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[O-][N+](=O)c1cccc2c1oc1c2cccc1,1,0.0,0.7142857142857143,0.7142857142857143,5
CCn1cc(C(=O)O)c(=O)c2c1c(F)c(c1ccc(cc1)O)c(c2)F,1,0.3153986606701945,0.39293467266313886,0.7083333333333334,20
CCCOS(=O)(=O)C,1,0.0,0.6666666666666666,0.6666666666666666,2
OC(=O)C(Br)(Br)Br,,,,0.16666666666666666,0
Nc1ncc2c(n1)nc[nH]2,1,0.44150098136915616,0.558499018630844,1.0,22
Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O.[Na+].[Na+],0,0.9411764705882353,0.0,0.9411764705882353,4
CCOP(=O)(O/C(=C\Br)/c1ccc(cc1Cl)Cl)OCC,0,0.8205521472392638,0.1794478527607362,1.0,5
COC(=O)c1ccccc1NC,0,0.3826991958464438,0.11730080415355622,0.5,64
Clc1ccc2-n3cnnc3CN=C(c2c1)c1ccccc1,0,0.4888937619193554,0.11980189025455765,0.6086956521739131,13
Clc1c(O)cccc1Cl,0,0.5005149835223591,0.1661516831443075,0.6666666666666666,111
CCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)[N+](=O)[O-])CC,1,0.0,0.75,0.75,5
[O-][N+](=O)c1ccc2c(c1)nc1c(n2)ccc(c1)[N+](=O)[O-],1,0.18261692560197457,0.7173830743980253,0.9,9
CNCCS(=O)(=O)O,0,0.4444444444444444,0.0,0.4444444444444444,2
NCP(=O)(O)O,0,0.3,0.0,0.3,3
CN1CCN(CC1)C1=Nc2ccccc2Oc2c1cc(Cl)cc2,0,0.7993406742398222,0.06429568939654148,0.8636363636363636,9
N#CC(/N=N/C(C#N)(C)C)(C)C,,,,1.0,1
BrC([N+](=O)[O-])(Br)Br,1,0.110438190238689,0.17527609547559672,0.2857142857142857,13
Oc1ccc2c(c1)c1ccccc1c1c2cc2ccccc2c1,1,0.0889052739894781,0.9110947260105219,1.0,31
[O-][N+](=O)c1cc2c(O)cccc2c2c1c(cc1c2OCO1)C(=O)O,1,0.14741487441120812,0.6525851255887919,0.8,5
Fc1ccnc2c1cccc2,1,0.22369511184755592,0.526304888152444,0.75,3
Oc1ccc2c3c1-c1ccccc1-c3ccc2[N+](=O)[O-],1,0.03045826376195689,0.7820417362380431,0.8125,49
[O-][N+](=O)c1ccc2c3c1CCc3ccc2,1,0.09092515388986785,0.5757415127767987,0.6666666666666666,7
Nc1cc2cccc3-c4c(-c(c1)c23)cccc4,1,0.026615284381541187,0.8622736045073476,0.8888888888888888,29
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)O)[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,1,0.0,0.9041095890410958,0.9041095890410958,7
CN=NO,1,0.0,1.0,1.0,2
N#CC1(OC1(C(=O)N)c1cccc2c1OC(O2)(F)F)C(=O)O,0,0.4347826086956521,0.0,0.43478260869565216,4
Oc1ccc(c(c1)C)C,0,0.625,0.0,0.625,3
CC(c1cccc(c1)C(OOC(C)(C)C)(C)C)(OOC(C)(C)C)C,0,0.35691215214419625,0.2430878478558038,0.6,18
C=CCOC(=O)c1ccccc1N,0,0.6153846153846154,0.0,0.6153846153846154,2
CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0,0.29456330977986045,0.20543669022013958,0.5,40
CNc1ccc(cc1)N=Nc1ccc2c(c1)scn2,1,0.0,0.6470588235294119,0.6470588235294118,3
CCCCN(C(=O)N)N=O,1,0.0,0.9090909090909091,0.9090909090909091,2
Nc1cc(Cl)cc(c1)Cl,0,0.2968110655185112,0.2587444900370444,0.5555555555555556,72
OCCc1ccccc1,1,0.2415433677462066,0.2584566322537934,0.5,70
CN(C#N)C,,,,0.125,0
c1ccc2c(c1)cc1c(c2)c2ccc3c(c2cc1)cccc3,1,0.09058614564831262,0.9094138543516874,1.0,56
Cc1ccc2c(-c3ccccc3[C@H]2C)c1,1,0.18728306980331663,0.8127169301966835,1.0,14
[CH-]1N=c2c(=C([N+]1=O)N)ncn2C,,,,0.3333333333333333,1
CC(=C)C(=O)OC[C@@H](CBr)Br,0,0.3814170078992723,0.11858299210072777,0.5,33
[O-][N+](=O)c1ccc2c(c1)nc1c(n2)c(ccc1)[N+](=O)[O-],1,0.16531083994576695,0.6680224933875665,0.8333333333333334,6
c1ccc2c(c1)cc1c3c2[C@H]2O[C@H]2c3cc2c1cccc2,1,0.0,0.8461538461538461,0.8461538461538461,21
[O-][N+](=O)/C=C/c1ccc(o1)[N+](=O)[O-],1,0.010657493067772835,0.48934250693222714,0.5,58
[O-][N+](=O)c1ccc2c(c1)nc1c(n2)cc(cc1)[N+](=O)[O-],1,0.18261692560197457,0.7173830743980253,0.9,9
Nc1c(C)cc(c(c1C)[N+](=O)[O-])N,1,0.0,0.6923076923076923,0.6923076923076923,2
O=C(c1cnccc1C(F)(F)F)NCC(=O)O,0,0.6111111111111112,0.0,0.6111111111111112,3
CO/N=C(\c1ccccc1COc1ccc(cc1C)O)/C(=O)O,0,0.9047619047619048,0.0,0.9047619047619048,4
CCCCOc1ccc2c(n1)c(NCCCN(CCCl)CC)c1c(n2)cc(cc1)Cl,1,0.0,0.9375,0.9375,8
O1C[C@H]1c1ccc(cc1)c1ccccc1,1,0.0,0.8888888888888887,0.8888888888888888,4
c1ccc2c(c1)c1c3ccccc3c3c4c1c(c2)ccc4ccc3,1,0.07278344145814024,0.9272165585418597,1.0,73
CC(=O)OC1(CCC2C1(C)CCC1C2C=C(C2=CC(=O)C3C(C12C)C3)Cl)C(=O)C,0,0.6363636363636364,0.0,0.6363636363636364,3
[O-]S(=O)(=O)[O-].[Cu+2].O.O.O.O.O,0,0.8,0.0,0.8,3
CN(c1ccc(cc1)/N=N/c1ccc(cc1)N(C)C)C,1,0.19166898760618298,0.808331012393817,1.0,23
C=C,,,,0.0,0
CC(=O)C1(C)OC21C=Cc1c(C2=O)cccc1,0,0.25,0.0,0.25,3
OC1C(O)C2OC32c2c1cccc2-c1c3cc2c(c1)cccc2,1,0.12113915450584459,0.6683345297046818,0.7894736842105263,250
O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1,1,0.0,0.7777777777777778,0.7777777777777778,22
O=C1Nc2c(C1=O)cc(cc2)[N+](=O)[O-],1,0.05935003912588552,0.3406499608741145,0.4,315
CCCCN(CCCC)CCO,0,0.625,0.0,0.625,2
OC1C(O)C=Cc2c1ccc1c2cc2c(n1)ccc1c2cccc1,1,0.08895743550121801,0.611042564498782,0.7,23
COc1ccc(cc1N)NOS(=O)(=O)O,1,0.04707791380332525,0.39736653064111915,0.4444444444444444,23
O=c1[nH][nH]c2c1cccc2,1,0.24734563180488092,0.25265436819511905,0.5,48
CCc1c2ccccc2cc2c1c1ccccc1cc2,0,0.5357539315448658,0.36424606845513413,0.9,4
[O-][N+](=O)c1ccc2-c3ccc4c(c3CCc2c1)CCCC4,1,0.0,0.6666666666666666,0.6666666666666666,4
O[C@@H]1C=Cc2c([C@H]1O)c1-c3ccccc3-c3c1c(c2)c1ccccc1c3,1,0.04038524734941146,0.6818369748728108,0.7222222222222222,18
[O-][N+](=O)c1ccc(c(c1)Cl)N,1,0.0940517844646606,0.6332209428080667,0.7272727272727273,7
CN1CCOCC1,0,0.31093300883284725,0.1176384197385813,0.42857142857142855,11
C[N+]1(C)CCOCC1,0,0.8333333333333334,0.0,0.8333333333333334,3
Oc1ccc2c(c1/N=N/c1ccccc1)ccc(c2)S(=O)(=O)O,0,0.6703095201893775,0.27086695039885766,0.9411764705882353,26
c1ccc2c(n1)C1OC1C1C2O1,0,1.0,0.0,1.0,2
COC(=O)CN(c1c(C)cccc1C)C(=O)CS(=O)(=O)O[Na],0,0.46498729917415177,0.05675183126063088,0.5217391304347826,20
Clc1ccc(cc1)COC(=O)c1cccc2c1nccc2,0,0.8095238095238095,0.0,0.8095238095238095,2
OCC(=O)O,0,0.2857142857142857,0.0,0.2857142857142857,3
Cn1c2ccc3c(c2c2c1ccc1c2cccc1)cccc3,1,0.0,0.5999999999999999,0.6,3
C=Cc1ccccn1,0,0.21746833962436557,0.19919832704230112,0.4166666666666667,18
N#CC1=C(C(=O)NC1=O)c1cccc2c1OC(O2)(F)F,0,0.33279498202532454,0.06720501797467544,0.4,5
CCSc1cc(ccc1N)Cc1ccc(c(c1)SCC)N,1,0.19838700531218706,0.37304156611638434,0.5714285714285714,26
CC(=O)Nc1cccc(c1)O,1,0.387724071702945,0.43045774647887336,0.8181818181818182,7
COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1c(C)scc1C(=O)O,0,0.7037037037037037,0.0,0.7037037037037037,2
CCCCCNc1snc2c1cccc2,0,0.9285714285714286,0.0,0.9285714285714286,6
COc1cccc2c1C1(C)OOC1(O2)C,1,0.2061855670103093,0.4604810996563574,0.6666666666666666,3
[O-][N+](=O)c1ccccc1O,0,0.37638457268910935,0.35088815458361794,0.7272727272727273,18
CCCCCCCCCCCCCCCCCC(=O)N,0,1.0,0.0,1.0,3
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1c1c(O)cc(c2c1C(=O)c1cc(C)cc(c1C2=O)O)O)O,1,0.1563806656631544,0.5311193343368457,0.6875,4
OC(=O)COc1ccc(cc1Cl)Cl.CC(N)C,0,0.7857142857142857,0.0,0.7857142857142857,4
O[C@H]1C[C@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@H](C2CC2)O)C)C)/C1,0,0.6060606060606061,0.0,0.6060606060606061,2
[O-][N+](=O)c1cc(O)c(c(c1)[N+](=O)[O-])C,1,0.11496447410478006,0.4683688592285533,0.5833333333333334,365
CN(C(c1ccccc1)(c1ccccc1)N(C)C)C,0,0.2206304047456234,0.11270292858770987,0.3333333333333333,31
[O-][N+](=O)c1ccc(cc1)/N=N/c1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)O,1,0.19918251483171695,0.800817485168283,1.0,9
CCN1CCNC(=O)C1=O,,,,0.21052631578947367,1
CCCC[C@H](COP(=O)(OC[C@@H](CCCC)CC)OC[C@@H](CCCC)CC)CC,0,0.5714285714285714,0.0,0.5714285714285714,3
COC(=O)[C@@]12O[C@@]2(CC)[C@@](NC1=O)(C)O,1,0.12191337609344013,0.5839689768477363,0.7058823529411765,7
CCCN(C(=O)N)N=O,1,0.0,0.6666666666666666,0.6666666666666666,3
Clc1ccc(cc1)O[C@@H](C(=O)C(C)(C)C)n1cncc1,0,1.0,0.0,1.0,11
