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/7/test/predictions | |
| parent | a29eb3e38414cd252850c9c4fb356f8b2bef6fb4 (diff) | |
cdk predictions fixed
Diffstat (limited to 'models/mutagenicity-mp2d/crossvalidation/7/test/predictions')
| -rw-r--r-- | models/mutagenicity-mp2d/crossvalidation/7/test/predictions | 1644 |
1 files changed, 822 insertions, 822 deletions
diff --git a/models/mutagenicity-mp2d/crossvalidation/7/test/predictions b/models/mutagenicity-mp2d/crossvalidation/7/test/predictions index 1ae02c7..92748cf 100644 --- a/models/mutagenicity-mp2d/crossvalidation/7/test/predictions +++ b/models/mutagenicity-mp2d/crossvalidation/7/test/predictions @@ -1,831 +1,831 @@ -c1ccc(nc1)c1cccnc1,,1,0.25274479467630995,0.3836188416873264,0.6363636363636364,5 -Oc1ncnc(n1)O,,0,0.3,0.0,0.3,2 -CC[C@H]1C[N@]2CCc3c([C@H]2C[C@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC.Cl.Cl,,0,0.7458349564899319,0.2041650435100681,0.95,9 -O=C(NC(C(=O)O)C)COc1ccc(cc1Cl)Cl,,0,0.7368421052631579,0.0,0.7368421052631579,6 -C1CCO1,,0,0.30237080940914984,0.19762919059085016,0.5,15 -Cc1cc(C)c(cc1C)C,,0,0.6,0.0,0.6,2 -O=C1O[C@H]2CC[N@]3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O,,0,0.2533624977013324,0.2305084700406031,0.4838709677419355,12 -ClCC(CCl)O,,1,0.10281280310378273,0.39718719689621723,0.5,7 -OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C(O4)(OC)CCC(COC3OC(CO)C(C(C3O)O)O)C)C)C2)C)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)OC1OC(C)C(C(C1O)O)O,,0,1.0,0.0,1.0,10 -COC(=O)c1occ(c1c1ccccc1)c1ccccc1,,1,0.24296549483926294,0.2864462698666195,0.5294117647058824,42 -ONc1nc2c(n1C)cc(cn2)c1ccccc1,,1,0.09702114266588739,0.4292946468077968,0.5263157894736842,24 -Clc1ccc2c(c1)c1ccccc1o2,,0,0.6151403743315508,0.20304144385026743,0.8181818181818182,5 -CC(=O)c1ccc(s1)[N+](=O)[O-],,1,0.02765857655248649,0.22234142344751354,0.25,9 -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 -Oc1ccc2c(c1N=Nc1ccc3c(c1S(=O)(=O)O)cccc3)cccc2,,0,0.7232743369512202,0.21790213363701505,0.9411764705882353,16 -Cc1cc2-c3ccccc3Cc2cc1C,,1,0.17733199598796387,0.5226680040120361,0.7,8 -C=CCOC(=O)C=C,,0,0.3083893577852908,0.0916106422147092,0.4,29 -O=c1c2cccc3c2c2c(c1=O)cccc2cc3,,1,0.0,0.7777777777777778,0.7777777777777778,6 -[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1[nH]2)[N+](=O)[O-],,1,0.0,0.7142857142857143,0.7142857142857143,15 -Nc1cc([N+](=O)[O-])c(cc1F)N,,1,0.0,0.5384615384615384,0.5384615384615384,2 -CC(=O)N1CNC(=O)N(C1=O)C(=O)C,,,,,0.16666666666666666,0 -CCOC(=O)CC(=O)C,,0,0.5833333333333334,0.0,0.5833333333333334,2 -Cn1c2cc(cnc2nc1[N+](=O)[O-])c1ccccc1,,1,0.08207025297934009,0.5845964136873265,0.6666666666666666,107 -CC(CNCC(C)C)C,,0,0.2522522522522523,0.08108108108108109,0.3333333333333333,4 -Cn1cccc1,,0,0.4562221321443048,0.04377786785569518,0.5,8 -CCc1cccc2c1[nH]c1c2CCO[C@@]1(C)CC,,0,1.0,0.0,1.0,4 -COC(=O)/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,,1,0.17096336499321574,0.5349189879479608,0.7058823529411765,4 -O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,,0,0.5096553488074685,0.22111388196176224,0.7307692307692307,3 -COCCOC,,1,0.33333333333333326,0.41666666666666663,0.75,2 -CNCCN(c1ccccn1)Cc1ccc(cc1)OC,,0,0.625,0.0,0.625,4 -c1ccc2c(-c3cc4[C@@H]5N[C@@H]5c5c(-c4cc3[C@@H]3[C@H]2N3)cccc5)c1,,1,0.0,1.0,1.0,15 -N#Cc1nn(c(c1S(=O)(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,,0,0.5454545454545454,0.0,0.5454545454545454,8 -NNc1nnc(c2c1c1ccccc1[nH]2)n1nc(cc1C)C.Cl,,1,0.16586131923169578,0.7865196331492565,0.9523809523809523,60 +Clc1ccc2c3c1ccc1c3c(cc2)ccc1,,1,0.30209617755856966,0.5729038224414303,0.875,3 +CC[C@H]([N+](=O)[O-])[C@H](O)C,,0,0.37568855005046575,0.1697659954040797,0.5454545454545454,15 +CCCC(C(=O)O)CCC,,0,0.7500000000000001,0.0,0.75,2 +NC(=N)c1ccccc1,,0,0.31059155515891984,0.0530448084774438,0.36363636363636365,25 +[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1,,1,0.04617697933154951,0.7871563540017839,0.8333333333333334,70 +CC(C1C(=O)N2C1SC(=C2C(=O)O)C1CCCO1)O,,,,,0.14285714285714285,0 +CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C.Cl,,,,,0.95,1 +Cl[C@@H]1[C@H](Cl)[C@H](Cl)[C@H]([C@H]([C@H]1Cl)Cl)Cl,,,,,0.25,1 +CCCCNCCCC,,0,0.8333333333333334,0.0,0.8333333333333334,4 +Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,,0,0.4074074074074074,0.0,0.4074074074074074,30 +C=COc1ccc(cc1)[N+](=O)[O-],,1,0.08457867337627482,0.41542132662372516,0.5,505 +CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)N,,1,0.14317497870352924,0.6068250212964708,0.75,10 +CNC[C@@H](c1cccc(c1)O)O.Cl,,0,0.9230769230769231,0.0,0.9230769230769231,3 +FC(C(F)(F)F)F,,,,,0.25,1 +O=c1ccc2c(o1)cc1c(c2)C[C@@H](O1)C(O)(C)C,,0,0.5255825844496259,0.474417415550374,1.0,18 +CN(c1ccc2c(c1C)nc(c(n2)C)C)C,,1,0.0,0.6428571428571429,0.6428571428571429,2 +COC(=C1C(=NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OCC(=O)C)C)C)O,,0,0.7407407407407407,0.0,0.7407407407407407,3 +Fc1cnc2c(c1)ccc1c2cc(F)cn1,,1,0.4159910675275499,0.43016277862629626,0.8461538461538461,6 +CC(=O)C1=C(O)C2N(C1=O)C(C1C2c2c[nH]c3c2c(C1)ccc3)(C)C,,0,0.7083333333333334,0.2916666666666667,1.0,3 +ClCc1ccc2c3c1ccc1c3c(cc2)ccc1,,1,0.13856761648155208,0.6796142017002661,0.8181818181818182,13 +COC(=O)c1nc(c2ccc3c(n2)C(=O)C=CC3=O)c2c(c1)c1ccccc1[nH]2,,1,0.0640045141432569,0.31530583068432927,0.3793103448275862,39 +ClCCNCCCl,,1,0.06385490448594118,0.2694784288473921,0.3333333333333333,6 +ClCCNC(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,,1,0.26660097612046,0.7333990238795399,1.0,8 +CCCCNc1snc2c1cccc2,,0,0.9285714285714286,0.0,0.9285714285714286,5 +CC(CC(=O)C)C,,0,0.46880053482216255,0.10262803660640882,0.5714285714285714,13 +OC(=O)C[N+](C)(C)C,,,,,0.14285714285714285,0 +ClCC1=C(Br)C(=O)OC1,,1,0.0,0.5,0.5,7 +CC(c1ccc(cc1)OC[C@@H]1OC1)(C)C,,1,0.0,0.6153846153846154,0.6153846153846154,5 +O=NSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,,1,0.20145739705227725,0.4985426029477227,0.7,10 +OCc1nn(c(=O)n1C(F)F)c1cc(C(=O)O)c(cc1F)Cl,,0,0.7727272727272727,0.0,0.7727272727272727,3 +O=C1CCc2c(O1)cccc2,,0,0.20803639208590669,0.07767789362837901,0.2857142857142857,22 +COC(=O)C12CC2(C=O)C(=CC2C1CC(C2)(C)C)C=O,,1,0.16769587710939615,0.8323041228906038,1.0,12 +FC(=C(F)F)F,,,,,0.16666666666666666,0 +BrCCCBr,,1,0.09324411828189079,0.4067558817181092,0.5,11 +O=C=Nc1ccc(cc1)N=C=O,,1,0.12903225806451613,0.3709677419354839,0.5,4 +O=NN(c1ccncc1)C,,0,0.31260801580116865,0.18739198419883138,0.5,7 +CNNCc1ccc(cc1)C(=O)NC(C)C.Cl,,0,0.9285714285714286,0.0,0.9285714285714286,4 +CCN(c1ccc(cc1)N=O)CC,,0,0.42161298908703754,0.19377162629757785,0.6153846153846154,3 +c1ccc2c(n1)cnnc2,,0,0.40384615384615385,0.1346153846153846,0.5384615384615384,4 +Fc1ccc(cc1)C(=O)/C=C/c1ccccc1,,0,0.7272727272727273,0.0,0.7272727272727273,10 +CC1(CO1)C1CO1,,1,0.13262999246420498,0.8673700075357951,1.0,10 +ICI,,,,,0.0,0 +OO[C@@H]1CCCc2c1cccc2,,0,0.25382422267559657,0.24617577732440338,0.5,27 +[O-][N+](=O)c1ccc2c(c1)cccc2C,,1,0.06543121457326821,0.9345687854267317,1.0,41 +Clc1ccc(c(c1)Cl)COC(=O)c1cccc2c1nccc2,,0,0.8095238095238095,0.0,0.8095238095238095,2 +CC1=CC(C)(C)Nc2c1cccc2,,0,0.43007978677965525,0.09933197792622714,0.5294117647058824,4 +Oc1ccc(cc1)C(c1ccccc1)(C)C,,0,0.5506065569326769,0.3243934430673231,0.875,153 +O=C/C=C/c1ccccc1[N+](=O)[O-],,0,0.41394658753709207,0.22891055532005092,0.6428571428571429,3 +OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,,0,0.37734039929759633,0.12265960070240363,0.5,57 +Oc1c2c(OC3C2CCO3)cc2c1c(=O)c1c(o2)cccc1O,,0,0.7272727272727273,0.0,0.7272727272727273,8 +Nc1ccc2c(c1)[nH]c1c2cccc1,,1,0.0,0.8181818181818182,0.8181818181818182,12 +COc1cc2O[C@H]3[C@H](c2c2c1c1CCOC(=O)c1c(=O)o2)C=CO3,,1,0.12976892861118622,0.8702310713888138,1.0,7 +BrC(C(Br)(C)C)COP(=O)(OCC(C(Br)(C)C)Br)OCC(C(Br)(C)C)Br,,0,0.21803502515333198,0.19863164151333473,0.4166666666666667,10 +CC(COC(=O)C=C)O,,0,0.4053186559397103,0.09468134406028975,0.5,29 +O=C(C(F)(F)F)Nc1scc(n1)c1ccc(o1)[N+](=O)[O-],,1,0.0,0.7500000000000001,0.75,2 +O=C(c1ccccc1)C(=O)C,,0,0.24896752560345695,0.19547691884098745,0.4444444444444444,33 +CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,,0,0.30434782608695654,0.0,0.30434782608695654,2 +O=C1CCC2(C(=C1)C1CC1C1C2CCC2(C1C1CC1C12CCC(=O)O1)C)C,,0,0.9745949424147746,0.025405057585225488,1.0,29 +OC/C=C/Cl,,1,0.07619047619047618,0.2095238095238095,0.2857142857142857,4 +Ic1cc(Cl)c2c(c1O)nccc2,,1,0.1792118505482532,0.38328814945174683,0.5625,32 +COc1nc2cc(cc(c2nc1OC)CBr)[N+](=O)[O-],,1,0.10551956342098408,0.3944804365790159,0.5,90 +COc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,,0,0.43636363636363634,0.2,0.6363636363636364,3 +CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,,0,0.7307692307692307,0.0,0.7307692307692307,2 +NNC(=O)c1[nH]c2c(c1N)cccc2,,1,0.13981358851548234,0.38650220095820187,0.5263157894736842,79 +OCCCC1(O)CCC2C1(C)CC(c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CCC21,,0,0.5945945945945946,0.0,0.5945945945945946,3 +CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,,0,0.5,0.0,0.5,2 +C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)OC,,0,0.7003653008434843,0.0913013658231824,0.7916666666666666,17 +COc1cc(cc(c1O)OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)OC1OC2COC(OC2C(C1O)O)C,,0,0.578125,0.42187499999999994,1.0,2 +CCCCCCCC(=O)Cl,,0,0.5058433215234984,0.049712234032057184,0.5555555555555556,108 +SC[C@@H](C(=O)O)NC(=O)C(S)(C)C,,0,0.8093385214007781,0.19066147859922178,1.0,4 +ClCCC(CBr)Br,,1,0.025914197083811454,0.418530247360633,0.4444444444444444,15 +OC(=O)c1ccc(c(c1)Cl)Cl,,0,0.7,0.0,0.7,3 +CC(=O)OCc1ccc(cc1)N=Nc1ccc(cc1)COC(=O)C,,1,0.17704569606801274,0.8229543039319873,1.0,5 +Brc1cc(Br)c(c(c1)Br)O,,0,0.44444444444444436,0.0,0.4444444444444444,8 +O=C(Cc1cnc(nc1N)C)N/C(=C(/SC(=O)c1ccccc1)\CCOC(=O)c1ccccc1)/C.Cl,,,,,0.6176470588235294,1 +Oc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],,1,0.03237326916459845,0.9676267308354016,1.0,28 +O=CC1=C[C@@]2(O)CC(C[C@H]2[C@]2([C@]1(C=O)C2)C)(C)C,,1,0.0,1.0,1.0,2 +NC1CC(OC(C1O)C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C,,1,0.03995833517351982,0.9600416648264801,1.0,19 +CCCCOB(OCCCC)OCCCC,,0,0.3081176680670399,0.0668823319329601,0.375,57 +OC(=O)c1cc(O)c2c(n1)c(O)ccc2,,1,0.2667660366784254,0.39990062998824116,0.6666666666666666,70 +OC(=O)CC[C@@H](C(=O)O)N.