diff options
| author | Christoph Helma <helma@in-silico.ch> | 2021-03-08 17:41:26 +0100 |
|---|---|---|
| committer | Christoph Helma <helma@in-silico.ch> | 2021-03-08 17:41:26 +0100 |
| commit | 08e5768e9a446db8ab95152d2e9403a0e635ec63 (patch) | |
| tree | 6f4486c6bfd84b69febcb9d3a4d9de8fee1b1a26 /models/mutagenicity-mp2d/crossvalidation/2/test/predictions | |
| parent | a29eb3e38414cd252850c9c4fb356f8b2bef6fb4 (diff) | |
cdk predictions fixed
Diffstat (limited to 'models/mutagenicity-mp2d/crossvalidation/2/test/predictions')
| -rw-r--r-- | models/mutagenicity-mp2d/crossvalidation/2/test/predictions | 1646 |
1 files changed, 823 insertions, 823 deletions
diff --git a/models/mutagenicity-mp2d/crossvalidation/2/test/predictions b/models/mutagenicity-mp2d/crossvalidation/2/test/predictions index a153bc5..8e1122a 100644 --- a/models/mutagenicity-mp2d/crossvalidation/2/test/predictions +++ b/models/mutagenicity-mp2d/crossvalidation/2/test/predictions @@ -1,831 +1,831 @@ -FC(C(C(F)(F)F)F)F,,,,,0.25,1 -N#CCC[C@](C#N)(CBr)Br,,0,0.21133004926108376,0.08866995073891626,0.3,3 -OC(=O)C(Cl)(Cl)Cl,,,,,0.8,1 -COc1ccc2c(c1)ccc(c2)C(C(=O)O)C,,1,0.41753143408719195,0.5824685659128079,1.0,105 -COc1c(O)c2N(CCc2c2c1[nH]c(c2)C(=O)N1CC2C3(C1=CC(=O)c1c3c(C)c[nH]1)C2)C(=O)c1cc2c([nH]1)c(OC)c(c1c2CCN1C(=O)N)O,,,,,1.0,1 -N#Cc1ccc(cc1)C1(C)OC1,,1,0.0,0.5454545454545454,0.5454545454545454,2 -[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2CCCC3)ccc1,,1,0.0708082678760168,0.7958583987906499,0.8666666666666667,51 -c1ccc2c(-c3ccccc3[C@@H]3[C@H]2N3)c1,,1,0.0,1.0,1.0,17 -[O-][N+](=O)c1ccc2-c3cc4CCc5c(-c4cc3CCc2c1)cccc5,,1,0.04731701149867332,0.8757599115782497,0.9230769230769231,17 -CC(=O)OC12CCC3[C@@](C1)(CC2=C)CCC1[C@@]3(C)CCC[C@@]1(C)C(=O)O,,0,0.46497006905365484,0.2550299309463451,0.72,6 -CC1CCCC(=O)CCCCCc2c(C(=O)O1)c(O)cc(c2)O,,0,0.7272727272727273,0.0,0.7272727272727273,3 -CCCON(C(=O)c1ccccc1)OC(=O)C,,1,0.0,0.8125,0.8125,12 -O[C@H]1O[C@@H](O)[C@]2([C@H](C1)[C@@H](C)C[C@@H]1[C@H](C2)C(=C)C(=O)O1)C,,0,0.4102564102564102,0.2564102564102564,0.6666666666666666,5 -CCOc1ccccc1OC[C@@H]1CNCCO1.Cl,,1,0.4264015169765995,0.502169911594829,0.9285714285714286,31 -CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,,0,0.5161290322580645,0.0,0.5161290322580645,5 -CCC(C1NC(=O)C(=C1O)C(=O)C)C,,,,,0.21428571428571427,1 -OC(=O)[C@@H]1[C@H](C(=O)O)[C@]2(C([C@]1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl,,0,0.38461538461538464,0.0,0.38461538461538464,6 -Clc1ccc(c(c1)Cl)COC(=O)c1cccc2c1nccc2,,0,0.3909372643433468,0.2757294023233199,0.6666666666666666,78 -BrCc1c2ccc3c4c2c2c5c1cccc5ccc2cc4ccc3,,1,0.0,0.8888888888888888,0.8888888888888888,8 -[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)Cl,,1,0.19671532846715328,0.5032846715328466,0.7,4 -O=c1oc(c(o1)CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(c1n2[C@H](C)S1)C(=O)O)C,,1,0.4654295515420004,0.5345704484579996,1.0,10 -O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)C)Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C,,1,0.0,0.5652173913043478,0.5652173913043478,2 -COC(=O)/C(=C\c1ccc(o1)[N+](=O)[O-])/[N+](=O)[O-],,1,0.3411497730711044,0.6588502269288956,1.0,5 -OCCCCCl,,0,0.39466982762878444,0.1767587437997869,0.5714285714285714,23 -O=NN(C(=O)C(C(C)C)NC(=O)C)CC(=O)O,,1,0.0,1.0,1.0,2 -COC1=CC(=O)c2c(C1=O)nc(c1c2nc2-c1c[nH]cc2)C,,1,0.0,0.7727272727272727,0.7727272727272727,5 -[O-][N+](=O)NC(=N)NC,1,1,0.0,0.38461538461538464,0.38461538461538464,7 -CCNc1snc2c1cccc2,,0,0.6428571428571429,0.0,0.6428571428571429,7 -Clc1cc(C)c2c(c1)c(=O)n1c(n2)c(Cl)ccc1,,0,0.5022133753680155,0.1341502609956209,0.6363636363636364,11 -COc1cc(F)ccc1[N+](=O)[O-],,1,0.0,0.5714285714285714,0.5714285714285714,2 -Cc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(O)c(cc2c1cccc2)C(=O)O,,0,0.9565217391304348,0.0,0.9565217391304348,2 -CCCCOC(=O)C=C,,0,0.9,0.0,0.9,7 -[O-][N+](=Nc1ccc(c(c1)[N+](=O)[O-])C)c1ccc(c(c1)[N+](=O)[O-])C,,1,0.2806603773584906,0.7193396226415094,1.0,5 -N[C@@H](C(=O)O)Cc1ccc(cc1)F,,0,0.6363636363636364,0.0,0.6363636363636364,3 -O=c1oc2cccc(c2cc1[C@@H]1CCc2c(C1)cccc2)O,,0,0.2903225806451613,0.0,0.2903225806451613,6 -CCCCO,,0,0.8333333333333334,0.0,0.8333333333333334,8 -[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1o2)[N+](=O)[O-],,1,0.0,0.8333333333333334,0.8333333333333334,5 -CCCN(C(=O)N)CCOc1c(Cl)cc(cc1Cl)Cl,,0,0.6842105263157895,0.0,0.6842105263157895,6 -c1cc(cc(c1)c1ccccc1)c1ccccc1,,1,0.15748642358417378,0.8425135764158262,1.0,26 -COc1cc2oc(c3ccc(cc3)O)c(c(=O)c2cc1OC)O,,1,0.22983134118210954,0.4065322951815268,0.6363636363636364,5 -COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O)O,,1,0.29548055945831847,0.5616622976845386,0.8571428571428571,14 -CCOS(=O)(=O)c1ccccc1,,1,0.0,0.6363636363636364,0.6363636363636364,2 -CCN(c1ccccc1)Cc1ccccc1,,1,0.1997362435670501,0.33872529489448827,0.5384615384615384,69 -O=C(C1OC1c1ccccc1)c1ccc(cc1)c1ccccc1,,0,0.6426726920593931,0.35732730794060685,1.0,11 -NC(=N)c1c(F)c(F)ccc1C(F)(F)F,,0,0.48189618098883974,0.05143715234449356,0.5333333333333333,7 -N#Cc1ccc(cc1)[C@]1(C)OC1,,1,0.0,0.5454545454545454,0.5454545454545454,2 -Cc1ccc2c(c1C)c1ccccc1cc2,,1,0.06398891966759002,0.6360110803324098,0.7,13 -ClCCBr,,1,0.10322580645161289,0.18248847926267278,0.2857142857142857,5 -O(CC1CCC2C(C1)O2)CC1CCC2C(C1)O2,,0,0.31384493006189396,0.08615506993810607,0.4,24 -CCc1nn(c(c1Cl)C(=O)N)C,,0,0.5,0.0,0.5,2 -COC(=O)C(NC(=O)C)CSCC(Br)C,,1,0.19075144508670522,0.8092485549132948,1.0,4 -CC(=O)OCc1c2ccccc2cc2c1ccc1c2cccc1,,1,0.0,0.9230769230769231,0.9230769230769231,8 -CC(N1C(=O)c2ccccc2[N-]S1(=O)=O)C.