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-rw-r--r--models/mutagenicity-mp2d/crossvalidation/8/test/predictions831
1 files changed, 0 insertions, 831 deletions
diff --git a/models/mutagenicity-mp2d/crossvalidation/8/test/predictions b/models/mutagenicity-mp2d/crossvalidation/8/test/predictions
deleted file mode 100644
index 147a966..0000000
--- a/models/mutagenicity-mp2d/crossvalidation/8/test/predictions
+++ /dev/null
@@ -1,831 +0,0 @@
-FC(C(F)(F)F)Cl,,,,,0.18181818181818182,0
-O=C1c2ccccc2CN2N1Cc1ccccc1C2=O,,0,0.2611901003725329,0.12342528424285171,0.38461538461538464,21
-C1CCCCC[C@H]2[C@H](CCCC1)O2,,0,0.7894736842105263,0.21052631578947367,1.0,5
-OC(=O)CSc1nc(cc(n1)Cl)Nc1cccc(c1C)C,,0,0.2961672473867596,0.13240418118466898,0.42857142857142855,3
-O=C1CCCN1C,,0,0.3125,0.0,0.3125,5
-COc1cc(ccc1N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O)c1ccc(c(c1)OC)N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O,,1,0.4166432386842845,0.5833567613157155,1.0,5
-NCC(C)C,,0,0.27672955974842767,0.05660377358490566,0.3333333333333333,6
-Cn1c2ccccc2c2c1cccc2,,1,0.0,0.6666666666666666,0.6666666666666666,8
-OC(=O)c1ccccc1c1c2cc(Br)c(c(c2oc2-c1cc(Br)c(=O)c2Br)Br)O,,0,0.5007041232842777,0.45384133126117693,0.9545454545454546,6
-CCN(c1ccc2c(c1)oc1-c(c2c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)ccc(=[N+](CC)CC)c1)CC.[Na+],,0,0.5744228943161103,0.38711556722235124,0.9615384615384616,41
-CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,,1,0.18181818181818182,0.38961038961038963,0.5714285714285714,2
-COc1nsc2c1cccc2N,,1,0.0,0.625,0.625,2
-Cc1cc([N+](=O)[O-])c(c2c1n(C)c1c2cccc1)C,,1,0.0,0.7368421052631579,0.7368421052631579,4
-CN(C(=S)SSC(=S)N(C)C)C,,0,0.1985294117647059,0.17647058823529413,0.375,2
-CC1CCCO1,,1,0.20218799869258425,0.24225644575186014,0.4444444444444444,15
-NC(=N)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,,0,0.7142857142857143,0.0,0.7142857142857143,2
-[O-][N+](=O)c1ccc2c(c1)ccc1c2cc(cc1)[N+](=O)[O-],,1,0.027723461472189525,0.9722765385278104,1.0,59
-O=NOC(C)(C)C,,1,0.0,0.2222222222222222,0.2222222222222222,2
-Oc1cc(C)c2c(c1)oc(=O)c1c2cc(O)cc1O,,0,0.8421052631578948,0.0,0.8421052631578947,2
-OC(=O)C(Oc1ccc(cc1)[C@@H]1CC1(Cl)Cl)(C)C,,0,0.45,0.0,0.45,2
-N#Cc1ccccc1[N+](=O)[O-],,1,0.2072538860103627,0.40813072937425265,0.6153846153846154,3
-CC1(OC1)c1ccc(cc1)Cl,,1,0.0,0.6,0.6,2
-CC(=O)C=C,,1,0.14185135810698216,0.23314864189301782,0.375,9
-O=C(C(=C)C)OCCCCCOC(=O)C(=C)C,,0,1.0,0.0,1.0,8
-[O-][N+](=O)c1cccc(c1Cl)Cl,,1,0.24223315902799142,0.5759486591538269,0.8181818181818182,6
-C#C[C@]1(O)CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C1CCC(=O)C2,,0,0.6153846153846154,0.0,0.6153846153846154,2
-Cc1cccc2c1-c1ccccc1C2C,,1,0.2851787053236691,0.7148212946763309,1.0,9
-Cc1ccccc1N,,1,0.06302637411347518,0.8119736258865249,0.875,14
-Fc1ccc(c(c1)[N+](=O)[O-])F,,1,0.13809788928965186,0.44523544404368154,0.5833333333333334,48
-OC1C=Cc2c(C1O)nccc2,,0,0.26666666666666666,0.26666666666666666,0.5333333333333333,2
-CC(CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1)C,,0,0.4539531471906692,0.07545861751521322,0.5294117647058824,21
-Clc1ccc(cc1)CO/N=C/c1c(C)n(c2c1cc(cc2)[N+](=O)[O-])Cc1ccccc1,,1,0.3733886705329412,0.472765175620905,0.8461538461538461,4
-OC(=O)c1cccc(c1)C(=O)O,,0,0.7142857142857143,0.0,0.7142857142857143,3
-c1ccc2c(c1)ccc1c2cccn1,,1,0.04726317915572611,0.9527368208442738,1.0,19
-COC(=O)[C@@H](c1ccccc1)[C@H]1CCCCN1,,0,0.17126148705096073,0.09189640768588136,0.2631578947368421,3
-Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)[C@@H]1C=CO[C@@H]1O2)CCC(O)(C)C,,1,0.268348313758404,0.731651686241596,1.0,7
-C=CC(=O)OCCOC(=O)C=C,,0,0.6900000000000001,0.06,0.75,11
-[O-][N+](=O)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,,0,0.5882352941176471,0.0,0.5882352941176471,4
-CC(=O)OCC=C,,0,0.29681840940437604,0.15772704514107846,0.45454545454545453,33
-NN(C(=O)C)C(=O)C,,0,0.14778325123152708,0.13793103448275862,0.2857142857142857,4
-COc1cc(N=Nc2ccc(cc2)N)c(cc1N=Nc1c(O)c2cc(N)ccc2cc1S(=O)(=O)O)C,,1,0.0,0.9642857142857143,0.9642857142857143,6
