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-rw-r--r--models/mutagenicity-mp2d/crossvalidation/0/test/predictions831
1 files changed, 0 insertions, 831 deletions
diff --git a/models/mutagenicity-mp2d/crossvalidation/0/test/predictions b/models/mutagenicity-mp2d/crossvalidation/0/test/predictions
deleted file mode 100644
index 247f216..0000000
--- a/models/mutagenicity-mp2d/crossvalidation/0/test/predictions
+++ /dev/null
@@ -1,831 +0,0 @@
-COC(=O)C1=C(C)C(OC1=O)(C)O,,1,0.11476878958059507,0.26023121041940495,0.375,5
-Nc1cccc2c1cc1ccccc1c2,,1,0.07629077832006166,0.7987092216799384,0.875,20
-O=Cc1cccc(c1)Cl,,0,0.7777777777777779,0.0,0.7777777777777778,4
-BrCCOC(=O)C(C(C(=O)OCCBr)O)O,,1,0.1439873417721519,0.4923762945914845,0.6363636363636364,4
-OC(COC(=O)C(=C)C)COc1ccc(cc1)C(c1ccc(cc1)OCC(COC(=O)C(=C)C)O)(C)C,,0,1.0,0.0,1.0,2
-Fc1ccc(cc1)n1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F,,1,0.0,0.5555555555555556,0.5555555555555556,2
-O=C1CCCO1,,0,0.5555555555555556,0.0,0.5555555555555556,2
-CCNc1nc(Cl)nc(n1)NC(C)(C)C,,0,0.7272727272727273,0.0,0.7272727272727273,4
-CC(Cc1ccc(cc1)[C@@H](C(=O)O)C)C,,0,1.0,0.0,1.0,14
-CNC(=O)Nc1cccc(c1)C(F)(F)F,,0,0.625,0.0,0.625,2
-COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,,0,0.48484848484848486,0.0,0.48484848484848486,4
-CC(CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C)C,,0,1.0,0.0,1.0,9
-CC/C(=C(/c1ccccc1)\c1ccc(cc1)OCCN(C)C)/c1ccccc1,,0,0.7769359331476323,0.2230640668523677,1.0,9
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-CC(=O)Oc1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1,,1,0.0,0.6111111111111112,0.6111111111111112,4
-ClCc1cccc(c1)[N+](=O)[O-],,0,0.4291400279880818,0.38904179019373647,0.8181818181818182,11
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-[O-][N+](=O)c1cc2c(cc1O)[nH]c1c2cccc1,,1,0.16313951029728932,0.5427428426438873,0.7058823529411765,9
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-[O-][N+](=O)c1ccc2c(c1)c1c([nH]2)c(C)cc(c1C)[N+](=O)[O-],,1,0.0,0.7368421052631579,0.7368421052631579,7
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-[O-][N+](=O)c1ccc2c(c1)nc1c(n2)cc(cc1)[N+](=O)[O-],,1,0.08993437071277609,0.810065629287224,0.9,9
-[O-][N+](=O)c1c2ccccc2cc2c1cccc2,,1,0.12924280851310044,0.7707571914868996,0.9,27
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-[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)ccc(c1)[N+](=O)[O-],,1,0.17790984625783532,0.8220901537421645,1.0,9
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-c1ccc2-c3cc4ccccc4cc3C3C(c2c1)N3,,1,0.0,1.0,1.0,20
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-[O-]C(=O)C(CCP(=O)(O)C)N.[NH4+],,0,0.28127791018115644,0.07586494696170067,0.35714285714285715,23
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-[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccc(cc1)[N+](=O)[O-])/sn2C(=O)c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.9523809523809522,0.9523809523809523,7
-CC(OC(=O)C1=C(C)N=C(C(=C(OC2CN(C2)C(c2ccccc2)c2ccccc2)O)C1c1cccc(c1)[N+](=O)[O-])N)C,,0,0.314768411801302,0.11023158819869798,0.425,24
-[O-][N+](=O)c1ccc2c(c1)ccc1c2cccc1,,1,0.03168281449857884,0.9683171855014212,1.0,82