[Na+],,0,0.9285714285714287,0.0,0.9285714285714286,2 -N#C/C(=C\C(C(C(c1ccc(cc1)F)C#N)c1ccccc1)C)/c1ccc(cc1)F,,0,0.3794466403162055,0.34782608695652173,0.7272727272727273,2 -O=C(OC(C)(C)C)N/N=C/C1=CN(O)c2c(N1O)cccc2,,1,0.0,0.5,0.5,2 -O=NN(Cc1ccc(cc1)C(=O)O)C,,1,0.29076717636364907,0.2925661569696843,0.5833333333333334,49 -Cc1ccc2c(c1)nn[nH]2,,1,0.25751231823596493,0.2879422272185804,0.5454545454545454,92 -CCc1nc2c(nc1CC)ccc(c2C)NC,,1,0.0,0.6666666666666666,0.6666666666666666,4 -O1C=CC2C(C=C1)O2,,1,0.125,0.1607142857142857,0.2857142857142857,2 -O=C1NC(=O)C(=C(Cl)Cl)C1,,1,0.0,0.46153846153846156,0.46153846153846156,2 -OCc1c(N)cccc1[N+](=O)[O-],,1,0.37646402677077534,0.441717791411043,0.8181818181818182,5 -CC(OC(=O)COc1ccc(cc1Cl)Cl)C,,0,0.6875,0.0,0.6875,3 -OC(=O)CC(C1CCCS(=O)(=O)C1)CC(=O)O,,0,0.36363636363636365,0.0,0.36363636363636365,3 -ClC(=O)c1ccccc1Cl,,1,0.21372912801484228,0.513543599257885,0.7272727272727273,3 -COP(=O)(O/C(=C\C(=O)O[C@H](c1ccccc1)C)/C)OC,,1,0.09195402298850575,0.24137931034482754,0.3333333333333333,3 -Oc1ccc2c(c1)c1c(cc2)ccc2c1n(C)c(n2)C,,1,0.0,0.7777777777777778,0.7777777777777778,3 -CC(=O)c1ccc(c(c1Cl)Cl)Cl,,0,0.34042948187304845,0.05957051812695163,0.4,41 -CC(Oc1ccc2c(c1)occ(c2=O)c1ccccc1)C,,1,0.24971686926518252,0.31278313073481756,0.5625,55 -Clc1ccc(c(c1)N)Cl,,1,0.20833333333333334,0.45833333333333337,0.6666666666666666,3 -O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1c2cc(C)c2c1cccc2,,1,0.09577022544967895,0.9042297745503212,1.0,35 -CCOc1ccc(cc1)N=[N+](c1ccc(cc1)OCC)[O-],,1,0.36767676767676766,0.6323232323232323,1.0,4 -OC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,,0,0.5931103748923983,0.059063538151079974,0.6521739130434783,16 -CCCCCCCCCCCCCCCCCCN,,0,0.84,0.15999999999999998,1.0,5 -ONc1ncnc2c1nc[nH]2,,1,0.0,1.0,1.0,4 -CNC(=O)Nc1ccc(cc1)C(C)C,,0,0.4167296748776315,0.19865494050698398,0.6153846153846154,3 -CC(=O)ON(c1ccccc1C)C(=O)C,,1,0.0,0.5882352941176471,0.5882352941176471,3 -ClCCN(c1ccc(c2c1cc(o2)[N+](=O)[O-])OC)CCCl,,1,0.0,0.6363636363636364,0.6363636363636364,2 -c1ccc2c(c1)cnnc2,,0,0.5555555555555556,0.0,0.5555555555555556,3 -CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,,0,0.4,0.0,0.4,3 -OC(=O)[C@H](Oc1ccc(cc1C)Cl)C,,0,0.5625,0.0,0.5625,2 -O=C1CCCCCO1,,0,1.0,0.0,1.0,7 +CCc1cc(cc(c1c1c(O)n2n(c1=O)CCOCC2)CC)C(=O)O,,,,,0.4444444444444444,1 +OC[C@H]1O[C@@H](O[C@H]([C@H](C(=O)N[C@@H]([C@@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCCN=C(N)N)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)OC(=O)N)O,,1,0.09948276036169172,0.8498843282459032,0.9493670886075949,10 +ClCCC(=O)N(c1snc2c1cccc2)C,,0,0.5011577478195304,0.22106447440269184,0.7222222222222222,7 +CNCCS(=O)(=O)O,,,,,0.2222222222222222,1 +Nc1cccc2c1snc2,,1,0.09437205650699834,0.477056514921573,0.5714285714285714,97 +COc1nc2c(CBr)cccc2nc1OC,,1,0.15555598144972851,0.34444401855027146,0.5,18 +ClCCN(C(=O)NCCS(=O)(=O)N(C)C)N=O,,1,0.0,0.5625,0.5625,12 +Cn1ncc(c(c1=O)Cl)N,,0,0.31868131868131866,0.14285714285714285,0.46153846153846156,3 +OCC1OC(C(C1O)O)n1cnc2c1nc(nc2N)c1cccc(c1)[N+](=O)[O-],,1,0.0,0.9230769230769231,0.9230769230769231,3 +O=CN[C@H]1CC[C@@H](O[C@@H]1C)OC1CCC[C@H](CC)OC(=O)C[C@@H]2C(=C[C@@H]3[C@H]2C=C([C@H]2[C@H]3C[C@@H](C2)OC2O[C@@H](C)[C@@H]([C@H]([C@H]2OC)OCC)OC)C)C(=O)[C@@H]1C,,0,0.8163265306122449,0.0,0.8163265306122449,3 +OC(=O)[C@H](O)C.[Na+],,0,0.8333333333333335,0.0,0.8333333333333334,2 +CCn1cc(C(=O)O)c(=O)c2c1nc(C)cc2,,1,0.04834947148577818,0.3916505285142218,0.44,8 +OCCOC(=O)C=C,,0,0.75,0.0,0.75,2 +OC(C(F)(F)F)C(F)(F)F,,,,,0.16666666666666666,0 +OC(=O)c1ccccc1O,,0,0.8888888888888888,0.0,0.8888888888888888,4 +O[C@@H]1[C@@H]2C[C@@]34[C@@H]5[C@H]1[C@@]1(C(=C2O)C(=O)c2c(C1=O)c(O)c(cc2O)C)C[C@@H]([C@H]5O)C(=C3C(=O)c1c(C4=O)c(O)c(cc1O)C)O,,0,0.782608695652174,0.0,0.782608695652174,3 +[O-][N+](=O)c1cnc(n1C)C(c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)O,,0,0.5807200929152149,0.2764227642276423,0.8571428571428571,3 +NNc1nnc(c2c1cccc2)NN,,1,0.0,0.7,0.7,2 +CN(N)C,,,,,0.16666666666666666,0 +OC1C=Cc2c(C1O)ccc1c2cccn1,,1,0.17638353803597853,0.45519540933244257,0.631578947368421,7 +C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CO,,0,0.5454545454545454,0.0,0.5454545454545454,2 +CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,,1,0.20924026731675957,0.3697071011042931,0.5789473684210527,7 +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 +CCCC(=O)OCC,,0,0.6363636363636364,0.0,0.6363636363636364,3 +CCCCCCCCCCCCCCCC(=O)OCC1(O)CC23CC1CCC3C1(C(CC2)c2ccoc2C=C1)C,,0,0.2903225806451613,0.0,0.2903225806451613,19 +CCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCCCC/C=C/CCCCCCCC,,0,0.6666666666666666,0.0,0.6666666666666666,3 +CCOC1=CC(c2ccccc2)(c2ccccc2)N(c2c1cccc2)O,,0,0.38095238095238093,0.0,0.38095238095238093,4 +ONc1ccccc1c1ccccc1,,1,0.20930232558139533,0.7906976744186046,1.0,4 +Nc1cc(N)c(cc1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O)/N=N/c1ccc(cc1)S(=O)(=O)O,,1,0.0,1.0,1.0,4 +CNC(=O)NO,,0,0.26293993218708495,0.1656314963843436,0.42857142857142855,11 +O=Nc1cc2OCOc2cc1O,,0,0.35521101113967446,0.061455655526992295,0.4166666666666667,5 +C=CC(=O)OCCOCCOC(=O)C=C,,0,0.75,0.0,0.75,2 +NCC(=O)O.Cl,,0,0.8000000000000002,0.0,0.8,8 +O=C(c1ccccc1C(=O)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F)NC(CS(=O)(=O)C)(C)C,,0,0.47625129616119805,0.3858176693560433,0.8620689655172413,4 +O=CC(=O)C,,1,0.11851851851851851,0.2148148148148148,0.3333333333333333,5 +CC/C(=C(\c1ccc(cc1)O)/CC)/c1ccc(cc1)O,,0,0.44159818347832824,0.12983038795024318,0.5714285714285714,69 +ClC([C@H]1OC1)(Cl)Cl,,1,0.0,0.2857142857142857,0.2857142857142857,13 +Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)CC(SCC)C)\CC,,0,0.2867209865668355,0.23179753195168298,0.5185185185185185,3 +c1cc(cc(c1)c1ccccc1)c1ccccc1,,1,0.16799999999999998,0.832,1.0,24 +[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)C(=O)O)cccc1,,1,0.0,0.7391304347826086,0.7391304347826086,3 +NC(=N)c1ccc2c(c1)[nH]c(c2)C(=N)N,,0,0.6,0.0,0.6,2 +CCOP(=S)(Oc1ccc(cc1)S(=O)C)OCC,,0,0.29515380206150166,0.14929064238294282,0.4444444444444444,13 +ON=C1CCCCC1,,0,0.2222222222222222,0.0,0.2222222222222222,2 +COc1ccc(cc1)N=O,,1,0.172145685672442,0.37330885978210343,0.5454545454545454,96 +c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)cc2,,1,0.06008781099728203,0.9399121890027179,1.0,73 +ONc1ccc(cc1)N=O,,1,0.04714505210885889,0.4074004024365957,0.45454545454545453,42 +CC[C@@H](CN)O,,1,0.1691275167785235,0.2058724832214765,0.375,6 +O=NN1CCN([C@H](C1)C)N=O,,1,0.0,0.7500000000000001,0.75,2 +CC(=O)OCc1ccc2c3c1ccc1c3c(cc2)ccc1,,1,0.07169578094428565,0.6425899333414287,0.7142857142857143,9 +Nc1ccc2c3c1-c1ccccc1-c3ccc2,,1,0.08575976993786268,0.9142402300621373,1.0,27 +Cc1c(NC)ccc2c1nccn2,,1,0.0,0.6666666666666666,0.6666666666666666,4 +c1ccc2c(c1)c1ccc3c4c1c(c2)Cc4ccc3,,1,0.055404402671283694,0.722373375106494,0.7777777777777778,17 +CSCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O,,0,0.7619047619047619,0.0,0.7619047619047619,4 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-CCCCCCCCC(CCC(CC(C(C(CC(=O)OC)Cl)Cl)Cl)Cl)Cl,,0,0.3396937113765489,0.028727341255030014,0.3684210526315789,27 -O=Nc1ccc2c(c1)cccc2,,1,0.0,0.875,0.875,4 -COC1=CC(=O)C(=O)C(=C1)C(C)(C)C,,0,0.3302921746586141,0.13124628687984746,0.46153846153846156,12 -CCCCCN(C(=O)[C@@H](NC(=O)c1ccc(c(c1)Cl)Cl)CCC(=O)O)CCCOC,,0,1.0,0.0,1.0,13 -O=C1NC(=O)C(N1)(c1ccc(cc1)O)c1ccccc1,,0,1.0,0.0,1.0,2 -Nc1cccc2c1-c1ccccc1C2,,1,0.20606060606060606,0.4606060606060606,0.6666666666666666,6 -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,,0,0.43333333333333335,0.0,0.43333333333333335,6 -O=C(Nc1ccccc1)N[C@@H]1CCCC[C@H]1C,,0,0.42686623880850466,0.03980042785816199,0.4666666666666667,20 -CN1CCN(CC1)c1c(F)cc2c3c1OCN(n3cc(c2=O)C(=O)O)C,,1,0.20532472705228105,0.31080430520578345,0.5161290322580645,16 -ClCC(Cl)(Cl)Cl,,,,,0.2,0 -CN(Cc1ccccc1)C,,0,0.1928972208911081,0.1707391427452555,0.36363636363636365,43 -CC1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2,,1,0.0,0.7142857142857143,0.7142857142857143,8 -O=C(C(Br)(C)C)NCc1ccccc1,,1,0.1382471983897057,0.32329126314875584,0.46153846153846156,32 -COP(=O)(SC)OC,,1,0.13561711425953335,0.19771621907379994,0.3333333333333333,7 -Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1cc(O)c(c(c1)O)O,,1,0.3434229657850662,0.5899103675482672,0.9333333333333333,4 -ClC(Br)Br,,,,,0.0,0 -O=NN(Cc1ccc(cc1)Br)C,,1,0.0,0.8333333333333335,0.8333333333333334,4 -CCCCCCC(=O)O[C@@]1(C#C)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12,,0,1.0,0.0,1.0,8 -CCc1ccc(nc1)C,,0,0.4537455498385279,0.12958778349480546,0.5833333333333334,11 -CCCCCCOC(=O)C=C,,0,1.0,0.0,1.0,7 -CP1(C)NP(C)(C)NP(N1)(C)C,,,,,0.0,0 -ClC(=O)c1ccccc1,,1,0.14015697581291048,0.6931763575204231,0.8333333333333334,5 -CN(c1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)N(C)C)C,,1,0.0,0.6153846153846154,0.6153846153846154,2 -COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1cncc2)C,,1,0.0,0.7727272727272727,0.7727272727272727,5 -[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccc(cc1)[N+](=O)[O-])/sn2C(=O)c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.9090909090909091,0.9090909090909091,4 -Nc1nc2c(n1C)c(C)cc1c2nccn1,,1,0.0,0.7857142857142857,0.7857142857142857,11 -COc1cc(CNC(=O)C(Br)C)ccc1OC,,1,0.0,1.0,1.0,9 -CC(=C)C,,0,0.20535714285714285,0.08035714285714285,0.2857142857142857,4 -OCC=C,,1,0.0,0.2857142857142857,0.2857142857142857,3 -[O-][N+](=O)c1ccc2c(c1)nc(n2Cc1ccccc1)/C=N/OCc1ccccc1[N+](=O)[O-],,0,0.49792531120331956,0.2520746887966805,0.75,3 -Nc1ccc2c(c1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1cc(c3c(c1N)cccc3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O,,1,0.31773630343166764,0.40226369656833233,0.72,6 -ClC[C@H]1CO1,,1,0.0,0.3333333333333333,0.3333333333333333,22 -Clc1ccc2-n3cnnc3CN=C(c2c1)c1ccccc1,,0,0.49759130290585457,0.11110434926805852,0.6086956521739131,14 -OC(COc1ccc(cc1C(=O)C)NC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O)CNC(C)(C)C,,0,0.8764227642276423,0.12357723577235773,1.0,9 -ClC(C1=C(Cl)C(=O)OC1O)Br,,1,0.0,0.5384615384615384,0.5384615384615384,2 -[O-][N+](=O)c1cccc(c1N)C,,1,0.21915875087250763,0.5308412491274922,0.75,14 -Cc1ccc(c2c1c1ccccc1[nH]2)C,,1,0.0,0.7142857142857143,0.7142857142857143,5 -NCCNCCNCCNCCN,,0,0.5975609756097561,0.4024390243902439,1.0,5 -NNS(=O)(=O)c1ccc(cc1)C,,0,0.24329917717639515,0.18527225139503334,0.42857142857142855,54 -CCC(C(N(C(=O)C(C(C)C)NC(=O)C(N(C)C)C(C)C)C)C(CC(=O)N1CCCC1C(C(C(=O)NC(c1nccs1)Cc1ccccc1)C)OC)OC)C,,,,,0.18181818181818182,0 -CC(=O)NNc1ccccc1,,1,0.12523762199627958,0.4580957113370537,0.5833333333333334,11 -O=Nc1ccc(cc1)O,,0,0.26745364078014516,0.23254635921985486,0.5,86 -[N-]=[N+]=Nc1ccc(c(c1)[N+](=O)[O-])F,,1,0.051553214183264535,0.5734467858167355,0.625,19 -O=N/N=C/1\NCCN1Cc1ccc(nc1)Cl,,0,0.2911280801870595,0.06887191981294045,0.36,4 -COC(=O)c1oc(c(c1Cl)Cl)[N+](=O)[O-],,1,0.1763372988394052,0.42366270116059473,0.6,14 -O=C(c1ccccc1)c1ccccc1,,1,0.26948555407314306,0.3971811125935235,0.6666666666666666,100 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-[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCC,,1,0.0,0.7222222222222222,0.7222222222222222,8 -Fc1ccc2c(c1)sc(n2)C(=O)C,,1,0.20496624287205045,0.23253375712794952,0.4375,5 -COc1ccc(cc1)[Se]c1ccc(cc1)OC,,1,0.18119039376670018,0.26325405067774416,0.4444444444444444,91 -N#CSCSC#N,,,,,0.15384615384615385,0 -Oc1ccc(c2c1C(=O)c1c(Cl)ccc(c1C2=O)O)Cl,,1,0.18258419353357905,0.2789542680048825,0.46153846153846156,74 -[O-][N+](=O)c1cc2cccc(c2c2c1cccc2)[N+](=O)[O-],,1,0.02456795981517057,0.9754320401848293,1.0,92 -Cn1nc(c(c1)C(=O)Nc1cccc2c1[C@H]1CC[C@@H]2[C@H]1C(O)(C)C)C(F)F,,0,1.0,0.0,1.0,3 -ClCc1cccc(c1)[N+](=O)[O-],,0,0.47197228430109783,0.34620953388072045,0.8181818181818182,10 -CCCCN(C(=O)N)N=O,,1,0.0,0.9090909090909091,0.9090909090909091,3 -Nc1ccc2c(c1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(N)ccc3c1c(O)cc(c3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O,,0,0.576271186440678,0.42372881355932196,1.0,3 -O=c1ccc(c[nH]1)C(F)(F)F,,0,0.3897878613583747,0.0717506001800869,0.46153846153846156,11 -ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@@H]1[C@H]2[C@H]2C[C@@H]1C=C2)(Cl)Cl)Cl,,0,0.4615384615384616,0.0,0.46153846153846156,6 -COC(=O)C(Cc1ccc(cc1)Cl)N,,0,0.23369593720427637,0.08209353647993413,0.3157894736842105,43 -OC(=O)Cn1cncn1,,0,0.38461538461538464,0.0,0.38461538461538464,6 -SCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O,,0,1.0,0.0,1.0,4 -CC(=O)OCc1ccc(cc1)/N=N/c1ccc(cc1)COC(=O)C,,1,0.15431641348647646,0.8456835865135235,1.0,6 -c1cc2cc3ccc4c(c3c3c2c(c1)[C@H]1O[C@@H]31)cccc4,,1,0.0,1.0,1.0,20 -BrC[C@H]([C@@H]([C@@H]([C@H](CBr)O)O)O)O,,1,0.09797822706065319,0.9020217729393468,1.0,6 -OCC(CNC(=O)c1c(I)c(N(C(=O)C)CC(CN(c2c(I)c(C(=O)NCC(CO)O)c(c(c2I)C(=O)NCC(CO)O)I)C(=O)C)O)c(c(c1I)C(=O)NCC(CO)O)I)O,,0,1.0,0.0,1.0,2 -C=CN1CCCC1=O,,,,,0.25,1 -CCOP(=O)(N1C2C1c1ccccc1-c1c2cccc1)OCC,,1,0.1613064981602039,0.8386935018397961,1.0,120 -[O-][N+](=O)c1ccc2c3c1ccc1c3c([C@H]3[C@@H]2O3)ccc1,,1,0.023373435759263234,0.7266265642407368,0.75,36 -[O-][N+](=O)c1ccc(o1)/C=N/n1c(=O)cc(cc1c1ccccc1)c1ccccc1,,1,0.004579101968592609,0.3525637551742646,0.35714285714285715,64 -Clc1c(Cl)c(Cl)c(c2c1cccc2)Cl,,1,0.22508009939063303,0.27491990060936694,0.5,56 -O=c1ccoc(c1O)C,,0,0.2221760797342193,0.13496677740863788,0.35714285714285715,3 -OS(=O)(=O)c1cc2ccc(c(c2c(c1)S(=O)(=O)O)/N=N/c1ccc(cc1C)c1ccc(c(c1)C)/N=N/c1ccc(cc1)OS(=O)(=O)c1ccc(cc1)C)O.[Na+].[Na+],,0,0.5483870967741935,0.0,0.5483870967741935,2 -O[C@H]1C=C2c3c([C@@H]1O)cccc3-c1c2cc2ccccc2c1,,1,0.08586597973882874,0.6509761255243292,0.7368421052631579,8 -Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1,,0,0.6666666666666666,0.0,0.6666666666666666,2 -CCCCC(COC(=O)COc1ccc(cc1Cl)Cl)CC,,0,1.0,0.0,1.0,4 -FC(n1c(C)n[nH]c1=O)F,,0,0.2727272727272727,0.0,0.2727272727272727,6 -COc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-],,1,0.12406306539157404,0.733079791751283,0.8571428571428571,7 -COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,,0,0.65,0.0,0.65,5 -CCCCCC/C=C\CCCCCCOC(=O)C,,0,0.6666666666666666,0.0,0.6666666666666666,3 -C/C=C/c1ccc(cc1)OC,,0,0.5659637076998529,0.10070295896681379,0.6666666666666666,6 -O(Cc1cccc2c1cccc2)CC1CO1,,1,0.0,1.0,1.0,3 -O=C1c2ccccc2-c2c3c1cccc3c(cc2)O,,1,0.37299592325047626,0.4936707434161904,0.8666666666666667,11 -CCc1ccc2c(c1[N+](=O)[O-])C(=O)c1c(C2=O)cccc1,,1,0.0,0.6875,0.6875,2 -CCc1ccccc1O,,0,0.3615273806811887,0.23847261931881122,0.6,178 -CN(C(=O)Cl)C,,,,,0.125,0 -[O-][N+](=O)c1ccccc1C(=O)O,,1,0.0,0.75,0.75,10 -[O-][N+](=O)c1cccc2c1oc1c2cccc1,,1,0.0,0.7142857142857143,0.7142857142857143,5 -C=CCOC(=O)CC(C)C,,0,0.3098137421411486,0.144731712404306,0.45454545454545453,11 -CCCCON(C(=O)c1ccc(cc1)OC)OC(=O)C,,1,0.0,0.7368421052631579,0.7368421052631579,10 -OCCN(c1nc(nc2c1cccc2)c1ccc(s1)[N+](=O)[O-])CCO,,1,0.0,0.8260869565217391,0.8260869565217391,2 -S=c1ssc(c1C)c1cnccn1,,,,,0.16666666666666666,0 -CC(=O)Nc1ccc(cc1)/C=C\c1ccccc1,,1,0.2388166741371582,0.36118332586284174,0.6,5 -CCOC(=O)C1=C(C)N=C(C(=C(OCC2COC3(O2)CCCC3)O)C1c1cccc(c1)Cl)C,,0,0.32558139534883723,0.0,0.32558139534883723,6 -CCOc1ccc2c(c1)c(N)c1c(n2)cc(cc1)N,,1,0.0,0.761904761904762,0.7619047619047619,2 -CC(=O)N[C@H](C(=O)O)CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl,,1,0.0,0.6111111111111112,0.6111111111111112,2 -C/C=C/C=C/C(=O)O.