-CCCCOC(=O)c1ccc(cc1)O,,0,0.6428571428571429,0.0,0.6428571428571429,6
-Clc1ccc2c(c1)Oc1c(O2)cc(cc1)Cl,,0,0.3433398499322299,0.15666015006777018,0.5,142
-CN(N=Nc1ccc(cc1)[N+](=O)[O-])C,,1,0.0,1.0,1.0,2
-Cc1cc2ccccc2c2c1c1ccccc1c(c2)[N+](=O)[O-],,1,0.016710864901941083,0.6975748493837732,0.7142857142857143,42
-[O-][N+](=O)c1ccc2c(c1)c1cccc(c1cc2)[N+](=O)[O-],,1,0.01956657046622225,0.9804334295337778,1.0,90
-O=Nc1[nH]cnc1c1ccccc1,,1,0.15870212306609568,0.3412978769339043,0.5,17
-CC(OC(=O)C(=C)C)C,,0,0.4214156441319351,0.07858435586806488,0.5,24
-Nc1ccc(c(c1)[N+](=O)[O-])O,,1,0.3118491520380839,0.43815084796191606,0.75,10
-CCCCB(CCCC)CCCC,,0,0.31412429378531065,0.019209039548022597,0.3333333333333333,34
-ClC(Cl)Cl,,,,,0.0,0
-CCC(CC(CC(Cl)C)Cl)Cl,,1,0.11764705882352941,0.1323529411764706,0.25,2
-COC1=CC(=O)C[C@H]([C@@]21Oc1c(C2=O)c(OC)cc(c1Cl)OC)C,,,,,0.16666666666666666,0
-Br/C=C/Br,,,,,0.25,1
-Cc1cccc(c1)C,,0,0.8333333333333334,0.0,0.8333333333333334,6
-ONC(=O)Cc1cn(cn1)N=O,,,,,0.21428571428571427,1
-CNC(=O)ON.Cl,,1,0.31830926263182413,0.538833594511033,0.8571428571428571,8
-OC(=O)c1ccc(cc1)Cl,,0,0.7777777777777779,0.0,0.7777777777777778,5
-ON1CN(Cl)CN(C1)Cl,,,,,0.8571428571428571,1
-Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,,0,0.5731901811630894,0.3712542632813551,0.9444444444444444,14
-CCCC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)C)O.Cl,,0,0.8837522267031653,0.07458110663016795,0.9583333333333334,26
-COc1cc2O[C@@H]3[C@@H](c2c2c1c1CCC(=O)c1c(=O)o2)[C@@H]1[C@H](O3)O1,,1,0.16371866879034286,0.8362813312096571,1.0,5
-CC/N=N/O.[K+],,1,0.0,0.8333333333333334,0.8333333333333334,4
-CSc1cc(SC)c(c(c1N)C)N,,1,0.0,0.2727272727272727,0.2727272727272727,4
-Cc1cc(c(c(c1)C(C)(C)C)O)C(c1ncc(n1C)[N+](=O)[O-])O,,0,0.5936953557391513,0.26344750140370576,0.8571428571428571,3
-Oc1ccc2c(c1)ccc1c2ccc2c1cccc2,,1,0.13010419600112644,0.8698958039988736,1.0,22
-c1cc2cccc3c2c(c1)CC3,,1,0.0,0.5454545454545454,0.5454545454545454,4
-C=CCCC1CO1,,1,0.0,1.0,1.0,2
-O=C1OCCN1P(=O)(N1CCOC1=O)Cl,,,,,0.15384615384615385,0
-Cn1nnc(n1)c1cnn(c1S(=O)(=O)N)C,,0,0.39285714285714285,0.0,0.39285714285714285,2
-COc1nsc2c1cc(OCC1CO1)cc2,,1,0.0,1.0,1.0,8
-CC(OC(=O)NC(C(=O)NC(c1ccc(cc1)C)C)C(C)C)C,,0,0.56,0.0,0.56,2
-CC1=CC[C@H]2[C@H](C1)[C@H](CC=C2C)C(C)(C)C,,0,0.6,0.0,0.6,14
-O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)cc(c1c2ccc2c1cccc2)C,,1,0.07531806028428102,0.674681939715719,0.75,31
-N#N=NCCC(c1ccccc1)c1ccccc1,,1,0.023091725465041693,0.4384467360734199,0.46153846153846156,15
-CCCC(=O)Nc1snc2c1cc(Cl)cc2,,0,0.6323930257938047,0.20094030753952863,0.8333333333333334,8
-NC(=O)c1ccccc1O,,1,0.27999999999999997,0.3033333333333334,0.5833333333333334,2
-COc1cc2N(C)C3C4(c2cc1C1(CC2CN(CCc5c1[nH]c1c5cccc1)CC(C2)(O)CC)C(=O)OC)CCN1C4C(C(C3(O)C(=O)OC)OC(=O)C)(CC)C=CC1,,0,0.9464285714285714,0.0,0.9464285714285714,3
-OC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,,0,0.4496409563571929,0.050359043642807064,0.5,42
-COC1C(COC2OC(CO)C(C(C2O)O)O)OC(C(C1O)O)COCC1C(CO)OC(C(C1O)O)CC,,0,0.20857508520715234,0.12475824812618096,0.3333333333333333,20
-Brc1ccc(c(c1)Br)Oc1cc(Br)c(cc1Br)Br,,0,0.3333333333333333,0.0,0.3333333333333333,13
-CCCCOC(=O)C(=C)C,,0,0.8283899637369778,0.08070094535393128,0.9090909090909091,8
-OC(=O)[C@@H](Cc1c[nH]c2c1cccc2)N,,0,0.6470588235294118,0.0,0.6470588235294118,3
-OCCI,,,,,0.25,1
-CCc1ccccc1,,0,0.3394783475108557,0.2319502239177157,0.5714285714285714,127
-c1ccc(cc1)[Se][Se]c1ccccc1,,,,,0.25,1
-[O-][N@@+]1(C)CCC[C@@H]1c1cccnc1,,0,0.2552384960864229,0.07809483724691042,0.3333333333333333,9
-CCOC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C,,0,0.6428564193119782,0.3571435806880218,1.0,34
-[O-][N+](=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O,,1,0.2160493827160494,0.4506172839506173,0.6666666666666666,7
-Brc1ccc(cc1)/C=C/C(=O)c1ccccc1,,0,1.0,0.0,1.0,12
-O=CCC(CCC=C(C)C)C,,0,1.0,0.0,1.0,8
-Cc1cccc(c1)OP(=O)(Oc1ccccc1)Oc1ccccc1,,0,1.0,0.0,1.0,6
-CC(N)(C)C,,,,,0.2857142857142857,1
