summaryrefslogtreecommitdiff
path: root/models/mutagenicity/crossvalidation/8/test/classification
diff options
context:
space:
mode:
Diffstat (limited to 'models/mutagenicity/crossvalidation/8/test/classification')
-rw-r--r--models/mutagenicity/crossvalidation/8/test/classification831
1 files changed, 0 insertions, 831 deletions
diff --git a/models/mutagenicity/crossvalidation/8/test/classification b/models/mutagenicity/crossvalidation/8/test/classification
deleted file mode 100644
index 63fa57d..0000000
--- a/models/mutagenicity/crossvalidation/8/test/classification
+++ /dev/null
@@ -1,831 +0,0 @@
-[O-][N+](=O)[C@@H](CC)Cl,0,0.27127264204640567,0.028727357953594268,0.3,9
-CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,0,0.18220793140407288,0.06779206859592711,0.25,4
-CCOC(C)(C)C,0,0.24636261891438163,0.12863738108561837,0.375,13
-O=C1NC(=O)C(=C1Cl)Cl,,,,0.2857142857142857,1
-BrCC(=O)c1oc(c(c1Cl)Cl)[N+](=O)[O-],1,0.0,0.6666666666666666,0.6666666666666666,6
-ClC(=C(SSc1ccccc1[N+](=O)[O-])F)Cl,1,0.11925051497888484,0.43630504057667074,0.5555555555555556,269
-ClCc1ccc(cc1)C#N,0,0.2617471641454338,0.23825283585456616,0.5,44
-Cc1nc(C)cc(c1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)[nH]c1=O,1,0.0,0.7407407407407407,0.7407407407407407,2
-CCO[C@H]1[C@@H](OC)[C@H](OC2C[C@@H]3[C@@H](C2)[C@@H]2C=C4C([C@@H]2CC3)CC(=O)O[C@@H](CC)CCC[C@@H]([C@H](C4=O)C)O[C@H]2CC[C@@H]([C@H](O2)C)N(C)C)O[C@H]([C@@H]1OC)C,0,0.8666666666666667,0.0,0.8666666666666667,3
-Oc1ccc2c(c1N=Nc1ccc(c(c1)S(=O)(=O)O)C)cccc2,0,0.44827538645057263,0.2660103278351416,0.7142857142857143,23
-COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@H]1C[C@H](N)[C@H]([C@@H](O1)C)O)C[C@](C2)(O)C(=O)C,1,0.07699359822963063,0.9230064017703694,1.0,21
-[O-][N+](=O)c1cc(N)c(c(c1)S(=O)(=O)O)O,1,0.12234551178309362,0.37765448821690634,0.5,194
-OC1C(O)C(O)COC1N(c1ccc(cc1)C)N=O,1,0.0,0.631578947368421,0.631578947368421,4
-ONc1ccc(cc1)c1ccc(cc1)C(C)(C)C,1,0.21454326027105064,0.2854567397289493,0.5,47
-CN1C=CN(C1/C=N/O)CCOCC#C,0,0.4444444444444444,0.0,0.4444444444444444,7
-O[C@@H]1OC(=O)C=C1CCl,1,0.0,1.0,1.0,10
-Cc1cc2cccc3c2c2c1cc1ccccc1c2cc3,1,0.1399838380109167,0.8600161619890833,1.0,52
-Cn1cc2c(n1)c(ccc2)[N+](=O)[O-],1,0.0,0.5625,0.5625,2
-O=CN(/C(=C(\SC(=O)c1ccccc1)/CCOC(=O)c1ccccc1)/C)Cc1cnc(nc1N)C,0,0.489331854314588,0.12831520450894152,0.6176470588235294,3
-[O-][N+](=O)c1ccccc1c1ccccc1,1,0.028577643794444812,0.9714223562055552,1.0,95
-COc1cc(ccc1OC)CC1CO1,1,0.0,1.0,1.0,8
-O=c1c2ccc(c3c2c2c(c1=O)cccc2cc3)[N+](=O)[O-],1,0.030795560846345018,0.8263472962965122,0.8571428571428571,53
-N#CC(=C1C=C(/C=C/c2ccc(cc2)N(C)C)OC(=C1)C)C#N,1,0.07152600672268775,0.23282181936426877,0.30434782608695654,9
-N#C/C(=C(/C#N)\N)/N,,,,0.16666666666666666,0
-OC(=O)/C=C\C(=O)O.CCC(=O)N([C@@H]1CCC[C@H]1N(C)C)c1ccc(c(c1)Cl)Cl,0,0.8571428571428571,0.0,0.8571428571428571,5
-OOC(C)(C)C,0,0.2691588785046729,0.13084112149532712,0.4,3
-Brc1cc(Br)cc(c1c1c(Br)cc(cc1Br)Br)Br,0,0.375,0.0,0.375,8
-Clc1ccccc1CC(C1(Cl)CC1)(Cn1nccc1S(=O)(=O)O)O,0,0.48148148148148145,0.0,0.48148148148148145,6
-CCCCN(CC[C@H](O)C)N=O,1,0.0,0.6363636363636364,0.6363636363636364,5
-CCCCCCCCO,0,0.9144893111638954,0.0855106888361045,1.0,7
-OS(=O)(=O)O.COc1cc2N(C)[C@H]3[C@@]4(c2cc1[C@]1(C[C@H]2C[N@@](CCc5c1[nH]c1c5cccc1)C[C@](C2)(O)CC)C(=O)OC)CC[N@@]1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1,0,0.9464285714285714,0.0,0.9464285714285714,3
-O=C(C1C(=O)NC(=S)NC1=O)Nc1ccccc1,0,0.2023600729106464,0.18225531170473822,0.38461538461538464,59
-ClC[C@H](Cl)C,1,0.0,0.5,0.5,6
-c1ccc2c(c1)c1ccc3c4c1c(c2)c1ccccc1c4ccc3,1,0.06784356678049096,0.9321564332195091,1.0,69
-CCc1cccc2c1nccc2,1,0.28596820180924765,0.32941641357536783,0.6153846153846154,174
-[O-][N+](=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O,1,0.19125683060109291,0.47540983606557374,0.6666666666666666,8
-BrCc1c2ccccc2cc2c1c1ccccc1cc2,1,0.07071308311083145,0.8292869168891686,0.9,10
-ONC(=O)Cc1cn(cn1)N=O,,,,0.21428571428571427,1
-O=C=Nc1ccc(cc1OC)c1ccc(c(c1)OC)N=C=O,1,0.14153611076775166,0.21560674637510552,0.35714285714285715,24
-CCN(C(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O)CC,0,1.0,0.0,1.0,9
-CN(CCCNc1c2ccccc2nc2c1ccc(c2)[N+](=O)[O-])C,1,0.0,0.9,0.9,9
-[O-][N+](=O)c1ccc2c(c1)CC=C2,1,0.07531689767679996,0.3532545308946286,0.42857142857142855,452
-OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCC(=O)C2)C,0,0.64,0.0,0.64,3
-[O-][N+](=O)c1cnc(n1C)c1nnc(s1)N,1,0.0781986019536707,0.2551347313796626,0.3333333333333333,11
-OOCc1cn([C@H]2C[C@H]([C@H](O2)CO)O)c(=O)[nH]c1=O,0,0.7897924794842393,0.2102075205157607,1.0,18
-CC(Cc1ccc(cc1)C(=O)C)C,0,0.31827445526273285,0.1362709992827217,0.45454545454545453,39
-OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H]([C@@H]([C@@H]3NC(=N)N)O)NC(=N)N)O[C@H]([C@]2(O)C=O)C)[C@@H]([C@@H]([C@H]1O)O)NC,1,0.17647058823529413,0.823529411764706,1.0,2
-CC(CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C)C,0,1.0,0.0,1.0,8
-OC(=O)C(Cl)(Cl)Cl,,,,0.8,1
-CN(CCCNc1c2ccccc2nc2c1c(ccc2)[N+](=O)[O-])C,1,0.0,0.8260869565217391,0.8260869565217391,8
-BrCCC(=O)N1CCN(CC1)C(=O)CCBr,,,,0.2,0
-CN.Cl,,,,0.16666666666666666,0
-COc1cc(O)c2c(c1)C1=CC(O)C(CC1(OC2=O)C)O,1,0.0,0.2413793103448276,0.2413793103448276,3
-CC(C(=O)NCc1ccc(cc1)Cl)Br,1,0.0,1.0,1.0,6
-c1cc2ccc3c4c2c(c1)cnc4ccc3,1,0.22367851265914143,0.5035942146135858,0.7272727272727273,6
-CCOP(=S)(Oc1ccc(cc1)S(=O)C)OCC,0,0.26817882212470767,0.1762656223197367,0.4444444444444444,11
-COc1c2C(=O)c3ccccc3C(=O)c2cc(c1C=O)O,0,0.43965517241379315,0.31034482758620696,0.75,2
-COc1cc(N)ccc1C,1,0.13287495573262756,0.45045837760070584,0.5833333333333334,131
-CN(N)C,,,,0.16666666666666666,0
-NCCCNCCCN,0,0.4129845486581729,0.08701545134182705,0.5,25
-CC(=O)Nc1ccc(c2c1c(O)c(/N=N/c1ccc(c3c1cc(cc3)S(=O)(=O)O)/N=N\c1ccc(cc1)S(=O)(=O)O)c(c2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+].[Na+].[Na+],0,0.49911527015623713,0.4624231913822245,0.9615384615384616,103
-c1ccc2c(c1)cc1c(c2)c2Oc2c2c1cccc2,1,0.05215357383681726,0.5728464261631827,0.625,13
-CO/N=C(\c1ccccc1CO)/C(=O)NC,0,0.43478260869565216,0.0,0.43478260869565216,7
-SC[C@H]([C@@H]1CC[C@H]([C@@H](C1)S)C)C,,,,0.3,1
-CC12OOC2(C)c2c(O1)ccc1c2cccc1,1,0.0,0.625,0.625,2
-Cc1ccccc1/N=N/c1c(O)ccc2c1cccc2,1,0.3352434774945871,0.664756522505413,1.0,20
-C=Cc1ccccc1Cl,0,0.35961769894688733,0.14038230105311267,0.5,64
-C1CCCCC1,0,0.2948717948717949,0.038461538461538464,0.3333333333333333,16
-ON1c2ccccc2C(=O)C1(C)c1ccccc1,0,0.8942711114501487,0.10572888854985124,1.0,5
-N#CC(=C(C#N)C#N)C#N,,,,0.2,0
-Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])O)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0,0.6956521739130435,0.0,0.6956521739130435,2
-OC(=O)C(=O)N(c1c(C)cccc1C(=O)O)Cn1cccn1,0,0.4773348250802342,0.022665174919765767,0.5,16
-CCCCSCC[C@@H](C(=O)O)N,0,1.0,0.0,1.0,2
-O=C1C=C(O)C(=O)c2c1cccc2,1,0.3203285420944558,0.6796714579055442,1.0,4
-O=NN1CC[C@H](C1)O,1,0.0,0.7000000000000001,0.7,3
-Clc1ccc2c(c1)c(N)sn2,1,0.0,0.6923076923076923,0.6923076923076923,2
-[O-][N+](=O)c1ccc2-c3c(-c4c2c1ccc4)cc1c(c3)cccc1,1,0.025351850292062265,0.9746481497079377,1.0,87
-COc1nsc2c1cccc2OC[C@H]1CO1,1,0.0,1.0,1.0,8
-CCCCCCCCON(C(=O)c1ccccc1)OC(=O)C,1,0.0,0.9374999999999999,0.9375,12
-Cc1cccc2-c3c(C(c12)C)cccc3,1,0.0,1.0,1.0,8
-Oc1ccc2c(c1/N=N/c1ccc(cc1)S(=O)(=O)O)cccc2,0,0.7203607049645309,0.2796392950354691,1.0,23
-c1ccc2c(c1)[nH]cn2,1,0.14904065332813926,0.2795307752432893,0.42857142857142855,50
-CCCCCCCCCCCCO,0,0.9144893111638954,0.0855106888361045,1.0,7
-C/C=C\C=O,1,0.10851377952755907,0.39148622047244097,0.5,16
-ClCc1cc2cc3ccccc3c3c2c2c1cccc2cc3,1,0.03637192197841212,0.9636280780215879,1.0,25
-COCC(=O)Nc1c(C)cccc1C,0,0.31814624427747557,0.12629820016696883,0.4444444444444444,56
-ONc1cc2c([nH]1)cccc2,1,0.12672665763587335,0.28994000903079337,0.4166666666666667,128
-OC(=O)c1cccc2c1snn2,0,0.5333333333333333,0.0,0.5333333333333333,2
-ClC[C@@]12[C@H](Cl)[C@H]([C@H](C2(CCl)CCl)CC1(Cl)Cl)Cl,0,0.5833333333333333,0.41666666666666663,1.0,2
-O=Cc1c(Cl)cccc1Cl,0,0.480777372717419,0.1858892939492476,0.6666666666666666,59
-ICCc1ccc(cc1)OCc1ccccc1,0,0.37678811606604523,0.16866642938850018,0.5454545454545454,40
-[O-][N+](=O)c1cc(ccc1Cl)NS(=O)(=O)c1cccc2c1nccc2,0,0.7826086956521738,0.0,0.782608695652174,9
-CCC/C=C/C(=O)OC1C(C)(C)CC2C1(O)C=C(C=O)C13C2(C1)C(=O)OC3O,1,0.0,1.0,1.0,2
-CC(=O)Nc1nc2c(s1)CCC1C2=CCCN1CC=C,,,,0.34615384615384615,1
-[O-][N+](=O)c1ccccc1C(=O)N,1,0.12286547569720069,0.5199916671599423,0.6428571428571429,464
-N#CC(C(c1ccc(cc1)Cl)C(C)C)c1cccc(c1)Oc1ccccc1,0,0.3076926134852894,0.11538430959163365,0.4230769230769231,45
-OC(=O)CNCP(=O)(O)O,0,0.3,0.0,0.3,2