c1ccc2c(c1)[nH]nn2,0,0.5183324027545134,0.03722315280104225,0.5555555555555556,10
CN(c1ccc(cc1)N=Nc1ccccc1C(=O)O)C,1,0.19444444444444445,0.8055555555555556,1.0,4
CCOCCc1c(nc(n2c1ncn2)N)c1ccccc1,,,,0.7,1
COC(=C1C(=NC(=C([C@H]1c1cccc(c1Cl)Cl)C(=O)OC(C)C)COC(=O)N)C)O,0,0.4722222222222222,0.0,0.4722222222222222,7
Brc1cc(Br)cc(c1OCCOc1c(Br)cc(cc1Br)Br)Br,0,0.3333333333333333,0.0,0.3333333333333333,5
Cn1nc(c(c1)C(=O)Nc1cccc2c1[C@@H]1CC[C@H]2[C@@H]1C(O)(C)C)C(F)F,0,1.0,0.0,1.0,2
COc1cc(O)cc2c1cc([N+](=O)[O-])c1c2c2OCOc2cc1C(=O)O,1,0.2821557613481099,0.5978442386518901,0.88,4
CCCC(=O)OCCC(C)C,0,0.5833333333333334,0.0,0.5833333333333334,2
CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0,0.14323482647637936,0.0875344042928514,0.23076923076923078,13
ClCc1ccc2-c3c4c(-c2c1)cccc4ccc3,1,0.10975609756097562,0.7902439024390244,0.9,16
COc1cc2oc(c3ccc(cc3)O)c(c(=O)c2cc1OC)O,1,0.32355858594379494,0.4383461759609669,0.7619047619047619,7
Ic1cccc(c1)[N+](=O)[O-],0,0.3061665985206111,0.29383340147938886,0.6,4
CC(COC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,1,0.0,0.7222222222222222,0.7222222222222222,8
Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],1,0.18518292896054805,0.614817071039452,0.8,13
Nc1cccc2c1-c1ccccc1C2,1,0.20606060606060606,0.4606060606060606,0.6666666666666666,6
ClCC(=O)Nc1snc2c1cc(Cl)cc2,1,0.31246605105920694,0.45223983129373413,0.7647058823529411,7
Brc1nn(c(c1)c1nc(=O)c2c([nH]1)c(C)cc(c2)C(=O)O)c1ncccc1Cl,0,0.5588235294117647,0.0,0.5588235294117647,6
OC(=O)[C@H](c1ccc(cc1)Oc1nccs1)C,0,1.0,0.0,1.0,10
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,0,0.8947368421052632,0.0,0.8947368421052632,13
OC(=O)COc1ccc(cc1Cl)Cl.CNC,0,0.8461538461538461,0.0,0.8461538461538461,5
OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)O)O)n1cnc2c1ncnc2N,0,0.5483870967741935,0.0,0.5483870967741935,3
OC[C@H]1O[C@@H](Oc2cc(O)cc3c2c(=O)c2c(o3)c(O)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O,0,0.4637256454934262,0.3696076878399071,0.8333333333333334,3
CN(CCCNc1c2ccccc2nc2c1c(ccc2F)[N+](=O)[O-])C,1,0.0,0.8260869565217391,0.8260869565217391,10
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
NCCCCC(C(=O)O)N,0,0.41268581834976886,0.12577572011176963,0.5384615384615384,40
OC(=O)c1cc2ccccc2c(c1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C,0,0.7083333333333334,0.0,0.7083333333333334,3
Oc1ccc(c2c1cccc2)N=Nc1ccc(cc1)S(=O)(=O)O,0,0.4863055713755106,0.1979049549402789,0.6842105263157895,10
Fc1cccc2c1cc1-c3cccc4c3c(-c1c2)ccc4,1,0.0782122905027933,0.9217877094972068,1.0,13
OC(=O)COc1ccc(cc1)Cl,0,0.6666666666666666,0.0,0.6666666666666666,4
Clc1cc2NC=NS(=O)(=O)c2cc1S(=O)(=O)N,0,0.42857142857142855,0.0,0.42857142857142855,5
Cc1ccccc1OC[C@H]1CO1,1,0.0,0.6428571428571429,0.6428571428571429,7
ONc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,1,0.2587175812392408,0.38413956161790214,0.6428571428571429,43
CN(c1ccc(cc1)/C=C/C(=O)c1ccccc1)C,0,0.5233092466127832,0.1433574200538835,0.6666666666666666,14
CC(C1=CC2=CC[C@H]3[C@]([C@H]2CC1)(C)CCC[C@@]3(C)C(=O)O)C,0,0.8226329779813321,0.17736702201866802,1.0,14
CCOC(=O)C(=C)C#N,0,0.5833333333333334,0.0,0.5833333333333334,8
CN=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)C=C1,0,0.6796422559765946,0.13285774402340542,0.8125,5
Cc1cc(ccc1/N=N/c1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)/N=N/c1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,0,0.5853658536585366,0.4146341463414634,1.0,2
ClCC(=O)OC(C)C,0,0.3772683562948265,0.06717608814961792,0.4444444444444444,11
ONc1ncnc2c1ncn2C,1,0.0,0.6153846153846154,0.6153846153846154,3
OCCOCCOCC,0,0.6363636363636364,0.36363636363636365,1.0,5
Cc1ccc(c(c1)S(=O)(=O)O)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N,1,0.15252305425126714,0.32366742193920905,0.47619047619047616,73
C=CC#N,0,0.4,0.0,0.4,2
O[C@@H]1Cc2c3c1ccc1c3c3c(c2)cccc3cc1,1,0.0,0.5882352941176471,0.5882352941176471,2
CC[P@](=S)(Sc1ccccc1)OCC,,,,0.2,0
OC(=O)COc1ccc(c(c1Cl)Cl)C(=O)c1cccs1,0,0.4000000000000001,0.0,0.4,9
Cc1nc2c(nc1C)ccc1c2nc(n1C)N,1,0.10119615108656123,0.632137182246772,0.7333333333333333,6
Cl[C@]12C(Cl)(Cl)[C@@]3([C@@]4([C@]1(Cl)[C@@]1([C@@]2(Cl)[C@@]3([C@]4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,0,1.0,0.0,1.0,2
COC1CCC2(CC1)NC(=O)C(C2O)c1cc(C)ccc1C,0,0.4583333333333333,0.0,0.4583333333333333,7
O=C1C=CC(=O)c2c1cccc2,0,0.3338922615915585,0.26610773840844143,0.6,64
O=C(c1ccccc1)OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)C,0,0.6144755223416085,0.08552447765839134,0.7,61
CCN(CCCN(C1Cc2c(C1)cccc2)c1ccccc1)CC.Cl,0,0.49525828284046436,0.438075050492869,0.9333333333333333,12
COC1=C(CC)C(=O)c2c(C1=O)c(O)c(c(c2O)OC)OC,1,0.0,0.5,0.5,2
O=NN1CCCCCCCCCCCC1,1,0.0,1.0,1.0,8
n1ccc2c(c1)cnnc2,0,0.39414414414414417,0.1891891891891892,0.5833333333333334,6
Cc1cc(ccc1N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,1,0.3804765953148543,0.6195234046851458,1.0,8
Cc1ccc(c(c1)C)C,0,0.8333333333333334,0.0,0.8333333333333334,6
COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0,0.23094554418662397,0.10238778914670936,0.3333333333333333,13
CC(=C)c1ccccc1,0,0.23658731598503016,0.09674601734830311,0.3333333333333333,16
COc1ccc(c(c1)O)C(=O)c1ccccc1O,1,0.3453633042344488,0.5777136188424744,0.9230769230769231,235
CC(c1ccccc1)(C[Sn](O[Sn](CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)C,0,0.2857142857142857,0.0,0.2857142857142857,6
OCCc1c[nH]c2c1cccc2CC,0,0.2926991556958818,0.20730084430411824,0.5,42
FC(C(F)(F)F)F,,,,0.25,1
Fc1c(F)c(F)c(c(c1F)Cl)F,0,0.8333333333333334,0.0,0.8333333333333334,3
Oc1cccc2c1c1cc3ccccc3cc1c1c2cccc1,1,0.20839827200249234,0.7916017279975076,1.0,33
N#CC(=Cc1ccccc1Cl)C#N,0,0.3455221433487894,0.1544778566512106,0.5,40
OC(=O)c1occ(c1c1ccccc1)c1ccccc1,1,0.1597222814714817,0.30694438519518497,0.4666666666666667,74
CCCCCCCCCCCCCC(=O)O,0,1.0,0.0,1.0,11
CNC(=O)CSP(=S)(OC)OC,0,0.4688629309181424,0.10256564051042899,0.5714285714285714,7
C/C(=C\C)/C(=O)OC1CCN2C1C(=CC2)CO,1,0.2009737327324919,0.2990262672675081,0.5,9
Cc1ccc2c(c1)cccc2C,1,0.18459175071033815,0.7154082492896618,0.9,45
O=NN1CCCC[C@H]1C,1,0.0,0.5,0.5,41
CN1CN(C)CSC1=S,,,,0.16666666666666666,0
O=Cc1ccc(cc1)O,0,0.35126886327936474,0.14873113672063526,0.5,111
COc1nccc(c1S(=O)(=O)O)C(F)(F)F,0,0.3684210526315789,0.0,0.3684210526315789,5
ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2nccc1)CC,1,0.0,0.9565217391304348,0.9565217391304348,11
CC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O,1,0.0,0.6875,0.6875,2
ClCc1cccc(c1)/N=N/c1ccc(cc1)N(C)C,1,0.1923450649714257,0.8076549350285741,1.0,9
OC/C=C(\C(=O)OC)/C=C(/C=C(/C=C/C=C(/C(=O)C12OC2C(NC1=O)(O)CCO)\C)\C)\C,1,0.0,0.8333333333333334,0.8333333333333334,2
COc1cc(/N=N/c2ccccc2)ccc1N,1,0.0,0.6,0.6,2
CCCCC/C=C/C/C=C/CCCCCCCC(=O)O,0,0.8181818181818182,0.0,0.8181818181818182,11
CC(=O)/C=C\C1=C(C)CCCC1(C)C,1,0.4721311475409837,0.5278688524590165,1.0,3
Cc1cc(C)c(c(c1)C)N,1,0.0,0.7142857142857143,0.7142857142857143,2
Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,1,0.0784940411700975,0.22150595882990248,0.3,4
Nc1nc(N)nc(n1)Cl,0,0.6,0.0,0.6,3
Cc1cccc2c1ccc1c2ccc2c1cccc2,1,0.19521787558470355,0.8047821244152964,1.0,43
Cc1ccc2c(c1)c1cc3ccccc3cc1cc2,1,0.07822169680620784,0.9217783031937922,1.0,51
Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,0,0.625,0.0,0.625,2
[O-][N+](=O)c1cccc2c1c(C)ccc2,1,0.04768141601785048,0.6666042982678638,0.7142857142857143,30
Oc1ccc2c(c1)c1c(cc2)ccc2c1n(C)cc2,1,0.0,0.6470588235294119,0.6470588235294118,3
O=c1[nH]cnc2c1cccc2,1,0.1392545260031776,0.289316902568251,0.42857142857142855,109