[K+],,0,0.6924309932623344,0.18256900673766574,0.875,8 -CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,,0,1.0,0.0,1.0,2 -O=Cc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,,1,0.3700440528634361,0.629955947136564,1.0,5 -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(-c4c2c1ccc4)ccc(c3)O,,1,0.13440607840354574,0.8655939215964542,1.0,6 -CC(COC(=O)C(=C)C)C,,0,0.5999999999999999,0.0,0.6,3 -OC1OC(=O)C=C1CCl,,1,0.0,1.0,1.0,10 -c1ccc(cc1)CNc1ncnc2c1[nH]cn2,,0,0.717948717948718,0.2820512820512821,1.0,3 -Nc1nc(C)c2c(c1C)[nH]c1c2cccc1,,1,0.07800976073391079,0.569049062795501,0.6470588235294118,139 -c1ccc(cc1)c1ccc(cc1)CC1CO1,,1,0.0,1.0,1.0,9 -CC(=O)Nc1ccc2-c3c(Cc2c1)cc(cc3)O,,1,0.2593085621970921,0.4740247711362412,0.7333333333333333,5 -FC(CCc1ccccc1S(=O)(=O)N)(F)F,,0,0.5,0.0,0.5,10 -Nc1ccc(c(c1)N=[N+](c1cc(N)ccc1C)[O-])C,,1,0.18300916159222516,0.48365750507444155,0.6666666666666666,46 -Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O,,1,0.38801206878190686,0.49434087239456376,0.8823529411764706,9 -C=C[C@H](c1ccc2c(c1)OCO2)OC(=O)C,,0,0.3822885828291929,0.20594671128845413,0.5882352941176471,3 -CCN(CC)CC,,0,0.34375,0.15625,0.5,7 -Fc1cc2cccnc2c2c1cccc2,,1,0.1309813946882545,0.7151724514655916,0.8461538461538461,13 -O[C@@H]1C=Cc2c([C@H]1O)c1ccc3c(c1cc2[N+](=O)[O-])cccc3,,1,0.055729934986768655,0.5442700650132313,0.6,10 -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 -NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)O)CC(C)C)Cc1ccccc1,,0,1.0,0.0,1.0,15 -O=NN(CC(=O)O)CC(=O)O,,1,0.11384667932291707,0.3861533206770829,0.5,14 -OC[C@H]1CC[C@H](O1)n1cnc2c1ncnc2N,,0,0.3783987915407855,0.37160120845921446,0.75,6 -CC(=O)Nc1cc(ccc1C)N=[N+](c1ccc(c(c1)NC(=O)C)C)[O-],,0,0.3135371013764715,0.2127786880972127,0.5263157894736842,35 -NNc1nc2c(s1)c1c(cc2)nc2c(c1O)cccc2,,1,0.10851019394374818,0.3914898060562519,0.5,61 -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 -Cc1cc(ccc1/N=N/c1ccccc1)N(C)C,,1,0.33305951758643865,0.6669404824135613,1.0,13 -CN(c1ccc2c(c1)ccc([n+]2C)/C=C/c1cc(n(c1C)c1ccccc1)C)C,,1,0.06640440056369658,0.6305652964060005,0.696969696969697,27 -Brc1cccc2c1cc1ccc3c(c1c2)cccc3,,1,0.24369016536118368,0.5340876124165942,0.7777777777777778,7 -COc1cc(OC)[nH]c(=O)n1,,0,0.5002270927821197,0.04522745267242562,0.5454545454545454,12 -Cc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,0.8181818181818182,0.8181818181818182,9 -CN(NC(=O)CCC(=O)O)C,,0,0.3125,0.0,0.3125,7 -CCOc1ccc(cc1)N=O,,1,0.0,0.5454545454545454,0.5454545454545454,2 -NC(=N)NC#N,,,,,0.16666666666666666,0 -C1CCC2C(C1)c1ccccc1CC2,,0,0.3701177808961363,0.09654888577053039,0.4666666666666667,28 -C[C@@H]1CCc2c1cc(C)c1c2ccc2c1cccc2,,1,0.33333333333333337,0.3541666666666667,0.6875,2 -NC(=O)c1ccccc1,,0,0.7142857142857143,0.0,0.7142857142857143,2 -C/C(=C\C)/C#N,,0,1.0,0.0,1.0,2 -CCCOc1ccc(cc1N)N,,1,0.0,0.6153846153846154,0.6153846153846154,2 -COc1c(C(=O)O)c(O)nc2c1cccc2,,1,0.13345536538575445,0.2554335235031345,0.3888888888888889,50 -CN(CCCNc1c2ccccc2nc2c1cccc2)C,,1,0.0,0.6842105263157895,0.6842105263157895,13 -P,,,,,0.5,1 -c1ccc(cc1)/C=C/c1ccccc1,,0,0.46666666666666673,0.3333333333333333,0.8,2 -CC(=O)Nc1ccc2c3c1ccc1c3c(c(=O)c2=O)ccc1,,1,0.0,0.7857142857142857,0.7857142857142857,5 -[O-][n+]1c2ccccc2nc2c1cccc2,,1,0.10994083350121683,0.29005916649878316,0.4,64 -OCCO,,0,0.4460061707233459,0.0539938292766541,0.5,15 -c1ccc2c(c1)c1cccc3c1c1c2cccc1cc3,,1,0.127129003341211,0.8728709966587891,1.0,50 -N#Cc1cccc(c1)C#N,,0,0.50735174329856,0.3259815900347733,0.8333333333333334,25 -OC(COc1cccc2c1cc[nH]2)CNC(C)C,,0,0.65,0.0,0.65,3 -Cl[C@H](C#N)Br,,,,,0.14285714285714285,0 -Cn1nc(c(c1)C(=O)Nc1ccccc1c1cc(F)c(c(c1)F)F)C(F)F,,0,0.6666666666666666,0.0,0.6666666666666666,2 -Oc1cccc(c1)O,,0,0.42454873646209385,0.37545126353790614,0.8,4 -CCCCCc1cc(O)cc(c1)O,,0,0.6666666666666666,0.0,0.6666666666666666,2 -CC(=O)C(=C)C,,1,0.08888888888888888,0.13333333333333333,0.2222222222222222,5 -O/N=C(/c1ccc(c(c1)O)O)\N,,1,0.0,0.7272727272727273,0.7272727272727273,2 -Oc1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1,,1,0.08181199425243893,0.818188005747561,0.9,40 -OC(=O)c1cc(O)c2c(n1)c(O)ccc2,,1,0.12262446119081179,0.23451839595204532,0.35714285714285715,69 -OC[C@H]1O[C@H](C[C@@H]1O)n1c(O)nc2c1nc(N)[nH]c2=O,,0,0.7727272727272727,0.0,0.7727272727272727,2 -OCc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O.[Na+],,1,0.0,0.9333333333333333,0.9333333333333333,10 -COCC(=O)O,,0,0.2975663716814159,0.07743362831858408,0.375,4 -O=CNc1ccc(cc1)Oc1c(Cl)cc(cc1Cl)Cl,,1,0.0,0.8,0.8,2 -CS(=O)(=O)OCCCNCCCOS(=O)(=O)C,,1,0.022072039742019527,0.533483515813536,0.5555555555555556,16 -Cc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,,1,0.05905699179980329,0.9409430082001967,1.0,47 -CC[N+](=C1C=CC(=C(c2ccc(cc2S(=O)(=O)O)O)c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)C=C1)Cc1cccc(c1)S(=O)(=O)O,,1,0.0,0.8787878787878788,0.8787878787878788,2 -[O-][N+](=O)c1ccc2c(c1)c1ccccc1s2,,1,0.0,0.8461538461538461,0.8461538461538461,12 -Clc1ccc(cc1)CO[C@@H](c1ccc(cc1Cl)Cl)Cn1cncc1,,0,0.85,0.0,0.85,2 -[O-][N+](=O)c1cc2ccccc2c2c1cc(cc2)[N+](=O)[O-],,1,0.021182408492572788,0.9788175915074273,1.0,96 -NC(=S)NNC(=S)N,,0,0.4,0.0,0.4,3 -ClCCN(CCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl)CC,,1,0.0,0.9642857142857143,0.9642857142857143,10 -[O-][N+](=O)c1cncn1C,,1,0.12363059476266669,0.3379078667757948,0.46153846153846156,17 -OC[C@H]1O[C@H](C[C@H]1O)n1ccc(=O)[nH]c1=O,,0,0.7507517167386183,0.24924828326138168,1.0,15 -Cc1n[nH]c(=O)[nH]c1=O,,1,0.0,0.4166666666666667,0.4166666666666667,3 -CCCOC(=O)C(=C)C,,0,0.6674819948362549,0.059790732436472344,0.7272727272727273,11 -CS(=O)(=O)N1C2C1c1ccccc1-c1c2cccc1,,1,0.09681141090715749,0.5185732044774579,0.6153846153846154,158 -O=C1c2ccccc2C(=O)c2c1ccc(c2N)C,,1,0.0831973898858075,0.5168026101141924,0.6,7 -OCCn1c(CO)ncc1[N+](=O)[O-],,1,0.14549808974424433,0.5211685769224224,0.6666666666666666,10 -COC(=O)c1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-],,1,0.0,0.7307692307692307,0.7307692307692307,11 -Cc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],,1,0.0,0.8888888888888888,0.8888888888888888,16 -Nc1ccc(cc1)Oc1ccc(cc1)Oc1ccc(cc1)N,,1,0.0,1.0,1.0,6 -COC1OC1(C)C,,1,0.2,0.8,1.0,2 -CCOC(=O)NNc1nncc2c1cccc2,,1,0.3928700614927052,0.5446299385072948,0.9375,13 -N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cccc1,,1,0.09072032219896464,0.8183705868919444,0.9090909090909091,13 -Nc1ccc(cc1)c1nc2c(s1)cc(cc2)C,,1,0.08768986992469237,0.4837387015038791,0.5714285714285714,94 -CCN1CCN(C(=O)C1=O)C(=O)NC(C(=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C)c1ccccc1,,0,1.0,0.0,1.0,2 -ClCC(CBr)(Br)C,,0,0.8739495798319328,0.12605042016806722,1.0,4 -OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)N1C(=O)c2c3c1cc1c(OC)cccc1c3c1c(c2)OCO1,,1,0.11824080238944268,0.46240435890087994,0.5806451612903226,23 -Oc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,,1,0.09819768194837279,0.751802318051627,0.85,10 -CC(S)C,,,,,0.16666666666666666,0 -On1nnc2c1cccc2,,0,0.7838383838383837,0.10505050505050505,0.8888888888888888,4 -COC(=O)C(N(c1c(C)cccc1C(=O)O)C(=O)CC(=O)O)C,,0,0.7272727272727273,0.0,0.7272727272727273,3 -O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)O)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F,,0,0.8620689655172413,0.0,0.8620689655172413,2 -CCN(c1ccccc1)N=O,,0,0.20732686240773918,0.149815994735118,0.35714285714285715,10 -Clc1ccc2c(c1)oc1c2cccc1,,0,0.5748898678414097,0.24329195034040854,0.8181818181818182,4 -[O-][N+](=O)c1c(N)ccc2c1[nH]c1c2cccc1,,1,0.0,0.7499999999999999,0.75,11 -[O-][N+](=O)c1cccc2c1ccc1c2cccc1,,1,0.02829640575378289,0.8807945033371263,0.9090909090909091,104 -[O-][N+](=O)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,,0,0.5882352941176471,0.0,0.5882352941176471,3 -O=c1oc2cccc3c2c2c1cc1ccccc1c2cc3,,0,0.5024038461538461,0.34375,0.8461538461538461,2 -OCCN1CN(CCO)CN(C1)CCO,,0,0.46363006581226185,0.03636993418773814,0.5,10 -CCN(c1ccc2c(c1)oc(=O)cc2C(F)(F)F)CC,,0,0.4053821690447481,0.3168400531774741,0.7222222222222222,37 -COc1ccc(ccc1=O)[N+](=O)[O-],,1,0.1951219512195122,0.42026266416510316,0.6153846153846154,3 -Clc1ccc(cc1)C(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1ccc(cc1)Cl,,1,0.0,0.8800000000000001,0.88,4 -CCN(C(=S)SSCC(C(=O)O)NC(=O)C)CC,,0,0.2568749063342605,0.16620201674266258,0.4230769230769231,17 -Cc1ccc2c(c1)nccc2,,1,0.0,0.75,0.75,2 -Cc1scc(n1)c1ccc(o1)[N+](=O)[O-],,1,0.0,0.5882352941176471,0.5882352941176471,2 -CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,,0,0.6875,0.0,0.6875,2 -O=Nc1c(nc2n1ccs2)c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.6666666666666666,0.6666666666666666,3 -Cc1cc2c3c4c1cccc4ccc3cc1c2cccc1,,1,0.1228222981506657,0.8771777018493344,1.0,59 -CCN(CCC[C@H](Nc1ccnc2c1ccc(c2)Cl)C)CC,,1,0.06341051950151487,0.5080180519270565,0.5714285714285714,27 -CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)COS(=O)(=O)C)CC,,1,0.0,0.7037037037037037,0.7037037037037037,3 -OC1C2OC2c2c(C1O)ccc1c2nccc1,,1,0.3231029937864809,0.6768970062135191,1.0,6 -CC(=O)C(=O)C,,1,0.23575129533678757,0.2642487046632125,0.5,11 -O=C(C1CSC(C(=O)N1)C)NC(C(=O)N1CCCC1C(=O)N)Cc1c[nH]cn1,,0,1.0,0.0,1.0,3 -ClCCl,,,,,0.0,0 -Clc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,,0,0.8,0.0,0.8,4 -O=c1cn[nH]c(=O)[nH]1.CCCCCCCC/C=C\CCCCCCCCN,,0,0.42426396666827343,0.10514779803760894,0.5294117647058824,33 -[O-][N+](=O)c1cc2c(C(C(=O)OCC)C#N)snc2cc1,,1,0.0,0.6666666666666666,0.6666666666666666,2 -Cc1c(C)c2ccccc2c2c1c(Cl)c1ccccc1n2,,1,0.09765763747612032,0.4578979180794353,0.5555555555555556,193 -N[C@@H]1CC[C@H](CC1)N,,0,0.7500000000000001,0.0,0.75,2 -ClCCN(c1ccc(cc1)CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)N2)C)C)CCCl,,1,0.3097407147862649,0.433116428070878,0.7428571428571429,2 -OC(=O)[C@@H]1CSCN1,,0,0.1706525839305922,0.10207468879668051,0.2727272727272727,8 -Nc1ccc(cc1)Oc1ccc(cc1Cl)Cl,,1,0.0,0.7692307692307693,0.7692307692307693,3 -COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3,,1,0.0,0.7407407407407407,0.7407407407407407,13 -CC12OOC1Oc1c2cccc1,,1,0.10920849515894374,0.3025562107234092,0.4117647058823529,17 -CCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C.Cl,,0,0.9166666666666666,0.0,0.9166666666666666,3 -OC(=O)CSc1ccc2-c3ccccc3C(=O)c3c2c1ccc3,,1,0.1502492823689379,0.4406598085401531,0.5909090909090909,4 -C[C@H]1CS1,,,,,1.0,1 -Nc1ccc(cc1)CCc1ccc(cc1)N,,1,0.13277721784060878,0.3672227821593912,0.5,174 -CCOP(=O)(O/C(=C/Br)/c1ccc(cc1Cl)Cl)OCC,,0,0.8205521472392638,0.1794478527607362,1.0,5 -Clc1cc(Cl)c2c(c1)c(/N=C/c1ccc(cc1)[N+](=O)[O-])sn2,,1,0.0,0.6363636363636364,0.6363636363636364,3 -CCO[P@@](=O)(c1ccccc1)Oc1ccc(cc1)[N+](=O)[O-],,1,0.08724232207660204,0.3627576779233979,0.45,388 -CC(CO)Cl,,1,0.0,1.0,1.0,5 -Cc1ccc(cc1)C(C)(C)C,,0,0.28565808074178506,0.2143419192582149,0.5,137 -COC(=O)CC(=O)OC,,0,0.26030318983787576,0.18414125460656866,0.4444444444444444,16 -Nc1ccc2c(c1)c1ccccc1n2C,,1,0.0,0.7692307692307693,0.7692307692307693,12 -C[C@@H]1NCCN(C1)c1cc2c(c(c1F)C)c(=O)c(cn2C1CC1)C(=O)O,,0,0.6363636363636364,0.36363636363636365,1.0,2 -Oc1ccc(cc1)C(=O)/C=C/c1ccccc1,,0,1.0,0.0,1.0,12 -[O-][N+](=O)c1cnc2c(c1)nc1n2cccc1,,1,0.06351363379037818,0.6031530328762883,0.6666666666666666,25 -Oc1cccc2c1c(cc1c2c2c([nH]1)ccc1c2cccc1)[N+](=O)[O-],,1,0.07292357230798371,0.7165501119025427,0.7894736842105263,11 -[O-][N+](=O)c1ccc(o1)/C(=N/O)/N,,1,0.0,1.0,1.0,61 -COc1ccc(cc1)OC,,0,0.456140350877193,0.2105263157894737,0.6666666666666666,3 -CCCSP(=O)(SCCC)OCC,,,,,0.46153846153846156,1 -O=Cc1ccc(cc1)[N+](=O)[O-],,1,0.0,0.8181818181818182,0.8181818181818182,4 -CC(=O)Nc1snc2c1cc(Cl)cc2Cl,,0,0.25020139781659245,0.1997986021834076,0.45,25 -CCC(C)(C)C,,0,0.2222222222222222,0.0,0.2222222222222222,3 -CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2c1cccc2,,0,0.2896770025212069,0.11773040488620043,0.4074074074074074,15 -CN(CCO[C@@H](c1ccccc1C)c1ccccc1)C,,0,0.49736151061897194,0.2526384893810281,0.75,27 -NCc1ccc(cc1)CN,,0,0.6666666666666666,0.0,0.6666666666666666,2 -OC(=O)CCC(=O)O,,0,0.75,0.0,0.75,2 -Clc1cc2S/C(=C/3\Sc4c(C3=O)c(C)cc(c4)Cl)/C(=O)c2c(c1)C,,0,0.11764705882352941,0.11764705882352941,0.23529411764705882,2 -OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c(=O)[nH]c1=O)C(F)(F)F,,0,0.5348858959970072,0.2151141040029929,0.75,15 -N#Cc1ccc(cc1)/C=C/c1ccc(cc1)N,,1,0.0,0.8333333333333333,0.8333333333333334,4 -OC1=NS(=O)(=O)c2c1cccc2.