-[O-][N+](=O)c1ccc2-c3ccc(cc3CCc2c1)[N+](=O)[O-],1,0.0,0.8333333333333334,0.8333333333333334,13
-OC[C@H]1O[C@@H](OCc2ccc(cc2)NS(=O)(=O)N(C)C)C[C@@H]([C@@H]([C@@H]1O)O)O,0,0.44444444444444436,0.0,0.4444444444444444,4
-N#CCc1ccc(cc1)Cl,0,0.3954911201624654,0.16006443539309018,0.5555555555555556,82
-OC[C@H]1O[C@@H](ON(c2ccc(cc2)Oc2ccc(cc2)Cl)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O.O,1,0.293602843119179,0.6587781092617732,0.9523809523809523,34
-CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,1,0.21479576633328512,0.31461599837259724,0.5294117647058824,18
-Cc1nc2c(s1)cccc2,0,0.2991219736643208,0.1675446930023458,0.4666666666666667,12
-Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1,0,0.3452790281143452,0.20472097188565486,0.55,58
-[O-][N+](=O)c1ccc2c(c1)c1cc([N+](=O)[O-])c(c(c1[nH]2)[N+](=O)[O-])O,1,0.10926920382909174,0.6554366785238493,0.7647058823529411,6
-OC[C@@]12[C@H](C=C(C(=O)[C@@H]1O)C)O[C@@H]1[C@@]3([C@@]2(C)[C@H](O)[C@H]1O)OC3,0,1.0,0.0,1.0,4
-c1ccc(cc1)c1ccc(cc1)OCC1OC1,1,0.0,0.9090909090909091,0.9090909090909091,11
-CC/C=C/1\OC(=O)c2c1cccc2,0,0.37099967449392046,0.04566699217274622,0.4166666666666667,17
-Nc1c(/N=N/c2ccc(cc2)c2ccc(cc2)/N=N/c2cc(c3c(c2N)cccc3)S(=O)(=O)O)cc(c2c1cccc2)S(=O)(=O)O,1,0.4462132175590931,0.553786782440907,1.0,4
-CC(=C)[C@@H]1Oc2c(C1)c1c(c(c2)O)c(=O)c2c(n1C)cccc2,1,0.0,0.5517241379310345,0.5517241379310345,2
-[O-][N+](=O)c1cc(C)c(c(c1)[N+](=O)[O-])O,1,0.2863636363636363,0.296969696969697,0.5833333333333334,2
-CC(CC(=O)Nc1snc2c1cc(Cl)cc2)C,1,0.316554299521806,0.35011236714486066,0.6666666666666666,4
-O=Nc1ccccc1c1ccccc1,1,0.0,0.8888888888888888,0.8888888888888888,7
-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
-O=C1CN=C(c2c(N1)ccc(c2)[N+](=O)[O-])c1ccccc1,0,0.2744868035190616,0.2709677419354839,0.5454545454545454,2
-CN(C)C,0,0.25,0.0,0.25,2
-O[C@@H](COc1ccc(cc1C(=O)C)NC(=O)N)CNC(C)(C)C,0,0.8636363636363636,0.0,0.8636363636363636,9
-[O-][N+](=O)c1ccc2c(c1)c(C)ccc2,1,0.05291460999209565,0.73279967572219,0.7857142857142857,41
-O[C@H]1C=Cc2c([C@@H]1O)ccc1c2cc2cccc3c2c1C=C3,1,0.05833145759287007,0.6785106476702878,0.7368421052631579,27
-COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],1,0.0,0.5555555555555556,0.5555555555555556,2
-OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NO,1,0.26893460521779106,0.4128835766003907,0.6818181818181818,5
-Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)[C@@H]1C=CO[C@@H]1O2)CCC(O)(C)C,1,0.23467803967794265,0.7653219603220575,1.0,8
-Oc1ccc2-c3c4c(-c2c1)cccc4c(cc3)[N+](=O)[O-],1,0.021823047438355947,0.978176952561644,1.0,43
-[O-][N+](=O)c1cc(ccc1Cl)C(F)(F)F,0,0.6923076923076923,0.0,0.6923076923076923,2
-COc1ccc(cc1)C(=O)/C=C/c1ccccc1,0,1.0,0.0,1.0,9
-O=c1n(C[C@@H]2OC2)c(=O)n(c(=O)n1C[C@@H]1OC1)C[C@@H]1OC1,1,0.09050279329608939,0.2094972067039106,0.3,4
-Cc1ccc2c3c1CCc3c1c(-c3ccccc3[C@H]3[C@@H]1O3)c2,1,0.0,1.0,1.0,14
-ClC(=O)c1c(Cl)cccc1Cl,0,0.3950068742418116,0.30499312575818843,0.7,50
-CCC/C=C(\C=O)/CC,0,0.5267510212214805,0.4732489787785195,1.0,8
-COc1nncc2c1ccnc2,0,0.7142857142857143,0.0,0.7142857142857143,2
-C/C=C/C=O,1,0.10851377952755907,0.39148622047244097,0.5,16
-ClCC1=C(Cl)C(=O)OC1,1,0.0,0.5,0.5,11
-O=C1C=C2c3c(C1=O)cccc3-c1c2cc2ccccc2c1,1,0.15352279388834308,0.4254245745327096,0.5789473684210527,70
-O=C1C=C(N2CC2)C(=O)c2c1[nH]c(C)c1-c2nc2c1cccc2,1,0.0,1.0,1.0,8
-Cc1cccc2c1c1cc3ccccc3cc1cc2,1,0.1129940451148575,0.7870059548851426,0.9,46
-C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0,0.5352826619821249,0.13138400468454167,0.6666666666666666,14
-[O-][N+](=O)c1ccc2c3c1cccc3C=C2,1,0.0,0.6666666666666666,0.6666666666666666,16
-[O-][N+](=O)c1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,1,0.0,0.6428571428571429,0.6428571428571429,9
-OCC(CO)(CO)CO,1,0.16348195329087048,0.16985138004246284,0.3333333333333333,6
-Nc1c2CCCCc2nc2c1cccc2,1,0.13019766112201894,0.3281356722113144,0.4583333333333333,86
-c1ncc[nH]1,0,0.2857142857142857,0.0,0.2857142857142857,5
-Nc1ccc(c(c1)N)N=Nc1cccc(c1)N=Nc1ccc(cc1N)N,1,0.0,0.9090909090909091,0.9090909090909091,8
-CC(C(=O)NCc1ccccc1)Cl,1,0.09200233488742403,0.36953612665103747,0.46153846153846156,25
-ClCc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,1,0.0,0.8333333333333334,0.8333333333333334,24
-[O-][N+](=O)c1cccc2-c3c4c(-c12)cccc4ccc3,1,0.01915691349693165,0.9808430865030684,1.0,79
-Nc1cccc2c1nc1c(N)cccc1n2,1,0.0,1.0,1.0,4
-CC(c1cc(ccc1OP1OCC2(CO1)COP(OC2)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C,0,0.9131114478191493,0.08688855218085059,1.0,20
-c1ccc(cc1)c1ccc(cc1)OC[C@@H]1OC1,1,0.0,0.9090909090909091,0.9090909090909091,11
-Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,0,0.3039128552220779,0.07703952573030305,0.38095238095238093,12
-CCOc1ccc(cc1)NC(=O)N,0,0.29814347180941464,0.13042795676201388,0.42857142857142855,56
-OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0,0.36734288223971906,0.02396146558636794,0.391304347826087,14
-c1ccc2c(c1)c1ccc3c4c1c(c2)C1OC1c4ccc3,1,0.0,1.0,1.0,27
-c1ccc[nH]1,0,0.5666244290766433,0.18337557092335668,0.75,45
-CCCCCCCCCC=C,0,1.0,0.0,1.0,6
-CCN(c1ccc(cc1)N=Nc1cccnc1)CC,0,0.6875,0.0,0.6875,4
-C/C(=C/1\C(=O)[C@H]2N(C1=O)C([C@H]1[C@@H]2c2c[nH]c3c2c(C1)ccc3)(C)C)/O,1,0.0,1.0,1.0,4
-OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)O)C(=O)CCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O,0,0.6388888888888888,0.0,0.6388888888888888,2
-O=C/C=C/c1ccccc1,1,0.0,1.0,1.0,2
-O=C(Nc1ccccc1)CC(=O)C,0,0.6923076923076923,0.0,0.6923076923076923,2
-CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)O,1,0.16517305954065928,0.46640588782776177,0.631578947368421,11
-O=C1C=CC(=O)C=C1c1ccccc1,0,0.19386079861409292,0.13947253471924037,0.3333333333333333,9
-Nc1cccc2c1cc1ccccc1c2,1,0.07784621721303803,0.797153782786962,0.875,20
-Brc1cc(Br)c(c2c1C(=O)c1ccccc1C2=O)N,1,0.09995919375276391,0.36670747291390277,0.4666666666666667,71
-CCn1cc(C(=O)O)c(=O)c2c1nc(nc2)N1CCNCC1,1,0.14539249017391165,0.35460750982608835,0.5,13
-Clc1ccc(cc1)[S@](=O)C,0,0.7285382753680438,0.2714617246319563,1.0,61
-NC1CC(C)(C)N(C(C1)(C)C)O,0,0.3760346434248753,0.06840980101956914,0.4444444444444444,8
-NCCCl,1,0.08974358974358973,0.24358974358974353,0.3333333333333333,4
-O=C(c1cc(O)c(c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O)OC1OC(COC(=O)c2cc(O)c(c(c2)O)O)C(C(C1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O,,,,0.2,0
-ClCCN(CCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)CC,1,0.0,0.9615384615384615,0.9615384615384616,15
-O=Nc1n(C)cnc1c1ccccc1,1,0.052856494576928204,0.4471435054230718,0.5,18
-N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,0,0.5469114354462602,0.09594570741088268,0.6428571428571429,7
-OC(=O)/C=C/c1ccccc1[N+](=O)[O-],1,0.15169756802311582,0.5149690986435509,0.6666666666666666,4
-CC(=O)CCl,0,0.3205128205128205,0.1794871794871795,0.5,10
-COc1cc2c(cc1OC)nc1c(c2OC)cco1,1,0.10863837659061605,0.7663616234093841,0.875,8
-CC(=O)OC1Cc2c3c1ccc1c3c3c(c2)cccc3cc1,1,0.0,1.0,1.0,2
-O=NN(C(C(=O)O)C(=O)O)CC1(O)CCC(C(C1O)O)O,0,0.6666666666666666,0.0,0.6666666666666666,2
-BrCC(C(OP(=O)(OC(C(CBr)Br)C)OC(C(CBr)Br)C)C)Br,1,0.23101753550426982,0.7689824644957303,1.0,15
-COc1ccc(c(c1)O)C(=O)c1ccccc1,1,0.3256957653350941,0.5973811577418291,0.9230769230769231,222
-COc1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-],1,0.0,0.6785714285714286,0.6785714285714286,11
-Nc1ccc(cc1)N(c1ccc2c(c1)cccc2)c1ccc2c(c1)cccc2,1,0.04796211328449918,0.7298156644932786,0.7777777777777778,14
-Clc1cc(N)c(c(n1)C(=O)O)Cl,0,0.5714285714285714,0.0,0.5714285714285714,3
-COc1c2c(OC3C2C=CO3)cc2c1c(=O)c1c(o2)ccc(c1OC)Cl,0,0.5185185185185186,0.48148148148148157,1.0,3
-ClCCOCCCl,1,0.09590586718246291,0.23742746615087038,0.3333333333333333,6
-ON(C(=O)c1ccccc1)c1ccc2-c3c(Cc2c1)cccc3,1,0.10734061934295795,0.3274419893526942,0.43478260869565216,93
-C/C=C\1/CC(C)C(C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C,0,0.22921310704764333,0.2152313373968011,0.4444444444444444,7
-Nc1ccc(cc1)Oc1ccc(cc1)N,1,0.0,1.0,1.0,5
-OC(=O)CNC(=O)c1ccc(cc1)[N+](=O)[O-],1,0.07959242025003317,0.3909958150440845,0.47058823529411764,396
-O=C(C1CSC(C(=O)N1)C)NC(C(=O)N1CCCC1C(=O)N)Cc1c[nH]cn1,0,1.0,0.0,1.0,2
-CNC(=O)O/N=C/C(SC)(C)C,0,0.9092537313432837,0.09074626865671642,1.0,6
-CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,,,,1.0,1
-[O-][N+](=O)c1cc2[nH]c3c(c2c2c1cccc2)c1ccccc1c(c3)[N+](=O)[O-],1,0.0,0.7058823529411765,0.7058823529411765,18
-OC[C@H](CNC(=O)c1c(I)c(N(C(=O)C)C[C@H](CN(c2c(I)c(C(=O)NC[C@@H](CO)O)c(c(c2I)C(=O)NC[C@@H](CO)O)I)C(=O)C)O)c(c(c1I)C(=O)NC[C@@H](CO)O)I)O,0,1.0,0.0,1.0,2
-Fc1ccc(c2c1ccc1c2nccc1)F,1,0.0,0.7692307692307693,0.7692307692307693,4
-CNC(=O)ONC(=O)C,1,0.098130039457883,0.301869960542117,0.4,7