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-C=CC(=O)OCCCCOC(=O)C=C,,0,0.8749999999999999,0.0,0.875,7
-CCCCOC(=O)C(OC(=O)C)(CC(=O)OCCCC)CC(=O)OCCCC,,0,0.524080128608345,0.09130448677627048,0.6153846153846154,46
-CC(c1ccc(cc1)NC(=O)N)C,,0,0.4066322370209296,0.2087523783636858,0.6153846153846154,3
-[O-][N+](=O)c1c(C)c(cc2c1C(C)(C)CC2(C)C)[N+](=O)[O-],,1,0.1637455157708468,0.30292115089581984,0.4666666666666667,71
-O=C(c1ccccc1N)OCCc1ccccc1,,0,0.6,0.0,0.6,3
-CCOCC(=O)O,,0,0.375,0.0,0.375,7
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-Fc1cnc2c(c1)c1ncccc1cc2,,1,0.39099867961980045,0.4551551665340457,0.8461538461538461,5
-ClCc1cccnc1,,0,0.3823389763231962,0.11766102367680377,0.5,34
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-Cc1ccccc1N=Nc1c(O)ccc2c1cccc2,,1,0.36733568622708884,0.6326643137729111,1.0,18
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-CN(CCO[C@@H](c1ccccc1C)c1ccccc1)C,,0,0.5051977736622218,0.24480222633777823,0.75,28
-CC(=O)Nc1cc2Cc3c(-c2cc1O)cccc3,,1,0.181482575924685,0.4851840907419816,0.6666666666666666,8
-NNc1nncc2c1ccnc2,,1,0.3070175438596491,0.40726817042606517,0.7142857142857143,2
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-Cc1ncc2c(n1)CCC2,,,,,0.2727272727272727,1
-COc1cc(Oc2ccc(cc2Cl)Cl)cc(c1)[N+](=O)[O-],,1,0.21091445427728617,0.47329607203850343,0.6842105263157895,3
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-C[C@@H]1NC(=O)S[C@H]1c1ccc(cc1)Cl,,0,0.41774255070016386,0.08225744929983612,0.5,31
-OCC(Cl)(Cl)Cl,,,,,0.2,0
-N#N=NCC(Cn1cnc2c1nc(N)nc2Cl)O,,1,0.0,0.6666666666666666,0.6666666666666666,2
-Oc1ccc2c(c1)c1c(cc2)[nH]c2c1c1ccccc1cc2,,1,0.0979266386177234,0.9020733613822767,1.0,19
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-[O-][n+]1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,,1,0.1761756855705411,0.5738243144294589,0.75,5
-ClC1C2C(Cl)C(C(C1Cl)(C2(C)C(Cl)Cl)C(Cl)Cl)Cl,,0,0.4657444005270092,0.11758893280632411,0.5833333333333334,5
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-Cl[C@H](C#N)Br,,,,,0.14285714285714285,0
-O1C=CC2C(C=C1)O2,,,,,0.2222222222222222,1
-Nc1c(/N=N/c2ccc(cc2)c2ccc(cc2)/N=N/c2cc(c3c(c2N)cccc3)S(=O)(=O)O)cc(c2c1cccc2)S(=O)(=O)O,,1,0.3669178897262991,0.633082110273701,1.0,5
-COC(CCOC(=O)C)C,,0,0.24271145387657841,0.17395521279008833,0.4166666666666667,14
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-O=C(/C=C/c1ccc(o1)[N+](=O)[O-])N/N=C/c1ccc(o1)[N+](=O)[O-],,1,0.0,0.6111111111111112,0.6111111111111112,10
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-CNc1ccc2c(c1C)nc(cn2)c1ccccc1,,1,0.0,0.625,0.625,3
-c1ccc(cc1)c1ccccc1,,1,0.2928571428571428,0.7071428571428572,1.0,20
-[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c([C@H]3[C@@H]2O3)ccc1,,1,0.0,0.75,0.75,19
-Cc1ccc(c2c1ccc1c2cccc1)C,,1,0.223465581614889,0.676534418385111,0.9,51
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-[Al]#P,,,,,0.0,0
-C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@@]1(C)C(=O)C=C[C@H]1[C@@H](C2)C,,0,0.6086956521739131,0.0,0.6086956521739131,2
-CCc1cc2C(=O)CCc2c2c1c1ccccc1cc2,,1,0.0,0.7222222222222222,0.7222222222222222,7