-CCNCC#CC(OC(=O)[C@@](c1ccccc1)(C1CCCCC1)O)(C)C.Cl,,0,0.9500000000000001,0.0,0.95,3
-OC(=O)c1ccccc1,,0,0.8333333333333334,0.0,0.8333333333333334,5
-CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)NCCC(C)C)CC(C)C,,0,1.0,0.0,1.0,6
-Oc1ccc2c(c1N=Nc1ccc(cc1)N=Nc1ccccc1)cccc2,,0,0.530912328943361,0.46908767105663896,1.0,29
-CCCN(C(=O)N)CCOc1c(Cl)cc(cc1Cl)Cl,,0,0.6842105263157895,0.0,0.6842105263157895,5
-O=Nc1c(nc2n1ccs2)c1ccc(cc1)Cl,,1,0.05080860817521966,0.5491913918247804,0.6,8
-CN(c1ccc(cc1)N=Nc1ccc(cc1)N(C)C)C,,1,0.17716244046852878,0.8228375595314712,1.0,25
-O=NN(CC(=O)C)CC(=O)C,,1,0.09435730140757338,0.5723093652590933,0.6666666666666666,15
-NC1=C[C@H]2[C@@H](C(=N1)C)Nc1c2cccc1,,,,,0.21052631578947367,1
-O(C[C@@H]1OC1)CCOC[C@@H]1OC1,,1,0.0,1.0,1.0,4
-CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,,0,0.5284908438910567,0.059744450226590314,0.5882352941176471,16
-ClC(/C(=C(\C(=O)O)/Cl)/C(=O)O)Cl,,1,0.0,1.0,1.0,3
-CC(=O)NC(C(=O)O)CSCCCl,,1,0.393678522584382,0.6063214774156179,1.0,29
-C1Oc2c(O1)cc(cc2)C[C@@H]1CO1,,1,0.0,0.6923076923076923,0.6923076923076923,4
-CCCC,,0,0.6666666666666666,0.0,0.6666666666666666,4
-Nc1cccc2-c3c4c(-c12)cccc4ccc3,,1,0.07809942477669175,0.9219005752233081,1.0,30
-[O-][N+](=O)C(C(O)C)C,,0,0.42555586828032643,0.11989867717421895,0.5454545454545454,10
-c1ccc2c(c1)c1cc3ccc4c(c3nc1cc2)cccc4,,1,0.22720455996340827,0.6818863491275007,0.9090909090909091,15
-CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(C)C,,0,0.875,0.0,0.875,2
-O=S1(=O)CCCCO1,,1,0.0,0.625,0.625,6
-CN1CCN(CC1)c1c(F)cc2c3c1OC[C@@H](n3cc(c2=O)C(=O)O)C.O,,1,0.0,0.5666666666666667,0.5666666666666667,2
-N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1C,,1,0.0788671068710913,0.7487191000254603,0.8275862068965517,9
-ClC[C@H](Cl)C,,1,0.0,0.5,0.5,7
-Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,,1,0.061643067461697905,0.9383569325383021,1.0,15
-COc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)C=CO3,,1,0.39026639565198296,0.4733699679843808,0.8636363636363636,8
-C[Si](O[Si](C)(C)C)(C)C,,0,0.3333333333333333,0.0,0.3333333333333333,2
-CCCOC(=O)c1ccc(cc1)O,,0,0.5239305531111224,0.047498018317449084,0.5714285714285714,76
-ClCC(CCl)Br,,1,0.17598908594815824,0.2525823426232703,0.42857142857142855,4
-CC(=O)Nc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C,,1,0.1983333333333333,0.8016666666666667,1.0,4
-O=C(OC(C)(C)C)N/N=C/C1=CN(O)c2c(N1O)cccc2,,1,0.0,0.5,0.5,2
-C=CCOc1ccccc1OCC(CNC(C)C)O,,0,1.0,0.0,1.0,6
-O=C([C@H]1CN(C)[C@@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(C)O[C@]2(N(C1=O)[C@H](Cc1ccccc1)C(=O)N1[C@@H]2CCC1)O,,0,0.6741694980915754,0.22826952629866853,0.9024390243902439,4
-OCC[C@]1(O)NC(=O)[C@]2([C@@H]1O2)C(=O)/C(=C/C=C/C(=C/C(=C/C(=C\C)/C(=O)OC)/C)/C)/C,,1,0.0,0.8333333333333334,0.8333333333333334,2
-[O-][N+](=O)c1ccc2c(c1)[nH]nc2,,1,0.0,1.0,1.0,5
-O=C1NCC[n+]2c1cccc2,,0,0.1786329837002019,0.05946225439503619,0.23809523809523808,4
-c1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1,,1,0.09119482530861386,0.6088051746913862,0.7,8
-NC(=N)N,,,,,0.2,0
-[O-][N+](=O)c1cn(c(n1)Cl)C[C@@H](COC)O,,,,,0.38095238095238093,1
-ClCCNCCCNc1c2ccccc2nc2c1cccc2OC,,1,0.0,0.75,0.75,10
-OCc1c(N)cccc1[N+](=O)[O-],,0,0.46912345532520816,0.3490583628566101,0.8181818181818182,4
-Cc1ccc(cc1N)N=Nc1ccc(c(c1)N)C,,1,0.0,1.0,1.0,4
-Sc1ncnc2c1[nH]cn2.O,,1,0.0,0.8888888888888888,0.8888888888888888,2
-ClCCc1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O,,0,0.7622302949300455,0.23776970506995465,1.0,17
-CC(Br)C,,1,0.0,0.3333333333333333,0.3333333333333333,4
-CCN(CCC[C@H](Nc1cc(OC)cc2c1nccc2)C)CC,,1,0.0,0.7391304347826085,0.7391304347826086,2
-C[C@H](CN(C[C@H](O)C)C[C@H](O)C)O,,0,0.8333333333333334,0.0,0.8333333333333334,2
-OCC1OC(CC1O)n1cc(C)c(=O)[nH]c1=O,,0,0.6999512648114966,0.30004873518850333,1.0,17
-OC[C@@]12[C@H](C=C(C(=O)[C@@H]1O)C)O[C@@H]1[C@@]3([C@@]2(C)[C@H](O)[C@H]1O)OC3,,0,1.0,0.0,1.0,3
-O=c1c2cccc3c2c2c(c1=O)cccc2cc3,,1,0.0,0.7777777777777777,0.7777777777777778,5
-COc1cc(C=O)ccc1O,,0,0.8181818181818181,0.0,0.8181818181818182,9