-OS(=O)(=O)c1ccc(cc1)NN=Nc1ccc(cc1)S(=O)(=O)O,1,0.0,0.5384615384615384,0.5384615384615384,2
-OC(C(Cl)(Cl)Cl)O,,,,0.2,0
-CC(=O)OCC=C,0,0.31685436072532214,0.13769109382013237,0.45454545454545453,32
-[O-][N+](=O)c1cnc(s1)NC(=O)NCCCl,1,0.0,0.7058823529411766,0.7058823529411765,8
-OCCc1c(nc(n2c1ncn2)N)c1ccccc1,0,0.7,0.0,0.7,3
-CC(NC(=O)NS(=O)(=O)c1cnccc1Nc1cccc(c1)C)C,0,0.19861048588591906,0.07725158307959819,0.27586206896551724,10
-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,0,0.4048230562156678,0.2751769437843323,0.68,13
-CC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CC=C3C(C1CC2)(C)CCC(C3)O)C,0,1.0,0.0,1.0,7
-CCCCN(CCC(=O)O)N=O,1,0.0,0.6923076923076923,0.6923076923076923,6
-CN1CCN(CC1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)n(c1=O)O,1,0.0,0.7407407407407407,0.7407407407407407,5
-ClCC(CCl)O,1,0.10281280310378273,0.39718719689621723,0.5,7
-Fc1ccc2-c3c(-c4c2c1ccc4)c1ccccc1cc3,1,0.08518170252779468,0.9148182974722054,1.0,13
-OC[C@@H]1N[C@@H](Cc2c1[nH]c1c2cccc1)C(=O)O,0,1.0,0.0,1.0,8
-Nc1cc(cc(c1O)Cl)[N+](=O)[O-].Cl,1,0.0,0.9230769230769231,0.9230769230769231,2
-CCCCCCCCCCCCCCCCCC(=O)O,0,1.0,0.0,1.0,12
-[O-][N+](=O)c1cccc(c1)/C=N/c1snc2c1cccc2,1,0.1925672569463599,0.7518771874980845,0.9444444444444444,5
-COc1ccc2c(c1)[nH]c1c2CC[N@@]2[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,0,1.0,0.0,1.0,3
-Cn1c(N)nc2c1cc(cn2)c1ccccc1,1,0.12129860863360685,0.5453680580330599,0.6666666666666666,5
-CN(N=Nc1ccc(cc1)Cl)C,1,0.0,1.0,1.0,2
-CCCCC=O,0,0.8571428571428571,0.0,0.8571428571428571,3
-CN(c1ccc(cc1)N)C,1,0.30769230769230765,0.3589743589743589,0.6666666666666666,2
-Cc1ccnc2c1cccc2,0,0.4556267154620311,0.2943732845379689,0.75,3
-[O-][N+](=O)c1cccc(c1C)C,1,0.30187866948655445,0.4253940577861729,0.7272727272727273,17
-C[C@H]1CCC[C@@]2([C@]1(O)CCCC2)C,0,0.8619629958212847,0.13803700417871537,1.0,26
-N[C@H](C(=O)O)CS/C(=C(/C(Cl)(Cl)Cl)\Cl)/Cl,1,0.2883418736711114,0.7116581263288886,1.0,23
-Nc1nc(N)c2c(n1)nc(c(n2)c1ccccc1)N,1,0.20639378591253313,0.2641944493815845,0.47058823529411764,16
-N#Cc1cccc(c1)C,0,0.7777777777777778,0.0,0.7777777777777778,3
-[O-][N+](=O)c1cc2[nH]c3c(c2cc1N)cccc3,1,0.0,1.0,1.0,11
-ClCC=C,1,0.0,0.4,0.4,4
-[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1,1,0.023164592695320868,0.8101687406380125,0.8333333333333334,66
-c1ccc2c(c1)cc(cc2)Nc1ccc(cc1)Nc1ccc2c(c1)cccc2,0,0.512600387704237,0.4873996122957629,1.0,9
-O=C(C1OC1c1ccc(cc1)Oc1ccccc1)c1ccccc1,0,0.445445798588839,0.32378497064193024,0.7692307692307693,14
-ClCCNCCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl.Cl.Cl.O,1,0.0,0.9259259259259259,0.9259259259259259,9
-OCCN(c1nc(nc2c1cccc2)c1ccc(s1)[N+](=O)[O-])CCO,1,0.3409090909090909,0.4090909090909091,0.75,2
-Oc1ccc2c(c1)CCC1C2CC[C@]2([C@]31CC[C@@]2([C@@H](C3)O)O)C,0,0.5384615384615384,0.0,0.5384615384615384,2
-n1ccc(cc1)c1ccncc1,0,0.288398297486485,0.211601702513515,0.5,38
-N/N=C/1\N=NC=C2[C@@H]1C=CC=C2,1,0.0,1.0,1.0,2
-ONc1ccc(cc1)c1ccccc1,1,0.20160658307210033,0.6733934169278997,0.875,5
-OCC12SSC3(N(C1=O)C1C(O)C=CC=C1C3)C(=O)N2C,,,,1.0,1
-O=C1NC(=O)c2c1cc(cc2)[N+](=O)[O-],1,0.0,0.6,0.6,2
-Cl[C@H]1O[C@H]1CBr,1,0.0,1.0,1.0,4
-CCCCCCN(C(=O)N)N=O,1,0.0,0.9090909090909091,0.9090909090909091,2
-O=CC1=C2CC(CC2(O)C(C2(C1(C=O)C2)C)O)(C)C,1,0.0,0.6818181818181818,0.6818181818181818,2
-O=S1(=O)CCCCO1,1,0.0,0.625,0.625,6
-COc1ccc(cc1)CNC(=O)[C@H](Br)C,1,0.0,1.0,1.0,8
-Cc1ccc2c3c1CCc3c1c(-c3ccccc3[C@H]3[C@@H]1N3)c2,1,0.0,1.0,1.0,11
-Oc1nsc2c1cccc2,1,0.07513072996617869,0.3915359367004879,0.4666666666666667,18
-OCC#CCO,,,,0.4,1
-COc1nc(nc(c1)O)Oc1cccc(c1C(=O)[O-])O.[Na+],0,0.8888888888888888,0.0,0.8888888888888888,3
-CC(=O)NNc1ccccc1,1,0.181220165647671,0.40211316768566235,0.5833333333333334,11
-C=C1CC[C@H]2C[C@@H]1C2(C)C,0,1.0,0.0,1.0,7
-CCc1ccc2c(c1[N+](=O)[O-])C(=O)c1c(C2=O)cccc1,1,0.0,0.6875,0.6875,2
-C[C@@H](c1ccccc1)N(C)C,0,0.7857419470204237,0.21425805297957634,1.0,13
-c1ccc(nc1)c1cccnc1,1,0.2443283178664745,0.39203531849716194,0.6363636363636364,5
-O=c1n(Cl)c(=O)[nH]c(=O)n1Cl,0,0.6666666666666666,0.0,0.6666666666666666,3
-O[C@@H]1c2ccccc2-c2c([C@H]1O)c1ccccc1cc2,1,0.21785927365807659,0.6003225445237417,0.8181818181818182,11
-CC(NC(C)C)C,0,0.2857142857142857,0.0,0.2857142857142857,3
-OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+].[Na+],0,1.0,0.0,1.0,4
-BrC(=C)C(=O)C,1,0.05405405405405406,0.23166023166023167,0.2857142857142857,5
-CC(=O)/C=C/c1ccco1,0,0.28949008271884646,0.1720483788196151,0.46153846153846156,12
-CC1(O)C=Cc2c3C1(O)CCc3c1c(c2)c2ccccc2cc1,1,0.04893127016146632,0.25541655592549023,0.30434782608695654,105
-ONc1ccc(c(c1)C)C,1,0.0,0.7,0.7,3
-ClCCN(c1ccc(c2c1oc(c2)[N+](=O)[O-])OC)CCCl,1,0.08285317944283548,0.4823642118615123,0.5652173913043478,17
-BrCc1ccccc1CBr,0,0.3474498365686603,0.3192168300980064,0.6666666666666666,64
-Clc1cc(Sc2cc(Cl)cc(c2O)Cl)c(c(c1)Cl)O,0,0.42318300691135174,0.07681699308864828,0.5,45
-Cc1ccccc1Cl,0,0.3156796096588823,0.18432039034111775,0.5,185
-CC(=C)C(=O)OC(C)(C)C,0,0.41852233731136035,0.0814776626886397,0.5,28
-ONc1ccc(cc1)Oc1ccccc1,1,0.19951071321689137,0.42548928678310866,0.625,55
-O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C,0,0.7007235890014472,0.19927641099855284,0.9,10
-OC(=O)c1ccc(c(c1C)C1=NOCC1)S(=O)(=O)C,0,0.3825977498649577,0.13592076865356084,0.5185185185185185,9
-CC[C@H](N)C,0,0.37500000000000006,0.0,0.375,13
-OCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,1,0.0,0.76,0.76,7
-COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],1,0.16079923173700392,0.6084315374937653,0.7692307692307693,9
-CCCCCCCCCCCCCC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)O,1,0.20382673192636705,0.356173268073633,0.56,81
-CN,,,,0.0,0
-O=C(c1ccccc1)Nc1ccc2-c3c(Cc2c1)cccc3,1,0.14365643429100805,0.35634356570899195,0.5,134
-CCCCC,0,1.0,0.0,1.0,4
-[Na]OS(=O)(=O)CC(=O)Nc1c(C)cccc1C,0,0.33413060964593994,0.16586939035406006,0.5,29
-[O-][N+](=Nc1ccccc1)c1ccccc1,0,0.5536185948230322,0.4463814051769679,1.0,8
-CC12OC1C1CCCCC1c1c2cccc1,0,0.47058823529411764,0.0,0.47058823529411764,5
-CC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)C,1,0.0,0.625,0.625,10
-CC(=O)Nc1cccc(c1C)N=[N+](c1cccc(c1C)NC(=O)C)[O-],1,0.250648372561576,0.2756674169121082,0.5263157894736842,80
-CCCCOC(=O)CCCCCCCCC(=O)OCCCC,0,0.9346393670487624,0.06536063295123772,1.0,14
-BrC[C@H](CO[P@@](=O)(OC[C@@H](CBr)Br)O)Br,1,0.0,1.0,1.0,2
-CC([N+](=O)[O-])(Cl)Cl,1,0.0946969696969697,0.1553030303030303,0.25,8
-CCC(=O)Nc1snc2c1cccc2,0,0.5721501809408925,0.11534981905910736,0.6875,6
-O=C(C1OC1)Nc1ccccc1,1,0.44312748176399475,0.5568725182360051,1.0,92
-c1ccc2c(c1)Cc1c(C2)c2ccccc2c2c1cccc2,0,0.45579450418160095,0.3219832735961768,0.7777777777777778,3
-OS(=O)(=O)O.NNc1nnc(c2c1cccc2)NN,1,0.0,0.7,0.7,2
-CC1NCCN(C1)c1cc2c(c(c1F)C)c(=O)c(cn2C1CC1)C(=O)O,0,0.6363636363636364,0.36363636363636365,1.0,2
-Nc1ccc2c(c1)C(=O)c1c(C2=O)cccc1,1,0.0,0.8888888888888888,0.8888888888888888,7
-O=CC1=CCC(CC1)C(=C)C,0,0.9306981519507187,0.06930184804928131,1.0,7
-Clc1cccc2c1c1ccccc1o2,1,0.3247863247863248,0.3418803418803419,0.6666666666666666,4
-[O-][N+](=O)c1ccc2c3c1ccc1c3c([C@H]3[C@@H]2O3)ccc1,1,0.0,0.75,0.75,33
-COP(=S)(Oc1ccc(c(c1)C)N)OC,1,0.1718499975985621,0.4752088259308496,0.6470588235294118,49
-NC(=O)C(c1cccc2c1OC(O2)(F)F)O,0,0.3909160666708564,0.043866542024795736,0.43478260869565216,7
-C=CCc1ccc(c(c1)OC)O,0,0.6706551620028285,0.16267817133050483,0.8333333333333334,6
-[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1,0.0,0.7272727272727273,0.7272727272727273,4
-OC1C(O)C2OC2c2c1ccc1c2c2ccccc2cc1,1,0.1501269048440215,0.8498730951559785,1.0,43
-CCOS(=O)(=O)c1ccc(cc1)C,1,0.1335149863760218,0.5028486499876145,0.6363636363636364,5
-CC(OC(=O)NC(C(=O)NC(c1ccc(cc1)C)C)C(C)C)C,0,0.56,0.0,0.56,2
-Cl[C@@H](C(F)(F)F)Br,,,,0.14285714285714285,0
-COc1c(c(C)cc2c1c(O)ccc2O)c1cc(O)c2c(c1O)cc(cc2OC)C,1,0.28531312046745344,0.32338253170645964,0.6086956521739131,35
-CCCCN(CC(OCc1ccccc1)CO)N=O,1,0.024111972552456843,0.42588802744754317,0.45,49
-COC(=O)[C@H](N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0,1.0,0.0,1.0,4
-c1ccc2c(c1)c1ccc3c(c1cc2)ccc1c3cccc1,1,0.1298811544991511,0.8701188455008488,1.0,26
-CCSC(=O)N1CCCCCC1,0,0.6363636363636364,0.0,0.6363636363636364,2
-O=NN(C(=O)c1c(NC)ncn1C)C,1,0.10495163213922876,0.47399573628182384,0.5789473684210527,4
-NNc1nnc(c2c1c1ccccc1[nH]2)n1nc(cc1C)C.Cl,1,0.1552619440296145,0.7971190083513379,0.9523809523809523,58
-O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0,0.5454545454545454,0.0,0.5454545454545454,7
-O=C(C(=O)O)C(=O)O,,,,0.16666666666666666,0
-CCN(c1ccc2c(c1)oc(=O)c(c2)c1nc2c(n1C)cccc2)CC,1,0.16138272574687154,0.20898764462349884,0.37037037037037035,32