[K+],,0,0.8888888888888888,0.0,0.8888888888888888,4 +ClC(C(Cl)(Cl)Cl)(Cl)Cl,,,,,0.2,0 +O=C1c2ccccc2CCc2c1cccc2,,1,0.22080288731430991,0.37919711268569006,0.6,87 +BrC=C,,,,,0.25,1 +Oc1ccc(cc1)O,,0,0.5735294117647058,0.1764705882352941,0.75,4 +COC(=O)[C@H]1c2cc3C(=O)c4cccc(c4C(=O)c3c(c2[C@@H](C[C@@]1(O)CC)O)O)O,,1,0.0,0.6216216216216216,0.6216216216216216,5 +OC(=O)C1OC(Oc2ccc3c4c2ccc2c4c(cc3)cc3c2cccc3)C(C(C1O)O)O,,0,0.8095238095238095,0.0,0.8095238095238095,2 +C1CC2CCc3c(C42C(C1)O4)cccc3,,0,0.41709269994820214,0.027351744496242305,0.4444444444444444,12 +[O-][N+](=O)c1cccc2c1oc1c2cccc1,,1,0.0,0.7142857142857143,0.7142857142857143,6 +NCCCNCCCN,,0,0.5011648791502027,0.0988351208497973,0.6,25 +O=NN1CCN(CC1)N=O,,1,0.00783704658433266,0.658829620082334,0.6666666666666666,57 +CNC[C@@H](c1ccc(c(c1)O)O)O,,0,1.0,0.0,1.0,4 +COC(=O)Nc1nc2c([nH]1)cccc2,,0,0.5357142857142857,0.17857142857142855,0.7142857142857143,4 +CCCCCCCCCCCCCl,,0,1.0,0.0,1.0,2 +O=NN1CC(=O)NC1=O,,1,0.10777517557809267,0.35376328596036893,0.46153846153846156,13 +CN1CCc2c3[C@H]1[C@H](O)c1ccccc1-c3c1c(c2)OCO1,,1,0.0,1.0,1.0,5 +NC(=O)Nc1cccc2c1nccc2,,1,0.16502523224019214,0.23497476775980788,0.4,113 +OO[C@@H]1C=C2C[C@@H](O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@H]([C@@]1(C)CC2)[C@@H](CCCC(C)C)C)C,,0,0.7264397610729179,0.2735602389270822,1.0,6 +CC(S)C,,,,,0.16666666666666666,0 +CN(CCN(c1ccccn1)Cc1cscc1)C.Cl,,0,0.9444444444444444,0.0,0.9444444444444444,4 +Cc1c2ccc3c(c2nc2c1cccc2)cccc3,,1,0.12850705572250415,0.6572072299917816,0.7857142857142857,16 +OCc1c2ccc3c(c2c(c2c1cccc2)CO)cccc3,,1,0.23661946439225823,0.58156235378956,0.8181818181818182,12 +C=CCCC(C=O)CC,,0,0.43974050937049497,0.060259490629505044,0.5,17 +O1C[C@@H]1COc1ccccc1,,1,0.0,0.8888888888888888,0.8888888888888888,15 +OCC(=O)Nc1c(CC)cccc1CC,,0,0.40702767935002343,0.2083569360345921,0.6153846153846154,24 +CC(=O)C1C(=O)C=C2C(C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O,,,,,1.0,1 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-Cc1c2[C@H]3N[C@H]3c3c(-c2cc2c1cccc2)cccc3,,1,0.04358881220486741,0.670696902080847,0.7142857142857143,14 -CCOC(=O)C=C,,0,0.506206750596456,0.11879324940354397,0.625,34 -BrC(C(C)(C)C)C(=O)Nc1ccccc1,,1,0.46153846153846145,0.5384615384615384,1.0,3 -CC(=O)[C@@H]1C(=O)C=C2[C@](C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O,,,,,1.0,1 -CCN(c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N(CC)CC)CC,,1,0.2866242038216561,0.713375796178344,1.0,3 -CCN(c1ccc(cc1)N=Nc1ccc(cc1)[N+](=O)[O-])CC,,1,0.16059760503135853,0.5894023949686414,0.75,9 -NNc1ccccc1.Cl,,1,0.27983680165693464,0.5534965316763988,0.8333333333333334,19 -O=C1C=C(C)C(=O)C(=C1)C,,0,0.625,0.0,0.625,2 -O[C@@H]1[C@@H](O)[C@@H](O[C@@H]1n1ccc(nc1=O)N)COP(=O)(O)O,,0,0.65,0.0,0.65,7 -Nc1ccc(cc1)S(=O)(=O)Nc1cnc2c(n1)cccc2Cl,,0,0.21364181420841957,0.1613581857915804,0.375,34 -Cc1ccc2-c3c4c(-c2c1)cc1ccccc1c4cc1c3cccc1,,1,0.0635073978697792,0.9364926021302208,1.0,45 -CCCCCCCCCCCCCCCC(=O)O,,0,1.0,0.0,1.0,13 -COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],,1,0.0,0.5555555555555556,0.5555555555555556,2 -OC(=O)c1cn2C(C)COc3c2c(c1=O)cc(c3C1(N)CC1)F,,0,0.5075014595476404,0.4924985404523597,1.0,17 -ClCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,,1,0.14485608774936082,0.5824166395233664,0.7272727272727273,15 -ON1c2ccccc2/C(=N\c2ccccc2)/C1(c1ccccc1)c1ccccc1,,0,0.5263157894736842,0.0,0.5263157894736842,4 -O[C@@H]1[C@H](O)[C@@H](O)CO[C@H]1N(c1ccc(cc1)[N+](=O)[O-])N=O,,1,0.20195838433292534,0.4296205630354957,0.631578947368421,3 -N#Cc1cc(c2ccncc2)c([nH]c1=O)C,,1,0.13749220212102306,0.1482220835932626,0.2857142857142857,4 -C[C@@H]1C[C@H]2OC(=O)[C@@]3([C@H]2[C@H]([C@@]2([C@H]1C=CC2=O)C)O[C@]3(C)O)C,,0,0.3333333333333333,0.0,0.3333333333333333,3 -CCCC(=O)O,,0,0.4387055249054891,0.06129447509451089,0.5,50 -CN(c1ccc(cc1)/C=C/C(=O)c1ccccc1)C,,0,0.5004780267786484,0.1661886398880182,0.6666666666666666,12 -NC(=O)Nc1cc(ccc1O)[C@@H](CNC(C)(C)C)O.Cl,,0,0.8581830929317044,0.08626135151274013,0.9444444444444444,18 -Cc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,,1,0.11069986956759628,0.7781890193212927,0.8888888888888888,32 -O=C(c1ccccc1)N(OC(=O)C)OCc1ccc(cc1)C(C)(C)C,,1,0.0,0.8235294117647058,0.8235294117647058,9 -CC(C(=O)NCc1ccc(cc1)Cl)Br,,1,0.0,1.0,1.0,7 -N#C/C(=C(/C#N)\N)/N,,,,,0.16666666666666666,0 -C[C@@H](ON=O)CC,,1,0.0,0.36363636363636365,0.36363636363636365,2 -Brc1ccc2c(c1)c(N)c1c(n2)cccc1,,1,0.0,0.6666666666666666,0.6666666666666666,4 -Cn1nc(c(c1)C(=O)O)C(F)F,,0,0.2916666666666667,0.0,0.2916666666666667,6 -CCCC[C@H](COC(=O)c1ccccc1C(=O)OC[C@@H](CCCC)CC)CC,,0,0.8,0.0,0.8,13 -CCCCON=O,,1,0.0,0.875,0.875,2 -Nc1cccc2c1c1ccccc1cc2,,1,0.0,0.8888888888888888,0.8888888888888888,20 -O=c1oc2ccc(cc2c2c1cccc2)[N+](=O)[O-],,1,0.0,0.8235294117647058,0.8235294117647058,7 -CC(CC(=O)Nc1snc2c1cccc2)C,,0,0.46415541182362996,0.22334458817637004,0.6875,6 -Cc1ccc2c(c1)c1ccc3c(c1cc2)ccc1c3cccc1C,,1,0.13326948953605794,0.7667305104639421,0.9,50 -Oc1ccc2c(c1)c1c(cc2)ccc2c1n(C)cc2,,1,0.0,0.6470588235294119,0.6470588235294118,3 -Oc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+],,0,0.9333333333333333,0.0,0.9333333333333333,3 -O=C(c1ccccc1O)Oc1ccccc1,,0,0.34886960361533104,0.23446372971800225,0.5833333333333334,96 -N1CC1,,0,0.6346809547004385,0.3653190452995616,1.0,11 -CO/N=C(\c1ccccc1COc1cc(O)ccc1C)/C(=O)O,,0,0.9047619047619048,0.0,0.9047619047619048,4 -NCCCCC(C(=O)NC(C(=O)NC(C(=O)O)CCCCN)Cc1c[nH]c2c1cccc2)N,,0,0.33593160920416865,0.07432480105224162,0.41025641025641024,22 -CCCCOCCOCCSC#N,,0,0.4781641380866348,0.06729040736791055,0.5454545454545454,25 -CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1ccc(cc1)[N+](=O)[O-])CC,,1,0.0,0.6896551724137931,0.6896551724137931,2 -CCOC(=O)OC(=O)OCC,,0,0.5714285714285714,0.0,0.5714285714285714,3 -C[C@H]1CC[C@@H]([C@H](C1)O)C(C)C,,0,0.897033002139607,0.10296699786039296,1.0,19 -Brc1c(Oc2c(Br)c(Br)c(c(c2Br)Br)Br)c(Br)c(c(c1Br)Br)Br,,0,0.625,0.0,0.625,7 -O=Nc1c(C)n(n(c1=O)c1ccccc1)C,,1,0.2436122094083427,0.2563877905916573,0.5,7 -COc1nsc2c1cc(cc2)[N+](=O)[O-],,1,0.0,0.7499999999999999,0.75,5 -c1cc2cccc3c2c(c1)CC3,,1,0.0,0.5454545454545454,0.5454545454545454,4 -CCCCCCOC(=O)C(=C)C,,0,1.0,0.0,1.0,9 -NC(=S)c1c(Cl)cccc1Cl,,0,0.3030353050224426,0.060601058613921045,0.36363636363636365,37 -[O-][N+](=O)c1ccc2c3c1c1CCCCc1c1c3c(cc2)ccc1[N+](=O)[O-],,1,0.07733454871192907,0.7798083084309281,0.8571428571428571,19 -Brc1ccccc1,,0,0.6666666666666666,0.0,0.6666666666666666,2 -c1ccc2c(c1)cc(cc2)OCC1CO1,,1,0.0,1.0,1.0,11 -c1ccc2c(c1)nccn2,,1,0.2034944852711087,0.36793408615746276,0.5714285714285714,71 -C[n+]1c2ccccc2cc2c1cccc2N.Cl,,1,0.0,0.7333333333333333,0.7333333333333333,10 -Nc1ccc2c(c1)nc1c(n2)cc(cc1)N,,1,0.0,1.0,1.0,6 -O[C@H]([C@H](C(=O)O)O)C(=O)O.CCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C)CC(=C1)C,,1,0.0,0.84,0.84,4 -CN(C(=O)C#N)C,,,,,0.125,0 -C[C@H](C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,,0,1.0,0.0,1.0,3 -N#CCC#N,,,,,0.2,0 -CCCOC(=O)NCCC[NH+](C)C.[Cl-],,,,,0.18518518518518517,0 -Oc1ccc(cc1)c1ccc(cc1C)N,,1,0.0,0.6666666666666666,0.6666666666666666,2 -Nc1ccc2c(c1)cc1c(n2)cccc1,,1,0.05036168849006501,0.7829716448432683,0.8333333333333334,15 -Brc1cc(Br)cc(c1OCCOc1c(Br)cc(cc1Br)Br)Br,,0,0.4444444444444444,0.0,0.4444444444444444,5 -CCCC[C@H](CN)CC,,0,0.5299260568079939,0.02562949874756174,0.5555555555555556,118 -CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N,,1,0.33262646646372745,0.43660430276704176,0.7692307692307693,7 -BrC1C(Cl)C(Br)C(C(C1Br)Br)Br,,,,,1.0,1 -O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc(N)c2c1cccc2,,1,0.07904262941323989,0.6431795928089824,0.7222222222222222,17 -Cc1ccccc1c1c(N)[nH]n(c1=O)C(C)C,,1,0.08759131359528777,0.4124086864047123,0.5,98 -OS(=O)(=O)Oc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,,1,0.456140350877193,0.5438596491228069,1.0,5 -CC[C@@H](NCCN[C@@H](CO)CC)CO,,0,0.875,0.0,0.875,2 -N[C@H](C(=O)O)CS/C(=C/Cl)/Cl,,1,0.0,0.6153846153846154,0.6153846153846154,3 -CCOC(=O)[C@@H](C(=O)C)Cl,,0,0.750854943284644,0.249145056715356,1.0,25 -O[C@H]1C(OC[C@H]([C@@H]1O)O)Nc1ccc(cc1)C,,0,0.3995560488346282,0.18867924528301885,0.5882352941176471,3 -[O-][N+](=O)c1cccc2c1nccc2,,1,0.0,0.5882352941176471,0.5882352941176471,3 -Cc1cnc2c(n1)c1nc(n(c1c(c2C)C)C)N,,1,0.0,1.0,1.0,10 -BrCC(=O)c1cccc(c1)OC,,1,0.2704403506681877,0.31289298266514565,0.5833333333333334,106 -NC(=N)c1ccc2c(c1)[nH]c(c2N)C(=N)N,,0,0.5063982966275313,0.09360170337246869,0.6,11 -[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c([n+]1[O-])cccc2,,1,0.027869092917108863,0.9721309070828912,1.0,34 -CC(=O)Oc1ccc2c(c1)OC1(C2(C)OO1)C,,1,0.0,0.8333333333333334,0.8333333333333334,2 -O=C1c2ccccc2C(=O)c2c1ccc(c2[N+](=O)[O-])C,,1,0.0,0.8666666666666667,0.8666666666666667,5 -CCN(CCn1nc2-c3ccc(cc3Sc3c2c1ccc3CO)Cl)CC,,1,0.10469256182442184,0.4436945349497716,0.5483870967741935,3 -ClC(Cl)(Cl)Cl,,,,,0.0,0 -NCCN(c1c2ccccc2nc2c1ccc1c2cccc1)CCCl,,1,0.06074233188551877,0.3392576681144813,0.4,145 -OCCNc1ccc(cc1[N+](=O)[O-])N,,1,0.0,0.6875,0.6875,3 -O=CC1=C2CC(CC2(O)C(C2(C1(C=O)C2)C)O)(C)C,,1,0.0,0.6818181818181818,0.6818181818181818,2 -COC(=O)[C@@]12O[C@@]2(C)[C@@H](OC1=O)C(C)C,,1,0.18729821727762563,0.4555589255795173,0.6428571428571429,9 -CC[C@]1(OCCc2c1[nH]c1c2cc(cc1CC)O)CC(=O)O,,0,0.5255465278453505,0.1827868054879829,0.7083333333333334,4 -OC(=O)C1NC(C)c2c(C1)c1ccccc1[nH]2,,0,1.0,0.0,1.0,7 -CCc1ccccc1[N+](=O)[O-],,0,0.42424242424242425,0.24242424242424238,0.6666666666666666,6 -Nc1ccc2c(c1)cccc2,,1,0.15110361836970437,0.8488963816302958,1.0,25 -CC(c1cccc(c1O)C(C)(C)C)(C)C,,0,0.4767781000933638,0.02322189990663619,0.5,50 -C/C=C/c1ccc(c(c1)OC)O,,0,0.8802820520416609,0.1197179479583391,1.0,7 -CNC(=O)Nc1ccccc1,,0,0.6363636363636364,0.0,0.6363636363636364,4 -[O-][N+](=O)c1ccc2-c3c([C@H](c2c1)O)cccc3,,1,0.06318133228805393,0.6034853343786127,0.6666666666666666,10 -OC(=O)/C=C\C(=O)O.[Na+].