-ClCCOC(=O)c1[n+]([O-])nnc2c1n(C)c1c2cccc1,,1,0.0,0.7727272727272727,0.7727272727272727,17
-C1CCCN1,,0,0.7500000000000001,0.0,0.75,2
-CCCCCCCCCCOC(=O)C(=C)C,,0,1.0,0.0,1.0,6
-OC(=O)C(=O)Nc1cccc(c1)c1nnn[nH]1,,0,1.0,0.0,1.0,3
-CNc1ccc(cc1)/N=N/c1ccccc1,,0,0.6,0.4,1.0,3
-OC(=O)[C@H](Br)Cl,,,,,0.14285714285714285,0
-C/C=C/C=O,,1,0.18404395910134244,0.8159560408986576,1.0,16
-Clc1ccncc1,,0,0.2830437072143233,0.05028962611901,0.3333333333333333,20
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-CCCCCCCCC,,0,1.0,0.0,1.0,4
-BrCC=C,,,,,0.4,1
-[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)[n+](c2c1cccc2)[O-],,1,0.029098312658216444,0.9709016873417835,1.0,32
-c1ccc2c(c1)cc1c3c2cccc3C=C1,,1,0.0,1.0,1.0,7
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-NCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccc(cc2nc2c1ccc(c2)N=N#N)N=N#N,,1,0.13077644204257197,0.7858902246240947,0.9166666666666666,7
-ClCc1cccc2-c3c4c(-c12)cccc4ccc3,,1,0.26748427340487396,0.7325157265951261,1.0,17
-OCCN1CN(CCO)CN(C1)CCO,,0,0.41998877035373383,0.08001122964626614,0.5,12
-O/N=C/C1N(COCCC([N+](=O)[O-])(C)C)C=CN1C,,0,0.5909090909090909,0.0,0.5909090909090909,7
-CCCCCCCCCCC(=O)C(=O)c1ccccc1C(=O)O,,0,0.34185301313194544,0.02178335050441826,0.36363636363636365,47
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-COc1cc2C(=O)CCc2c2c1c1ccccc1cc2C,,1,0.2901232102327461,0.4598767897672539,0.75,7
-NCCc1c[nH]c2c1cccc2.Cl,,1,0.3958056545318981,0.5208610121347685,0.9166666666666666,131
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-O=C1NS(=O)(=O)c2c1cccc2,,0,0.5423348147105871,0.029093756717984233,0.5714285714285714,17
-[O-][N+](=O)c1c2[nH]c3c(c2cc(c1O)[N+](=O)[O-])cccc3,,1,0.0,0.7647058823529411,0.7647058823529411,8
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-OC[C@H]1O[C@@H](OCc2ccc(cc2)NS(=O)(=O)N(C)C)C[C@@H]([C@@H]([C@@H]1O)O)O,,0,0.4444444444444444,0.0,0.4444444444444444,3
-Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,,1,0.0,0.6666666666666666,0.6666666666666666,15
-CCCC[C@H](COC(=O)CCCCCCCCC(=O)OC[C@@H](CCCC)CC)CC,,0,0.907234886025768,0.0927651139742319,1.0,9
-O[C@@H]1C=Cc2c(C1)cc1c3c2ccc2c3c(cc1)ccc2,,1,0.0,1.0,1.0,6
-N#N=NCC1OC(O)C(C(C1O)O)O,,1,0.01854607055184083,0.3981205961148258,0.4166666666666667,18
-BrC1C(Cl)C(Br)C(C(C1Br)Br)Br,,,,,1.0,1
-CC(C(=O)NCc1ccccc1)NCc1ccccc1,,1,0.09373825258584556,0.3062617474141544,0.4,27
-COc1cc(/C=C/C(=O)OC2CCC34C(C2(C)C)CCC2C4(C3)CCC3(C2(C)CCC3C(CCC=C(C)C)C)C)ccc1O,,0,0.2670810252110078,0.018633260503277925,0.2857142857142857,15
-CN1CCC(=C2c3ccccc3C=Cc3c2cccc3)CC1,,0,0.25,0.0,0.25,5
-ClC(C1=C(Cl)C(=O)O[C@H]1O)Cl,,1,0.0,0.6153846153846154,0.6153846153846154,7
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-Cc1cc(=O)[nH]o1,,,,,0.16666666666666666,0
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-O=c1[nH]c(=O)[nH]c(=O)[nH]1,,0,0.6,0.0,0.6,2
-COc1ccc2c3c1C(=O)N(C)C(=O)c3ccc2,,1,0.10575289758937549,0.24718827888121278,0.35294117647058826,70
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-OCC1OC(OC23CCC4C(C2)(CC3=C)CCC2C4(C)CCCC2(C)C(=O)OC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O,,1,0.28647822765469827,0.6510217723453018,0.9375,3
-ClCc1cc2cccc3c2c2c1c1ccccc1cc2cc3,,1,0.06683324346287338,0.76650008987046,0.8333333333333334,25
-CCCCCCCCCCCCCC(=O)O,,0,1.0,0.0,1.0,12
-CC(C#N)C=C,,,,,0.2,0
-OS(=O)(=O)c1cc(ccc1/C=C/c1ccc(cc1S(=O)(=O)O)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1.[Na+].[Na+],,0,0.3633387192788502,0.09120673526660429,0.45454545454545453,9
-Clc1ccc(c(c1)N)N,,1,0.32970378175857623,0.3369628849080904,0.6666666666666666,6
-Cc1ccc2c3c1CCc3c1c(c2)c2ccccc2cc1,,1,0.04785202594291654,0.5992067975864951,0.6470588235294118,15
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-ClCCN([P@@](=O)(OCCC(=O)O)N)CCCl,,1,0.0,1.0,1.0,9
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-COS(=O)(=O)C(F)(F)F,,,,,0.375,1
-COc1cc(OC)[nH]c(=O)n1,,0,0.496500045799786,0.04895449965475944,0.5454545454545454,11
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-[O-][N+](=O)c1ccc(o1)/C(=N/O)/N,,1,0.0,1.0,1.0,62