NCCCN(CC)CC,0,0.5599642141950035,0.06503578580499648,0.625,16
O=NN(COC(=O)C)C,1,0.0733275203146451,0.46513401814689337,0.5384615384615384,26
CN1C(=O)CN=C(c2c1ccc(c2)[N+](=O)[O-])c1ccccc1F,1,0.10896365085334653,0.42949788760819196,0.5384615384615384,144
COc1cc(N=Nc2ccccc2)ccc1N,1,0.0,0.6,0.6,2
CCCC[C@H](COC(=O)CCCCCCCCC(=O)OC[C@@H](CCCC)CC)CC,0,0.907234886025768,0.0927651139742319,1.0,9
COc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],1,0.0,0.8947368421052632,0.8947368421052632,20
O=C(c1ccc(cc1)[N+](=O)[O-])ON(C(=O)c1ccccc1)OCc1ccccc1,1,0.0,0.95,0.95,10
CCCCCCCCCCCCOS(=O)(=O)O.[Na+],0,0.9,0.0,0.9,2
BrCC(=C)Br,,,,0.25,1
CS(=O)(=O)OCCc1ccc(cc1)OCc1ccccc1,1,0.22166896156780852,0.24891927372630906,0.47058823529411764,19
Oc1ccc2c(c1/N=N/c1ccc(cc1)/N=N/c1ccccc1)cccc2,0,0.5312912698891183,0.4687087301108816,1.0,27
Brc1c(O)c(Br)c(c(c1Br)Br)Br,0,0.42857142857142855,0.0,0.42857142857142855,9
CN(CCCNc1c2ccccc2nc2c1cccc2)C,1,0.0,0.6842105263157896,0.6842105263157895,12
Nc1c(C)cccc1O,1,0.22305494108148297,0.276945058918517,0.5,195
CC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],1,0.0,0.7058823529411764,0.7058823529411765,3
[O-][N+](=O)c1c2C=CCCc2c2c3c1ccc1c3c(cc2)ccc1,1,0.20526315789473687,0.4447368421052632,0.65,3
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O,0,0.48966346153846146,0.11033653846153846,0.6,6
Oc1n(/N=C/c2ccccc2)nnc2-c1nc1c2cccc1,1,0.11050507867496799,0.8339393657694765,0.9444444444444444,11
COC(CCOC(=O)C)C,0,0.27016719423360674,0.1464994724330599,0.4166666666666667,13
Cc1ccc(c(c1)C)N=Nc1c(O)ccc2c1cccc2,1,0.41996319735916426,0.5800368026408357,1.0,21
Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)C,1,0.07028954665101922,0.6797104533489808,0.75,9
Cc1ccc(c(c1)C)OP(=O)(Oc1ccc(cc1C)C)Oc1ccc(cc1C)C,0,0.5014925373134329,0.22578018995929447,0.7272727272727273,4
Cc1c(C)cccc1O,0,0.6666666666666666,0.0,0.6666666666666666,3
CC(=O)Nc1nc2c(n1C)c(C)cc1c2cccn1,1,0.21870047543581614,0.49558523884989814,0.7142857142857143,3
CC(=O)OCC12CCC(=CC1OC1C3(C2(C)C(OC(=O)C)C1O)CO3)C,0,0.4826310556084209,0.16253023471415973,0.6451612903225806,7
Oc1cnc2c(c1)cccc2,1,0.16809873618421486,0.3773558092703306,0.5454545454545454,229
Fc1ccc2c(c1)sc(n2)C(=O)C,1,0.20496624287205045,0.23253375712794952,0.4375,5
c1ccc2c(c1)ccc1c2nccc1,1,0.062103884853403166,0.8378961151465969,0.9,12
CC(C[N+]1([O-])CCCCC1)Cc1ccc(cc1)C(C)(C)C,0,0.3333333333333333,0.0,0.3333333333333333,6
c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,1,0.07278344145814024,0.9272165585418597,1.0,73
OCC1OC(C(C1O)O)n1cnc2c1nc(nc2N)c1cccc(c1)[N+](=O)[O-],1,0.0,0.9230769230769231,0.9230769230769231,4
CN1CN(C)CSC1=S,,,,0.16666666666666666,0
COc1ccc2c(c1)ccc(c2)CCC(=O)C,1,0.18246597045123053,0.3438498190224536,0.5263157894736842,79
CCCCN(C[C@H](C1=CC(=[N+]=[N-])C(=O)C=C1)O)N=O,1,0.019190572813604964,0.7080821544591223,0.7272727272727273,34
COc1cc(C=O)ccc1OC,0,0.8181818181818182,0.0,0.8181818181818182,3
N#Cc1ccc(cc1)CC(=NNC(=O)Nc1ccc(cc1)OC(F)(F)F)c1cccc(c1)C(F)(F)F,0,0.47368421052631576,0.0,0.47368421052631576,8
N#N=NCC(C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C,1,0.0,0.5882352941176471,0.5882352941176471,3
COc1cc(Cl)c(cc1Cl)OC,0,0.36251105180605836,0.022104332809326274,0.38461538461538464,21
O=C(Nc1n(C)nc(c1C(=O)c1ccccc1F)C)CNCCCN1CCCC[C@H]1C,,,,0.36363636363636365,1
[O-][N+](=O)c1ccc2-c3cc4CCCCc4cc3CCc2c1,1,0.0,0.6666666666666666,0.6666666666666666,4
CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,0,0.7307692307692307,0.0,0.7307692307692307,2
OC(C(F)(F)F)C(F)(F)F,,,,0.16666666666666666,0
CC(Nc1snc2c1cccc2)C,0,0.7142857142857143,0.0,0.7142857142857143,5
OC1C(OC(C(C1O)O)COC1OCC(C(C1O)O)O)Oc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1,1,0.2878228782287823,0.7121771217712177,1.0,5
O=C1CCC(N1)C(=O)N1CSCC1C(=O)O,0,0.6885015650498943,0.31149843495010565,1.0,6
CCC(COC(=O)c1ccccc1C(=O)O)CCCC(=O)O,0,0.7368421052631579,0.0,0.7368421052631579,5
[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1,1,0.02624697922736777,0.8904196874392988,0.9166666666666666,67
O=[P@@]1(OCc2c(O1)cccc2)Oc1ccccc1,0,0.7091997071362959,0.290800292863704,1.0,16
ClCc1ccccc1[N+](=O)[O-],0,0.3764602160017633,0.23892439938285212,0.6153846153846154,8
OC(=O)CC[C@@H](C(=O)O)N.[Na+],0,0.875,0.0,0.875,4
N[C@H](C(=O)O)CS/C(=C/Cl)/Cl,1,0.0,0.6153846153846154,0.6153846153846154,3
COc1nsc2c1cc(N)cc2,1,0.0,0.7142857142857143,0.7142857142857143,2
N#CCCC(=O)CCc1ccc(cc1)C(=O)O,0,0.305742570894447,0.04425742910555299,0.35,23
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,0,0.4193548387096775,0.0,0.41935483870967744,20
O/N=C(/c1ccc2c(c1)nc([nH]2)NC(=O)OC)\c1ccc(cc1)F,0,0.4857132746260231,0.1809533920406436,0.6666666666666666,8
O=C([C@@H]1OC1(C(=O)N)C(=O)N)c1ccccc1,0,0.18900699335098756,0.12349300664901249,0.3125,25
Oc1cc2C[C@@]3([C@@H](c2cc1O)c1ccc(c(c1OC3)O)O)O,0,0.16430877680904588,0.12140550890523984,0.2857142857142857,23
CC[C@]1(OCCc2c1[nH]c1c2ccc(c1CC)O)CC(=O)O,0,0.585691823899371,0.12264150943396228,0.7083333333333334,6
O=C1c2ccccc2-c2c1c1c(cc2)ccc2c1cccc2,0,0.5544852552442227,0.4455147447557774,1.0,13
NC1=N[C@@H](CS1)C(=O)O,,,,0.1,0
COC(=O)C(NC(=O)C)CSCC(Br)C,1,0.0,1.0,1.0,3
CCCCCCCCCc1ccccc1C(OS(=O)(=O)O)CO,0,0.3386054143456726,0.07315929153668031,0.4117647058823529,31
ClCCOC(=O)Cc1c(C(=O)O)c2c(n1C)cccc2,1,0.0,0.26666666666666666,0.26666666666666666,7
ONc1ccc(cc1)Sc1ccccc1,1,0.11568269641440095,0.5093173035855991,0.625,35
Cc1cc(C)c(cc1N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O)S(=O)(=O)O,0,0.95,0.0,0.95,2
[O-][N+](=O)c1cccc2c1n[nH]c2,1,0.0,1.0,1.0,4
Nc1ccc(cc1)Sc1ccccc1,1,0.24812030075187969,0.6090225563909775,0.8571428571428571,3
COc1ccc(cc1)CC1OC1,1,0.0,1.0,1.0,10
COc1ccc(cc1)C=O,1,0.2913449964272753,0.2919883369060581,0.5833333333333334,127
CCc1c2ccccc2c(c2c1c1ccccc1cc2)C,1,0.23103776578863855,0.7689622342113615,1.0,12
CCCC(=O)c1cc(O)c(cc1O)O,0,0.17181991546568054,0.10595786231209726,0.2777777777777778,10
[O-][N+](=O)c1cncn1C,1,0.11523885741990834,0.34629960411855326,0.46153846153846156,18
CCN(CC#CC(OC(=O)[C@@](c1ccccc1)(C1CCCCC1)O)(C)C)CC.Cl.O,0,0.9047619047619047,0.0,0.9047619047619048,4
ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@@H]1[C@H]2[C@H]2C[C@@H]1[C@@H]1[C@H]2O1)(Cl)Cl)Cl,0,0.42857142857142855,0.0,0.42857142857142855,7
CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@H]1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)/C=C\c1scnc1C,0,1.0,0.0,1.0,5
O=C1CCc2c1c1ccc3c(c1c(c2)C)cccc3,1,0.26227674228569203,0.42522325771430797,0.6875,5
CCOc1nc(NC(=O)N)nc(n1)NC,0,0.46041739372812746,0.03958260627187253,0.5,11
Cc1cccc(c1)O,0,0.7999999999999999,0.0,0.8,4
OC(=O)c1c(Cl)cccc1Cl,0,0.527295357205493,0.13937130946117354,0.6666666666666666,85
NC(C(=O)O)CSCCCl,1,0.47511053631331523,0.5248894636866848,1.0,45
O=c1nc[nH]c2c1cccc2,1,0.1392545260031776,0.289316902568251,0.42857142857142855,109
O=NN(Cc1ccc(cc1)C)C,1,0.20278426007886055,0.6153975581029577,0.8181818181818182,7
Nc1ccc(cc1)c1[n+](C)c2cc(N)ccc2c2c1cc(N)cc2,1,0.0,0.642857142857143,0.6428571428571429,6
CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,0,0.556764915611416,0.03147037850623101,0.5882352941176471,16
CCOC(=O)C[C@@H](C(=O)OCC)S[P@](=O)(SC)OC,0,0.3943144450702178,0.07936976545609795,0.47368421052631576,17
CCSCCOP(=S)(OCC)OCC,0,0.32086720867208673,0.12357723577235773,0.4444444444444444,4
NNc1n[nH]c(c2-c1c1ccccc1n2)n1nc(cc1C)C,1,0.166027332036898,0.7863536203440543,0.9523809523809523,66
O=C(NS(=O)(=O)c1ccc(cc1)C(=O)C)NC1CCCCC1,0,0.22129273083897294,0.08305509524798359,0.30434782608695654,14