-NCC(=O)NCc1nc(nn1c1ccc(cc1C(=O)c1ccccc1Cl)Cl)C(=O)N(C)C,0,0.8218649517684887,0.11146838156484458,0.9333333333333333,4
-[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c(cc2)ccc1O,1,0.026217365988763983,0.8487826340112361,0.875,40
-OCC(C(C(C(C1SCC(N1N=O)C(=O)O)O)O)O)O,0,0.2777777777777778,0.2777777777777778,0.5555555555555556,2
-OS(=O)(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,1,0.0,0.9230769230769231,0.9230769230769231,8
-O=C1CC[C@H](N1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1nc[nH]c1,0,1.0,0.0,1.0,2
-OCCc1cn(c2c1cccc2)N=O,1,0.0,0.5555555555555556,0.5555555555555556,3
-[O-][N+](=O)c1cc([N+](=O)[O-])c2c(c1O)cc(cc2)S(=O)(=O)O,1,0.1264171143935846,0.29463551718536274,0.42105263157894735,212
-CC(=O)OC[C@@H](CO)O,0,0.31111295727240346,0.1555537093942632,0.4666666666666667,30
-O=C/C=C/c1ccc(cc1)N(C)C,1,0.1437524503358419,0.40170209511870353,0.5454545454545454,67
-Nc1cnc2c(c1)cccc2,1,0.3050847457627119,0.3872229465449804,0.6923076923076923,2
-O=C(c1ccccc1)/C=C/c1ccc(cc1)c1ccccc1,0,0.7977627058927156,0.20223729410728442,1.0,13
-O=c1[nH]c(=O)n(cc1F)C1CCCO1,0,0.8217289000922815,0.1782710999077185,1.0,23
-OCc1c(CO)cnc(c1O)C.Cl,,,,0.9090909090909091,1
-CCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)[N+](=O)[O-])CC,1,0.0,0.8,0.8,7
-CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,1,0.11045530979978253,0.1812113568668841,0.2916666666666667,20
-ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0,0.32213097650958256,0.13241447803587197,0.45454545454545453,77
-CCN(C(=O)c1cccc(c1)C)CC,0,0.22752770226078728,0.17247229773921274,0.4,100
-Ic1cc2cccnc2c(c1)C(=O)O,0,0.6,0.0,0.6,3
-c1ccc2c(c1)ccc1c2cc2cccc3c2c1[C@@H]1O[C@H]31,1,0.0,1.0,1.0,26
-Cc1cn2c(s1)nc(c2[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],1,0.0,0.65,0.65,2
-Nc1ccc(cc1F)c1ccc(c(c1)F)N,1,0.07401684816717807,0.48153870738837745,0.5555555555555556,97
-COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)CCO3,1,0.27675123151109643,0.7232487684889036,1.0,7
-CC(=O)OCc1ccc(cc1)/N=N/c1ccc(cc1)COC(=O)C,1,0.15431641348647646,0.8456835865135235,1.0,6
-N1C(=O)/C(=N#N)/C=NC1=O,,,,0.5384615384615384,1
-CC(CC(=O)C)C,0,0.2950115878584994,0.07998841214150063,0.375,12
-O[C@@H]1C[C@@]23[C@](C1)(O3)C=CC=C2,1,0.14814814814814814,0.2962962962962963,0.4444444444444444,2
-[O-][N+](=Nc1cc(cc(c1C)[N+](=O)[O-])[N+](=O)[O-])c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0,0.455343942951561,0.3224338348262168,0.7777777777777778,6
-OC(=O)C[N+](C)(C)C,,,,0.14285714285714285,0
-Clc1ccc(c(c1)Cl)COC(=O)c1cccc2c1nccc2,0,0.8095238095238095,0.0,0.8095238095238095,2
-Cc1ccc2c(c1)c(C)c1c(c2)cccc1,1,0.14408540961537644,0.6559145903846235,0.8,45
-OC(=O)c1cc(O)c2c(n1)c(O)ccc2,1,0.2395032645101662,0.42716340215650034,0.6666666666666666,69
-[O-][N+](=O)c1cccc2c1c(ccc2)[N+](=O)[O-],1,0.023263030950594538,0.7949187872312236,0.8181818181818182,70
-O[C@@H](COc1cccc2c1cccc2)CNC(C)C,0,0.631578947368421,0.0,0.631578947368421,5
-CN(CCNC(=O)c1cccc2c1Nc1ccccc1O2)C,1,0.0820581844735631,0.46794181552643693,0.55,20
-OCC(=O)C1(O)CCC2C1(C)CC(=O)C1C2CCC2=CC(=O)C=CC12C,0,0.59375,0.0,0.59375,6
-ClC(=C[C@H]1[C@@H](C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,1,0.27522935779816515,0.4390563564875492,0.7142857142857143,5
-Cc1cccc(c1N)C,1,0.0,0.6666666666666666,1.0,2
-ON1CN(Cl)CN(C1)Cl.[K+],,,,0.8571428571428571,1
-OC[C@H]1O[C@H](C(=O)[C@@H]1O)n1cnc2=C(NCN=c12)N,,,,0.16,0
-CC(=O)Nc1ccccc1C,0,0.49104423648095613,0.12434037890365929,0.6153846153846154,5
-O=C(Nc1ccccc1C)CC(=O)C,0,0.3867654885012191,0.27990117816544763,0.6666666666666666,62
-CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)COC(=O)c1ccco1)CC,1,0.0,0.6129032258064516,0.6129032258064516,3
-C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@@]1(C)C(=O)C=C[C@H]1[C@@H](C2)C,0,0.6086956521739131,0.0,0.6086956521739131,2
-O=C1NCC(=O)N1,0,0.22152984421494834,0.11180348911838496,0.3333333333333333,9
-CN1C[C@@H](c2ccccc2)c2c(C1)c(N)ccc2,1,0.3166182067327651,0.49588179326723486,0.8125,35
-N1[C@@H]2[C@H]1c1cccc3c1-c1c2cccc1[C@H]1[C@@H]3N1,1,0.0,1.0,1.0,8
-OS(=O)(=O)O.Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,1,0.0,0.75,0.75,5
-O=NN(C(C(=O)O)C)CC1(O)CCC(C(C1O)O)O,0,0.6666666666666666,0.0,0.6666666666666666,2
-CCCO/C=C/C=C/C=C/C=C/C=C/CC,1,0.0,0.6428571428571429,0.6428571428571429,4
-c1ccc(cc1)c1ccccc1,1,0.19421487603305787,0.8057851239669421,1.0,18
-CCN(c1ccc(cc1)N)CC,0,0.425,0.19999999999999998,0.625,3
-CCCC[C@H](COC(=O)CCCCC(=O)O)CC,0,0.7857142857142857,0.0,0.7857142857142857,6
-CCCC1(O)CCC2C1(C)CCC1C2CCC2C1(C)C(C)CC(=O)C2,0,0.27979759431683615,0.0416309771117353,0.32142857142857145,33
-Cc1ccccc1N.Cl,1,0.07884144018681007,0.7961585598131901,0.875,10
-ONc1cc(C)cc(c1)C,1,0.0,0.6,0.6,2
-CCc1cc(N)cc(c1Cc1c(C)cc(cc1CC)N)C,1,0.13534513293387326,0.2813215337327934,0.4166666666666667,27
-OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c(=O)[nH]c1=O)C(F)(F)F,0,0.6152458896334543,0.13475411036654583,0.75,18
-O=C1Cc2cc3ccc(cc3cc2C(C1O)O)[N+](=O)[O-],1,0.10163645953764015,0.8983635404623599,1.0,324
-[O-][N+](=O)c1c(O)cc2-c3c(-c4c2c1ccc4)cccc3,1,0.0,0.6428571428571429,0.6428571428571429,12
-CCN=[N+](CC)[O-],0,1.0,0.0,1.0,3
-ClCCN(c1ccc(c2c1cc(o2)[N+](=O)[O-])OC)CCCl,1,0.09196504953501422,0.5443985868286222,0.6363636363636364,17
-O=C1C(=CC(=O)c2c1cccc2)Nc1ccccc1,1,0.21334204774516663,0.21522938082626186,0.42857142857142855,37
-[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c([n+]1[O-])cccc2,1,0.031663562395843545,0.9683364376041566,1.0,30
-NCCNCCN,1,0.27184466019417475,0.7281553398058251,1.0,6
-COc1ccc2c3c1O[C@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C,0,0.7916666666666666,0.0,0.7916666666666666,2
-Oc1ccc2c(c1N)cccc2.Cl,1,0.25394758180059684,0.6460524181994032,0.9,303
-ONc1cc(cc(c1C)[N+](=O)[O-])[N+](=O)[O-],1,0.23131672597864766,0.4829689883070666,0.7142857142857143,3
-Clc1ccc(c(c1)Cl)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,0,0.7647058823529411,0.0,0.7647058823529411,4
-Cc1cc(C)cc(c1)N,0,0.7142857142857143,0.0,0.7142857142857143,2
-CCOP(=O)(Oc1ccc(cc1)[N+](=O)[O-])OCC,1,0.10632680409024399,0.42308496061563833,0.5294117647058824,391
-O=C(c1ccccc1)Nc1ccc2c(c1)cc(c(c2O)/N=N/c1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O,0,0.26166380372591314,0.25446522853215137,0.5161290322580645,100
-CC(=C)C(=O)OCC(C)(C)C,0,0.6482010842779694,0.15179891572203058,0.8,5
-O=C1NCCN1/N=C/c1ccc(o1)[N+](=O)[O-],1,0.0,0.7368421052631579,0.7368421052631579,2
-OCc1cc(ccc1O)C(CN(C(C)(C)C)Cc1ccccc1)O,0,0.3484187220966873,0.1315812779033127,0.48,26
-C[n+]1c2ccccc2cc2c1cccc2,1,0.0,0.8888888888888888,0.8888888888888888,10
-NC(=O)c1ccc(cc1)[N+](=O)[O-],1,0.14141365495633906,0.6919196783769942,0.8333333333333334,518
-[O-][N+](=O)c1ccc(c2c1cccc2)C,1,0.0,1.0,1.0,26
-N#CCCC#N,0,0.3571865443425077,0.04281345565749235,0.4,7
-CCCCCOC(=O)C=C,0,1.0,0.0,1.0,8
-O=C(NC(C(=O)NCC(=O)O)CSC(=O)NC(C)(C)C)CCC(C(=O)O)N,1,0.0,0.72,0.72,8
-c1ccc(cc1)c1ccc(cc1)c1ccccc1,1,0.19421487603305787,0.8057851239669421,1.0,18
-ONc1ccc(cc1C)C,1,0.0,0.7,0.7,3
-C1CCCC1,0,0.2948717948717949,0.038461538461538464,0.3333333333333333,16
-OC(=O)O.[K+].[K+],0,0.6666666666666666,0.0,0.6666666666666666,5
-Cc1c2C3OC3c3c(-c2cc2c1cccc2)cccc3,1,0.07366967045977767,0.9263303295402223,1.0,23
-c1ccc2c(c1)ccc1c2cc2c(c1)ccc1c2cccc1,1,0.07900794534788744,0.9209920546521125,1.0,56
-OC(c1ccccc1)CN=N#N,1,0.16908483831546092,0.2155305462999237,0.38461538461538464,32
-ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)c1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl,0,0.9,0.0,0.9,4
-CN(c1ccncc1)C,1,0.1577982794691954,0.27077314910223316,0.42857142857142855,29
-OCCI,,,,0.25,1
-OC(=O)C(=O)O,0,0.25,0.0,0.25,2
-OCc1ccc(cc1)C,0,0.3157728001093835,0.2556557713191879,0.5714285714285714,167
-ON1c2ccccc2/C(=N\c2ccccc2)/C1(C)c1ccccc1,0,0.5263157894736842,0.0,0.5263157894736842,3
-c1ccc2c(c1)ccc1c2ccc2c1ccnc2,1,0.1642472003318125,0.7357527996681875,0.9,6
-[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Nc1ccccn1,1,0.11204124263688944,0.3879587573631106,0.5,379
-COC(=O)c1ccc(cc1)N=Nc1ccc(cc1)N(OC(=O)C)C,0,0.4496095036410932,0.16150160747001788,0.6111111111111112,14
-Nc1ccccc1N,0,0.30731707317073176,0.2926829268292683,0.6,2
-Clc1ccc(cc1)Cl,0,0.75,0.0,0.75,3
-CCCCOC(=O)c1cccc2c1nccc2,0,0.6666666666666666,0.0,0.6666666666666666,3
-Nc1c(C)cccc1N,1,0.0,0.6666666666666666,0.6666666666666666,3
-O=NN1CCCCC1,1,0.0,1.0,1.0,9
-OC1c2ccccc2-c2c(C1O)c1ccccc1cc2,1,0.21785927365807659,0.6003225445237417,0.8181818181818182,11
-CC#N,,,,0.2,0
-CC(CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C)C,0,0.7272727272727273,0.0,0.7272727272727273,3
-Nc1nc2-c3cccnc3CCc2s1,1,0.2997275204359673,0.3113835906751438,0.6111111111111112,2