-OS(=O)(=O)O.Cc1ccc(cc1)[N+]#N,,0,0.4585393677133796,0.2414606322866204,0.7,33
-COc1cc(OC)c2c(c1)c(OC)c1c(n2)occ1,,1,0.0,0.6666666666666666,0.6666666666666666,8
-[O-][N+](=O)c1cccc2c1nccc2,,1,0.0,0.5882352941176471,0.5882352941176471,3
-CN(Cc1ccccc1)C,,0,0.21624297705400075,0.14739338658236292,0.36363636363636365,38
-O=NN(CC(=O)C)C[C@H](O)C,,1,0.019687717839920953,0.4803122821600791,0.5,17
-[O-][N+](=O)c1cc(ccc1n1cnc2c1ncnc2N)[N+](=O)[O-],,1,0.0,0.8,0.8,4
-O1C2C1c1cccc3c1-c1c2cccc1C1C3O1,,1,0.10298554041402266,0.5220144595859774,0.625,6
-CN(CCNC(=O)c1cccc2c1oc(n2)c1ccccc1)C,,1,0.21601634582951865,0.4203472905341177,0.6363636363636364,28
-CO[C@@H]1OC(=O)C(=C1C(Cl)Cl)Cl,,1,0.0,1.0,1.0,2
-COc1cccc(c1)/C=C/c1ccc(cc1)N,,1,0.0,0.8333333333333334,0.8333333333333334,6
-O=C(C1(C)OC1)NCc1ccccc1,,1,0.2616009979050321,0.738399002094968,1.0,32
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-Cc1cc(N)c(cc1N)C,,1,0.0,0.7142857142857143,0.7142857142857143,3
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-O=NN1C[C@H](C)N([C@@H](C1)C)N=O,,1,0.0,0.6666666666666666,0.6666666666666666,2
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-CCc1c(Br)c(Br)c(c(c1Br)Br)Br,,0,0.375,0.0,0.375,6
-O=C(c1ccccc1NS(=O)(=O)O)N(C)C,,0,0.20976556005098926,0.05690110661567736,0.26666666666666666,5
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-[O-][N+](=O)c1c(Cl)c(Cl)c2c(c1Cl)Oc1c(O2)c(Cl)c(cc1)Cl,,1,0.28150357916141905,0.343496420838581,0.625,50
-OC(=O)Cc1c[nH]c2c1cc(O)cc2,,0,0.6,0.0,0.6,3
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-CCCCCCCCCCCCCCCCCC(=O)O,,0,1.0,0.0,1.0,14
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-Ic1cc2cccnc2c(c1)C(=O)O,,0,0.6,0.0,0.6,2
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-[O-][N+](=O)c1cc(ccc1Cl)C(=O)O,,1,0.0,0.5714285714285714,0.5714285714285714,2
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-Nc1nc(O)c2c(n1)nn[nH]2,,0,0.4666666666666667,0.0,0.4666666666666667,5
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-O=C1CCC2=C3C=CC4(C(C3CCC2=C1)CCC4O)C,,0,1.0,0.0,1.0,5
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-CCCCCC[N+](=O)[O-],,0,0.875,0.0,0.875,2
-OC(=O)[C@]1(C)CCC[C@@]2([C@H]1CC[C@@]13[C@@H]2CC[C@](C3)(C(=C)C1)O)C,,0,0.616849821634109,0.10315017836589088,0.72,7
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-C[N+]1(C)CCOCC1.Cl,,0,0.8333333333333334,0.0,0.8333333333333334,5
-O=CN(c1ccc(cc1)[N+](=O)[O-])O,,1,0.09069153123735943,0.4426418020959738,0.5333333333333333,462
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-Cc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,,1,0.06156432890354706,0.8273245599853418,0.8888888888888888,43
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-Nc1ccc2c(c1N=Nc1ccccc1)cccc2,,1,0.0,0.7333333333333333,0.7333333333333333,3
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-[O-][N+](=O)c1ccc2c(c1)n[nH]c2,,1,0.0,1.0,1.0,4
-Oc1ccc2-c3c(Cc2c1)cc(cc3)[N+](=O)[O-],,1,0.09520179825618928,0.6190839160295251,0.7142857142857143,7
-N#CC(C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F)c1cccc(c1)Oc1ccccc1,,0,0.4402825321527866,0.07584650010527788,0.5161290322580645,28
-OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(nc1=O)N,,0,0.319977255249273,0.10859417332215553,0.42857142857142855,65
-C=CCOC(=O)C=C,,0,0.31600034834102586,0.08399965165897413,0.4,31
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-Cc1cccc2c1nn[nH]2,,1,0.27522935779816515,0.2803261977573905,0.5555555555555556,2
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-CCOP(=O)(N(C)C)C#N,,,,,1.0,1
-Fc1cccc2c1ccc1-c3c4c(-c21)cccc4ccc3,,1,0.09070027681253313,0.909299723187467,1.0,12
-COC(=O)c1ccc(nc1S(=O)(=O)N)C(F)(F)F,,0,0.5277358120085556,0.027819743547,0.5555555555555556,18
-n1ccc2c(c1)cc1c(c2)c2ccccc2cc1,,1,0.0,1.0,1.0,6
-CC(=O)[C@H](C(=O)Nc1ccccc1)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=N[C@@H](C(=O)Nc1ccccc1)C(=O)C,,0,1.0,0.0,1.0,2
-ClCc1c2ccccc2c(c2c1cccc2)CCl,,1,0.0,0.75,0.75,5
-N#CSCSC#N,,,,,0.15384615384615385,0
-ClCC(=O)Nc1snc2c1ccc(c2)Cl,,1,0.3067602040816327,0.4579456782713085,0.7647058823529411,5
-OCc1ccc2c(c1)c(C)c1c(-c3ccccc3C3C1O3)n2,,0,0.32908479376880867,0.2899628252788104,0.6190476190476191,2
-ClCC(C(=C)Cl)Cl,,0,0.3,0.0,0.3,3
-C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O,,0,1.0,0.0,1.0,5
-Clc1ccc(c(c1)Cl)C1(C=CCO1)Cn1cncn1,,0,0.46346717371295254,0.014793695852264942,0.4782608695652174,29
-O=C(c1ccccc1)Nc1ccc2c(c1)cc(c(c2O)/N=N/c1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O,,0,0.2648561676523598,0.2512728646057047,0.5161290322580645,99
-Cc1ccc(cc1)[C@H]1OC1,,1,0.3058660159944979,0.3191339840055021,0.625,115
-CCN(CCn1nc2c3c1Sc1cc(Cl)ccc1-c3c(cc2)CO)CC,,1,0.0,0.8076923076923077,0.8076923076923077,2
-Cc1cc(O)c(c(=O)o1)C(=O)C.[Na+],,0,0.9230769230769231,0.0,0.9230769230769231,3
-[O-][N+](=O)c1ccc2c(c1)nc1c(n2)ccc(c1)[N+](=O)[O-],,1,0.08993437071277609,0.810065629287224,0.9,9
-ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2nccc1)CC,,1,0.0,0.9565217391304348,0.9565217391304348,12
-Clc1nnc(c2c1cccc2)Cl,,1,0.30343088821505226,0.3632357784516143,0.6666666666666666,35
-ClCCP(=O)(O)O,,0,0.3333333333333333,0.0,0.3333333333333333,2
-NCCNC(=O)c1ccc(cn1)Cl,,0,0.16966580976863752,0.09120375544875377,0.2608695652173913,3
-OC(=O)CCCC[C@H]1SSCC1,,0,0.4347096588484527,0.019835795697001793,0.45454545454545453,25
-CC(=O)Nc1scc(n1)c1ccc(o1)[N+](=O)[O-],,1,0.0,0.7499999999999999,0.75,2
-CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O,,1,0.0,0.9444444444444444,0.9444444444444444,2
-COc1cc2OC3C(c2c2c1c1CCOC(=O)c1c(=O)o2)CCO3,,1,0.3584529505582137,0.6415470494417862,1.0,4
-O=C1NC(=O)C(N1)(c1ccc(cc1)O)c1ccccc1,,0,1.0,0.0,1.0,2
-CN1C2=Nc3c(C2C(c2c1cccc2)C)cccc3,,1,0.0,0.8333333333333334,0.8333333333333334,4
-OCNC(=O)c1ccc(cc1)Cl,,0,0.32780905057160775,0.20552428276172563,0.5333333333333333,52
-Cc1cc(C)c(cc1C)C,,0,0.31953519595933766,0.2804648040406623,0.6,31
-CN(CCCNc1c2ccccc2nc2c1c(ccc2Cl)[N+](=O)[O-])C,,1,0.0,0.8260869565217391,0.8260869565217391,11
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-CCCCCCCCCCCCCC(=O)[N-][N+](CC(O)C)(C)C,,0,0.3501427334521201,0.02485726654787993,0.375,41
-Cc1ccccc1,,0,0.8,0.0,0.8,5
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-N#C[Se]Cc1ccccc1,,,,,0.2222222222222222,1
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-C1CCO1,,0,0.3102030101505075,0.1897969898494925,0.5,16