CC=C,,,,0.25,1
CCN(c1ccc2c(c1)oc(=O)cc2C)CC,0,0.7222222222222222,0.0,0.7222222222222222,3
OC/C(=C(\C(=O)O)/Cl)/C(Cl)Cl,1,0.07192541068521532,0.5280745893147847,0.6,12
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
COC(=O)c1ccccc1N,0,0.47225323491377585,0.1431313804708396,0.6153846153846154,9
Nc1ccc(cc1C)S(=O)(=O)O,0,0.5833333333333334,0.0,0.5833333333333334,2
Cc1cc2[nH]c3c(c2c2c1cccc2)c1ccccc1c(c3)C,1,0.07199985184357761,0.42800014815642246,0.5,306
O=C1CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1,0,0.6500000000000001,0.0,0.65,3
C1CCCCNC1,0,0.75,0.0,0.75,3
CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,0,0.6273734153750498,0.24762658462495016,0.875,95
O=C1C=CC2=[N+](C(/C(=N/c3ccccc3)/C2=C1)(c1ccccc1)c1ccccc1)[O-],,,,0.19230769230769232,0
COc1c(OC)cc2c3c1-c1ccccc1C(=O)c3ncc2,1,0.21138900664123217,0.5981348028825774,0.8095238095238095,4
O=C1c2ccccc2C(=O)c2c1ccc(c2N)C,1,0.0831973898858075,0.5168026101141924,0.6,7
[N-]=[N+]=NC[C@H](C(=O)O)N,0,0.2758925907133045,0.2695619547412409,0.5454545454545454,27
CCCCC(CCCC)(CCC)S,0,0.4572288080502893,0.04277119194971069,0.5,123
OC(=O)C(CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])N,1,0.0,1.0,1.0,2
CSCC[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC(=O)O)CCCN=C(N)N)[C@H](CC)C)C)CCC(=O)N)CO)CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CCCN=C(N)N)Cc1ccccc1)CO)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)N)CC(C)C)CCCN=C(N)N)CCCN=C(N)N)CO)CO,0,1.0,0.0,1.0,9
Cc1cccc(c1)N,1,0.39979705733130394,0.489091831557585,0.8888888888888888,7
OC[C@H]([C@H]1OC(=O)C(=C1O)O)O,0,1.0,0.0,1.0,2
C[Si](N[Si](C)(C)C)(C)C,,,,0.0,0
COC(=O)C(Cc1ccc(cc1)Cl)N,0,0.2335337685794514,0.08225570510475913,0.3157894736842105,44
CCc1c2ccc3c(c2cc2c1cccc2)cccc3,1,0.27709923664122144,0.5229007633587787,0.8,7
C[C@]1(N)CC[C@H](CC1)C(N)(C)C,,,,0.2857142857142857,1
Cc1ccc(c(c1)C(=O)O)/N=C/c1cccc2c1nccc2,1,0.2247602620773722,0.25143021411310396,0.47619047619047616,78
BrCC(CBr)Br,1,0.10822604688982246,0.3203453816816061,0.42857142857142855,12
Cc1c2cc(C)c(cc2c(c2c1cccc2)C)C,1,0.15713573080585916,0.5571499834798551,0.7142857142857143,5
[O-][N+](=O)c1cccc(c1O)c1ccccc1,1,0.2352571295654908,0.550457156148795,0.7857142857142857,14
ClCCNCCCNc1c2ccccc2nc2c1ccc1c2nccc1.Cl.Cl,1,0.0,0.9523809523809523,0.9523809523809523,7
CCCCC(COC(=O)c1ccc(cc1)N(N=O)C)CC,0,0.6470588235294118,0.0,0.6470588235294118,5
COC(=O)C(NC(=O)C)CSCC(c1ccccc1)Br,1,0.0,0.55,0.55,3
O=NN(CC(=O)C)CC(=O)C,1,0.0889203944832046,0.577746272183462,0.6666666666666666,16
ClCCc1cn(C2CC(C(O2)CO)O)c(=O)nc1N,0,0.5103969754253308,0.14177693761814744,0.6521739130434783,5
CCCCCCCCCCCCCCCCCC(=O)O.[Li+],0,0.875,0.0,0.875,8
Brc1ccc2c(c1)C1OC1C1C2CCCC1,0,0.6875,0.0,0.6875,2
C=C[C@H]1CCC=CC1,0,0.2857142857142857,0.0,0.2857142857142857,2
CC(=O)OCc1ccccc1,1,0.20088872431031288,0.43547491205332345,0.6363636363636364,6
O=C1c2ccccc2C(=O)c2c1ccc(c2N)N,1,0.0,0.7272727272727273,0.7272727272727273,6
OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F,0,0.6206896551724138,0.0,0.6206896551724138,2
OC(=O)[C@H](Oc1ccc(cc1Cl)Cl)C,0,1.0,0.0,1.0,5
Oc1ccc2c(c1N)cccc2,1,0.2526467684498757,0.6473532315501244,0.9,385
c1cccnc1,1,0.348180283212372,0.401819716787628,0.75,87
Brc1cc2cccnc2c(c1)C(=O)O,0,0.6,0.0,0.6,2
O[C@H]1C=Cc2c([C@@H]1O)c1ccc3c4c1c(c2)ccc4c(cc3)[N+](=O)[O-],1,0.09029514172878741,0.9097048582712125,1.0,11
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc[nH]c2=O)COP(=O)(O)O.[Na+].[Na+],0,0.72,0.0,0.72,2
COc1cc2c(CCNC(=O)C)c[nH]c2cc1O,0,0.455459177125955,0.2112074895407117,0.6666666666666666,14
OC1C(OC2OC(C(=O)O)C(C(C2O)O)O)C(OC(C1O)C(=O)O)OC1CCC2(C(C1(C)C)CCC1(C2C(=O)C=C2C1(C)CCC1(C2CC(C)(CC1)C(=O)O)C)C)C,0,0.3299135305928522,0.0900864694071477,0.42,15
FC(OC(C(Cl)F)(F)F)F,,,,0.18181818181818182,0
O=c1[nH]c(=O)[nH]nc1C(C)(C)C,1,0.07570543702684103,0.3089099475885436,0.38461538461538464,5
Cc1n[nH]c(=O)[nH]c1=O,1,0.0,0.4166666666666667,0.4166666666666667,4
CSCC[C@@H](C(=O)OCC)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)F)N)Cc1cccc(c1)N(CCCl)CCCl.Cl,1,0.3542487888618566,0.6154481808351131,0.9696969696969697,9
Cc1ccc(cc1)/N=N/NCc1ccccc1,1,0.23752411981225535,0.38747588018774465,0.625,105
NCCNCCO,1,0.2285714285714286,0.34285714285714286,0.5714285714285714,5
OC(CNC(C)(C)C)COc1ccc(cc1C(=O)C)NC(=O)NC(C)(C)C,0,0.8962632849959751,0.10373671500402487,1.0,10
CC(COC(=O)CCCCC(=O)OCC(C)C)C,0,0.44818507786722056,0.051814922132779447,0.5,38
O=NN1CCN(CC1)C,1,0.010301540462790616,0.48969845953720936,0.5,45
CN(c1nc2c(n1C)ccc1c2cccn1)C,1,0.0,0.7058823529411765,0.7058823529411765,6
ClC(C1=C(Cl)C(=O)O[C@H]1O)Cl,1,0.0,0.6153846153846154,0.6153846153846154,7
ClC(C(=O)C(Cl)(Cl)Cl)Cl,1,0.0,0.4285714285714285,0.42857142857142855,3
CCC[C@H]([C@H](CO)CC)O,0,0.42412736976697535,0.030418084778479203,0.45454545454545453,90
OC(=O)c1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,1,0.07916520655686642,0.7708347934431337,0.85,8
Nc1ccc(cc1)N,1,0.32499999999999996,0.425,0.75,7
CCOC(=O)CC(C(=O)O)SP(=S)(OC)OC,0,0.6875,0.0,0.6875,3
ClC[C@](CBr)(Br)C,0,0.8094558793560219,0.190544120643978,1.0,6
O=C1N[C@H](Nc2c1cccc2)c1ccc(s1)[N+](=O)[O-],1,0.012446737752345564,0.30573508042947267,0.3181818181818182,24
ClC/C=C/Cl,1,0.0,1.0,1.0,6
CCc1cccc(c1NC(=O)C)CC,1,0.28050511428402314,0.3348795011005922,0.6153846153846154,100
NC(=N)N/N=C/1\C=C/C(=N\NC(=S)N)/C=C1,,,,0.19047619047619047,0
COc1ccc(cc1)c1nc(c([nH]1)c1ccccc1)c1ccccc1,1,0.0,0.9090909090909091,0.9090909090909091,6
C[C@H](CO)Cl,1,0.0,1.0,1.0,5
Clc1ccc(c(c1)Cl)C1(C=CCO1)Cn1cncn1,0,0.46443188843431554,0.013828981130901969,0.4782608695652174,33
OC(=O)[C@H](O)C.[Na+],0,0.8333333333333335,0.0,0.8333333333333334,2
[O-][N+](=O)N(C(=N)NN=O)CCC,1,0.0,0.4117647058823529,0.4117647058823529,8
Oc1cccc2c1OC(C2O)(C)C,0,0.5555555555555556,0.0,0.5555555555555556,2
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1cc(Cl)c(c(c1)Cl)N(Cc1cnc2c(n1)c(N)nc(n2)N)C,0,0.7309720226194967,0.050277977380503394,0.78125,9
OC1CC(O)C(=C)/C(=C/C=C/2\CCCC3(C2CCC3C(/C=C/C(C2CC2)O)C)C)/C1,0,0.6060606060606061,0.0,0.6060606060606061,2
OCc1cccc(c1)Oc1ccccc1,0,0.34888377055837627,0.2066717849971794,0.5555555555555556,109
C[C@H](CN1C[C@@H](OC1=O)C)O,,,,1.0,1
OC(=O)C(F)(F)F,,,,0.16666666666666666,0
O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1c2cc(C)c2c1cccc2,1,0.10312413786826241,0.8968758621317378,1.0,32
O=C(Nc1ccccc1)N[C@@H]1CCCC[C@H]1C,0,0.42717498247288455,0.03949168419378215,0.4666666666666667,20
N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,0,0.7419354838709677,0.0,0.7419354838709677,2
O=C1C=Cc2c(C1=O)cccc2,0,0.3988193624557261,0.2011806375442739,0.6,6
CCc1cc(cc(c1N)CC)c1ccccc1,1,0.1393421818432768,0.46065781815672324,0.6,281
O=Nc1ccc(cc1)c1ccc(cc1)C(C)(C)C,1,0.17750516331666602,0.3679493821378794,0.5454545454545454,51
[O-][N+](=O)c1ccc(o1)/C=N/N1CCCNC1=O,1,0.0,0.7368421052631579,0.7368421052631579,2
Oc1ccc2c(-c3ccc(c4c3c(C2=O)ccc4)O)c1,1,0.29801344691516923,0.5686532197514974,0.8666666666666667,8
Nc1nc2c(s1)ccc1c2cccn1,1,0.13388374026463587,0.3036162597353641,0.4375,84
CCCCCN(CCCC)N=O,1,0.0,1.0,1.0,18
Cc1nc(nc(n1)O)NC(=O)NS(=O)(=O)c1ccsc1C(=O)O,0,0.7916666666666666,0.0,0.7916666666666666,2
CCOC(=O)Cc1c(C(=O)O)c2c(n1C)cccc2,1,0.07237195756132811,0.19078593717551395,0.2631578947368421,14
CC(=O)Nc1ccc2-c3c(Cc2c1OC(=O)c1ccccc1)cccc3,0,0.4011593629176456,0.32611336435508176,0.7272727272727273,6
OCC1(C)C=C2C(=C(C)C3(C(C2=O)(C)O)CC3)C1O,1,0.0,1.0,1.0,3
CCOCCOC(=O)C,0,0.3813750603409073,0.16407948511363812,0.5454545454545454,35
CC(OC(=O)CC(=O)OC(C)C)C,0,0.3807347518054268,0.11926524819457321,0.5,11