-C/C=C/1\CC(C)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3,0,0.5604965910247278,0.4395034089752722,1.0,4
-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,0,1.0,0.0,1.0,8
-Cc1c2[C@H]3N[C@H]3c3c(-c2cc2c1cccc2)cccc3,1,0.07360189262009595,0.6406838216656183,0.7142857142857143,17
-[O-]/[N+](=N\c1ccc2-c3c(Cc2c1)cccc3)/c1ccc2-c3c(Cc2c1)cccc3,0,0.6521739130434783,0.3478260869565218,1.0,2
-CC(=O)N(c1ccc2c3c1ccc1c3c(cc2)ccc1)O,1,0.15487632136544022,0.5374313709422521,0.6923076923076923,4
-CNC(=O)NC,0,0.27364598586249295,0.15492544270893566,0.42857142857142855,13
-CCOP(=O)(Oc1noc(c1)c1ccccc1)OCC,0,0.18382374951357497,0.08890352321369772,0.2727272727272727,3
-COc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],1,0.0,0.8947368421052633,0.8947368421052632,21
-NC(=O)CI,1,0.13405551794177387,0.15165876777251186,0.2857142857142857,7
-OC[C@H]1O[C@H](C[C@H]1O)n1cc(O)c(nc1=O)N,0,1.0,0.0,1.0,5
-OCCN(c1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-])CCO,1,0.0,0.7777777777777778,0.7777777777777778,8
-Nc1cc(C(C)C)c(c(c1)[N+](=O)[O-])N,1,0.15440703409822004,0.5598786801874942,0.7142857142857143,4
-CCCCCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F,0,1.0,0.0,1.0,2
-[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,1,0.025351850292062265,0.9746481497079377,1.0,87
-OC(=O)Cc1c[nH]c2c1cccc2,0,0.6,0.0,0.6,2
-Oc1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)cc2,1,0.11131270010672359,0.8886872998932763,1.0,32
-[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(n1)cccc2,1,0.02246468726403545,0.9775353127359645,1.0,44
-O=CC(=O)O,1,0.0,0.2222222222222222,0.2222222222222222,2
-CCCCCCCC/C=C/CCCCCCCC(=O)O,0,0.8181818181818182,0.0,0.8181818181818182,13
-Nc1ccc(cc1)/C=C/c1ccc(cc1)Cl,1,0.08075524947466908,0.7374265687071491,0.8181818181818182,9
-CCOC(=O)C(=NNc1ccc(cc1Cl)c1ccc(c(c1)Cl)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC,0,0.6875,0.0,0.6875,2
-OC(=O)C(=O)Nc1cccc(c1)c1nnn[nH]1,0,0.8535773710482529,0.14642262895174707,1.0,3
-[O-][N+](=O)c1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,1,0.04050634407886914,0.7928269892544643,0.8333333333333334,47
-COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1cccc2)C,1,0.0,0.8181818181818181,0.8181818181818182,9
-CCc1ccnc2c1cccc2,1,0.21722782343594657,0.3542007479926248,0.5714285714285714,204
-CN(CCCN1c2ccccc2Sc2c1cc(Cl)cc2)C,0,0.3031183882649108,0.1254530403065178,0.42857142857142855,32
-C1CCC2(CC1)CO2,0,0.4303421787709497,0.1946578212290503,0.625,13
-Nc1ccc(cc1)Cc1ccc(c(c1)Cc1ccc(cc1)N)N,1,0.0,0.6666666666666666,0.6666666666666666,3
-ClNc1ccc2-c3c(Cc2c1)cccc3,1,0.19812878370941114,0.4172558316752043,0.6153846153846154,3
-Nc1nc2c(s1)cccc2,0,0.5384615384615384,0.0,0.5384615384615384,2
-SCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O,0,1.0,0.0,1.0,4
-c1cc(cc(c1)c1ccccc1)c1ccccc1,1,0.13273555784212848,0.8672644421578716,1.0,23
-O=CNc1ccc2-c3c(Cc2c1)cccc3,1,0.11696161433241573,0.4455383856675844,0.5625,165
-CCN(CC#CC(OC(=O)C(c1ccccc1)(C1CCCCC1)O)(C)C)CC,0,0.9047619047619048,0.0,0.9047619047619048,4
-COP(=O)(SC)SC,,,,0.4,1
-Cc1ccc(c(c1)C)N,1,0.0,0.7000000000000001,0.7,5
-[O-][N+](=O)c1ccc2c(c1)cccc2C,1,0.05291460999209565,0.73279967572219,0.7857142857142857,41
-Nc1cc(N)c(c(c1)[N+](=O)[O-])c1ccccc1,1,0.0,0.6923076923076923,0.6923076923076923,9
-OOC1C=C2CC(O)CCC2(C2C1C1CCC(C1(C)CC2)C(CCCC(C)C)C)C,0,0.6812224206766126,0.3187775793233873,1.0,5
-C=Cc1cccnc1,0,0.35218427422659426,0.1023611803188602,0.45454545454545453,22
-NC1CC(OC(C1O)C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C,1,0.07405899061187925,0.9259410093881209,1.0,21
-CC(=O)Nc1ccc2-c3c(Cc2c1OC(=O)C)cccc3,0,0.3920394939833385,0.3222462203023758,0.7142857142857143,6
-OC1=C(O)C(=O)C1=O,0,0.5,0.0,0.5,3
-Clc1ccc2c(c1)N(C(=O)CC(=O)N2C)c1ccccc1,0,0.28115657998826504,0.03884342001173496,0.32,22
-CCC(=O)NCc1ccccc1,1,0.12304405017464451,0.3769559498253556,0.5,32
-OCCN(C(=O)N)N=O,1,0.027203813745905452,0.5182507317086399,0.5454545454545454,23
-[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2cccc3ccc1[N+](=O)[O-],1,0.025219395204652505,0.9747806047953476,1.0,87
-CC(=O)Nc1snc2c1cccc2,0,0.434021263289556,0.23264540337711065,0.6666666666666666,6
-O(C[C@@H]1OC1)CCOC[C@@H]1OC1,1,0.0,1.0,1.0,4
-CO/C(=C\C(=O)O)/C(=O)C(=C)C,0,0.35714285714285715,0.0,1.0,6
-OC1=NS(=O)(=O)c2c1cccc2.[Na+],,,,0.21428571428571427,1
-O=C(c1ccccc1)OOC(C)(C)C,0,0.39816901552951156,0.10183098447048845,0.5,18
-CCCCCCCCCCCCCCCCCCCC,0,1.0,0.0,1.0,4
-OC(COc1cccc2c1cccc2)CNC(=O)C,1,0.15041891315366918,0.29402553129077524,0.4444444444444444,60
-O/N=C/C(=O)Nc1ccccc1,0,0.27024967570038916,0.02386797135843437,0.29411764705882354,11
-Cc1cc(cc(c1)C)[N+](=O)[O-],1,0.23017408123791103,0.4061895551257253,0.6363636363636364,6
-CN(CCNC(=O)c1ccc2c(c1)c(N)c1c(n2)cccc1)C,1,0.20187554536190996,0.6928612967433533,0.8947368421052632,6
-OC(=O)CCC(=O)Nc1ccc(c(c1Cl)Cl)Cl,0,0.6875,0.0,0.6875,3
-S1CCSCC1,,,,1.0,1
-C=CC(=O)N1CCN(CC1)c1ccccc1,0,0.18455577719809727,0.14877755613523605,0.3333333333333333,11
-ClC([N+](=O)[O-])Cl,1,0.110438190238689,0.17527609547559672,0.2857142857142857,13
-CC1(C)[C@@H]2C[C@H]3[C@]([C@H]1C2)(C)O3,0,1.0,0.0,1.0,3
-Clc1ccc(c(c1)Cl)Cn1c(/C=N/OCc2ccccc2[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-],0,0.4768211920529801,0.2731788079470199,0.75,3
-Nc1ncnc2c1ncn2C,1,0.0,0.5833333333333334,0.5833333333333334,5
-CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCCC2)C)C,0,0.8893830980467994,0.11061690195320052,1.0,7
-O=C1NS(=O)(=O)Cc2c1cccc2,0,0.2974673011937827,0.03586603213955062,0.3333333333333333,11
-COc1cc(ccc1NC(=O)C)NC(=O)C,1,0.0,0.6,0.6,2
-c1ccc2c(c1)cc1c3c2C=Cc3c2c(c1)cccc2,1,0.0,0.8000000000000002,0.8,5
-ClCC(=O)Nc1c(CC)cccc1CC,0,0.31908831908831914,0.29629629629629634,0.6153846153846154,2
-O=C(NS(=O)(=O)c1ccc(cc1)C)Nc1ncc(s1)[N+](=O)[O-],1,0.14715172593932246,0.2876308827563297,0.43478260869565216,18
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0,0.43844847462671677,0.07768055763134772,0.5161290322580645,24
-Cc1nc(Nc2cccc(c2)O)nc(c1)C1CC1,0,0.75,0.0,0.75,3
-ClCCNCCCNc1c2ccccc2nc2c1ccc1c2nccc1,1,0.0,0.9523809523809523,0.9523809523809523,8
-[N-]=[N+]=NCCc1ccccc1,1,0.1623116643685415,0.20132469926782215,0.36363636363636365,34
-O=C1C(=O)c2ccccc2-c2c1cccc2,0,0.4188034188034188,0.358974358974359,0.7777777777777778,2
-CCCC[C@H](COC[C@H]1CO1)CC,0,0.2916666666666667,0.2916666666666667,0.5833333333333334,2
-Oc1ccc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2,1,0.11131270010672359,0.8886872998932763,1.0,32
-ClC1=C(Cl)C(=O)C(=C(C1=O)Cl)Cl,0,0.375,0.0,0.375,2
-O=C(c1ccccc1)/C=C/c1cccc(c1)[N+](=O)[O-],1,0.32619268691692094,0.6023787416545077,0.9285714285714286,7
-O=NN(C(=O)[C@@H]1CCCN1C(=O)C)CC(=O)O,1,0.0,0.5263157894736842,0.5263157894736842,2
-OCCCNC(=O)C(C(CO)(C)C)O,1,0.26644736842105265,0.29605263157894735,0.5625,3
-COc1ccc2c(c1)c(CCNC(=O)C)c[nH]2,0,0.5011880515152944,0.16547861515137216,0.6666666666666666,41
-Cc1cc2c3c4c1cccc4ccc3cc1c2cccc1,1,0.1399838380109167,0.8600161619890833,1.0,52
-CC(=O)CCC(=O)C,0,0.39117111040489794,0.10882888959510205,0.5,14
-OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1ccc2c(c1O)C(=O)c1c(C2=O)cccc1,1,0.08983846111362735,0.4319006693211553,0.5217391304347826,111
-CC(=C)[C@@H]1CC=C(C(=O)C1)C,0,0.4,0.0,0.4,6
-CCOC(=O)C(C(=O)C)Cl,0,0.7892919015314555,0.21070809846854455,1.0,30
-CCOC(=O)c1ccc(cc1)N(C=O)O,0,0.31717944570030393,0.12032055429969607,0.4375,36
-[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2c(ccc3ccc1)[N+](=O)[O-],1,0.025219395204652505,0.9747806047953476,1.0,87
-ClCCSCC(C(=O)NCC(=O)OC)NC(=O)CCC(C(=O)O)N,1,0.12601892223421632,0.582314411099117,0.7083333333333334,27
-COc1ccc(ccc1=O)[N+](=O)[O-],1,0.28571428571428575,0.3296703296703297,0.6153846153846154,2
-OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cccc2O)[C@@H]([C@H]([C@@H]1O)O)O,1,0.31176246669204416,0.6882375333079559,1.0,6
-Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O,1,0.3905756531513413,0.49177728802512916,0.8823529411764706,11
-OCC1OC(OC23CC(C(=O)C3C(C3(C(=C2)C)CC3)(C)O)C)C(C(C1O)O)O,1,0.37606692113558043,0.6239330788644195,1.0,11
-CCN(c1ccccc1)N=O,0,0.27744102228047185,0.2225589777195282,0.5,11
-[O-][N+](=O)c1c2ccccc2c(c2c1cccc2)[N+](=O)[O-],1,0.07043910088865656,0.7073386768891212,0.7777777777777778,13
-C[C@@H]1CC[C@H]([C@H](C1)OC(=O)c1ccccc1N)C(C)C,0,0.7794231072224055,0.22057689277759454,1.0,47
-Oc1cc(C)c2c3c1C(=O)c1c(O)cc(c4c1c3c1c3c2c(C)cc(c3C(=O)c2c1c4c(O)cc2O)O)O,1,0.08639059157879818,0.31360940842120194,0.4,31
-CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1,0,1.0,0.0,1.0,3
-Cn1c(N)nc2c1ccc1c2nc(c(n1)c1ccccc1)c1ccccc1,1,0.0,0.6470588235294118,0.6470588235294118,7