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-[O-][N+](=O)c1ccc2c(c1)[nH]c1c2cccc1,,1,0.03562502034858666,0.8105288258052595,0.8461538461538461,20
-[O-][N+](=O)c1cc2[nH]c3c(c2cc1N)cccc3,,1,0.0,1.0,1.0,9
-[O-][N+](=O)c1c(cc2c3c1-c1ccccc1-c3ccc2)[N+](=O)[O-],,1,0.0,0.6923076923076923,0.6923076923076923,33
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-[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1C=CCC2,,1,0.12599211774671581,0.8740078822532841,1.0,8
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-O=CC=C(Cl)Cl,,1,0.0,0.3333333333333333,0.3333333333333333,8
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-C/C=C\C=C/C=O,,1,0.0,1.0,1.0,2
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-OS(=O)(=O)c1cc2cc(c(c(c2c(c1N=Nc1ccc(cc1)N=Nc1ccc(cc1N)N)O)N)N=Nc1ccc(cc1)N=Nc1ccc(cc1N)N)S(=O)(=O)O,,1,0.14493404489224895,0.8096114096532057,0.9545454545454546,11
-ClCC(Cl)(Cl)Cl,,,,,0.2,0
-COc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-],,1,0.2033898305084746,0.6537530266343825,0.8571428571428571,4
-SCCc1cnccn1,,0,0.5,0.0,0.5,5
-OCC(CBr)(CBr)CBr,,1,0.2605775688381464,0.4060890978285202,0.6666666666666666,9
-ONc1ccc2-c3c(Cc2c1)cccc3,,1,0.10508503088189665,0.4403695145726488,0.5454545454545454,204
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-[O-][N+](=O)c1cc(ccc1O)c1cccc(c1O)[N+](=O)[O-],,1,0.3505144008811605,0.4494855991188395,0.8,10
-Nc1ccc2c(n1)cccc2,,1,0.17549802000792997,0.40783531332540346,0.5833333333333334,150
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-O=C1OCC2(C(=C1)C(=CC1C2CCC2(C1CCC2(OC(=O)C)C(=O)C)C)Cl)C,,0,1.0,0.0,1.0,3
-CN(CC[C@H](c1ccccn1)c1ccccc1)C.OC(=O)/C=C\C(=O)O,,0,0.8124999999999999,0.0,0.8125,2
-COc1cccc(c1O)C=O,,0,0.5833333333333334,0.0,0.5833333333333334,2
-CCOP(=O)(O/C(=C\Br)/c1ccc(cc1Cl)Cl)OCC,,0,0.8205521472392638,0.1794478527607362,1.0,5
-COc1cc(OC)nc(n1)Cc1n(C)nc(c1C(=O)O)Cl,,0,0.2727272727272727,0.0,0.2727272727272727,9
-Sc1nc2c([nH]1)cccc2,,1,0.10891218423216302,0.266087815767837,0.375,35
-NCCNCCNCCN,,1,0.4757281553398057,0.524271844660194,1.0,6
-c1ccc2c(c1)ccc1c2cc2cccc3c2c1C1OC31,,1,0.0,1.0,1.0,28
-O=NN1CCCC[C@H]1C,,1,0.0,0.5,0.5,40
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-Cc1cc2ncccc2c2c1n(C)cn2,,1,0.0,0.6470588235294118,0.6470588235294118,4
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-[O-][N+](=O)c1ccc2c(c1)ncn2C,,1,0.0,1.0,1.0,3
-CC(=C)C1CCC(=C)C2C1C=C(C)C(=O)C1=C2C(=O)C(C1)(C)O,,,,,0.6538461538461539,1
-O=C1C=CC(=O)c2c1c(O)c(c(c2O)Cl)Cl,,0,0.30964089986788956,0.19035910013211038,0.5,12
-CCOc1ccc(cc1)N=[N+](c1ccc(cc1)OCC)[O-],,1,0.0,0.6428571428571429,0.6428571428571429,4
-N#CC(C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)C(=O)C1CC1,,0,0.43478260869565216,0.0,0.43478260869565216,3
-c1ccc2c(c1)cc1c(c2[C@@H]2CO2)ccc2c1cccc2,,1,0.0,0.9,0.9,5
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-CCCC[C@H](COC(=O)C(=C(c1ccccc1)c1ccccc1)C#N)CC,,0,0.4040209770147807,0.017031654564166648,0.42105263157894735,45
-c1ccc2c(c1)c(ccc2)C[C@H]1CO1,,1,0.0,1.0,1.0,7
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-OC(=O)C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,,0,0.2857142857142857,0.0,0.2857142857142857,3