Fc1ccc(cc1)n1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F,1,0.0,0.6896551724137931,0.6896551724137931,2
[O-][N+](=O)c1ccc2c(c1)oc1c2cccc1,1,0.0,0.846153846153846,0.8461538461538461,7
CCCCC(=C)C=O,0,0.5072756363361296,0.15939103033053703,0.6666666666666666,45
C/C=C/C=C/C=O,1,0.0,1.0,1.0,2
O=C(C(=C)C)OCC(COC(=O)C(=C)C)(C)C,0,0.6154583582983822,0.18454164170161777,0.8,4
CCCCOCCOCCO,0,1.0,0.0,1.0,4
COC(=O)c1ccc(cc1)C(=O)OC,0,0.8571428571428571,0.0,0.8571428571428571,5
COC(=O)[C@]12Oc3ccc(c(c3C(=O)C2=C(C[C@H]([C@H]1O)C)O)O)c1ccc2c(c1O)C(=O)C1=C(O)C[C@H]([C@H]([C@]1(O2)C(=O)OC)O)C,,,,1.0,1
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,0,0.5862068965517241,0.0,0.5862068965517241,3
C=CCOc1ccccc1OCC(CNC(C)C)O,0,1.0,0.0,1.0,6
ClCCN(CCCl)CCCl,1,0.0,0.5,0.5,6
CC(=O)/C=C\c1ccccc1,0,0.5185185185185186,0.48148148148148157,1.0,3
Clc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,0,0.8,0.0,0.8,4
[O-][N+](=O)c1c(nc2n1CCS2)c1ccc(cc1)[N+](=O)[O-],1,0.0,0.6842105263157895,0.6842105263157895,2
OCc1ccc(o1)c1[nH]ccc2-c1nc1c2cccc1,1,0.07754654629137465,0.27245345370862534,0.35,148
c1ccc2-c3c([C@@H]4[C@H](c2c1)N4)c1ccccc1c1c3cccc1,1,0.0,0.8181818181818182,0.8181818181818182,12
O[C@H]1[C@H](O)c2cccc3c2c2c1ccc(c2cc3)[N+](=O)[O-],1,0.054310859196330837,0.9456891408036692,1.0,39
O1[C@@H]2[C@H]1c1cscc1-c1c2csc1,1,0.0,1.0,1.0,3
Oc1ccc2c(n1)ccc1c2nc(n1C)N,1,0.0,0.6111111111111112,0.6111111111111112,3
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,0,0.5161290322580645,0.0,0.5161290322580645,16
C(COC[C@@H]1OC1)CCOC[C@@H]1OC1,1,0.0,0.75,0.75,4
COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@H]([C@H](C1)N(C)C)O[C@H]1C[C@H](O)[C@@H]([C@@H](O1)C)O[C@@H]1O[C@@H](C)C(=O)C=C1N)O)C(=O)c1c(C3=O)c(O)ccc1O,1,0.0,0.8367346938775511,0.8367346938775511,8
Oc1ccc2c(c1)c1c(cc2)ccc2c1oc(n2)C,1,0.10361441671848229,0.3338855832815177,0.4375,72
CCSCSP(=S)(OCC)OCC,0,0.5454545454545454,0.0,0.5454545454545454,2
CCCCOc1ccc(cc1)/C=N/c1ccc(cc1)CC,1,0.0,0.5714285714285714,0.5714285714285714,2
CC(=O)NC(C(=O)O)CSCCCl,1,0.3130570105438516,0.6869429894561484,1.0,25
COCCOC(=O)c1ccccc1C(=O)OCCOC,0,0.45024292954127676,0.04975707045872318,0.5,56
CCOCn1c(=O)n(cc(c1=O)F)C(=O)c1cccc(c1)C(=O)Oc1nc(ccc1C#N)OC(=O)c1ccccc1,,,,0.7714285714285715,1
Cn1sc(cc1=O)Cl,,,,0.7272727272727273,1
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
Cc1ccc2c(c1)c1cc(C)ccc1cc2,1,0.10198830765483223,0.7730116923451679,0.875,18
O=c1n(CC2CO2)sc2c1ccc(c2)OCC1CO1,1,0.3666666666666667,0.6333333333333333,1.0,2
O1CCC2(CC1)CO2,0,0.31096932677168604,0.13347511767275846,0.4444444444444444,8
O=Nc1c(O)ccc2c1cccc2,1,0.17461891041683467,0.3253810895831653,0.5,219
COc1ccc(cc1)C=C,0,0.5833333333333334,0.0,0.5833333333333334,2
OC(=O)c1cc(c(cc1NCc1ccco1)Cl)S(=O)(=O)N,0,0.33333333333333326,0.0,0.3333333333333333,6
CN(c1ccc(cc1)C1(OC(=O)c2c1ccc(c2)N(C)C)c1ccc(cc1)N(C)C)C,1,0.136849469148022,0.30759497529642243,0.4444444444444444,33
C/C=C\C=C,1,0.1915492957746479,0.20845070422535214,0.4,8
COC(=O)C(=C)C#N,0,0.35216240070609,0.14783759929390997,0.5,8
Cc1ccc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2,1,0.06822209744759204,0.9317779025524079,1.0,43
C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N@@]3[C@H]2[C@@H](OC1=O)CC3,0,0.7640449438202248,0.23595505617977527,1.0,3
Oc1ccc(cc1Cc1cc(Cl)ccc1O)Cl,0,0.7499999999999999,0.0,0.75,2
COc1cc([N+](=O)[O-])c(c(c1)C(C)(C)C)O,1,0.25682404285948374,0.2765092904738496,0.5333333333333333,87
CC(CCC[C@H]([C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]2[C@@]3([C@]1(C)CC[C@@H](C3)O)O2)C)C,1,0.41128963336466967,0.5887103666353303,1.0,6
[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1)/sn2C(=O)c1ccccc1,1,0.0,0.9545454545454545,0.9545454545454546,5
[O-][N+](=O)c1nc2c(n1C)cccc2,1,0.0,0.5833333333333334,0.5833333333333334,2
CC(=O)OCc1cccc(c1)[N+](=O)[O-],0,0.5916890434239266,0.26545381371893045,0.8571428571428571,7
CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,0,0.72,0.0,0.72,3
C1CN=C(N1)N/N=C/c1c2ccccc2c(c2c1cccc2)/C=N/NC1=NCCN1,,,,0.2777777777777778,1
CC(COC(=O)COc1cc(Cl)c(cc1Cl)Cl)C,0,0.6111111111111112,0.0,0.6111111111111112,32
OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1CCC2,1,0.09214571703193529,0.7078542829680647,0.8,17
CCCC(=O)Cl,1,0.22109663933108217,0.3344589162244735,0.5555555555555556,6
CC(O)C,0,0.38188277087033745,0.11811722912966252,0.5,14
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)NCCC[S+](C)C)[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.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)NCCCCNC(=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,1,0.0,0.9493670886075949,0.9493670886075949,7
Nc1[nH]cnc2-c1ncn2,1,0.35402298850574715,0.6459770114942529,1.0,5
[O-][N+](=O)c1c(O)ccc2c1cccc2,0,0.4039133383668403,0.28839435394085206,0.6923076923076923,7
COc1ccccc1N.Cl,1,0.0,0.8888888888888887,0.8888888888888888,7
CC(COS(=O)(=O)C)C,1,0.025761832475079672,0.47423816752492043,0.5,13
CN(C(=O)OCC)N=O,1,0.0,0.5833333333333334,0.5833333333333334,2
O[C@H]1CCCC[C@@H]1NC(=O)N1C(=O)S[C@H]([C@@H]1C)c1ccc(cc1)Cl,0,0.7916666666666666,0.0,0.7916666666666666,7
O=NN(C(=O)c1n(C)cnc1N(C(=O)OC(C)(C)C)C)C,1,0.0,0.375,0.375,2
COc1cc(O)ccc1Nc1c2ccccc2nc2c1cccc2,1,0.0,0.6666666666666666,0.6666666666666666,3
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0,0.4426376608901976,0.10281688456434773,0.5454545454545454,32
OC(=O)CCC(C1CCC2C1(C)CCC1C2C(=O)CC2C1(C)CCC(=O)C2)C,0,0.64,0.0,0.64,3
Nc1ccc2-c3c(Cc2c1)cc(cc3)N,1,0.0,0.8,0.8,4
[O-][Cl](=O)(=O)=O,,,,0.0,0
OCC(=O)Nc1c(CC)cccc1CC,0,0.3278518916761491,0.2435766797524223,0.5714285714285714,24
O=CN(c1ccc(cc1)Oc1ccc(cc1)NC(=O)C)O,1,0.14785465790490918,0.5396453420950909,0.6875,5
CCCNC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],1,0.0,0.8333333333333334,0.8333333333333334,11
O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1-c3c4c(-c21)cccc4ccc3,1,0.09643311024282836,0.8410668897571716,0.9375,37
OC[C@@H](CCl)O,1,0.19896558751525995,0.22960584105616863,0.42857142857142855,32
O=C(c1ccccc1N)OC/C=C/c1ccccc1,0,0.2785806681333682,0.22141933186663185,0.5,58
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1)Cl)Oc1ncc(cc1Cl)C(F)(F)F,0,0.4236446647889205,0.0334981923539367,0.45714285714285713,11
CNC(=O)Nc1ccc(cc1)C(C)C,0,0.4167296748776315,0.19865494050698398,0.6153846153846154,3
NCC(=O)Nc1ccccc1.Cl,0,0.23249991732362277,0.2220455372218317,0.45454545454545453,84
CC(=C)C#N,,,,0.375,1
c1ccc2c(c1)nccn2,1,0.20800092664103928,0.3634276447875321,0.5714285714285714,75
C[Si](O[Si](C)(C)C)(C)C,0,0.3333333333333333,0.0,0.3333333333333333,2
Cc1cc(C)cc(c1)C,0,0.6,0.0,0.6,2
O[C@H]1CC(=C[C@H]([C@@H]1O)O)C(=O)O,1,0.0,0.2857142857142857,0.2857142857142857,2
[O-][N+](=O)C1c2ccccc2C(=O)c2c1cccc2,1,0.13283317545800113,0.32870528608046046,0.46153846153846156,41
ClCCN(c1cccc(c1)/C=C/C(=O)OC1CCC2C1(C)CCC1C2CCC2=CC(=O)NCCC12C)CCCl,1,0.19840794737183248,0.2798529221933849,0.4782608695652174,10
CCC(=O)OCc1ccc(cc1)[N+](=O)[O-],0,0.533201789002894,0.33346487766377264,0.8666666666666667,5
OCC1OC(C(C1O)O)n1cnc2c1ncnc2NCc1ccc(cc1)[N+](=O)[O-],0,0.5487031700288185,0.4512968299711816,1.0,8
CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC,0,0.46280540425822164,0.037194595741778344,0.5,132
BrC[C@H](Br)C,1,0.07781504829101844,0.2971849517089815,0.375,15
C=CCOC(=O)C=C,0,0.31960976993445517,0.08039023006554488,0.4,32
C1=C[C@H]2[C@@H](C1)[C@@H]1C=C[C@H]2C1,0,0.39999999999999997,0.0,0.4,4
OCC12COC(N2C(OC1)c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],1,0.06779838147116375,0.34396632441118913,0.4117647058823529,358