-O=CN(N=O)C,,1,0.06297709923664123,0.38146734520780323,0.4444444444444444,7
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-[O-][N+](=O)c1cccc(c1C)C,,1,0.2892267549801796,0.4030809373275127,0.6923076923076923,14
-ClC(C#N)Cl,,,,,0.16666666666666666,0
-CC(=O)c1ccc(c(c1Cl)Cl)Cl,,0,0.3306191636355796,0.06938083636442038,0.4,35
-CNc1nc(C)c(c(n1)O)C,,0,0.5714285714285714,0.0,0.5714285714285714,2
-O=Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,,1,0.2069213244039894,0.43593581845315355,0.6428571428571429,40
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-COc1ccc2-c3nccc4c3c(C(=O)c2c1)c(OC)c(c4)OC,,1,0.0,0.8571428571428571,0.8571428571428571,3
-Oc1cccc2c1c1ccccc1c1c2cc2ccccc2c1,,1,0.2267999834698607,0.6620889054190281,0.8888888888888888,31
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-CCCCCCC(C(=O)OC[C@@H]1CO1)(C)C,,0,0.2930062885137073,0.0819937114862927,0.375,40
-Oc1nncc2c1cccc2,,0,0.5833333333333334,0.0,0.5833333333333334,2
-Cc1ccc(cc1)Cl,,0,0.31329545951056464,0.1867045404894354,0.5,250
-CCCCCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,,1,0.0,1.0,1.0,3
-ClCCN([P@]1(=O)OCCCN1CCCl)CCCl,,1,0.0,1.0,1.0,3
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-c1ccc2c(c1)c(OCC1CO1)ccc2,,1,0.0,1.0,1.0,8
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-OCCOCC,,0,0.5555555555555555,0.4444444444444444,1.0,4
-OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C,,1,0.0,0.8695652173913043,0.8695652173913043,8
-c1scc(n1)c1nc2c([nH]1)cccc2,1,0,0.1499651567944251,0.13574912891986063,0.2857142857142857,12
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-C1Cc2ccc3c4c2c(C1)cc1c4c2c(c3)CCCc2cc1,,1,0.059941149534943346,0.44005885046505666,0.5,189
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-O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C,,0,0.5277777777777778,0.0,0.5277777777777778,20
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-ON=C,,,,,0.2,0
-C/C=C(/C=O)\Cl,,1,0.0,1.0,1.0,6
-Fc1ccc2c(c1)cc1-c3cccc4c3c(-c1c2)ccc4,,1,0.0,0.9,0.9,15
-CCCCCCCCCCCC(=O)OCCS(=O)(=O)O.[Na+],,0,0.45584935373824426,0.04415064626175571,0.5,74
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-O=C[C@H]([C@H]([C@@H]([C@H](O)C)N)O)O.CNc1ccc(cc1)C(=O)C,,0,0.2959512775977442,0.23036451187593998,0.5263157894736842,8
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-[O-][N+](=O)c1cccc(c1C)/N=[N+](/c1cccc(c1C)[N+](=O)[O-])\[O-],,1,0.4411764705882353,0.5588235294117647,1.0,3
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-C=CC(=C)CCC=C(C)C,,0,0.3636363636363637,0.0,0.36363636363636365,10
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-OCC1OC(O)C(C(C1O)OP1(=NP(=NP(=N1)(OC1C(O)C(O)OC(C1O)CO)OC1C(O)C(O)OC(C1O)CO)(OC1C(O)C(O)OC(C1O)CO)OC1C(O)C(O)OC(C1O)CO)OC1C(O)C(O)OC(C1O)CO)O,,0,0.18410349808112877,0.14922983525220454,0.3333333333333333,22
-CCCCCN(CCCCO)N=O,,1,0.18360581647085408,0.725485092620055,0.9090909090909091,22
-[O-][N+](=O)c1ccc2c(c1)c1c(cc2[N+](=O)[O-])cccc1[N+](=O)[O-],,1,0.022943780077418017,0.977056219922582,1.0,79
-O=C([C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CS(=O)(=O)C(C)(C)C)Cc1ccccc1)N[C@H]([C@H]([C@H](C1CC1)O)O)CC1CCCCC1,,0,1.0,0.0,1.0,5
-COc1ccc(cc1)[C@H]1O[C@@H]1C(=O)c1ccccc1,,0,0.7607985914016205,0.23920140859837954,1.0,12
-[O-][N+](=O)c1cccc(c1C)N,,1,0.0,0.8,0.8,9
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-O1[C@@H]2[C@H]1c1cscc1-c1c2csc1,,1,0.0,0.4000000000000001,0.4,2
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-O=NN(C(=O)N)CCC(=O)O,,1,0.06118924138265136,0.5541953740019641,0.6153846153846154,19
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-OS(=O)(=O)c1cc(ccc1/C=C/c1ccc(cc1S(=O)(=O)O)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1,,0,0.3203859268880584,0.10818550168337016,0.42857142857142855,10
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-OC(=O)/C=C(\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C)/C,,,,,0.3,1
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-CN(/N=N/c1ccc(cc1)Br)C,,1,0.0,1.0,1.0,2
-Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C,,0,0.7272727272727273,0.0,0.7272727272727273,4