-Cc1c2C3NC3c3c(-c2c(c2c1cccc2)C)cccc3,,1,0.0,0.7142857142857143,0.7142857142857143,8
-CC(Oc1ccc2c(c1)occ(c2=O)c1ccccc1)C,,1,0.23909009916512602,0.323409900834874,0.5625,57
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-O=C1CCC(=O)N1c1cc(Cl)c(c(c1)Cl)Cl,,0,0.7272727272727273,0.0,0.7272727272727273,3
-OC(=O)CS.[Na+],,0,0.8,0.0,0.8,11
-[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],,1,0.04216320674611308,0.6721225075396012,0.7142857142857143,16
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-OC(COc1cccc2c1cc[nH]2)CNC(C)C,,0,0.65,0.0,0.65,2
-Nc1cc(Cl)cc(c1)Cl,,0,0.2843200136333234,0.27123554192223215,0.5555555555555556,73
-COc1ccccc1C[C@H]1CO1,,1,0.0,1.0,1.0,5
-OC(=O)COc1ccc(cc1C)Cl,,0,0.6153846153846154,0.0,0.6153846153846154,3
-[O-][N+](=O)OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],,1,0.20421088326817205,0.42078911673182795,0.625,5
-Nc1ccc2c(c1)scn2,,1,0.0,0.5833333333333334,0.5833333333333334,2
-Nc1cc(cc(c1O)Cl)[N+](=O)[O-].Cl,,1,0.0,0.9230769230769231,0.9230769230769231,2
-Nc1ccc2c(c1)cccc2,,1,0.1898510741229848,0.8101489258770151,1.0,20
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-[O-][N+](=O)c1cc2cccc3c2c2c1cccc2cc3,,1,0.027528673829744648,0.7906531443520736,0.8181818181818182,85
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-CCC(=C)C=O,,1,0.20025031289111386,0.24419413155333053,0.4444444444444444,6
-CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,,0,0.4968271674408138,0.041634371020724655,0.5384615384615384,29
-OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,,0,0.4198055837561454,0.03473987078930914,0.45454545454545453,31
-O=C1CCC(CC1)NC(=O)N1C(=O)S[C@@H]([C@H]1C)c1ccc(cc1)Cl,,0,0.75,0.0,0.75,7
-OCC1CC1,,0,0.5714285714285714,0.0,0.5714285714285714,7
-C1=C[C@@H]2[C@H](C=C1)O2,,1,0.0,0.3333333333333333,0.3333333333333333,2
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-[O-][N+](=O)c1cc2CCc3c4-c2c(c1)CCc4cc1c3CCCC1,,1,0.0,0.6666666666666666,0.6666666666666666,3
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-ClCc1cc2cccc3-c4c(-c(c1)c23)cccc4,,1,0.06117824773413897,0.838821752265861,0.9,13
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-Clc1ccc(c(c1)Cl)NS(=O)(=O)c1cccc2c1nccc2,,0,0.8947368421052632,0.0,0.8947368421052632,10
-CCn1c(N)nc2c1c(C)cc1c2cccn1,,1,0.0,0.7368421052631579,0.7368421052631579,2
-COc1cc(cc(c1O)OC)[C@H]1[C@@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@@H]1O)O)c1cccs1,,0,0.7297297297297297,0.0,0.7297297297297297,2
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-CCc1c2ccc3c(c2c(c2c1cccc2)CC)cccc3,,0,0.5880562060889931,0.311943793911007,0.9,5
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-O=C1CCC(=O)O1,,0,0.33333333333333326,0.0,0.3333333333333333,6
-COc1cc(=O)[nH]c(=O)[nH]1,,0,0.4710419754542592,0.0744125700002862,0.5454545454545454,6
-CCC(COC(=O)CCCCC(=O)O)CCC(=O)C,,0,0.631578947368421,0.0,0.631578947368421,2
-ClCCN([C@@H](COc1ccccc1)C)Cc1ccccc1,,1,0.11830103468495835,0.1674132510293273,0.2857142857142857,19
-O=CC=O,,,,,0.25,1
-COC(=O)COc1ccc(cc1Cl)Cl,,0,0.6874999999999999,0.0,0.6875,5