Fc1cccc2c1ccc1c2cccn1,1,0.0,0.7857142857142858,0.7857142857142857,8
O=CN1c2cc(OC)c(cc2C23C1C(O)(C(=O)OC)C(OC(=O)C)C1(C3N(CC2)CC=C1)CC)C1(CC2CN(CCc3c1[nH]c1c3cccc1)CC(C2)(O)CC)C(=O)OC,0,0.9473684210526315,0.0,0.9473684210526315,3
Nc1scc(n1)c1scc(c1)[N+](=O)[O-],1,0.05489941108631824,0.4451005889136817,0.5,13
Nc1cc(N)c(cc1N=Nc1ccccc1C)C,1,0.0,1.0,1.0,9
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NC,1,0.0,0.7058823529411765,0.7058823529411765,13
Nc1ccc2c(c1)nc(c(n2)C)C,1,0.0,0.6,0.6,4
CCc1ccc(nc1)C,0,0.46351749320062324,0.11981584013271013,0.5833333333333334,12
NC(C(=O)O)CCCCNCC(C(=O)O)N,0,0.800971167507731,0.19902883249226908,1.0,28
OC(=O)C(c1ccc(cc1)CSc1cnn(c(=O)c1Cl)C(C)(C)C)(C)C,0,0.6363636363636364,0.0,0.6363636363636364,3
Clc1ccc(cc1)[C@@H]1OC(=O)[C@@](C1)(Cn1cncn1)c1ccccc1,0,1.0,0.0,1.0,28
O=c1ccc2c(o1)cc1c(c2)cco1,1,0.16426476554031139,0.550020948745403,0.7142857142857143,5
COc1ccccc1/N=N/c1c(O)ccc2c1cccc2,1,0.27389654853335804,0.7261034514666419,1.0,12
CCCCCCCCCCCCOC[C@@H]1OC1,1,0.1834862385321101,0.81651376146789,1.0,4
COc1ccc(cc1)CN(c1ccccn1)CC[N+](C)(C)[O-],0,0.6086956521739131,0.0,0.6086956521739131,3
CCCCCC(=O)OC1(CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12)C(=O)C,0,1.0,0.0,1.0,3
COc1cc(cc(c1OC)OC)C(=O)OCCCN1CCCN(CC1)CCCOC(=O)c1cc(OC)c(c(c1)OC)OC,0,0.2875975895444763,0.03058422863734184,0.3181818181818182,10
[O-][N+](=O)c1nccn1C,1,0.08301153714712832,0.3544884628528717,0.4375,9
Nc1ccc(cc1)c1ccccc1C,1,0.1461341391315772,0.5538658608684227,0.7,26
O=C1c2ccccc2-c2c3c1cccc3c(cc2)Oc1ccc(cc1)S(=O)(=O)O,1,0.2775783091931629,0.3224216908068371,0.6,92
OC(=O)O.[Ca+2],0,0.6666666666666666,0.0,0.6666666666666666,5
ClN1C2C1c1ccccc1-c1c2cccc1,1,0.16600636127636026,0.8339936387236397,1.0,231
CC1CS1,,,,1.0,1
O=Nc1[nH]cnc1c1ccccc1,1,0.10451115421425815,0.39548884578574184,0.5,17
CN1CCN(CC1)C1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2,1,0.0,1.0,1.0,8
CCC(=C1C(=O)CC(CC1=O)C(=O)O)[O-].CCC(=C1C(=O)CC(CC1=O)C(=O)O)[O-].[Ca+2],0,0.2631578947368421,0.0,0.2631578947368421,2
NC(=O)c1cccnc1,0,0.3608956829071947,0.10577098375947197,0.4666666666666667,29
COc1cc2C(=O)CCc2c2c1c1ccccc1cc2C,1,0.2901232102327461,0.4598767897672539,0.75,7
O[C@H]1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4,1,0.17394884462971538,0.5907570377232257,0.7647058823529411,5
O=Nc1ccc(cc1)C(=O)C,1,0.13516255944130856,0.24945282517407608,0.38461538461538464,39
O[C@H]1C=Cc2c([C@@H]1O)ccc1c2c(cc2c1CCC2=O)C(F)(F)F,1,0.0949790597222427,0.6133542736110906,0.7083333333333334,80
CCc1c2ccc3c(c2cc2c1cccc2)[C@@H]1O[C@@H]1[C@@H]([C@H]3O)O,1,0.08507448079398039,0.6927032969837974,0.7777777777777778,33
COCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1,0,0.6490501378543163,0.07822258941841113,0.7272727272727273,54
Nc1ccc2c(c1)c(Cl)ns2,1,0.09377162725187721,0.5062283727481228,0.6,53
COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@@H]([C@H](C1)N(C)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O,1,0.0,1.0,1.0,9
OCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CO)O)(C)C)O,0,0.44277320799059927,0.3572267920094008,0.8,5
O=C(Cn1c(=O)sc2c1cccc2)OCc1ccccc1,0,0.18278033130043714,0.1808560323359265,0.36363636363636365,15
CN(c1ccc2c(c1)[s+]c1c(n2)cc(c(c1)N)C)C,1,0.0,0.6666666666666666,0.6666666666666666,2
O=C(c1cccc2c1nccc2)OCc1ccccc1,0,0.6666666666666666,0.0,0.6666666666666666,3
Cc1c2ccc3c(c2nc2c1cccc2)cccc3,1,0.11976869020430758,0.6659455955099781,0.7857142857142857,17
O=C1c2ccccc2CCc2c1cccc2,1,0.2108587340421862,0.38914126595781384,0.6,82
c1ccc2c(c1)cc1c(c2)cc2c(c1)cccc2,1,0.22568039078855548,0.7743196092114445,1.0,24
ONc1nc2[nH]c3c(c2cc1C)cccc3,1,0.07534551828369504,0.45097027118998917,0.5263157894736842,86
CC(=O)NC1=NC(=NOC1)c1ccc(o1)[N+](=O)[O-],1,0.0,0.3333333333333333,0.3333333333333333,51
O=Cc1cccnc1,0,0.3644750805619821,0.09007037398347245,0.45454545454545453,28
CNC(=O)ON(C(=O)NC)C(=O)NC,1,0.24320827943078915,0.37217633595382626,0.6153846153846154,13
NC(=N)c1ccc(cc1)OCCCCCOc1ccc(cc1)C(=N)N.OCCS(=O)(=O)O.OCCS(=O)(=O)O,0,0.4260593742301059,0.19894062576989405,0.625,5
BrC(=C)C(=O)O,1,0.0,0.3333333333333333,0.3333333333333333,3
Nc1ccc(cc1)Oc1ccc(cc1Cl)Cl,1,0.0,0.7692307692307693,0.7692307692307693,3
Cc1ccc2c(c1)c(C)c1c(-c3ccccc3C(C1O)O)n2,0,0.8235294117647058,0.0,0.8235294117647058,2
O[C@@H]1CC=Cc2c1cc1ccc3c4c1c2ccc4ccc3,1,0.0,1.0,1.0,6
COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC,0,1.0,0.0,1.0,2
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,0,1.0,0.0,1.0,9
CC(CCCC(C1CCC2C1(C)CCC1C2CC2C3(C1(C)CCC(C3)Cl)N2N1C(=O)c2c(C1=O)cccc2)C)C,1,0.0,0.65625,0.65625,2
CC/C=C/C=C/C=C/C=C/OCC(CO)O,1,0.0,1.0,1.0,10
[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)Cl,1,0.19671532846715328,0.5032846715328466,0.7,4
NCCN(c1c2ccccc2nc2c1ccc1c2cccc1)CCCl,1,0.0687983318162726,0.33120166818372737,0.4,145
CCCCCCCCCCCCC=C,0,1.0,0.0,1.0,6
CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC,1,0.14814814814814814,0.2962962962962963,0.4444444444444444,2
C=Cc1ccc(cc1)N,1,0.0,0.625,0.625,2
CC1=CC[C@H]2[C@H](C1)[C@@H](CC=C2C)C(C)C,0,0.6,0.0,0.6,16
OCCN(c1ccc(c(c1)C)N=Nc1ccc(cc1)N)CCO,0,0.6,0.0,0.6,2
CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0,0.6785714285714286,0.0,0.6785714285714286,3
OC[C@@H](CBr)Br,1,0.07460499198534462,0.3253950080146554,0.4,15
CCCN(CCC)CCC,0,0.5,0.0,0.5,8
CCNc1ccccc1,1,0.2556974017538979,0.3443025982461021,0.6,46
Fc1cc2c(cc1N1CCNCC1)n(cc(c2=O)C(=O)O)C1CC1,1,0.2671133445002792,0.4828866554997208,0.75,5
NC(=N)NN=C(/C=C\c1ccc(o1)[N+](=O)[O-])/C=C\c1ccc(o1)[N+](=O)[O-],1,0.0,0.5,0.5,53
CCCCCCCCCCCCCCCCCC(=O)OCC1=CC=C2C1=C[C@@H](CC=C2C)C(=C)C,0,0.30530964490130946,0.018219766863396488,0.3235294117647059,18
Oc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],1,0.02943985186825666,0.9705601481317433,1.0,31
ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)c1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CC,0,0.9,0.0,0.9,4
CN1CCN(CC1)c1c(F)c(C(=O)O)c2c3c1OC[C@H](n3ccc2=O)C,0,0.2984859706701057,0.2681806959965609,0.5666666666666667,7
c1ccc(cc1)[Se][Se]c1ccccc1,,,,0.25,1
CCCOO,1,0.21262458471760792,0.3588039867109634,0.5714285714285714,4
CN(CCN(c1ccccn1)Cc1ccc(cc1)O)C,0,0.8235294117647058,0.0,0.8235294117647058,6
O=C1c2c(cccc2C(=O)c2c1cccc2S(=O)(=O)O)[N+](=O)[O-],1,0.0,0.7894736842105264,0.7894736842105263,3
Clc1ccc(c(c1)N)[N+](=O)[O-],1,0.1660133281066249,0.8339866718933752,1.0,12
COC1=C(OC)C(=O)C(=C(C1=O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)\C)C,0,0.3500481526877955,0.024951847312204515,0.375,13
C[C@H](CBr)O,0,0.24184261036468327,0.18672881820674525,0.42857142857142855,15
[O-][N+](=O)c1ccc2-c3c4c(-c2c1)ccc(c4ccc3)[N+](=O)[O-],1,0.020096224809082214,0.8965704418575845,0.9166666666666666,86
Oc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O,1,0.2312729978399561,0.5020603354933771,0.7333333333333333,12
O=Nc1cccc(c1C)[N+](=O)[O-],1,0.09729591038319477,0.40270408961680526,0.5,478
C1CCc2c(C1)c1-c3ccccc3-c3c1c(c2)c1ccccc1c3,1,0.10994202276143439,0.46148654866713695,0.5714285714285714,5
C=CCn1cc2c3c1cccc3[C@H]1[C@@H](C2)N(C)CC(=C1)CO,1,0.0,0.5357142857142857,0.5357142857142857,2
C#C[C@@]1(O)CC[C@@H]2[C@]1(CC)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12,0,0.8260869565217391,0.0,0.8260869565217391,5
CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,1,0.0,0.6666666666666666,0.6666666666666666,2
Clc1ccc2c(c1)cccn2,1,0.0,0.5833333333333334,0.5833333333333334,3
NCCc1cc(O)c(cc1O)O,0,0.3589704196009363,0.14102958039906374,0.5,14
Cc1ccc(o1)C,0,0.42857142857142855,0.0,0.42857142857142855,2