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-N#N=NCC(C(=O)O)NC(=O)OC(C)(C)C,,1,0.0,0.2631578947368421,0.2631578947368421,4
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-CN(c1ccc(cc1)C(=C1C=CC(=[N+](C)C)C=C1)c1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O)C,,0,0.6101484331060401,0.38985156689396,1.0,56
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-CC(=O)/C=C\c1ccccc1,,0,0.5185185185185186,0.48148148148148157,1.0,3
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-COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc2c1OCO2)C,,1,0.33124577238418657,0.43798499684658276,0.7692307692307693,38
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-[O-]Cl.[Na+],,,,,0.2,0
-Cc1cccc2c1ccc1c2ccc2c1cccc2,,1,0.18617943723272118,0.8138205627672789,1.0,43
-CC1OC(C)OC(OC(O1)C)C,,,,,0.25,1
-[O-][N+](=O)c1c(N)ccc2c1[nH]c1c2cccc1,,1,0.0,0.75,0.75,10
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-[O-][N+](=O)c1cccc2-c3c4c(-c12)ccc1c4c2c(c3)cccc2cc1,,1,0.027632134326218458,0.8890345323404482,0.9166666666666666,77
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-[O-][N+](=O)c1c2ccccc2c(c2c1cccc2)[N+](=O)[O-],,1,0.0645895745955662,0.7131882031822115,0.7777777777777778,14
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-C=O,,,,,0.0,0
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-[O-][N+](=O)c1cc2ccccc2c2c1cccc2[N+](=O)[O-],,1,0.022827844283243394,0.9771721557167566,1.0,87
-[N-]=[N+]=NC[C@H](C(=O)O)N,,0,0.2985744273488501,0.24688011810569535,0.5454545454545454,27
-Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,,0,0.3826759536666852,0.08607404633331477,0.46875,15
-O=C(C1c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C,,0,0.6209449779429496,0.3202314926452857,0.9411764705882353,3
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-N[C@H](C(=O)O)CSCCCl,,1,0.4670070892238267,0.5329929107761732,1.0,48
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-CCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCC,,1,0.0,0.9565217391304348,0.9565217391304348,9
-CS(=O)(=O)N1C2C1c1ccccc1-c1c2cccc1,,1,0.09525267298869998,0.5201319423959154,0.6153846153846154,152
-BrCCC(=O)N1CCN(CC1)C(=O)CCBr,,,,,0.2,0
-Fc1cc2cccnc2c2c1nccc2,,1,0.0,0.6923076923076923,0.6923076923076923,6
-O=c1cc(n(n1c1ccccc1)C)C,,1,0.22874054995938528,0.304592783373948,0.5333333333333333,23
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-CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC,,0,1.0,0.0,1.0,14
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-N#N=NCC(C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C,,1,0.0,0.3888888888888889,0.3888888888888889,2
-COc1cc(CNCC(COc2ccc3c(c2)ccc(n3)O)O)ccc1OC,,0,0.1758399769809456,0.14416002301905442,0.32,50
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-CCCCCCCCS(=O)[C@@H](Cc1ccc2c(c1)OCO2)C,,0,0.3046940333023178,0.11635859827662953,0.42105263157894735,17
-Cn1c(N)nc2c1cc1ccccc1n2,,1,0.1908433734939759,0.45621545003543584,0.6470588235294118,3
-CN(CCNC(=O)c1cccc2c1Nc1ccccc1O2)C,,1,0.09204108417406348,0.4579589158259365,0.55,24
-NC(=O)c1cccc(c1)[N+](=O)[O-],,1,0.0,0.8333333333333334,0.8333333333333334,5
-c1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,1.0,1.0,10
-CC(=O)Nc1c(O)cc2-c3c(-c4c2c1ccc4)cccc3,,1,0.0,0.6470588235294118,0.6470588235294118,2
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-C/C(=C\C)/C(=O)OC1CCN2C1C(=CC2)CO,,1,0.23835017434011085,0.26164982565988915,0.5,13
-CCOO,,0,0.125,0.125,0.25,2
-COC(=O)c1ccco1,,0,0.2646399296655118,0.13536007033448824,0.4,16
-COC(=O)Nc1[nH]c2c(n1)cc(cc2)OS(=O)(=O)c1ccc(cc1)F,,0,0.31461577225089143,0.18538422774910857,0.5,8
-Oc1ccccc1c1ccccc1O,,1,0.20117351215423304,0.798826487845767,1.0,12
-[O-][N+](=O)c1ccc(c(c1)C(=O)O)[N+](=O)[O-],,1,0.0,0.75,0.75,9
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-Clc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,,1,0.12058903033502598,0.729410969664974,0.85,8
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-COC(=O)C(NC(=O)C)CSCC(Br)C,,1,0.19075144508670522,0.8092485549132948,1.0,4