-COc1ccc(cc1)C(=C(C#N)CCC(=O)O)c1ccc(cc1)OC,,0,0.20482367800920892,0.1285096553241244,0.3333333333333333,35
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-[O-][N+](=O)c1cccc2c1c1cccc(c1c(c2)[N+](=O)[O-])[N+](=O)[O-],,1,0.013298027696266545,0.9033686389704001,0.9166666666666666,65
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-ClC[C@H](O[C@@H](CCl)C)C,,1,0.06792452830188679,0.36064690026954177,0.42857142857142855,7
-CN(c1ccc(cc1)/C(=C\1/C=CC(=[N+](C)C)C=C1)/c1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O)C,,0,0.6421764538619323,0.35782354613806755,1.0,53
-[O-][N+](=O)c1ccc2c(c1)CCN2,,1,0.13302494515207042,0.636205824078699,0.7692307692307693,478
-C/C=C/CC#N,,0,0.3333333333333333,0.0,0.3333333333333333,2
-OC[C@H](O)C,,0,0.3370856190906735,0.16291438090932647,0.5,42
-COc1cccc2c1C(=O)c1c(O)c3C(O)CC(Cc3c(c1C2=O)O)(O)C(=O)CO,,1,0.12007998511084396,0.6799200148891561,0.8,11
-CCCC[C@H](CNC[C@@H](CCCC)CC)CC,,0,0.5129349604652181,0.04262059509033742,0.5555555555555556,119
-NC(=N)c1ccc2c(c1)[nH]c(c2N)C(=N)N,,0,0.5063982966275313,0.09360170337246869,0.6,11
-BrCC(=O)c1oc(c(c1Cl)Cl)[N+](=O)[O-],,1,0.0,0.6666666666666666,0.6666666666666666,6
-O=CNc1ccc(c(c1)S(=O)(=O)NC(=O)Nc1nc(OC)cc(n1)OC)C(=O)N(C)C,,0,0.5161290322580645,0.0,0.5161290322580645,25
-CN(CCNC(=O)n1c2ccccc2c(=O)c2c1cccc2)C,,1,0.06603640824734767,0.2869047682232406,0.35294117647058826,22
-CC(C1=C/C(=C/C=C/2\C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)/C=C(C1=O)C(C)(C)C)(C)C,,0,0.7552618697993148,0.24473813020068524,1.0,6
-OC1C=CC2C(C1O)O2,,1,0.1888412017167382,0.8111587982832619,1.0,3
-OC1C(O)C=Cc2c1cc1ccc3c4c1c2ccc4ccc3O,,1,0.07238396525913637,0.6498382569630858,0.7222222222222222,19
-O(Cc1ccccc1)CC1OC1,,1,0.0,1.0,1.0,3
-O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=O)C)C1)C,,0,0.9125380694290139,0.08746193057098604,1.0,32
-Cc1cc2cc3ccccc3c3c2c2c1cccc2cc3,,1,0.13353827967776216,0.8664617203222379,1.0,54
-CN(C1Cc2cccc3c2c(C1)ccc3)C,,1,0.24880382775119617,0.6602870813397129,0.9090909090909091,3
-CC([N+](=O)[O-])(Cl)C,,1,0.08445945945945947,0.16554054054054057,0.25,9
-NC(=O)NNC(=O)N,,1,0.0,1.0,1.0,2
-Cc1ccc(cc1)C(=O)n1ncc(c(c1=O)Cl)Cl,,0,0.75,0.0,0.75,2
-[O-][N+](=O)NC(=N)NC,0,1,0.050992275277346386,0.33362310933803824,0.38461538461538464,8
-c1ccc(cc1)c1ccccc1OCC1CO1,,1,0.0,1.0,1.0,9
-FC(C(Cl)(Cl)F)(Cl)Cl,,,,,0.0,0
-COC(=O)/C(=C(/c1ccc(cc1Cl)Cl)\OP(=O)(OC)OC)/Br,,0,0.5454545454545454,0.0,0.5454545454545454,3
-Nc1ccc(cc1O)c1ccc(c(c1)O)N,,1,0.13137405873792785,0.4140804867166175,0.5454545454545454,180
-CC/C(=C(\c1ccc(cc1)OP(=O)(O)O)/c1ccc(cc1)OCCN(C)C)/c1ccc(cc1)C(C)C,,0,0.5833333333333334,0.0,0.5833333333333334,3
-Cc1ccc(cc1)OC[C@@H]1OC1,,1,0.0,0.6363636363636364,0.6363636363636364,8
-[O-][N+](=O)c1ccc2c(c1)c1cccc(c1cc2[N+](=O)[O-])[N+](=O)[O-],,1,0.02303674265521875,0.9769632573447813,1.0,79
-CCCCOC[C@H]1CO1,,0,0.49604660840615905,0.3928422804827299,0.8888888888888888,5
-c1ccc2c(c1)cncc2,,1,0.0,0.8888888888888888,0.8888888888888888,6
-[O-][N+](=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-],,0,0.4773175542406311,0.1893491124260355,0.6666666666666666,3
-NC(=O)N(c1ccccc1)c1ccc(cc1)C(=O)O,,0,0.5000929146575203,0.13627072170611612,0.6363636363636364,48