COCCOCCOP1(OCCOCCOC)NP(OCCOCCOC)(OCCOCCOC)NP(N1)(OCCOCCOC)OCCOCCOC,0,0.3429329587138063,0.15706704128619373,0.5,11
OS(=O)(=O)O.CN[C@H]([C@@H](c1ccccc1)O)C.CN[C@H]([C@@H](c1ccccc1)O)C,0,0.5070932724562057,0.24290672754379425,0.75,17
NC(=S)NCC=C,0,0.17288135593220338,0.09984591679506932,0.2727272727272727,3
Cc1ccc(cc1C)S(=O)(=O)O.[Na+],0,0.6690777194509262,0.23092228054907385,0.9,62
Cc1nccc2c1[nH]c1c2cccc1.Cl,1,0.0,0.9166666666666666,0.9166666666666666,3
NCC(=O)Nc1ccccc1,0,0.25565494048180776,0.24434505951819224,0.5,90
CC(N(C(C)C)N)C,,,,0.3333333333333333,1
ClCCN(c1ccc(cc1)C)CCCl,1,0.19074440269141796,0.30925559730858204,0.5,104
Fc1cc(cc(c1N)F)c1cc(F)c(c(c1)F)N,1,0.10086320435923972,0.45469235119631585,0.5555555555555556,9
O=C1O[C@H]2CC[N@]3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O,0,0.5676816922710062,0.4323183077289939,1.0,9
C1C2SCC=CN2C1=O,,,,0.15384615384615385,0
N[C@@H](c1ccccc1)C(=O)N[C@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C,0,0.9473684210526315,0.0,0.9473684210526315,4
ONc1ccc(cc1)C,1,0.0,0.7777777777777777,0.7777777777777778,4
CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,,,,0.18518518518518517,0
ClC(C(Cl)Cl)Cl,,,,0.25,1
[O-][N+](=O)c1ccc2-c3c(C(=O)c2c1)cccc3,1,0.13329278129669545,0.7238500758461617,0.8571428571428571,5
CC(=O)NCCc1ccc(c(c1)c1c(O)c(O)c2c(c1O)C(=O)c1c(C2=O)cc(c(c1C(=O)O)C(=O)O)O)O,1,0.07844486172729163,0.23405513827270835,0.3125,21
OC(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F,0,0.41332758632169214,0.021455022373959912,0.43478260869565216,31
OCc1ccc(cc1[N+](=O)[O-])N,1,0.28126392239603915,0.48796684683473013,0.7692307692307693,5
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,0,0.3333333333333333,0.0,0.3333333333333333,4
CCC1=C(CC2NCCc3c2cc(OC)c(c3)OC)CC2N(C1)CCc1c2cc(c(c1)OC)OC,0,0.7586698637072989,0.24133013629270114,1.0,11
O=Cc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C,1,0.227027027027027,0.7729729729729731,1.0,4
OCc1ccc(cc1)NNC(=O)C,0,0.388220345832766,0.19511298750056738,0.5833333333333334,23
COc1cc(ccc1N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O)c1ccc(c(c1)OC)N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O,1,0.41711229946524064,0.5828877005347594,1.0,3
N=C(NC(=N)N)NCCc1ccccc1,0,0.7947265034753701,0.2052734965246298,1.0,11
O1CC1,0,1.0,0.0,1.0,4
Brc1cc(Br)c(c(c1)Br)O,0,0.4,0.0,0.4,9
Nc1[nH]cnc2-c1nc(n2)c1ccc(cc1)[N+](=O)[O-],1,0.0,0.7894736842105263,0.7894736842105263,2
O=C(c1ccc(cc1)C(=O)O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0,0.65,0.0,0.65,8
Clc1ccc(cc1Cl)c1ccc(c(c1Cl)Cl)Cl,0,0.3044550258987256,0.19554497410127444,0.5,47
CCCN=NC(OO)(C)C,1,0.3116883116883117,0.4155844155844156,0.7272727272727273,2
COC(=O)c1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-],1,0.0,0.7307692307692307,0.7307692307692307,10
O=C1c2ccccc2C(=O)c2c1c1[nH]c3c(c1c1c2[nH]c2c1ccc1c2C(=O)c2ccccc2C1=O)ccc1c3C(=O)c2ccccc2C1=O,1,0.13244822667107223,0.39386756280261187,0.5263157894736842,118
Clc1ccc(c(c1)Cl)O,0,0.6666666666666666,0.0,0.6666666666666666,4
O=C1OC2=CCO[C@H](C2=C1)O,,,,0.1875,0
Cc1ccc(c(c1)C)/N=C/N=C/N(c1ccc(cc1C)C)C,1,0.048197387367512785,0.3268026126324872,0.375,28
[O-][N+](=O)c1cccc2c1nc1ccccc1n2,1,0.3088235294117647,0.6911764705882353,1.0,4
NC(=O)C1CO1,1,0.12098991750687442,0.24264644612948919,0.36363636363636365,10
c1ccc2c(c1)ccc1c2cc2cccc3c2c1C=C3,1,0.0,0.9090909090909091,0.9090909090909091,13
Fc1ccc2-c3c(-c4c2c1ccc4)ccc1c3cccc1,1,0.09449591949438546,0.9055040805056145,1.0,12
Oc1ccccc1,0,0.8,0.0,0.8,4
CSCC(C(=O)O)NC(=O)C(SC)(C)C,0,0.7142857142857143,0.0,0.7142857142857143,2
CCSCCOP(=S)(OC)OC,0,0.625,0.0,0.625,4
OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3(O4)CCC(CO3)C)C)C2)C)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)OC1OC(C)C(C(C1O)O)O,0,1.0,0.0,1.0,9
CC(=O)NN,0,0.17410714285714285,0.11160714285714284,0.2857142857142857,5
OCc1ccc2-c3c(-c4c2c1ccc4)cccc3,0,0.45470621933298466,0.3452937806670154,0.8,7
COc1c2c(O[C@H]3[C@H]2C=CO3)cc2c1c(=O)c1c(o2)c(CCC(O)(C)C)ccc1O,1,0.18084707846768067,0.6762957786751764,0.8571428571428571,8
[O-][n+]1ncc2c(c1)ccnc2,1,0.2207934310670207,0.2407450304714408,0.46153846153846156,26
CCOC(=O)C,0,0.27368058384685195,0.1707638605975925,0.4444444444444444,60
COc1c(OC)cc2c(-c3ccc(c(=O)cc3[C@H](CC2)NC(=O)C)OC)c1OC,0,1.0,0.0,1.0,3
O=C(n1cncc1)n1cncc1,0,0.36363636363636365,0.0,0.36363636363636365,2
CCCCCCCCOc1ccc(cc1)C(=O)O,0,0.40801640075566314,0.09198359924433681,0.5,98
Brc1c(C)c(Br)c(c(c1Br)Br)Br,0,0.6666666666666666,0.0,0.6666666666666666,6
Cc1ccc2c(c1C)cccc2,1,0.2558551899185109,0.44414481008148904,0.7,15
O=NN(C(=O)c1ccccc1)C,1,0.11285254901982328,0.25078381461654037,0.36363636363636365,28
CC(=O)OC[C@@]12CCC(=C[C@H]1O[C@@H]1[C@@]3([C@@]2(C)[C@@H](OC(=O)C)[C@@H]1O)CO3)C,0,0.4826310556084209,0.16253023471415973,0.6451612903225806,7
Nc1ccc(c(c1)[N+](=O)[O-])Cc1ccc(cc1[N+](=O)[O-])N,1,0.0,0.6923076923076923,0.6923076923076923,5
CC(C[C@H](O)C)C,0,0.8516797712651893,0.14832022873481057,1.0,15
CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@@H]2C=C(C2=CC(=O)[C@H]3[C@@H]([C@]12C)C3)Cl)C(=O)C,0,0.6363636363636364,0.0,0.6363636363636364,3
O[C@@H]1C=Cc2c([C@H]1O)c1ccc3c(c1cc2)cccc3,1,0.050744956098851546,0.8825883772344818,0.9333333333333333,17
COc1ccc(cc1)OC,0,0.3466666666666666,0.32,0.6666666666666666,4
O=C1C=C(O)c2c(C1=O)cccc2,1,0.0,1.0,1.0,2
Cc1ccc2c(c1)ccc(=O)o2,1,0.22341432027093477,0.39197029511368064,0.6153846153846154,79
C[C@@H]1CNC(=O)N1c1ncc(s1)[N+](=O)[O-],1,0.05666596314187596,0.393334036858124,0.45,7
OC1c2cc3ccccc3c3c2c2c1cccc2cc3,1,0.0,0.5833333333333334,0.5833333333333334,8
COc1cc2OC3C(c2c2c1c(=O)c1c(o2)cccc1O)CCO3,0,0.9275522995558736,0.07244770044412636,1.0,9
Nc1ccc2c(c1)oc1c2cccc1,0,0.6,0.0,0.6,2
c1ccc(cc1)Nc1ccc(cc1)Nc1ccccc1,0,0.7966101694915255,0.2033898305084746,1.0,4
O=CNc1scc(n1)c1ccc(cc1)[N+](=O)[O-],1,0.05255999720057712,0.4236304789898991,0.47619047619047616,387
CN(c1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-])C,1,0.0,0.7272727272727273,0.7272727272727273,10
NC(=N)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0,0.46428571428571425,0.0,0.4642857142857143,8
ClCCOC(=O)C=C,0,0.47493867793671085,0.0806168776188447,0.5555555555555556,28
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-],0,0.5204117663852339,0.44255119657772907,0.9629629629629629,8
Fc1cc2ccccc2c2c1cccn2,1,0.07245556436091927,0.6418301499247949,0.7142857142857143,9
CC(=O)Nc1ccc2-c3c(Cc2c1)cc(cc3)O,1,0.16512780790085205,0.5682055254324812,0.7333333333333333,4
O=C1c2ccc3c(c2-c2c1ccc1c2cccc1)cccc3,0,0.4633299284984678,0.4366700715015322,0.9,12
Nc1sc2c(n1)c(Cl)ccc2,0,0.28534836807145747,0.25311317039008085,0.5384615384615384,16
O=NN(CCCC(=O)c1cccnc1)C,1,0.11914435450610669,0.24449200913025695,0.36363636363636365,14
N#C/C=C/C#N,0,1.0,0.0,1.0,2
[O-]S(=O)(=O)[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-],0,1.0,0.0,1.0,2
ClC(=O)OCc1ccccc1,0,0.2400638562598657,0.11707900088299142,0.35714285714285715,15
COC1=C(OC)C(=O)C(=CC1=O)C,0,0.3769345764694837,0.051636852101944866,0.42857142857142855,8
NNC(=O)CNC(=O)/C=N#N,1,0.0,0.6153846153846154,0.6153846153846154,2
O=C1NCCN1c1ncc(s1)[N+](=O)[O-],1,0.05365194893117421,0.4701575748783496,0.5238095238095238,8
Cc1ccccc1NS(=O)(=O)c1cccc2c1nccc2,0,0.7894736842105263,0.0,0.7894736842105263,8
COC(=O)c1cc2OCOc2c2c1ccc1c2cccc1OC,1,0.2067008277493102,0.5240684030199205,0.7307692307692307,3
Clc1cccc(c1)C(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1cccc(c1)Cl,1,0.0,0.92,0.92,5
CC(=O)N(c1ccc(cc1)/N=N/c1ccc(cc1)N(C)C)C,1,0.2915951972555746,0.7084048027444254,1.0,7