[Na+],,,,,0.21428571428571427,1 -COC1C(COC2OC(CO)C(C(C2O)O)O)OC(C(C1O)O)COCC1C(CO)OC(C(C1O)O)CC,,0,0.298331240942026,0.12272139063692132,0.42105263157894735,25 -COc1ccc(c(c1)O)C(=O)c1ccccc1,,1,0.34580176977693444,0.5772751532999887,0.9230769230769231,215 -[O-]Cl.[Na+],,,,,0.2,0 -C[C@@H]1NC(=O)S[C@H]1c1ccc(cc1)Cl,,0,0.41451833012720113,0.0854816698727989,0.5,35 -CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,,0,0.42857142857142855,0.0,0.42857142857142855,3 -O=C1c2c(cccc2C(=O)c2c1cccc2S(=O)(=O)O)[N+](=O)[O-],,1,0.0,0.7894736842105264,0.7894736842105263,3 -c1ccc(cc1)Cc1ccccc1OC[C@H]1CO1,,1,0.0,1.0,1.0,5 +COC(=O)c1ccccc1O,,0,0.5833333333333334,0.0,0.5833333333333334,4 +COc1ccc(cc1N)NOS(=O)(=O)O,,1,0.030362372066275754,0.41408207237816863,0.4444444444444444,24 +C=CCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C#N)C[C@@H](C1)C,,1,0.0,1.0,1.0,2 +[O-][N+](=O)c1cc2ccccc2c2c1cccc2,,1,0.034738310404480756,0.9652616895955193,1.0,82 +OC(=O)c1ccc(cc1N)[N+](=O)[O-],,1,0.11614310094178625,0.653087668288983,0.7692307692307693,6 +[N-]=[N+]=Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,,1,0.0,0.7142857142857143,0.7142857142857143,8 +Clc1ccccc1NS(=O)(=O)c1cccc2c1nccc2,,0,0.8947368421052632,0.0,0.8947368421052632,10 +ClCCN(c1ccc(cc1)CCCNc1c2ccccc2nc2c1cccc2)CC,,1,0.07611794045280566,0.5164746521397869,0.5925925925925926,108 +O=C(OC[C@H]1CO1)CCCCCC(C)(C)C,,0,0.36006344224880243,0.0774365577511975,0.4375,42 +CCCCN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,1.0,1.0,2 +N[C@@H]1C[C@@H](O[C@@H]([C@H]1O)C)O[C@@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C,,1,0.07582265357433864,0.9241773464256614,1.0,20 +O=NN(C(=O)[C@H](C(C)C)NC(=O)C)CC(=O)O,,1,0.0,1.0,1.0,2 +CCc1nc(N)nc(c1c1ccc(cc1)Cl)N,,1,0.14177878029718732,0.15233886676163622,0.29411764705882354,6 +CN1CN(C)CSC1=S,0,,,,1.0,0 +N=c1nc[nH][nH]1,,,,,0.2857142857142857,1 +COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],,1,0.16079923173700392,0.6084315374937653,0.7692307692307693,9 +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 +Fc1cccc2c1cc1-c3cccc4c3c(-c1c2)ccc4,,1,0.07567567567567567,0.9243243243243244,1.0,13 +Nc1ccc(cc1)Nc1ccccc1,,0,0.5128205128205128,0.15384615384615383,0.6666666666666666,4 +COc1ccc(cc1)N.Cl,,1,0.0,0.875,0.875,8 +CN(CCC(c1ccccn1)c1ccc(cc1)Cl)C,,0,0.8124999999999999,0.0,0.8125,2 +CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC,,0,0.6153846153846154,0.0,0.6153846153846154,7 +C[n+]1ccc(cc1)c1ccccc1,,1,0.1677981567091282,0.5464875575765861,0.7142857142857143,447 +OC(=O)/C=C/c1ccc(cc1)/C=C/C(=O)O,,0,0.7169923250899114,0.14015053205294575,0.8571428571428571,5 +OC(=O)CCCOc1ccc(cc1C)Cl,,0,0.5882352941176471,0.0,0.5882352941176471,2 +OC(C(Cl)(Cl)Cl)O,,,,,0.2,0 +FC(Oc1ccc(cc1)N)(F)F,,1,0.09171160771519099,0.408288392284809,0.5,115 +Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,,0,0.29066236774242965,0.1638830868030248,0.45454545454545453,60 +Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,,0,0.7307692307692307,0.0,0.7307692307692307,4 +C/N=N/O,,1,0.0,1.0,1.0,4 +CN(CCCN1c2ccccc2Sc2c1cc(Cl)cc2)C,,0,0.29283396096819053,0.1357374676032381,0.42857142857142855,35 +OC(=O)C(C(C(C(C(C(C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F)(Cl)F)(F)F,,0,1.0,0.0,1.0,2 +CSCCC=O,,0,0.25,0.0,0.25,3 +COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,,0,0.2700466151442823,0.0156676705700034,0.2857142857142857,16 +OC1C=Cc2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2[N+](=O)[O-],,1,0.03427024210085081,0.6179036709426274,0.6521739130434783,17 +CC(Nc1ccccc1)C,,0,0.39160023516788195,0.3583997648321181,0.75,39 +OC[C@@H](CBr)Br,,1,0.06384887160729694,0.3647225569641317,0.42857142857142855,18 +Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)Cn1cncn1,,0,0.33197105583977,0.10802894416023004,0.44,42 +OCc1ccc(cc1)NNC(=O)CC[C@@H](C(=O)O)N,,0,0.3777584338166709,0.3281239191245056,0.7058823529411765,39 +O=Nc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],,1,0.05124013092606983,0.9487598690739301,1.0,18 +ClCCOC(=O)Cl,,1,0.058064516129032254,0.22764976958525343,0.2857142857142857,5 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+[O-]c1ccc(cc1)[N+](=O)[O-].