-CNc1ccc2c(c1)c1cc(O)ccc1cc2,,1,0.0,0.5833333333333334,0.5833333333333334,2
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-CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)O,,0,0.85,0.0,0.85,5
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-[O-][N+](=O)c1ccc2c(c1)c(C)ccc2,,1,0.044943434447477296,0.9550565655525227,1.0,40
-ClC(C1=C(Cl)C(=O)OC1O)Br,,1,0.0,0.5384615384615384,0.5384615384615384,2
-CCCCCCCCCCCCCCCCCC1=NCCN1CCO,,0,0.24983137480419101,0.01683529186247567,0.26666666666666666,44
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-ONc1ccc(cc1)Oc1ccccc1,,1,0.19218947633822875,0.4328105236617712,0.625,57
-[O-][n+]1c2ccc3c(c2cc2c1ccc1c2cccc1)cccc3,,1,0.0,0.75,0.75,5
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-[O-][N+](=O)c1ccccc1S(=O)(=O)O,,0,0.7692307692307693,0.0,0.7692307692307693,3
-CCCCC=C,,0,0.8571428571428571,0.0,0.8571428571428571,5
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-CC(=[N+]([O-])[O-])C,,,,,0.2857142857142857,1
-O=C1CCc2c1c1c(cc2)ccc2c1cccc2,,1,0.0,0.846153846153846,0.8461538461538461,2
-Oc1cc2OC3C(c2c2c1c(=O)c1c(o2)cccc1O)CCO3,,0,1.0,0.0,1.0,8
-OCN=N,,,,,0.1111111111111111,0
-CC[C@]1(OCCc2c1n(C)c1c2cccc1)CC(=O)O,,0,0.6086956521739131,0.0,0.6086956521739131,5
-OCCN(c1ccc2c(c1)cccc2)CCO,,1,0.11999767852496614,0.41846385993657226,0.5384615384615384,225
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-BrCCOC(=O)C=C,,0,0.43538414949984117,0.12017140605571443,0.5555555555555556,29
-c1ccc(cc1)N/N=N/c1ccccc1,,1,0.35000000000000003,0.65,1.0,2
-[O-][N+](=O)c1ccccc1C,,1,0.26283253496194275,0.46444019231078454,0.7272727272727273,24
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-ClCc1ccc(cc1)[N+](=O)[O-],,1,0.14217801506618885,0.6760038031156295,0.8181818181818182,5
-O=C(c1ccccc1C(=O)OC1CCCCC1)OC1CCCCC1,,0,0.642857142857143,0.0,0.6428571428571429,3
-FC(OC(C(F)(F)F)Cl)F,,,,,0.15384615384615385,0
-CCCCCCCCCC/C=C/[C@H]1CC(=O)OC1=O,,0,0.4743784523326743,0.05503331237320811,0.5294117647058824,56
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-CCC/C=N\O,,0,0.2222222222222222,0.0,0.2222222222222222,2
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-[O-][N+](=O)c1nccn1C,,1,0.0,0.4375,0.4375,7
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-OC[C@]12[C@@H](C=C(C(=O)[C@@H]1O)C)O[C@@H]1[C@]3([C@@]2(C)C[C@@H]1O)CO3,,0,1.0,0.0,1.0,3
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-CCOCCc1c(nc(n2c1ncn2)N)c1ccccc1,,,,,0.7,1
-[O-][N+](=O)c1c(nc2n1CCS2)c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.6842105263157895,0.6842105263157895,2
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-CCCC[C@H](COC(=O)CCCCC(=O)O)CC,,0,0.7857142857142856,0.0,0.7857142857142857,5
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-OC(=O)c1cccc(c1C)[N+](=O)[O-],,1,0.0,0.6,0.6,4
-CC([C@](C(=O)O)([C@H](O)C)O)C,,0,0.3076923076923077,0.0,0.3076923076923077,7
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-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,,0,0.5929708526632732,0.20702914733672692,0.8,9
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-C=CCn1c(=O)n(CC=C)c(=O)n(c1=O)CC=C,,,,,0.2,0
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-[O-][N+](=Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,,0,0.37691142030582725,0.3289709326353492,0.7058823529411765,4
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-[O-][N+](=O)c1c(C)cccc1[N+](=O)[O-],,1,0.18653770232925382,0.5634622976707461,0.75,8
-CCOCn1c(=O)n(cc(c1=O)F)C(=O)c1cccc(c1)C(=O)Oc1nc(ccc1C#N)OC(=O)c1ccccc1,,,,,0.7714285714285715,1
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-CCCCCCCCCCCCCCCCCC(=O)O.[Li+],,0,0.875,0.0,0.875,10
-CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,,,,,0.4782608695652174,1
-OC(=O)COc1ccc(cc1Cl)Cl.OCCNCCO,,0,0.7333333333333333,0.0,0.7333333333333333,4
-O=C1C=C/C(=N/C(=O)C)/C=C1,,0,0.6781372347001854,0.32186276529981456,1.0,9