-COc1nc2nc(nn2c(c1Cl)O)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,0,0.7037037037037037,0.0,0.7037037037037037,6
-O1COCOC1,0,0.25,0.0,0.25,2
-[O-][N+](=O)c1ccc(cc1)/C=C/c1cccc(c1)[N+](=O)[O-],1,0.034816255991652445,0.7651837440083477,0.8,23
-CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)ccc1O,1,0.0,1.0,1.0,6
-C=C[C@@](CCC=C(C)C)(O)C,0,0.4,0.0,0.4,10
-CN(C=O)N,,,,0.14285714285714285,0
-O[C@H]1[C@H](O)C=Cc2c1ccc1c2cc2c3c1CCc3c(cc2)C,1,0.09128858685331637,0.6478418479292922,0.7391304347826086,17
-OC(=O)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O,1,0.28112449799196787,0.3071107961256792,0.5882352941176471,2
-CC(OC(=O)N[C@@H](C(=O)N[C@@H](c1nc2c(s1)cc(cc2)F)C)C(C)C)C,0,0.6726093615391978,0.07739063846080214,0.75,6
-CC1OC(C)OC(OC(O1)C)C,,,,0.25,1
-COc1nc(C)nc(n1)N,0,0.45454545454545453,0.0,0.45454545454545453,14
-OS(=O)(=O)O.Nc1ccc(c(c1)C)N,1,0.15249728885221114,0.5475027111477888,0.7,123
-BrCCOC(=O)C(C(C(=O)OCCBr)O)O,1,0.11417816813048932,0.522185468233147,0.6363636363636364,5
-ClCC[N+](C)(C)C,0,0.6914893617021277,0.14184397163120566,0.8333333333333334,3
-[O-]S(=O)(=O)[O-].[Fe+2],0,0.5333333333333333,0.26666666666666666,0.8,3
-c1ccc2c(c1)c1ccc3c4c1c1c2cccc1cc4C=C3,1,0.0,0.9,0.9,8
-Cc1cnc2c(n1)cccc2,1,0.1556518213174787,0.3443481786825212,0.5,62
-CCCCCCCC/C=C/CCCCCCCC(=O)O.NCCO,0,0.6,0.0,0.6,9
-NCCCN,0,0.4488137796555086,0.05118622034449139,0.5,15
-Oc1cccc(c1C)O,0,0.625,0.0,0.625,2
-OC(=O)C(Cl)(Cl)C,,,,0.14285714285714285,0
-O1OC2c3c(C1c1c2cccc1)cccc3,1,0.161497321575381,0.21350267842461904,0.375,75
-OCCOc1ccccc1,0,0.23785626675802904,0.16214373324197096,0.4,46
-CCCOc1ccc(cc1N)N,1,0.0,0.6153846153846154,0.6153846153846154,2
-OCCCc1ccccc1,0,0.2620921529605682,0.18235229148387622,0.4444444444444444,53
-Clc1ccccc1S(=O)(=O)N,0,0.34468363084619935,0.03993175376918527,0.38461538461538464,41
-Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,1,0.0,0.6666666666666666,0.6666666666666666,16
-Brc1c(Oc2ccccc2)c(Br)c(c(c1Br)Br)Br,0,0.3413416872196451,0.2836583127803549,0.625,35
-Cc1cc(C)cc(c1)O,0,0.3931204802535669,0.16243507530198875,0.5555555555555556,68
-C1Cc2c(C1)c1ccc3c(c1cc2)cccc3,1,0.20499409482031386,0.6131877233615044,0.8181818181818182,4
-Clc1ccc(cc1)CO[C@@H](c1ccc(cc1Cl)Cl)Cn1cncc1.[O-][N+](=O)O,0,0.693942230731345,0.15605776926865497,0.85,8
-ClCC1=C(Br)C(=O)OC1,1,0.0,0.5,0.5,6
-ClC(=O)OCC1c2ccccc2-c2c1cccc2,1,0.07699546011807713,0.3076199244973076,0.38461538461538464,136
-Oc1ccc(cc1)C1(CCCCC1)c1ccc(cc1)O,0,0.3796635665347128,0.12033643346528725,0.5,82
-COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,1,0.0,0.6875,1.0,2
-[O-][N+](=O)c1ccc(cc1)c1ccccc1,1,0.05958138153398009,0.8293075073549089,0.8888888888888888,89
-ClCc1ccc2c3c1-c1ccccc1-c3ccc2,1,0.16441281138790037,0.8355871886120997,1.0,15
-COc1ccc(cc1)CN(c1ncccn1)CCN(C)C.Cl,0,0.9411764705882353,0.0,0.9411764705882353,2
-O=C(Nc1snc2c1cccc2)Nc1ccccc1,0,0.3155969818983205,0.11297444667310799,0.42857142857142855,48
-CC/C=C/C=O,0,0.75,0.0,0.75,2
-Clc1ccc(c(c1)[N+](=O)[O-])N,1,0.1660133281066249,0.8339866718933752,1.0,12
-CCC(C)C,0,0.3938949419998525,0.006105058000147519,0.4,59
-N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1,1,0.06852604138911905,0.8545508816878041,0.9230769230769231,14
-C1O[C@H]1C=O,0,0.15476190476190477,0.09523809523809525,0.25,5
-CC([C@](C(=O)O)([C@H](O)C)O)C,0,0.3076923076923077,0.0,0.3076923076923077,8
-OC(=O)c1cc(cc2c1nccc2)[N+](=O)[O-],1,0.2710843373493976,0.28447121820615795,0.5555555555555556,2
-ClCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,1,0.0,0.8,0.8,21
-Brc1cccc(c1)c1ccccc1,0,0.8571428571428571,0.0,0.8571428571428571,3
-CN(CCNC(=O)c1cccc2c1nc(cc2)c1ccccc1)C,1,0.09013354680752315,0.8510429237807122,0.9411764705882353,9
-CCCCCCCCC,0,1.0,0.0,1.0,4
-[O-][N+](=O)c1c(C)c(cc2c1C(C)(C)CC2(C)C)[N+](=O)[O-],1,0.1745713542118472,0.29209531245481946,0.4666666666666667,73
-CCNS(=O)(=O)c1ccccc1C,0,0.6153846153846154,0.0,0.6153846153846154,2
-CNNC,,,,0.16666666666666666,0
-O=CN(C(=O)N(C)C)C,,,,0.21428571428571427,1
-CCOCC=O,0,0.295574341123819,0.10442565887618101,0.4,8
-OP(=O)(O)O.COc1ccc2c3c1O[C@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C,0,0.7037037037037037,0.0,0.7037037037037037,2
-CCCCCNCCCCC,0,1.0,0.0,1.0,4
-COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,1,0.18332805373794633,0.261116390706498,0.4444444444444444,88
-OC1COC(C(C1O)O)NCCc1c[nH]c2c1cccc2,0,0.2872751781351619,0.1742632834032996,0.46153846153846156,39
-SC[C@@H](C(=O)O)NC(=O)C,0,0.5384615384615384,0.0,0.5384615384615384,2
-Oc1cccc2c1ccc1c2cc2c(n1)ccc1c2cccc1,1,0.19832054555881534,0.5873937401554703,0.7857142857142857,23
-N[C@H](C(=O)O)CCC(=O)NNc1ccccc1,0,0.36462604363430234,0.34125630930687423,0.7058823529411765,34
-Oc1ccc(cc1)Cl,0,0.75,0.0,0.75,3
-CC1(OC1)c1ccccc1,1,0.12380158399333055,0.8761984160066695,1.0,7
-C=CC(=O)NC(CC(=O)C)(C)C,0,0.25924323774141833,0.048449069950889344,0.3076923076923077,8
-[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1o2)[N+](=O)[O-],1,0.0,0.8333333333333334,0.8333333333333334,6
-COC1OC(=O)C(=C1C(Cl)Cl)Cl,1,0.0,1.0,1.0,2
-Clc1cc(Cl)cc(c1[N+](=O)[O-])Cl,1,0.1640625,0.47230113636363635,0.6363636363636364,4
-ClCCCl,,,,0.25,1
-Nc1ccc(cc1)c1ccc(c(c1)[N+](=O)[O-])N,1,0.0551737757398223,0.8539171333510869,0.9090909090909091,16
-BrCC(=O)Nc1ccc(cc1)C,0,0.3320158102766798,0.30434782608695654,0.6363636363636364,2
-O[C@@H]([C@@H](COS(=O)(=O)C)O)COS(=O)(=O)C,1,0.043862644062220325,0.4005818003822241,0.4444444444444444,14
-OC(=O)COc1ccc2c(c1)cccc2,1,0.2792136764018114,0.4207863235981887,0.7,163
-ClCCN(c1ccc2c(c1)oc(c2)[N+](=O)[O-])CCCl,1,0.0,0.8235294117647058,0.8235294117647058,2
-Cc1cc2ccccc2c2c1c1ccccc1c(c2)[N+](=O)[O-],1,0.016164612809980224,0.6981211014757341,0.7142857142857143,43
-O=C1C[C@]2([C@@H]([C@H]1C)C2)C(C)C,,,,1.0,1
-Cc1cccc(c1)N=Nc1ccc(cc1)N(C)C,1,0.25351785091289686,0.7464821490871031,1.0,16
-NC(=S(=O)=O)N,,,,0.0,0
-Nc1ccn(c(=O)n1)[C@@H]1C=C([C@H]([C@H]1O)O)CO,0,0.7606936416184972,0.23930635838150288,1.0,6
-OC(=O)/C=C(\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C)/C,,,,0.3,1
-C(Sc1ccccc1)CSc1ccccc1,0,0.23703703703703705,0.2074074074074074,0.4444444444444444,3
-O=Cc1ccc(c(c1)Cl)Cl,0,0.7,0.0,0.7,3
-O=NN1CCOCC1,1,0.0,0.5,0.5,48
-COc1ccc(c2c1oc1c3c(O[C@H]4[C@H]3CCO4)cc(c1c2=O)OC)O,0,0.8566298053182096,0.1433701946817903,1.0,10
-CCCC(=O)Nc1snc2c1cc(Cl)cc2,0,0.60313975742278,0.23019357591055337,0.8333333333333334,7
-O=C1NCC[n+]2c1cccc2,0,0.1786329837002019,0.05946225439503619,0.23809523809523808,4
-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,1,0.1912171013172111,0.19176162208704425,0.3829787234042553,16
-[O-][N+](=O)c1ccc(s1)c1nc(N2CCOCC2)c2c(n1)cccc2,1,0.09511948741165117,0.5202651279729643,0.6153846153846154,18
-FC(c1cccc(c1)CN1C2C1c1ccccc1-c1c2cccc1)(F)F,1,0.0,0.6923076923076923,0.6923076923076923,8
-COC(=O)[C@H]1c2cc3C(=O)c4cccc(c4C(=O)c3c(c2[C@@H](C[C@@]1(O)CC)O)O)O,1,0.0,0.6216216216216216,0.6216216216216216,7
-Oc1cccc(c1)[N+](=O)[O-],1,0.2930279903240076,0.5069720096759924,0.8,17
-CCCC(=O)O,0,0.4307242196430308,0.06927578035696921,0.5,50
-COc1cc(N)c(cc1N)OC,1,0.18359777457242943,0.5664022254275706,0.75,4
-S(Cc1ccccc1)Cc1ccccc1,0,0.29703742737282973,0.1474070170716147,0.4444444444444444,48
-CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-],1,0.25506027171851436,0.5306540139957713,0.7857142857142857,7
-Oc1ccc2c(c1)oc(=O)cc2C,0,0.625,0.0,0.625,2
-C/C=N\O,0,0.16,0.09,0.25,3
-Oc1ccc2c(c1)oc(=O)c1c2oc2c1ccc(c2)O,0,0.19593779533779526,0.19295109355109358,0.3888888888888889,53
-COc1ccc(cc1/N=N/c1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)[N+](=O)[O-])[N+](=O)[O-],1,0.20551275340265032,0.7944872465973497,1.0,225
-CCNC(=O)CCC(C(=O)O)N,0,0.5861259122553815,0.4138740877446185,1.0,42
-O=C1CCCCC1,0,0.3982683982683982,0.046176046176046176,0.4444444444444444,8
-O=C1C(=C)C2(CC31CCC1C(C3CC2)(C)CCCC1(C)C(=O)O)O,0,0.3965363701573415,0.08494511132414001,0.48148148148148145,18
-BrCc1cccc(c1)CBr,1,0.3703703703703704,0.462962962962963,0.8333333333333334,2
-[O-][N+](=O)c1ccc2c(c1)ccc1c2cccc1,1,0.03239509729619947,0.9676049027038005,1.0,81
-O=C(Nc1ccc(cc1)Cl)OCC12OOC2(C)c2c(O1)cccc2,1,0.18487889542841676,0.29512110457158325,0.48,26
-Cc1c2ccccc2c(c2-c3c4c(-c12)cccc4ccc3)C,1,0.08079727903280905,0.8080916098560799,0.8888888888888888,37
-OC/C=C/Cl,1,0.07619047619047618,0.2095238095238095,0.2857142857142857,4
-[O-][N+](=O)c1ccc(cc1)/C=C/c1ccccc1,1,0.07527967484971208,0.8136092140391769,0.8888888888888888,23
-CN/N=N/C,,,,1.0,1
-COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,0,0.2363687718825587,0.09696456145077463,0.3333333333333333,37
-CC(=O)NC(C(=O)O)CS/C(=C(/C(F)(F)F)\F)/F,1,0.1976219262187365,0.20237807378126346,0.4,16
