446982848,0.8314494933675429,13
+COP(=O)(SC)OC,,0,0.542479641524128,0.3664315141241156,0.9089111556482435,10
+Clc1cc(Cl)c(c(c1)Cl)O,,0,0.9463261716157335,0.0,0.9463261716157335,4
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,,0,0.8012889972942637,0.0,0.8012889972942636,10
+[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1[N+](=O)[O-])/sn2C(=O)c1ccccc1[N+](=O)[O-],,1,0.0,0.9706789942308301,0.9706789942308301,4
+N#C/C(=C\C=C\c1ccccc1[N+](=O)[O-])/c1ccc(cc1)C,,1,0.14235354919869422,0.7171649013482823,0.8595184505469764,18
+ClCCN(c1ccc(cc1)CCCC(=O)O)CCCl,,1,0.0,0.7735108248135032,0.7735108248135032,3
+Cc1ccc2c(c1)nc1c(c2C)ccc2c1cccc2,,1,0.09519995021195611,0.8726683508951033,0.9678683011070595,10
+Oc1ccc(c(c1)Cl)Cl,,0,0.9559714932342195,0.0,0.9559714932342195,3
+OC(=O)/C=C/c1c[nH]cn1,,0,0.6609071641885421,0.11964833526485769,0.7805554994533999,13
+COc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)O,,1,0.14165006242962744,0.7422866887112928,0.8839367511409203,12
+OC(=O)CCC(C1CCC2C1(C)CCC1C2C(=O)CC2C1(C)CCC(=O)C2)C,,0,0.7328428617042018,0.25488693989860134,0.9877298016028031,19
+CCCC/C=C/C=C/C=C/C=C/C=C/OCC(CO)O,,1,0.08789949485259385,0.8979118592088127,0.9858113540614064,11
+ClCCP(=O)(O)O,,0,0.6506276032013805,0.21916503796497977,0.8697926411663601,23
+C/C=C/c1ccc(cc1)OC,,0,0.6974984696821496,0.2294605641902207,0.9269590338723702,19