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-CCCCC(C(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CC(CCCCC(CC(C(N)C)O)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C,,0,1.0,0.0,1.0,4
-COC(=O)[C@@]12O[C@@]2(C)[C@](NC1=O)(O)C(C)C,,1,0.08344627436510585,0.6224360785760708,0.7058823529411765,6
-CCn1nc(C(=O)O)c(=O)c2c1cc1OCOc1c2,,,,,0.391304347826087,1
-Br/C=C(\c1ccc(cc1Cl)Cl)/OP(=O)(OC)OC,,0,1.0,0.0,1.0,4
-OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+],,0,0.6695797687972957,0.2589916597741329,0.9285714285714286,22
-C[C@@H]1CCc2c1ccc1c2ccc2c1cccc2,,1,0.3120567375886525,0.3754432624113475,0.6875,2
-CC(N/C(=N\C(C)C)/OCc1ccc(cc1)[N+](=O)[O-])C,,1,0.05925602055908358,0.2740773127742498,0.3333333333333333,268
-[O-][N+](=O)c1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,,1,0.0,0.7727272727272727,0.7727272727272727,7
-CC[C@H](OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,,1,0.0,0.7,0.7,7
-Nc1cn[nH]c(=O)c1Cl,,0,0.31519699812382745,0.14634146341463417,0.46153846153846156,3
-[O-][N+](=O)c1ccc(o1)c1cscn1,,1,0.0,0.5882352941176471,0.5882352941176471,4
-Cc1c(N)cccc1N=Nc1cccc(c1C)N,,1,0.0,0.5714285714285714,0.5714285714285714,7
-Br/C=C/c1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O,,0,0.7625459699662888,0.2374540300337113,1.0,15
-COc1c(O)c2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3,,1,0.0,0.7407407407407407,0.7407407407407407,3
-CCCCN(C[C@H](C1=CC(=[N+]=[N-])C(=O)C=C1)O)N=O,,1,0.018756158614671416,0.7085165686580559,0.7272727272727273,35
-N#Cc1cc(c2ccncc2)c([nH]c1=O)C,,0,0.406301824212272,0.14925373134328357,0.5555555555555556,3
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-[O-][N+](=O)c1cc2c3cc(nc(c3[nH]c2c(c1)[N+](=O)[O-])C)[N+](=O)[O-],,1,0.03894939036257413,0.6110506096374259,0.65,124
-CCOC(C(=O)C(O)O)C,,,,,0.2,0
-[O-][N+](=O)c1nc2c(n1C)cccc2,,1,0.0,0.5833333333333334,0.5833333333333334,2
-N#Cc1ccc(cc1)CC(=NNC(=O)Nc1ccc(cc1)OC(F)(F)F)c1cccc(c1)C(F)(F)F,,0,0.4736842105263158,0.0,0.47368421052631576,9
-Cn1cccc1,,0,0.4498839907192576,0.05011600928074247,0.5,7
-Nc1ccc(cc1)N=Nc1cccc(c1N)N,,1,0.0,0.7,0.7,4
-[O-][N+](=O)c1cc(ccc1c1ccccc1[N+](=O)[O-])[N+](=O)[O-],,1,0.013343075896686468,0.8957478331942225,0.9090909090909091,65
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-O=C1c2ccccc2C(=O)c2c1ccc(c2N)C,,1,0.0831973898858075,0.5168026101141924,0.6,7
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-[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,,1,0.023843442271133036,0.9761565577288669,1.0,92
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-[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])I,,1,0.2709677419354839,0.2744868035190616,0.5454545454545454,2
-[Na]OS(=O)(=O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1,,0,0.5909090909090909,0.0,0.5909090909090909,2
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-CCCCCCCCCCCCCCCCCCO,,0,1.0,0.0,1.0,6
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-[O-][N+](=O)c1ccccc1c1ccccc1,,1,0.026220997296793766,0.973779002703206,1.0,104
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-[O-][N+](=O)c1ccc(cc1)SSc1ccc(cc1)[N+](=O)[O-],,1,0.20117044623262617,0.42382955376737375,0.625,3
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-O=Cc1ccc2c3c1ccc1c3c(cc2)ccc1,,0,0.5454545454545454,0.0,0.5454545454545454,2
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-[O-][N+](=O)c1ccc2c(c1)cc(c1c2cc(cc1)[N+](=O)[O-])[N+](=O)[O-],,1,0.01172923110994001,0.9882707688900599,1.0,72
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-CCSCCSP(=O)(OC)OC,,0,0.36840213671695854,0.25659786328304146,0.625,9
-CCCCCCCCCCCC=C,,0,1.0,0.0,1.0,5
-Cc1ccc2c3c1CCc3c1c(-c3ccccc3C3C1N3)c2,,1,0.0,1.0,1.0,11
-CC(C(CCl)Br)Br,,1,0.22213911742707554,0.7778608825729244,1.0,7
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-O=C(c1ccc(c(c1)Cl)Cl)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1ccc(c(c1)Cl)Cl,,1,0.0,0.8846153846153846,0.8846153846153846,7
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-CCCCOCC=O,,0,0.39258791981137126,0.06195753473408327,0.45454545454545453,38
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