-c1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2,,1,0.1085571863749654,0.8914428136250346,1.0,60
-O=NN(CC(=O)C)C,,1,0.04939434618434171,0.6172723204823249,0.6666666666666666,20
-C=CC(=O)NC(CC(=O)C)(C)C,,0,0.2643252076962937,0.04336709999601406,0.3076923076923077,9
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-FC(=C(F)F)Cl,,,,,0.16666666666666666,0
-CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O,,0,0.48966346153846146,0.11033653846153846,0.6,6
-[O-][N+](=O)c1cc2ccccc2c2c1cc(cc2)[N+](=O)[O-],,1,0.020305611088429387,0.9796943889115707,1.0,95
-CC1NCCN(C1)c1cc2n(cc(c(=O)c2cc1F)C(=O)O)c1ccc(cc1F)F,,1,0.21099656640287723,0.2595916688912404,0.47058823529411764,14
-OC1CCC2(CC1)NC(=O)C(C2=O)(O)c1cc(C)ccc1C,,0,0.7619047619047619,0.0,0.7619047619047619,6
-Oc1c(Cl)cc(c(c1Cl)Cl)Cl,,0,0.75,0.0,0.75,4
-O=NN1CCC[C@@H](C1)O,,1,0.0,0.7,0.7,4
-ONc1ccc(cc1)/N=N/c1ccccc1,,1,0.0,1.0,1.0,2
-OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2,,1,0.08678258095126118,0.8194674190487389,0.90625,18
-CC(C(=O)O)N,,0,0.22674459726755541,0.14825540273244459,0.375,51
-OCCN(C(=O)OCC)N=O,,1,0.0,0.6153846153846154,0.6153846153846154,4
-O=Cc1ccccc1C,,0,0.3072021782407527,0.1927978217592473,0.5,130
-COc1c(OC)cc2c3c1-c1ccccc1C(=O)c3ncc2,,1,0.21138900664123217,0.5981348028825774,0.8095238095238095,4
-CC(CCCCCOC(=O)Cc1ccc(cc1Cl)Cl)C,,0,0.7136459147042801,0.02319619055887779,0.7368421052631579,37
-OC1=C(C2=C(O)C(=C(C(=O)C2=O)C)O)C(=O)C(=O)C(=C1O)C,,0,0.18821510297482835,0.06178489702517163,0.25,4
-Cc1ccccc1C,,0,0.4903225806451614,0.3096774193548388,0.8,3
-COC1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2,,1,0.0,1.0,1.0,12
-[O-][N+](=O)c1ccc(c(c1C)[N+](=O)[O-])C,,1,0.14734356552538372,0.5799291617473435,0.7272727272727273,11
-BrCc1c2ccccc2c(c2c1cccc2)C,,1,0.0,0.7272727272727273,0.7272727272727273,7
-CN([P+](N(C)C)(N(C)C)On1nnc2c1cccc2)C,,0,0.33578995854444954,0.12574850299401197,0.46153846153846156,3
-OC1=CC(=O)C1=O.[Na+],,0,0.8,0.0,0.8,4
-O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,,1,0.2812982998454405,0.2839190914589073,0.5652173913043478,2
-Clc1ccc(c(c1)Cl)Cn1c(/C=N/OCc2ccccc2[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-],,0,0.4768211920529801,0.2731788079470199,0.75,3
-OC(=O)CN(CC(=O)O)CC(=O)O,,0,0.8,0.0,0.8,2
-CCC(=O)N(c1ccc2c(c1)cccc2)O,,1,0.0,0.9166666666666665,0.9166666666666666,4
-NC(=O)C12OC2C(NC1=O)(O)c1ccccc1,,,,,0.21052631578947367,1
-OCc1ccco1,,1,0.2041288059939423,0.24031563845050213,0.4444444444444444,7
-CCOC(=O)C(=NNc1ccc(cc1OC)c1ccc(c(c1)OC)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC,,0,0.6470588235294118,0.0,0.6470588235294118,2
-CCCCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,,1,0.0,1.0,1.0,3
-CC(c1ccc(cc1)OC[C@@H]1OC1)(c1ccc(cc1)OC[C@@H]1OC1)C,,1,0.16872489761519113,0.5646084357181422,0.7333333333333333,8
-OP(=O)(O)O.OP(=O)(O)O.NCCC[C@H](Nc1cc(OC)cc2c1nccc2)C,,1,0.0,0.8636363636363636,0.8636363636363636,2
-COc1nsc2c1cccc2OC[C@H]1CO1,,1,0.0,1.0,1.0,8
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-[CH2]OC1C(=C(O)C=C([C]1C(=O)c1c(OC)ncc(c1C)Cl)C)OC,,,,,0.2647058823529412,1
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