[Na+],,0,0.29878048780487815,0.28455284552845533,0.5833333333333334,2 +CC(CN(CC(O)C)CCN(CC(O)C)CC(O)C)O,,0,1.0,0.0,1.0,2 +Clc1cc(Cl)c(c(c1)S(=O)(=O)c1cc(Cl)cc(c1O)Cl)O,,0,0.4008660920436284,0.05367936250182608,0.45454545454545453,39 +Cc1ccc(o1)C=O,,1,0.0,0.5454545454545454,0.5454545454545454,3 +N#Cc1ccc(cc1)CC(=O)c1cccc(c1)C(F)(F)F,,0,0.28572452251405833,0.10137225167949004,0.3870967741935484,55 +[O-][N+](=O)c1ccc2c(c1)NCC2,,1,0.1323063994585302,0.636924369772239,0.7692307692307693,468 +O=C1c2ccccc2-c2c3c1cccc3c(cc2)O,,1,0.34179421946031613,0.5248724472063505,0.8666666666666667,12 +ClCCN(c1ccc(cc1)OCC(=O)O)CCCl,,0,0.2558297165742749,0.20570874496418673,0.46153846153846156,28 +Cc1cc(C)c(c(c1)C)N,,1,0.0,0.7142857142857143,0.7142857142857143,2 +COCCOCCO,,0,0.3333333333333333,0.3333333333333333,0.6666666666666666,4 +Cc1ccc2c(c1)c(C)c1c(c2C)cccc1,,1,0.3049926260937961,0.495007373906204,0.8,21 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+COc1c2c(ccc(c2cc(c1c1cc(OC(=O)C)c2c(c1OC(=O)C)cc(cc2OC)C)C)OC(=O)C)OC(=O)C,,0,0.3873057691386831,0.2213898830352299,0.6086956521739131,9 +OCCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)[N+](=O)[O-])CCO,,1,0.0,0.75,0.75,4 +COP(=O)(O/C(=C\C(=O)O[C@H](c1ccccc1)C)/C)OC,,1,0.09195402298850575,0.24137931034482754,0.3333333333333333,3 +[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,,1,0.0,0.7272727272727273,0.7272727272727273,4 C=CCc1ccccc1OCC(CNC(C)C)O,,0,1.0,0.0,1.0,6 -CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O,,0,0.3,0.0,0.3,4 -O=Cc1ccccc1[N+](=O)[O-],,1,0.0,0.75,0.75,3 -OC1C=Cc2c(C1O)cc1c(c2)c(C)cc2c1cccc2,,1,0.12419611986165399,0.875803880138346,1.0,30 -[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)cc(cc1)[N+](=O)[O-],,1,0.17790984625783532,0.8220901537421645,1.0,9 -CCOC(=O)Nc1cccc2c1nc1-c2c[nH]cc1,,1,0.034337660037496796,0.31348842691902495,0.34782608695652173,28 -COO,,,,,0.16666666666666666,0 -Nc1ccc(cc1)Cc1ccc(cc1)N.Cl.Cl,,1,0.0,0.8571428571428571,0.8571428571428571,3 -CC(=O)Nc1ccc(cc1)C(=O)[C@@H]1O[C@H]1c1ccccc1,,0,0.43624161073825507,0.18875838926174496,0.625,7 -N[C@@H]1CCC[C@H](C1)N,,0,1.0,0.0,1.0,2 -Nc1ccc2c(n1)cccc2,,1,0.164031135352234,0.4193021979810994,0.5833333333333334,157 -O=c1[nH]c(=O)[nH]nc1C(C)(C)C,,1,0.0892857142857143,0.2953296703296704,0.38461538461538464,4 -[O-][N+](=O)c1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,0.6428571428571429,0.6428571428571429,8 -Cc1cc2nc3-c(n(c2cc1C)C)nc(=O)[nH]c3=O,,1,0.09810686387155976,0.17462040885571295,0.2727272727272727,6 -CC(OC(=O)C[C@](C(=O)O)(CC(=O)O)O)C,,0,0.41958688215532625,0.08041311784467374,0.5,11 -ClCc1ccc2c3c1-c1ccccc1-c3ccc2,,1,0.2504454563452782,0.7495545436547218,1.0,18 -CCCCCCCCCCCCCCCC[C@H]1CO1,,0,0.7636363636363637,0.2363636363636364,1.0,9 -N1[C@@H]2[C@H]1c1cscc1-c1c2csc1,,1,0.0,1.0,1.0,3 -CC1CCC2CC1C2(C)C,,0,0.44043615168856487,0.11511940386699074,0.5555555555555556,51 -CC[C@@H](NCCN[C@@H](CO)CC)CO.Cl.Cl,,0,0.875,0.0,0.875,2 -Clc1ccc2c(c1)c(N)sn2,,1,0.0,0.6923076923076923,0.6923076923076923,2 -CSC(/C=N\O)(C)C,,0,0.2057142857142857,0.08,0.2857142857142857,3 -CCOC(=O)[C@@H]1O[C@H]1c1ccccc1,,0,0.4307284303883328,0.1846561849962827,0.6153846153846154,46 -COc1c(Cl)cc(c(c1C(=O)O)Cl)O,,0,0.513090639576487,0.05833793185208434,0.5714285714285714,12 -CC/C=C/C,,0,0.3150358349734487,0.08496416502655131,0.4,8 -O=C1C=Cc2c(C1=O)ccc1c2c(C)c2ccccc2c1C,,1,0.2316527425634205,0.6507001986130501,0.8823529411764706,7 -CC(=O)OC(C(C1(Cl)CC1)(Cn1cncn1)O)c1ccccc1Cl,,0,0.7083333333333334,0.0,0.7083333333333334,25 -Clc1ccc(c(c1)C(=O)Nc1ccc(cc1Cl)[N+](=O)[O-])O,,1,0.10096540576220571,0.32760602280922285,0.42857142857142855,174 -COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN2[C@@H]4C[C@H]4[C@H]3[C@@H](CC1=O)OCC=C4C2,,,,,1.0,1 -NCCCNCCCN,,0,0.5431386196926701,0.056861380307329866,0.6,24 -OCCc1ccccc1[N+](=O)[O-],,1,0.2977667493796526,0.31761786600496283,0.6153846153846154,4 -O[C@@H]1CC[C@]2([C@H](C1)CC[C@H]1[C@H]2CC(=O)[C@@]2([C@@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C,,0,0.8374127941350361,0.16258720586496392,1.0,11 -C1=COc2c(C=C1)c1cc3ccccc3cc1c1c2cccc1,,1,0.15095018347848402,0.8490498165215161,1.0,261 -CC(CC(C)(C)C)(CC(C)(C)C)S,,,,,0.18181818181818182,0 -CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C,,,,,0.95,1 -Cc1cccc2c1-c1ccccc1C2C,,1,0.21255897090280423,0.7874410290971958,1.0,12 -CC(C(C)(C)C)OP(=O)(F)C,,0,0.6,0.0,0.6,2 -CCCSSCC=C,,,,,0.16666666666666666,0 -c1cc2ccc3c4c2c(c1)ccc4cc1c3[C@@H]2O[C@@H]2CC1,,1,0.1144062795871121,0.6189270537462211,0.7333333333333333,318 -O=C/C=C/C=C/C=O,,1,0.0,0.7500000000000001,0.75,3 -CCc1ccc(cc1)C,,0,0.5714285714285714,0.0,0.5714285714285714,2 -CCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCNC(C1)C)c(c2)F,,1,0.0,0.5925925925925926,0.5925925925925926,3 -O=C1CCC(=O)N1c1ccc(cc1)Cl,,0,0.6363636363636364,0.0,0.6363636363636364,2 -OCNC(=O)NCO,,,,,0.2857142857142857,1 -Nc1cn[nH]c(=O)c1Cl,,0,0.31519699812382745,0.14634146341463417,0.46153846153846156,3 -Nc1ccc(c(c1)Cl)C.Cl,,1,0.13854476295362006,0.3229936985848415,0.46153846153846156,129 -Brc1cc(Br)c(c2c1C(=O)c1ccccc1C2=O)N,,1,0.10125234583611885,0.3654143208305478,0.4666666666666667,65 -COCCOC(=O)C,,0,0.463381689995277,0.2032849766713897,0.6666666666666666,26 -CC(CCCCCCCOC(=O)C(=C)C)C,,0,0.7500000000000001,0.0,0.75,9 -CCOC(=O)COc1cc(c(cc1Cl)F)c1nn(c(c1Cl)OC(F)F)C,,0,0.26666666666666666,0.0,0.26666666666666666,6 -O=Cc1c(Cl)cccc1Cl,,0,0.5270355892043853,0.1396310774622813,0.6666666666666666,60 -[O-][N+](=O)c1ccccc1C(=O)Cl,,1,0.0,0.6428571428571429,0.6428571428571429,2 -Nc1cccc(c1C)N,,1,0.11363812999274217,0.743504727150115,0.8571428571428571,7 -ClCCN(c1cccc(c1)/C=C/C(=O)OC1CCC2(C(C1)CCC1C2CCC2(C1CCC(=O)N2)C)C)CCCl,,1,0.0,0.6046511627906976,0.6046511627906976,2 -COC1CCC2(CC1)NC(=O)C(C2=O)(O)c1cc(C)ccc1C,,0,0.7619047619047619,0.0,0.7619047619047619,6 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