-OC/C=C(/CCC=C(C)C)\C,0,1.0,0.0,1.0,2
-N#N=NCC(C(C(C(C=O)O)O)O)O,1,0.12177918292803168,0.4782208170719683,0.6,16
-[O-][N+](=O)c1cc(O)c(cc1Cl)N,1,0.16630996164748327,0.40511860978108816,0.5714285714285714,133
-N#CC(C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)C(=O)C1CC1,0,0.43478260869565216,0.0,0.43478260869565216,3
-Cc1ccc2-c3c(C(c2c1)C)cc(cc3)C,1,0.08181818181818182,0.8181818181818183,0.9,9
-Cc1cc(C)c2c(c1)c1ccccc1cc2,1,0.1981820058304751,0.7018179941695248,0.9,38
-O=C1NC(=O)[C@@H]2[C@H]1CC=CC2,1,0.0,0.36363636363636365,0.36363636363636365,2
-O=CC1=C[C@@]2([C@]([C@H]1C=O)(C)[C@H](OC(=O)C)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCCC2(C)C)O,0,0.5307830425157122,0.1477883860557164,0.6785714285714286,10
-CN(CCNC(=O)c1cccc2c1oc(c2)c1ccccc1)C,1,0.1562579420897415,0.5805841631734164,0.7368421052631579,23
-COc1cc2O[C@@H]3[C@@H](c2c2c1c1CCC(=O)c1c(=O)o2)[C@@H]1[C@H](O3)O1,1,0.20401128172986527,0.7959887182701347,1.0,4
-O=c1nc[nH]c(=O)[nH]1,,,,0.6,1
-O=C1C=CC(=N#N)C=C1,0,0.30929772139832445,0.11927370717310408,0.42857142857142855,8
-ClCCCC(=O)/N=c/1\sn(c2c1cccc2)C(=O)CCCCl,0,0.3333333333333333,0.3333333333333333,0.6666666666666666,2
-O=NN1CCc2c(C1)cc(c(c2)OC)OC,0,0.20573320498000186,0.11005626870420868,0.3157894736842105,9
-CC(OC)CCO,0,0.33429434376716094,0.08237232289950577,0.4166666666666667,13
-O=C(/C=C/c1ccccc1)OC/C=C/c1ccccc1,0,0.3793897967862596,0.05811020321374036,0.4375,30
-Cc1cccc2c1-c1ccccc1[C@@H]2C,1,0.23200179102568202,0.7679982089743179,1.0,11
-C[C@H](CN(C[C@H](O)C)C[C@H](O)C)O,0,0.8333333333333334,0.0,0.8333333333333334,2
-O=C1c2ccccc2-c2c3c1cccc3ccc2,0,0.5493626757751018,0.45063732422489816,1.0,15
-COC(=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,1,0.10332549203546543,0.6694017806918073,0.7727272727272727,8
-OS(=O)(=O)c1ccc2c(c1)c(N=Nc1ccc(c(c1)C(=O)O)O)ccc2N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,0,0.4048230562156678,0.2751769437843323,0.68,13
-OC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)Cn1ccnn1,,,,1.0,1
-Nc1ccc(cc1)Oc1ccccc1,1,0.2446709916589435,0.6303290083410565,0.875,6
-Clc1cc(Cl)c(c(c1Cl)O)Cl,0,0.7500000000000001,0.0,0.75,3
-Oc1ccc2c(c1)c1c([nH]2)c(C)cc(c1C)[N+](=O)[O-],1,0.0,0.7,0.7,6
-CCc1cnccn1,0,0.5,0.0,0.5,6
-Oc1cc2ccccc2c2c1c1ccccc1cc2,1,0.1450162811856534,0.6327614965921244,0.7777777777777778,21
-COc1cc(ccc1O)C(=O)C,0,0.6923076923076923,0.0,0.6923076923076923,2
-O[C@@H]1C=Cc2c([C@H]1O)cc(c1c2cc2ccccc2c1)C,1,0.07380114604084335,0.9261988539591567,1.0,28
-O=Nc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,1,0.0,0.6666666666666666,0.6666666666666666,10
-Cn1cc2c(n1)cc(cc2)[N+](=O)[O-],1,0.0,0.5625,0.5625,2
-CC(OS(=O)(=O)C)C,1,0.0,0.5555555555555556,0.5555555555555556,2
-OCC1OC(O)C(C(C1O)O)NC(=O)N(N=O)C,1,0.13835419343152214,0.31619126111393236,0.45454545454545453,12
-Nc1cc(C)c(c(c1C)[N+](=O)[O-])N,1,0.16035067873303166,0.5319570135746606,0.6923076923076923,5
-OC(=O)Cc1ccc(cc1)Cl,0,0.4094160481946482,0.1360384972598972,0.5454545454545454,107
-OCC(CO)(C)C,1,0.09254498714652956,0.1931692985677561,0.2857142857142857,6
-COc1ccc2c(c1)C1CCCCC1C=C2,0,0.31092909399964574,0.2773062001180013,0.5882352941176471,38
-O=NN(C(C(=O)C)OC(=O)C)C,1,0.02139357820913108,0.47860642179086893,0.5,17
-COC(=O)C(=C)Cl,1,0.0692437045444991,0.2307562954555009,0.3,15
-C1N2CN3CN1CN(C2)C3,,,,1.0,1
-Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)C1(O)C=COC1O2)CCC(O)(C)C,1,0.0,1.0,1.0,5
-N#Cc1cccc(c1)C#N,0,0.8333333333333335,0.0,0.8333333333333334,2
-COC(=O)C(Cl)C,0,0.24896608767576506,0.08436724565756823,0.3333333333333333,10
-O=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C,1,0.3479958294717331,0.4520041705282669,0.8,6
-c1cc2C=Cc3c2c(c1)cc1c3c2ccccc2cc1,1,0.0,0.8333333333333333,0.8333333333333334,9
-O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0,0.557970247482346,0.06702975251765396,0.625,49
-c1cnc2c(c1)C1OC1C=C2,0,0.3555555555555555,0.17777777777777776,0.5333333333333333,3
-CSCC[C@@H](C(=O)OCC)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)F)N)Cc1cccc(c1)N(CCCl)CCCl,1,0.39445721970311737,0.5752397499938523,0.9696969696969697,10
-C=CC(=O)OCCOCCOC(=O)C=C,0,1.0,0.0,1.0,4
-CCCOC(=O)c1cc(O)c(c(c1)O)O,0,0.5022132715410609,0.06921529988751046,0.5714285714285714,34
-c1ccc2c(c1)c1ccc3c(c1cc2)cccn3,1,0.04726317915572611,0.9527368208442738,1.0,19
-NCc1ccc(cc1)CN,0,0.6666666666666666,0.0,0.6666666666666666,3
-[O-][N+](=O)c1cccc2c1ncc1c2c2ccccc2nc1,1,0.17010822054080124,0.5173917794591988,0.6875,4
-OC(=O)c1ccco1,0,0.2822902796271638,0.08134608400919986,0.36363636363636365,10
-CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC,0,1.0,0.0,1.0,14
-COc1cc(N)cc(c1N)OC,1,0.07095357031717128,0.5957130963494953,0.6666666666666666,40
-OCCP(=O)(O)O,0,0.3333333333333333,0.0,0.3333333333333333,2
-ClCCNC(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,1,0.0,1.0,1.0,7
-NNC(=O)CNc1ccc2c(c1)cccc2,1,0.07951362108754588,0.48298637891245405,0.5625,134
-Cc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,1,0.146540791284241,0.8534592087157591,1.0,53
-Fc1ccc2c(c1)sc(n2)c1nc2c(s1)cc(cc2)F,1,0.24460857944815212,0.2553914205518478,0.5,9
-O=c1ccc2c([nH]1)ccc1c2nc(n1C)N,1,0.0,0.6111111111111112,0.6111111111111112,3
-O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,0,0.6363636363636364,0.0,0.6363636363636364,3
-O=Nc1ccc2-c3c(Cc2c1)cccc3,0,0.5454545454545454,0.0,0.5454545454545454,2
-OOC(c1ccccc1)(C)C,1,0.19887488229981362,0.2177917843668531,0.4166666666666667,16
-Nc1ccc2c(c1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1cc(c3c(c1N)cccc3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O,1,0.33901911087266196,0.660980889127338,1.0,7
-[O-][N+](=O)c1cc(ccc1c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],1,0.0,0.9,0.9,43
-c1cc2ccc3c4c2c(c1)ccc4cnc3,1,0.2811244979919678,0.3855421686746987,0.6666666666666666,5
-OC(=O)c1ccccc1C(F)(F)F,0,0.5833333333333334,0.0,0.5833333333333334,2
-CCCCC/C(=C/c1ccccc1)/C=O,0,0.8793507966553388,0.12064920334466114,1.0,75
-CC([C@@H]1CC[C@@]2(CC1)OC2)(C)C,0,0.7485754985754987,0.2514245014245014,1.0,14
-O=C(C(=C)C)OCCOCCOC(=O)C(=C)C,0,1.0,0.0,1.0,5
-CC1OC(C)CN(C1)C1CCCCCCCCCCC1.CC(=O)O,0,0.25567094638551907,0.056829053614480894,0.3125,5
-CC(OC(Cl)(C)C)(Cl)C,,,,0.0,0
-CC(c1ccccc1)(OOC(c1ccccc1)(C)C)C,1,0.27361443402660063,0.32638556597339935,0.6,42
-COC(=O)c1occ(c1c1ccccc1)c1ccccc1,1,0.24806614702979302,0.28134561767608934,0.5294117647058824,39
-BrCCCBr,1,0.09324411828189079,0.4067558817181092,0.5,11
-CC(CCCC(C1CCC2C1(C)CCC1C2CC(C2(C1(C)CCC(C2)O)O)O)C)C,1,0.3218982801434747,0.4053744471292526,0.7272727272727273,6
-CCN(c1ccc(cc1)[N+]#N)CC,1,0.19496621099604214,0.30503378900395783,0.5,30
-CNCCN(c1ccccn1)Cc1ccc(cc1)OC,0,0.7142857142857143,0.0,0.7142857142857143,5
-CCC(=O)C=C,1,0.1802575107296137,0.24831391784181486,0.42857142857142855,4
-CC(COS(=O)(=O)c1ccccc1)C,0,0.3666666666666667,0.3,0.6666666666666666,2
-O=NN(Cc1ccc(cc1)[N+](=O)[O-])C,1,0.1058375400691708,0.4326239983923676,0.5384615384615384,468
-CON=C(c1ccccc1COc1cc(C)ccc1C)C(=O)NC,0,0.5416666666666666,0.0,0.5416666666666666,2
-ClCc1c2ccccc2c(c2c1cccc2)Cl,1,0.0,0.6666666666666666,0.6666666666666666,3
-C=C[C@H]1CO1,1,0.07407407407407407,0.14814814814814814,0.2222222222222222,3
-NCCC[C@H](Nc1cc(OC)cc2c1nccc2)C,1,0.0,0.8636363636363638,0.8636363636363636,2
-Clc1cc(N)c(c(c1)C(=O)O)Cl,0,0.35414378976029676,0.1458562102397033,0.5,37
-CN(c1ccc(cc1)C(=C1C=CC(=[N+](C)C)C=C1)c1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O)C,0,0.6414697948954763,0.3585302051045237,1.0,53
-CCN(c1ccc2c(c1)oc1-c(c2c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)ccc(=[N+](CC)CC)c1)CC,1,0.3492193919474116,0.6123190695910499,0.9615384615384616,2
-O=C1N(OCC1(C)C)Cc1ccccc1Cl,0,0.26163374679381296,0.032483900265010565,0.29411764705882354,8
-CN(c1ccc(cc1)c1ccc(cc1)N(C)C)C,1,0.16356877323420074,0.5030978934324658,0.6666666666666666,4
-OCc1c(N)cccc1[N+](=O)[O-],1,0.37646402677077534,0.441717791411043,0.8181818181818182,5
-O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O,0,1.0,0.0,1.0,2
-CC(C1c2cc(C(=O)C)c(cc2C(C1C)(C)C)C)C,0,1.0,0.0,1.0,4
-C[C@H]([C@H](O)C)O,0,0.7049626104690686,0.29503738953093134,1.0,17
-Oc1cc(C)c2c(c1)oc(=O)c1c2cc(O)cc1O,0,0.8421052631578948,0.0,0.8421052631578947,2
-CCCCN([N+](=O)[O-])CCO[N+](=O)[O-],1,0.14033819673233375,0.4221618032676662,0.5625,7
-[C-]#[O+],,,,0.0,0
-[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].O.O.O.O.O.O.O.O.O.O.O.O.[NH4+],0,0.4092664092664092,0.16216216216216214,0.5714285714285714,3
-ClC(=C(Cl)Cl)C(=C(Cl)Cl)Cl,1,0.0,0.4285714285714286,0.42857142857142855,5
-OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncn1c2ncc1,0,1.0,0.0,1.0,4