[Na+],,0,0.75,0.0,0.75,3 -CC(=O)OCc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,,1,0.0,1.0,1.0,5 -Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O.O.O,,0,0.5501797310814248,0.3942647133630195,0.9444444444444444,13 -OCc1ccc2c(c1)nc1c(c2CO)ccc2c1cccc2,,1,0.15144433511386,0.6610556648861399,0.8125,6 -CNc1ccc2c(c1N)nc(cn2)C,,1,0.08190329774036942,0.4736522578151861,0.5555555555555556,28 -[O-][N+](=O)c1cccc2c1cccc2[N+](=O)[O-],,1,0.03164577663606878,0.85724311225282,0.8888888888888888,80 -OC(=O)/C=C\C1C(C1(C)C)C(=O)O,,0,0.46153846153846156,0.0,0.46153846153846156,4 -COC(=O)C1=C(C(OC1=O)C)c1ccccc1,,1,0.11054879827074506,0.2423923781998432,0.35294117647058826,5 -ClCCCC(=O)/N=c/1\sn(c2c1cccc2)C(=O)CCCCl,,1,0.28857019003469925,0.3780964766319673,0.6666666666666666,25 -Nc1c(N=Nc2ccc(cc2)c2ccc(cc2)N=Nc2cc(c3c(c2N)cccc3)S(=O)(=O)O)cc(c2c1cccc2)S(=O)(=O)O,,1,0.3669178897262991,0.633082110273701,1.0,5 -[O-][N+](=O)c1ccc2c(c1)c1ccccc1o2,,1,0.0,0.8461538461538461,0.8461538461538461,12 -[O-][N+](=O)C1=Cc2c3c1cc1cccc4c1c3c(cc2)cc4,,1,0.0,0.8125,0.8125,5 -BrCC(=O)c1ccc(cc1)c1ccccc1,,1,0.26528050625924177,0.5124972715185361,0.7777777777777778,191 -CC[C@H]([N+](=O)[O-])[C@H](O)C,,0,0.32415165964538684,0.17584834035461322,0.5,14 -ClCc1ccc(cc1)C#N,,0,0.2814047214284899,0.21859527857151012,0.5,40 -COC1=C[C@@H]2[C@@H]3Cc4c([C@@]2(CC1=O)CCN3C)c(O)c(cc4)OC,,0,0.45161290322580644,0.0,0.45161290322580644,4 -BrC=C,,,,,0.25,1 -O[C@@H](c1ccc2c(c1)OCO2)[C@@H]1CO1,,1,0.0,0.5882352941176471,0.5882352941176471,2 -Nc1ccc(cc1)/C=C/c1ccc(cc1)N,,1,0.07898804873589202,0.7781548084069649,0.8571428571428571,10 -[O-][N+](=O)c1ccc(cc1)CNc1[nH]cnc2-c1ncn2,1,0,0.523730735409821,0.12332808811959088,0.6470588235294118,5 -Clc1c(Cl)ccc(c1Cl)Cl,,0,0.8,0.0,0.8,3 -ClCc1ccc(cc1)CCl,,0,0.6551724137931034,0.14482758620689656,0.8,7 -N#N=NCC(C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C,,1,0.0,0.5882352941176471,0.5882352941176471,3 -O[C@@H]1C=Cc2c([C@H]1O)ccc1c2nccc1,,1,0.3870967741935484,0.6129032258064516,1.0,2 -ClC1=C(Cl)C(C(=C1Cl)Cl)(Cl)Cl,,,,,0.3333333333333333,1 -CN(CCO[C@](c1ccccn1)(c1ccccc1)C)C,,0,0.6871113225173812,0.14622201081595215,0.8333333333333334,16 -O=C(c1ccc(cc1)[N+](=O)[O-])OC[C@@H]1OC1,,1,0.1237765412939117,0.43872345870608825,0.5625,344 -[O-][N+](=O)C1=Cc2c3c1cccc3ccc2,,1,0.0,0.8,0.8,4 -[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c(cc2)ccc1O,,1,0.02465326995057059,0.8503467300494293,0.875,42 -[O-][N+](=O)c1ccc2c(c1)ccc1c2cc2ccc3c(c2c1)cccc3,,1,0.0363515315453816,0.8803151351212851,0.9166666666666666,68 -Oc1ccc2c(c1/N=N/c1ccccc1)ccc(c2)S(=O)(=O)O,,0,0.722999659736591,0.2770003402634089,1.0,27 -ON=C1CCCCC1,,,,,0.2222222222222222,1 -ClCCNCCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl,,1,0.0,0.9259259259259259,0.9259259259259259,7 -ClOCl.[Cu+2],,0,0.25,0.0,0.25,2 -COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O,,1,0.0,1.0,1.0,10 -O=Nc1cc2c(c3c1cccc3)ccc1c2cccc1,,1,0.0,0.7,0.7,6 -COC(=O)[C@@]1(O[C@@]1(C)[C@@H](C(C)C)O)C(=O)N,,1,0.11410669717138104,0.385893302828619,0.5,6 -COc1nccc(c1S(=O)(=O)N)C(F)(F)F,,0,0.3684210526315789,0.0,0.3684210526315789,4 -C=CC(=O)OCCCCCC(C)C,,0,0.7272727272727273,0.0,0.7272727272727273,6 -S=C=Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-],,1,0.1067581330419167,0.46467043838665467,0.5714285714285714,387 -CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1,,0,0.16797834053602878,0.10474893219124394,0.2727272727272727,16 -ClCCN(CCCl)CCCC(Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C,,1,0.0,1.0,1.0,5 -OC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)[C@@]1(C)Cn1ccnn1,,,,,1.0,1 -Cc1c2[C@H]3O[C@H]3c3c(-c2cc2c1cccc2)cccc3,,1,0.03787024931247464,0.9621297506875254,1.0,22 -C=CC(=O)OCCOCCOCCOCCOC(=O)C=C,,0,1.0,0.0,1.0,4 -CN1CCN(CC1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)n(c1=O)O,,1,0.0,0.7407407407407407,0.7407407407407407,5 -ClC(c1ccccc1)(Cl)Cl,,0,0.33579935041501263,0.1642006495849874,0.5,44 -OCCN(CCO)C,,0,0.5067340067340067,0.15993265993265995,0.6666666666666666,16 -CCCCCCCCC=O,,0,1.0,0.0,1.0,2 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-N#CCCCCC#N,,0,0.5721997300944669,0.09446693657219973,0.6666666666666666,7 -Nc1nc(nc2c1ncn2c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.6363636363636364,0.6363636363636364,4 -[O-]S(=O)(=O)[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-],,0,1.0,0.0,1.0,3 -C=O,,,,,0.0,0 -[O-][N+](=O)c1ccccc1C(F)(F)F,,0,0.49763448396705806,0.1177501314175574,0.6153846153846154,5 -CCN=C=S,,1,0.106090373280943,0.19390962671905695,0.3,3 -CN(CCNC(=O)c1cccc2c1cc1ccccc1n2)C,,1,0.18249883013570428,0.6069748540748221,0.7894736842105263,8 -NC1CC(C)(C)N(C(C1)(C)C)O,,0,0.3760346434248753,0.06840980101956914,0.4444444444444444,8 -Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,,1,0.0817824377457405,0.14678899082568808,0.22857142857142856,3 -OC(=O)C1=CC2=CC[C@@H]3[C@@H]([C@]2(CC1)C)CC[C@]1([C@H]3CC[C@H]1C(=O)NC(C)(C)C)C,,0,0.9197333256398225,0.0802666743601776,1.0,8 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-[N-]=[N+]=NCc1ccccc1,,1,0.13563800506440604,0.264361994935594,0.4,7 -OC[C@@H]1O[C@H](CN=[N+](C)[O-])[C@H]([C@@H]([C@H]1O)O)O,,0,0.22321475820258316,0.11011857513075014,0.3333333333333333,18 -OCCN(CC(=O)N(C(Cc1ccccc1)(C)C)C)CC(=O)N(C(Cc1ccccc1)(C)C)C,,0,0.23529411764705882,0.0,0.23529411764705882,2 -COC(C(Cl)Cl)(F)F,,,,,0.14285714285714285,0 -c1ccc2-c3c([C@H]4[C@@H](c2c1)N4)ccc1c3cccc1,,1,0.0,0.8181818181818182,0.8181818181818182,17 -ONC(=O)c1ccccc1,,1,0.0,0.7,0.7,3 -Oc1ccc(c(c1)C)C,,0,0.6666666666666666,0.0,0.6666666666666666,4 -CN(c1ccc(cc1)N=Nc1ccccc1)CCC#N,,1,0.0,1.0,1.0,4 -N#Cc1c(Cl)cccc1Cl,,0,0.3334467150547714,0.0665532849452286,0.4,48 -N#CCc1cn(c2c1cccc2)N=O,,1,0.0722509770782719,0.4571607876276105,0.5294117647058824,5 -OC1C=Cc2c(C1O)c([N+](=O)[O-])c1c(c2)c2ccccc2cc1,,1,0.23443100358422944,0.7100134408602151,0.9444444444444444,14 -BrCC(COP(=O)(OCC(CBr)(Br)C)OCC(CBr)(Br)C)(Br)C,,0,0.2914965348921931,0.09311884972319148,0.38461538461538464,11 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-FC(=C(F)F)Cl,,,,,0.16666666666666666,0 -C/C=C\1/C[C@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@@+]3([C@H]2[C@H](OC1=O)CC3)[O-],,0,0.4975453903389985,0.46541757262396444,0.9629629629629629,10 -OCC(CBr)(Br)C,,0,0.25152838427947605,0.14847161572052403,0.4,4 -Cc1ccc2c(c1)c1cc3ccccc3cc1cc2,,1,0.09449164760929794,0.9055083523907019,1.0,50 -CN(CCNC(=O)c1cccn2c1nc1ccccc1c2=O)C,,1,0.14532611087077832,0.45467388912922163,0.6,28 -c1ccc2c(c1)c1ccc3c4c1c(c2)[C@H]1O[C@H]1c4ccc3,,1,0.0,1.0,1.0,25 -O=C/C=C/c1ccccc1Cl,,0,0.36705736422424284,0.1783971812303025,0.5454545454545454,44 -CC(=O)Nc1c(O)cc2-c3c(-c4c2c1ccc4)cccc3,,1,0.0,0.6470588235294118,0.6470588235294118,2 -O[C@H](COC(=O)C(=C)C)COc1ccc(cc1)C(c1ccc(cc1)OC[C@@H](COC(=O)C(=C)C)O)(C)C,,0,1.0,0.0,1.0,2 -O=C(N[C@H](C(=O)O)C)COc1ccc(cc1Cl)Cl,,0,0.7368421052631579,0.0,0.7368421052631579,6 -COc1nncc2c1cccc2,,0,0.35318015620317933,0.23015317713015407,0.5833333333333334,26 -OCc1ccc(cc1[N+](=O)[O-])N,,1,0.23600276488594849,0.5332280043448209,0.7692307692307693,6 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-CC(C(Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O,,0,0.6839873623402547,0.31601263765974547,1.0,58 -[O-][n+]1cccc2c1C=CC1C2O1,,0,0.3274229424849063,0.20591039084842708,0.5333333333333333,5 -Cc1cc2c(c3c1nc(cn3)c1ccccc1)nc(n2C)N,,1,0.16323005505775665,0.8367699449422433,1.0,6 -CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@H]([C@@H]3[C@@]1(OC(=O)C)C3(C)C)C=C(C[C@@]1([C@H]2C=C(C1=O)C)O)CO,,0,0.16899607198319172,0.0749063670411985,0.24390243902439024,3 -Clc1c(S)c(Cl)c(c(c1Cl)Cl)Cl,,0,0.3733269826149084,0.02667301738509169,0.4,13 -CCOC(=O)C(NC(C(=O)N1C2CCCCC2CC1C(=O)O)C)CCc1ccccc1,,0,1.0,0.0,1.0,2 -CN(N=Nc1ccc(cc1)Cl)C,,1,0.0,1.0,1.0,2 -OCCP(=O)(O)O,,0,0.3333333333333333,0.0,0.3333333333333333,2 -ONc1ncnc2c1ncn2C,,1,0.0,0.6153846153846154,0.6153846153846154,2 -Nc1cccc2c1nc1c(N)cccc1n2,,1,0.0,1.0,1.0,3 -COP(=S)(Oc1c(Cl)cc(cc1Cl)C)OC,,0,0.2548197250192184,0.21184694164744824,0.4666666666666667,11 -N#Cc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-],,1,0.11963224162758927,0.7375106155152678,0.8571428571428571,7 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-C=CC(=O)OCCCCOC(=O)C=C,,0,0.875,0.0,0.875,6 -O=C(c1ccccc1NS(=O)(=O)O)N(C)C,,0,0.24531988281800018,0.05097641347829613,0.2962962962962963,6 -c1ccc2-c3ccc4c(c3C3C(c2c1)O3)cccc4,,1,0.08113326170076289,0.918866738299237,1.0,23 -Cc1cccc(c1N)C,0,1,0.0,0.6666666666666666,0.6666666666666666,4 -OC(=O)c1c(Cl)ccc2c1nc(O)c(c2)C,,0,0.5439742843982278,0.0671368267128833,0.6111111111111112,15 -OC[C@H]1O[C@H](C[C@@H]1O)n1cc(I)c(=O)[nH]c1=O,,0,0.500284242534043,0.149715757465957,0.65,21 -Cc1cc2c(c3c1cccc3)ccc1c2cccc1,,1,0.13018039283006452,0.7587084960588244,0.8888888888888888,40 -COc1cccc2c1C1(C)OOC1(O2)C,,1,0.2061855670103093,0.4604810996563574,0.6666666666666666,3 -BrCc1c2ccc3c(c2cc2c1cccc2)cccc3,,1,0.06417736289381563,0.8358226371061844,0.9,12 -Fc1cnc2c(c1)ccc1c2cc(F)cn1,,1,0.34516876802171087,0.5009850781321352,0.8461538461538461,5 -OCC(Cl)Cl,,,,,0.2,0 -Fc1cnc2c(c1)cc(c1c2cccc1)F,,0,0.3884360672440143,0.38079470198675497,0.7692307692307693,4 -COCOC,,,,,0.25,1 -CCN(CC)N,,0,0.18181818181818182,0.10389610389610389,0.2857142857142857,3 -c1ccc2c(c1)cc1-c3cccc4c3c(-c1c2)ccc4,,1,0.07562376237623762,0.9243762376237623,1.0,75 -CC(=O)/C=C\c1ccc2c(c1)OCO2,,1,0.48148148148148157,0.5185185185185186,1.0,3 -C1CCc2c(C1)cccc2,,0,0.323100293772003,0.17689970622799703,0.5,76 -C[C@H]1CC[C@@H]2[C@@H](C1)[C@@H](CC[C@@H]2C)C(C)C,,0,0.42696897280826956,0.12858658274728607,0.5555555555555556,28 -Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1c[nH]n(c1=O)C,,,,,0.5185185185185185,1 -Cc1cccc(c1)C(=O)O,,0,0.7777777777777778,0.0,0.7777777777777778,3 -c1ccc(nc1)c1cccc(n1)c1ccccn1,,1,0.2835011277157802,0.5736417294270769,0.8571428571428571,177 -CC(COC[C@@H]1OC1)(COC[C@@H]1OC1)C,,1,0.03272676032208886,0.4117176841223556,0.4444444444444444,27 -Fc1ccc2c(c1)n(c(c2Br)C)S(=O)(=O)c1ncn(n1)S(=O)(=O)N(C)C,,,,,0.3548387096774194,1 -OC(=O)C(c1cc(ccc1O)OS(=O)(=O)C)(C)C,,0,0.1494949494949495,0.07272727272727272,0.2222222222222222,3 -O=C(C(Cl)(Cl)Cl)Nc1snc2c1cc(C)cc2,,1,0.3288888888888889,0.3377777777777778,0.6666666666666666,4 -CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,,0,0.5384615384615384,0.0,0.5384615384615384,2 -COc1cc(ccc1O)CC1CO1,,1,0.0,1.0,1.0,6 -CC(S(=O)(=N)C)c1ccc(nc1)C(F)(F)F,,0,0.6666666666666666,0.0,0.6666666666666666,5 -[O-][N+](=O)c1cc(ccc1c1ccccc1[N+](=O)[O-])[N+](=O)[O-],,1,0.02591467060934094,0.8831762384815681,0.9090909090909091,64 -O[C@@H]1C=Cc2c([C@H]1O)cc(c1c2cc2ccccc2c1)C,,1,0.078344052426573,0.9216559475734271,1.0,26 -O=C1N(SC2CCCCC2)C(=O)c2c1cccc2,,0,0.3023002771662021,0.15923818437225948,0.46153846153846156,10 -OCCNCCn1c2-c3ccccc3C(=O)c2c2c(c1=O)cccc2,,1,0.14120602433233853,0.20879397566766147,0.35,21 -O=CC(=C(C)C)Cl,,1,0.043923865300146414,0.3310761346998536,0.375,6 -OC(=O)COc1ccc(cc1Cl)Cl,,0,0.9166666666666666,0.0,0.9166666666666666,10 -C/C=C(/C(=C/C)/c1ccc(cc1)O)\c1ccc(cc1)O,,0,0.2697239116951143,0.10527608830488568,0.375,65 -Clc1ccc(cc1)OC(C(=O)C(C)(C)C)n1cncc1,,0,0.9346199612379115,0.0653800387620885,1.0,13 -[O-][N+](=O)c1cc2c(N)snc2cc1,,1,0.0930008005309246,0.46949919946907537,0.5625,419 -C=CC(=C)Cl,,,,,0.25,1 -O=NN(C[C@]1(O)OC[C@H]([C@H]([C@H]1O)O)O)CC(=O)O,,1,0.15077313384076008,0.24053121398532692,0.391304347826087,11 -OC(=O)C[N+](C)(C)C,,,,,0.14285714285714285,0 -Nc1ccc(c(c1)C(F)(F)F)Cl,,1,0.19400599518230968,0.30599400481769035,0.5,85 -O=NN(Cc1ccc(cc1)Cl)C,,1,0.1616341030195382,0.4747295333440983,0.6363636363636364,4 -C=C[C@@H]1CC[C@@]2([C@H](C1)O2)C,,0,0.5,0.0,0.5,4 -Cc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],,1,0.1018878759555542,0.625384851317173,0.7272727272727273,16 -COc1ccc(c2c1C(=O)c1ccccc1C2=O)N,,1,0.0,0.7142857142857143,0.7142857142857143,6 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,,0,0.6071428571428571,0.0,0.6071428571428571,4 -Cc1cnc2c(n1)c1nc(n(c1c(c2)C)C)N,,1,0.0,1.0,1.0,11 -COc1cc(=O)[nH]c(=O)[nH]1,,0,0.4710419754542592,0.0744125700002862,0.5454545454545454,6 -Clc1ccc(c(c1)Cl)Oc1ccc(cc1)N(C(=O)C)O,,1,0.22455506117908788,0.40044493882091214,0.625,3 -O=C1c2c(N)ccc(c2C(=O)c2c1c(N)ccc2N)N,,1,0.0,0.6666666666666666,0.6666666666666666,3 -Cc1ccc(cc1)N(C)C,,1,0.0,0.5833333333333334,0.5833333333333334,4 -O=CC1=CC2(O)CC(CC2C(C=C1C=O)C)(C)C,,1,0.3461538461538462,0.6538461538461539,1.0,2 -Oc1ccc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2,,1,0.10653728294177732,0.8934627170582227,1.0,33 -OCCNc1ccc(cc1)N=Nc1ccc(cc1)N(CCO)CCO,,0,0.6,0.0,0.6,2 -CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](O[C@@H]1[C@H](NC(=O)C)[C@H](O)O[C@@H]([C@H]1O)CO)C)C,,0,0.7441860465116279,0.0,0.7441860465116279,11 -O=C(c1ccc(cc1)C(=O)C)NN(C(C)(C)C)C(=O)c1cc(cc(c1)C(=O)O)C(=O)O,,0,0.5258564285780516,0.09319119046956753,0.6190476190476191,26 -N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,,0,0.6363636363636364,0.0,0.6363636363636364,2 -NC(=N)C(N=NC(C(=N)N)(C)C)(C)C,,,,,0.8333333333333334,1 -COc1cc2O[C@@H]3[C@H](c2c2c1c1CC[C@@H](c1c(=O)o2)O)C=CO3,,1,0.0,0.8,0.8,6 -BrCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,,1,0.0,0.8,0.8,18 -[O-][N+](=O)c1ccccc1Br,,1,0.0,0.7272727272727273,0.7272727272727273,3 -S=C(NC1CCCCC1)NC1CCCCC1,,1,0.11764705882352941,0.1323529411764706,0.25,2 -C1COCCOC2CCCCC2OCCOCCOCCOC2C(OCCO1)CCCC2,,0,1.0,0.0,1.0,4 -O(C[C@@H]1OC1)CCOC[C@@H]1OC1,,1,0.0,0.6666666666666666,0.6666666666666666,3 -O(Cc1ccccc1)CC1OC1,,1,0.0,1.0,1.0,3 -Nc1cnc2c(c1)cccc2,,1,0.3050847457627119,0.3872229465449804,0.6923076923076923,2 -CNC(=O)NC,,0,0.2826626344209081,0.1459087941505204,0.42857142857142855,11 -CNC(=O)N(C(=O)C)O,,0,0.3181818181818182,0.18181818181818182,0.5,6 -N#N=NCC(C(C(C(C=O)O)O)O)O,,1,0.0907415936191975,0.5092584063808024,0.6,15 -COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1CCCC2)C,,1,0.0,0.6956521739130435,0.6956521739130435,14 -CCCCCCCCC(=O)OCC=C,,0,0.9557599885394088,0.044240011460591054,1.0,116 -OC(=O)O.[K+].[K+],,0,0.6666666666666666,0.0,0.6666666666666666,4 -CCCCCCCCCCCCCC=C,,0,1.0,0.0,1.0,6 -OC(=O)[C@](Cc1ccc(c(c1)O)O)(N)C,,0,0.5905511811023623,0.4094488188976378,1.0,4 -CCc1cc(N)cc(c1Cc1c(C)cc(cc1CC)N)C,,1,0.11965650818641665,0.29701015848025003,0.4166666666666667,26 -COc1c(OC)c2occc2c2c1ccc(=O)o2,,0,0.34234234234234234,0.3243243243243243,0.6666666666666666,4 -N#Cc1cc(c2ccncc2)c(nc1O)C,,1,0.13749220212102306,0.1482220835932626,0.2857142857142857,4 -NNc1nncc2c1ccnc2,,1,0.3070175438596491,0.40726817042606517,0.7142857142857143,2 -COc1cc(O)cc2c1cc([N+](=O)[O-])c1c2c2OCOc2cc1C(=O)O,,1,0.2711303767922641,0.608869623207736,0.88,4 -CCc1cc(CO)cc(c1C1(O)C(=O)N2N(C1=O)CCOCC2)CC,,,,,0.7222222222222222,1 -ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)c1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CC,,0,0.6538461538461539,0.0,0.6538461538461539,3 -CN([P+](N(C)C)(N(C)C)On1nnc2c1cccc2)C,,0,0.35712578285605007,0.10441267868241144,0.46153846153846156,4 -Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,,0,0.3752231058860838,0.32042906802695964,0.6956521739130435,12 