-OS(=O)(=O)Oc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,0,0.5421940928270043,0.45780590717299574,1.0,6
-COc1cc(C=O)ccc1O,0,0.8181818181818182,0.0,0.8181818181818182,8
-CCS(=O)(=O)C(CC(CC(=O)O)CC(=O)O)C,0,0.3397086881660384,0.08134394341290893,0.42105263157894735,6
-O=C1OC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)Cl)C,0,1.0,0.0,1.0,3
-OC1OC(=O)C(=C1C)Cl,1,0.0,1.0,1.0,6
-C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,,,,0.11764705882352941,0
-Cl/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/SCc1ccccc1,1,0.06250934189737951,0.33749065810262047,0.4,9
-O=C1CSC(=S)N1,,,,0.13333333333333333,0
-Cc1ccc(cc1)N=Nc1c(O)ccc2c1cccc2,1,0.44754538088072465,0.5524546191192753,1.0,24
-OC1C=Cc2c(C1O)ccc1c2sc2c1cccc2,1,0.2178343949044586,0.3821656050955414,0.6,3
-Clc1cc(C)c2c(c1)c(=O)n(c(n2)c1cc(nn1c1ncccc1Cl)Br)C,0,0.5588235294117647,0.0,0.5588235294117647,8
-ClCC[N+](CCCl)(C)[O-],,,,0.8571428571428571,1
-CC(=CCOc1c2occc2cc2c1oc(=O)cc2)C,0,0.3940914957693962,0.2374874515990248,0.631578947368421,3
-BrCC1=C(Cl)C(=O)OC1,1,0.0,0.5,0.5,12
-CCO[P@@](=O)(N(C)C)C#N,,,,1.0,1
-OC1C(O)C(OC(C1O)C(=O)O)Oc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,0,0.8,0.0,0.8,3
-COS(=O)(=O)OC,1,0.0,0.2857142857142857,0.2857142857142857,2
-CCOP(=O)(SC(CC)C)SC(CC)C,,,,0.46153846153846156,1
-CCCCCCCCCCCCCCCCCC1=NCCN1CCO,0,0.2491213396676539,0.017545326999012793,0.26666666666666666,42
-CC(CO)Cl,1,0.0,1.0,1.0,4
-ONc1cnc2c(c1)nc1n2cccc1,1,0.0,0.5263157894736842,0.5263157894736842,8
-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,0,0.5428571428571428,0.0,0.5428571428571428,6
-N#Cc1cccc2c1cccc2[N+](=O)[O-],1,0.08517110266159696,0.5302135127230184,0.6153846153846154,7
-CCOP(=O)(N1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1)OCC,1,0.13948108213662044,0.8605189178633796,1.0,118
-O[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C,0,0.8292906935562339,0.17070930644376608,1.0,39
-C/C(=C/CC/C=C(\CC/C=C(\CCC=C(C)C)/C)/C)/CC/C=C(\CCC=C(C)C)/C,0,0.6666666666666666,0.0,0.6666666666666666,3
-O=Cc1ccco1,0,0.2486071726438699,0.11502919099249376,0.36363636363636365,10
-COc1cc(OC)nc(n1)Oc1cccc(c1C(=O)O)O,0,0.8235294117647058,0.0,0.8235294117647058,3
-Cl[C@@H](c1ccccc1)C(=O)Cl,1,0.08631211857018307,0.9136878814298168,1.0,6
-ClCC(=O)N(c1snc2c1cccc2)C,0,0.4694509650495566,0.2180490349504434,0.6875,3
-COC(C(Cl)Cl)(F)F,,,,0.14285714285714285,0
-CCN([N+](=O)[O-])CCO[N+](=O)[O-],1,0.21185064935064937,0.4310064935064935,0.6428571428571429,5
-COC(=O)/C(=C/c1ccco1)/[N+](=O)[O-],1,0.21825396825396826,0.39285714285714285,0.6111111111111112,3
-CC(N)C,0,0.3333333333333333,0.0,0.3333333333333333,7
-c1cc2C3OC3c3c2c(c1)c1cc2ccccc2cc1c3,1,0.0,1.0,1.0,25
-N#CC1=Cc2c3c1cccc3ccc2,1,0.09096172912179344,0.33760969944963515,0.42857142857142855,72
-OCC(C(=O)NNCc1ccc(c(c1O)O)O)N,1,0.12631919372168743,0.8148572768665479,0.9411764705882353,11
-NC(=O)Nc1ccc(cc1)C,0,0.41750900554503473,0.16582432778829875,0.5833333333333334,87
-Clc1ccc(c(c1)Nc1ccccc1C(=O)O)C(=O)O,0,0.5941075235587472,0.328969399518176,0.9230769230769231,126
-SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,1,0.09051534973145807,0.9094846502685419,1.0,10
-Fc1ccc(cc1)/C=C/C(=O)c1ccccc1,0,1.0,0.0,1.0,10
-O=C1C=Cc2c(C31OC3(C)C(=O)C)cccc2,1,0.0824175824175824,0.18074031231925966,0.2631578947368421,3
-CCC(=C)C=O,1,0.15240168730439516,0.2920427571400493,0.4444444444444444,5
-CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,1,0.23255661735829297,0.3463907510627597,0.5789473684210527,6
-OC(=O)Cc1ccccc1[N+](=O)[O-],0,0.4226736566186108,0.22018348623853212,0.6428571428571429,3
-C[n+]1ccc(cc1)c1ccccc1,1,0.16345379558375087,0.5508319187019635,0.7142857142857143,417
-O[C@H](COc1cccc(c1C)C)CNC(C)(C)C.Cl,0,0.7320205479452055,0.20547945205479454,0.9375,4
-Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,1,0.0,0.875,0.875,9
-OC(=O)C(c1cccc(c1)C(=O)c1ccccc1)C,0,0.5344702913411037,0.46552970865889615,1.0,61
-Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccccc1,0,0.4023308314246361,0.3754469463531417,0.7777777777777778,9
-NC(=O)Nc1nc(C)nc(n1)C(=O)C,0,0.2310466204177235,0.04673115736005431,0.2777777777777778,7
-CNC1Cc2cccc3c2c(C1)ccc3,1,0.24880382775119617,0.6602870813397129,0.9090909090909091,3
-CN(CCCNc1c2ccccc2nc2c1c(ccc2C)[N+](=O)[O-])C,1,0.0,0.7037037037037037,0.7037037037037037,8
-[O-][N+](=O)c1ccc2c(c1)c(/C=N/OCc1cccc(c1)[N+](=O)[O-])c(n2Cc1ccccc1)C,0,0.6056485355648535,0.3943514644351464,1.0,3
-OC(=O)C(Oc1ccc(cc1)[C@@H]1CC1(Cl)Cl)(C)C,0,0.45,0.0,0.45,2
-COc1ccc2c(c1)c1cc(OC)ccc1c1c2c2ccc(cc2c2c1ccc(c2)OC)OC,1,0.12530397617963482,0.37469602382036515,0.5,216
-CC(=O)Nc1cnc2c(c1)cccc2,1,0.2786377708978328,0.30959752321981426,0.5882352941176471,2
-c1ccc(nc1)c1cccc(n1)c1ccccn1,1,0.2638456881114713,0.5932971690313859,0.8571428571428571,182
-Cc1ccc(cc1)COS(=O)(=O)c1ccc(cc1)C,1,0.3908990678560689,0.5181918412348402,0.9090909090909091,3
-Clc1ccc(c(c1Cl)O)Cl,0,0.6666666666666666,0.0,0.6666666666666666,2
-C[C@H]1CO1,1,0.13355719237435007,0.36644280762564985,0.5,42
-OC1C(=C)C2(CC31CCC1C(C3CC2)(C)CCCC1(C)C(=O)O)O,0,0.5134016954703107,0.19493163786302267,0.7083333333333334,4
-N#CC(c1ccc(cc1)Cl)(Cn1cncn1)CC(=O)O,0,0.5909090909090909,0.0,0.5909090909090909,2
-Cn1nnc(n1)c1cnn(c1S(=O)(=O)N)C,0,0.39285714285714285,0.0,0.39285714285714285,3
-BrC[C@H]([C@H]([C@@H]([C@@H](CBr)O)O)O)O,1,0.10732538330494039,0.8926746166950597,1.0,5
-CC(CC(=O)CC(C)C)C,1,0.13636363636363635,0.1636363636363636,0.3,2
-Oc1ccc(nn1)O,,,,0.2,0
-Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,0,0.3157894736842105,0.0,0.3157894736842105,9
-CC(Cc1ccc(cc1)C(C(=O)O)C)C,0,1.0,0.0,1.0,13
-Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])c1ccccc1,1,0.0,0.75,0.75,14
-CC(CC(=O)Nc1snc2c1cccc2)C,0,0.48862947240751975,0.15842935112189208,0.6470588235294118,4
-c1cc(OCC2CO2)c2c(c1)cns2,1,0.0,1.0,1.0,3
-Cc1ccc2c(c1)cc1c(n2)c2ccccc2cc1,1,0.16447854511360566,0.7105214548863944,0.875,23
-ClCCC(=O)N(c1snc2c1cccc2)C,0,0.4672461056628083,0.2549761165594139,0.7222222222222222,6
-CC(N(C(=O)NC(C)(C)C)C(=O)Nc1ccccc1)C,0,0.5882352941176471,0.0,0.5882352941176471,19
-OC(=O)CSc1ccc2-c3ccccc3C(=O)c3c2c1ccc3,1,0.1502492823689379,0.4406598085401531,0.5909090909090909,4
-Oc1ccc2c(c1)c(N)c1c(n2)cccc1,1,0.0,0.6666666666666666,0.6666666666666666,8
-Nc1ccc2c(c1/N=N/c1ccccc1)cccc2,1,0.2830188679245283,0.7169811320754716,1.0,5
-OC(=O)[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)N(c1ccc(cc1)c1ccccc1)O,0,0.27708379396693483,0.06907005218691134,0.34615384615384615,8
-N=c1nc[nH][nH]1,,,,0.2857142857142857,1
-OC(=O)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,1,0.28112449799196787,0.3071107961256792,0.5882352941176471,2
-CN(CCNC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)C,1,0.11788181689453804,0.3558023936317776,0.47368421052631576,82
-Cc1nc2c(nc1C)ccc(c2C)N,1,0.0,0.6428571428571429,0.6428571428571429,3
-ClC/C(=C(/C(=O)O)\Cl)/C(Cl)Cl,1,0.082424304210419,0.5175756957895811,0.6,12
-Nc1ccccc1c1ccccc1,1,0.12157744176542705,0.8784225582345729,1.0,22
-CN(c1[nH]cnc2-c1ncn2)C,1,0.0,0.5454545454545454,0.5454545454545454,2
-OCC1CCCO1,0,0.7183645884721538,0.28163541152784627,1.0,45
-Nc1cc2nc3cc(N)c(cc3cc2cc1C)C,1,0.04819307618847578,0.41334538534998577,0.46153846153846156,73
-Ic1ccc2c(c1)c(N)c1c(n2)cccc1,1,0.0,0.6666666666666666,0.6666666666666666,5
-COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0,0.7284741217205999,0.02152587827940013,0.75,22
-CC[n+]1c2ccccc2nc2c1cccc2.CCOS(=O)(=O)O,1,0.030248751412662214,0.5411798200159091,0.5714285714285714,15
-COc1nc2cc(cc(c2nc1OC)CBr)[N+](=O)[O-],1,0.10994667132700432,0.3900533286729957,0.5,86
-OC(=O)[C@@H](CCl)Cl,0,0.8718861209964411,0.1281138790035587,1.0,5
-COc1cccc(c1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,1,0.0,0.9473684210526315,0.9473684210526315,9
-[O-][N+](=O)C1=Cc2c3c1cccc3cc1c2c2ccccc2cc1,1,0.0,0.875,0.875,5
-CC(=C)C(=O)OCCO,0,0.7777777777777777,0.0,0.7777777777777778,5
-CC(Nc1ccc(cc1)Nc1ccccc1)C,0,0.7499999999999999,0.0,0.75,2
-Clc1ccc(cc1N)C(F)(F)F,0,0.6666666666666666,0.0,0.6666666666666666,2
-Clc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Cl,0,0.4126484605485953,0.17068487278473812,0.5833333333333334,88
-O=C(C(Cc1c[nH]cn1)NC(=O)C(CS(=O)(=O)C(C)(C)C)Cc1ccccc1)NC(C(C(C1CC1)O)O)CC1CCCCC1,0,1.0,0.0,1.0,3
-c1ccc(cc1)NNc1ccccc1,1,0.13964808782029292,0.2353519121797071,0.375,57
-OCC1(CO1)C12OC2C2(C(=CC1=O)CCC(C2C)O)C,,,,0.6666666666666666,1
-C/C=C/c1ccc(cc1)OC,0,0.5659637076998529,0.10070295896681379,0.6666666666666666,6
-CCC(COC(=O)c1ccccc1C(=O)O)CCC(=O)C,0,0.65,0.0,0.65,3
-OC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0,0.72,0.0,0.72,7
-CC(C(CBr)Br)Cl,1,0.1689500927411753,0.8310499072588249,1.0,14
-O=NN1CCO[C@H](C1)O,1,0.0,1.0,1.0,30