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-CCC(=O)n1ncc(c(c1=O)Cl)Cl,,0,0.6428571428571429,0.0,0.6428571428571429,2 -CC(C(CCl)Br)Br,,1,0.1917189229066765,0.8082810770933235,1.0,8 -Ic1cc2cccnc2c(c1)C(=O)O,,0,0.6,0.0,0.6,3 -c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)C1C2O1,,1,0.0,1.0,1.0,27 -CC1=CC2CCCCC2c2c1cccc2,,1,0.17951679360719192,0.3829832063928081,0.5625,5 -O(CC1OC1)CCOCC1OC1,,1,0.0,0.6666666666666666,0.6666666666666666,3 -[O-][N+](=O)c1c(C)cc(c2c1nsn2)C,,1,0.15411107823016182,0.41731749319840955,0.5714285714285714,60 -[O-][N+](=O)c1ccc(o1)C(=O)OC,,1,0.014783256802972836,0.4558049784911449,0.47058823529411764,65 -OCCNc1ccc(cc1)/N=N/c1ccc(cc1)NCCO,,1,0.12920650144064755,0.325338953104807,0.45454545454545453,89 -Oc1cc(cc2c1C(=O)c1c(C2=O)cccc1O)C(=O)O,,1,0.20965346534653467,0.4778465346534654,0.6875,7 -ClCc1cccc2-c3c4c(-c12)cccc4ccc3,,1,0.24285127121132052,0.7571487287886794,1.0,15 -CC(c1cc(ccc1N)c1ccccc1)C,,1,0.13395989658803203,0.5933128306846953,0.7272727272727273,337 -C=CCn1cc2c3c1cccc3C1C(C2)N(C#N)CC(C1)C,,1,0.0,1.0,1.0,3 -[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)C(=O)O)cccc1,,1,0.0,0.75,0.75,4 -CN(c1ccc(cc1)/N=N/c1ccc2c(c1)cn[nH]2)C,,1,0.24585731770491687,0.7541426822950831,1.0,75 -Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,,1,0.08955705962907629,0.6495733751535324,0.7391304347826086,19 -Nc1ccc2c(c1)nc1c(n2)cccc1,,1,0.0,0.875,0.875,10 -OC(=O)CCN=N#N,,1,0.1193776427423645,0.24425872089399914,0.36363636363636365,20 -CCCO,,0,0.344125668779519,0.15587433122048103,0.5,25 -Cc1nc2c(nc1C)cc(c1c2nc(n1C)N)C,,1,0.0,0.7647058823529411,0.7647058823529411,9 -CCc1nccc(c1)C(=S)N,,,,,0.2,0 -[O-][N+](=O)c1ccc2c(c1)ccc1c2ccc2c1cccc2,,1,0.03342524337403635,0.9665747566259636,1.0,80 -Oc1cc(C)c2c(c1)oc(=O)c1c2cc(O)cc1O,,0,0.8421052631578948,0.0,0.8421052631578947,2 -CN(CCNC(=O)c1cccc2c1oc(c2)c1ccccc1)C,,1,0.18090750540656172,0.5559345998565961,0.7368421052631579,24 -CCCCCO,,0,0.9144893111638954,0.0855106888361045,1.0,7 -O=C(Nc1ccccc1)Nc1ccccc1,,0,0.3945457081791509,0.10545429182084906,0.5,61 -O[C@H]1[C@H](O)c2ccc(c3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-],,1,0.05257531213012103,0.947424687869879,1.0,18 -O=C(c1ccccc1)Nc1ccc2-c3c(Cc2c1)cccc3,,1,0.0,0.6111111111111112,0.6111111111111112,2 -N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,,0,0.696969696969697,0.0,0.696969696969697,5 -CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,,0,0.5625,0.0,0.5625,2 -CCCCCCCCOc1ccc(cc1)C(=O)O,,0,0.41550397919984405,0.08449602080015593,0.5,94 -Cl[C@H]1C=C[C@@H]2[C@@H]1[C@@]1(Cl)C(=C([C@@]2(C1(Cl)Cl)Cl)Cl)Cl,,0,0.4375,0.0,0.4375,7 -CC(=O)O.CCCCCCCCCCCCNC(=N)N,,0,0.23504831891420697,0.05066596680007873,0.2857142857142857,45 -OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1[N+](=O)[O-],,1,0.08537800804126776,0.6514640972218901,0.7368421052631579,26 -COc1cc(C[C@@H]2NCCc3c2cc(O)c(c3)O)cc(c1OC)OC.Cl,,0,0.5395083533819682,0.3979916466180317,0.9375,30 -CC(=O)Nc1ccc2-c3c(Cc2c1)cccc3,,1,0.3926969931629104,0.45345685299093574,0.8461538461538461,18 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-OCCOc1cc(O)c2c(c1)oc(c(c2=O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O)c1ccc(c(c1)OCCO)OCCO,,0,0.8823529411764706,0.0,0.8823529411764706,3 -CCOP(=S)(SCCl)OCC,,0,0.7272727272727273,0.0,0.7272727272727273,2 -OC(=O)C(CCl)Cl,,0,0.8718861209964411,0.1281138790035587,1.0,5 -NC(=O)CNC(=O)/C=N#N,,1,0.0,0.6153846153846154,0.6153846153846154,2 -ONc1cc(C)cc(c1)C,,1,0.21652086233262405,0.38347913766737596,0.6,48 -CO/N=C(/c1nsc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)C[n+]1ccn2c1cccn2,,0,0.34,0.0,0.34,4 -NC(=O)N(c1ccccc1)c1ccc(cc1)C(=O)O,,0,0.5229346379899288,0.11342899837370765,0.6363636363636364,47 -Nc1ccc(cc1)Oc1ccc(cc1)N,,1,0.0,1.0,1.0,5 -CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O,,0,0.3755532893460312,0.024446710653968796,0.4,12 -CNc1ccc2c(c1C)ncc(n2)C,,1,0.0,1.0,1.0,5 -Cc1ccccc1C.Cc1cccc(c1)C.Cc1ccc(cc1)C,,0,0.7183908045977012,0.1149425287356322,0.8333333333333334,6 -CNNCc1ccc(cc1)C(=O)NC(C)C.Cl,,0,0.9285714285714286,0.0,0.9285714285714286,4 -[O-][N+](=O)c1ccc(cc1)N=Nc1ccccc1,,1,0.24280959713874123,0.4238570695279254,0.6666666666666666,11 -CCS(=O)(=O)c1nc2n(c1S(=O)(=O)NC(=O)NC(=N)N)cccc2,,0,0.75,0.0,0.75,2 -Nc1ccc2c(c1)nc1c(c2)ccc(c1)N.Cl,,1,0.0,0.8999999999999999,0.9,8 -ONc1ncnc2c1ncn2Cc1ccccc1,,1,0.042888959885942,0.48342682958774214,0.5263157894736842,16 -CCCCCCCOc1ccccc1NC(=O)OCCN1CCCCC1,,0,0.9523809523809523,0.0,0.9523809523809523,3 -COc1cc(N=Nc2ccccc2)ccc1[N+](=O)[O-],,1,0.0,0.6428571428571429,0.6428571428571429,3 -CCC/N=N/O.[K+],,1,0.0,0.4444444444444444,0.4444444444444444,6 -Sc1ccccc1,,0,0.2134986225895317,0.16150137741046836,0.375,8 -ClCC(=O)Nc1c(CC)cccc1CC,,0,0.31908831908831914,0.29629629629629634,0.6153846153846154,2 -OC1C=CC2C(C1O)O2,,1,0.1888412017167382,0.8111587982832619,1.0,3 -CNC(=O)Oc1cccc2c1OC(C2O)(C)C,,0,0.631578947368421,0.0,0.631578947368421,2 +On1nnc2c1cccc2.O,,0,0.6653744547286163,0.2235144341602725,0.8888888888888888,6 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