O/N=C/c1ccncc1,0,0.23666253101736975,0.0966708023159636,0.3333333333333333,6
Oc1ccc2-c3c4c(-c2c1)ccc(c4ccc3)[N+](=O)[O-],1,0.03825671206844004,0.96174328793156,1.0,48
O=C1CCC2=C3C=CC4(C(C3CCC2=C1)CCC4O)C,0,1.0,0.0,1.0,5
C(C1OC1)CC1OC1,0,0.7407407407407407,0.25925925925925924,1.0,11
OCCCCO,0,0.4142405182608099,0.18575948173919002,0.6,29
CC(=O)OCCOCCOCCOC(=O)C,0,0.4230832008376099,0.2435834658290567,0.6666666666666666,37
O=c1ccc(c[nH]1)C(F)(F)F,0,0.4005296681646936,0.06100879337376799,0.46153846153846156,13
Clc1c2ccccc2cc2c1cccc2,1,0.33435394978567057,0.5406460502143294,0.875,5
CC(=O)ON(c1ccc(cc1)c1ccccc1)C(=O)C,1,0.13471181983422068,0.5527881801657794,0.6875,5
ClCCNCCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl,1,0.0,0.9259259259259259,0.9259259259259259,7
OC(=O)c1cccc(c1)C(F)(F)F,0,0.5833333333333334,0.0,0.5833333333333334,2
CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1,0,0.5275484752813792,0.01411819138528746,0.5416666666666666,38
COc1cc(ccc1/N=N/c1c(O)c2ccc(cc2cc1S(=O)(=O)O)N)c1ccc(c(c1)OC)/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)O,1,0.12782106497661225,0.8721789350233877,1.0,9
CCCCCCCCCCCCCC(=O)[N-][N+](CC(O)C)(C)C,0,0.3474981752182264,0.027501824781773637,0.375,37
CC[n+]1c(c2ccccc2)c2cc(N)ccc2c2c1cc(N)cc2,1,0.0,0.6875,0.6875,2
COC(=O)C=C,0,0.3673404102613177,0.13265958973868225,0.5,35
Oc1ccc(cc1)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)O,1,0.1342531392095118,0.6257468607904882,0.76,12
N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](c1ccc(cc1)Cl)C(C)C,0,1.0,0.0,1.0,2
Oc1ccc(cc1N)S(=O)(=O)O,0,0.3131944836211487,0.18680551637885123,0.5,91
Oc1ccc(cc1)c1ccc(cc1)O,1,0.22188278800546668,0.4924029262802476,0.7142857142857143,7
CCCCCCCCCCCCCC(=O)ON(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C,1,0.0,0.6521739130434782,0.6521739130434783,3
[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1C,1,0.0,0.8275862068965517,0.8275862068965517,6
CCCCCCCCCCCC(=O)O,0,1.0,0.0,1.0,11
Oc1nc(Cl)nc(n1)Cl,,,,0.2222222222222222,1
NC[C@@H]1CC[C@H](CC1)C(=O)c1ccc(cc1)CCC(=O)O.Cl,0,0.9411764705882353,0.0,0.9411764705882353,3
CC(C(=O)Nc1ccccc1)C,0,0.255041325521692,0.24495867447830796,0.5,92
Oc1ccc(cc1)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)O.[Na+].[Na+],1,0.16117304895782839,0.5695961818114024,0.7307692307692307,9
CCCCCCCOc1ccccc1NC(=O)OCCN1CCCCC1.Cl,0,0.9523809523809524,0.0,0.9523809523809523,3
Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,0,0.6703095201893775,0.27086695039885766,0.9411764705882353,26
ClCSP(=S)(OCC(C)C)OCC(C)C,0,0.8181818181818181,0.0,0.8181818181818182,2
O=C1CCCN1C,0,0.3125,0.0,0.3125,5
COc1cc(CNC(=O)C(Br)C)ccc1O,1,0.0,1.0,1.0,8
O=C1OC(=O)c2c1c(Br)c(c(c2Br)Br)Br,0,0.3,0.0,0.3,6
O=C1C(O)CC(C(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C)O,0,0.7307692307692307,0.0,0.7307692307692307,2
CN(c1ccccc1)C,1,0.19148936170212766,0.6085106382978724,0.8,8
OCCNCCn1c2-c3ccccc3C(=O)c2c2c(c1=O)cccc2,1,0.15888615126598196,0.19111384873401804,0.35,16
CCO/N=C(/C1=C(O)CC(CC1=O)C1CCCS(=O)C1)\CCC,0,0.7083333333333334,0.0,0.7083333333333334,2
CCN(S(=O)(=O)c1ccc(cc1)NC(=O)C)CC,0,0.6,0.0,0.6,2
CCO[C@H]1[C@@H](OC)[C@H](O[C@@H]2C[C@@H]3[C@@H](C2)[C@@H]2C=C4[C@H]([C@@H]2CC3)CC(=O)O[C@@H](CC)CCC[C@@H]([C@H](C4=O)C)OC2CC[C@@H]([C@H](O2)C)NC)O[C@H]([C@@H]1OC)C,0,0.8666666666666667,0.0,0.8666666666666667,3
COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0,0.2613039475865527,0.17869605241344733,0.44,9
CCN(c1ccccc1)Cc1ccccc1,1,0.1842312842558454,0.354230254205693,0.5384615384615384,69
CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,1,0.0,1.0,1.0,2
Nc1nc(C)c2c(c1)[nH]c1c2cccc1,1,0.1032079456072476,0.5438508779221641,0.6470588235294118,151
Cc1ccc(cc1N=[N+](c1cc(ccc1C)[N+](=O)[O-])[O-])[N+](=O)[O-],1,0.3583617747440273,0.6416382252559727,1.0,4
CC1OC(C)CN(C1)N=O,1,0.0,1.0,1.0,2
O=C(c1ccccc1)OCc1ccccc1[N+](=O)[O-],1,0.3636363636363636,0.3863636363636363,0.75,2
N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0,0.5833333333333334,0.0,0.5833333333333334,3
Oc1ccc(c(c1Cl)Cl)Cl,0,0.5746724012681641,0.09199426539850251,0.6666666666666666,56
OCC(CBr)(CBr)CBr,1,0.2817719680464778,0.3848946986201887,0.6666666666666666,8
CC/C=C/C=C/C=C/C=C/C=C/OC,1,0.18338557993730406,0.3620689655172414,0.5454545454545454,3
Cc1cccc(c1)C(=O)Cl,1,0.0,0.8,0.8,3
Clc1cc(N)c(c(c1)S(=O)(=O)O)O,0,0.2847977411753752,0.15964670326906924,0.4444444444444444,30
C[C@H](CN)O,0,0.39898238747553816,0.02958904109589041,0.42857142857142855,11
C/C=C\1/C[C@H](C)[C@@](O)(CO)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3,1,0.3867423876374538,0.42807242717736094,0.8148148148148148,5
CN(CCOC(c1ccccc1)c1ccccc1)C,0,0.75,0.0,0.75,12
Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O,0,1.0,0.0,1.0,2
O=c1oc2cc(ccc2cc1c1ccccc1)n1nc2c(n1)c1ccccc1cc2,1,0.08685380464409038,0.3417176239273381,0.42857142857142855,58
CC(=CCC1CCCC1=O)C,0,0.3333333333333333,0.0,0.3333333333333333,14
Oc1ncc2c3c1ccc1c3c(cc2)ccc1,1,0.1124234481233123,0.43303109733123313,0.5454545454545454,250
CC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)C)N,1,0.24249219441286043,0.2575078055871395,0.5,32
[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1[N+](=O)[O-])/sn2C(=O)c1ccccc1[N+](=O)[O-],1,0.0,0.76,0.76,5
COc1c(C/C=C(/CCC(=O)O)\C)c(O)c2c(c1C)COC2=O,,,,1.0,0
c1scc(n1)c1nc2c([nH]1)cccc2,1,0.1413772595881222,0.14433702612616348,1.0,13
Cc1cnc2c(n1)ccc1c2nc(n1C)N,1,0.11429344988299907,0.885706550117001,1.0,16
O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C.N,0,0.33367187410135857,0.07809283178099441,0.4117647058823529,12
CCC(C1NC(=O)C(=C1O)C(=O)C)C,,,,0.21428571428571427,1
ClC1=C(Cl)C(=O)OC1,1,0.0,0.4166666666666667,0.4166666666666667,10
COC(=O)C,1,0.19364458749909308,0.23492684107233547,0.42857142857142855,55
OCCC#N,0,0.3333333333333333,0.0,0.3333333333333333,6
CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0,0.5294117647058824,0.0,0.5294117647058824,2
OC(=O)CN(CC(=O)O)CC(=O)O,0,0.8,0.0,0.8,2
O=C1CCCCCCCCCCCCCCO1,0,1.0,0.0,1.0,7
CC(CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1)C,0,0.4675512332533745,0.061860531452507896,0.5294117647058824,23
CN(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],1,0.05279733245467919,0.3757740961167494,0.42857142857142855,234
OCCn1c(=O)n(CCO)c(=O)n(c1=O)CCO,,,,0.3,1
CCO[C@@H]1O[C@H](OCC)C[C@H]2[C@@]1(C)C[C@H]1[C@@H](C[C@@H]2C)OC(=O)C1=C,0,0.3103448275862069,0.0,0.3103448275862069,4
ONc1ccc(cc1)/N=N/c1ccccc1,1,0.0,1.0,1.0,2
[O-][N+](=O)c1ccnc2c1cccc2,0,0.28796400449943754,0.28346456692913385,0.5714285714285714,2
ClCCC(=O)N(c1snc2c1cccc2)CC(C)C,1,0.1507267181051498,0.5861153871580079,0.7368421052631579,4
OC(=O)c1c(Cl)ccc2c1nc(O)c(c2)C,0,0.5278656249064834,0.08324548620462777,0.6111111111111112,12
CC(=O)c1ccccc1,0,0.4687583310149575,0.19790833565170912,0.6666666666666666,56
CC1=CC(=O)c2c(C1=O)cccc2O,1,0.0,0.6923076923076923,0.6923076923076923,2
Cc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],1,0.0968323257139718,0.6304404015587555,0.7272727272727273,17
Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)O)Nc1cccc(c1)S(=O)(=O)CCOS(=O)(=O)O,1,0.09130482415179375,0.19440946156249195,0.2857142857142857,20
IC(I)I,,,,0.0,0
C1CC2OC2CCC2C1O2,0,0.8636363636363636,0.13636363636363635,1.0,7
C/C=C/c1cc(OC)c(cc1OC)OC,0,0.5617977528089887,0.43820224719101125,1.0,3
OC[C@H]1O[C@@H](O[C@@]23CC[C@@H]4[C@@](C2)(CC3=C)CC[C@H]2[C@@]4(C)CCC[C@@]2(C)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O,1,0.4288598197185598,0.5354258945671544,0.9642857142857143,6
O1C[C@@H]1Cc1ccccc1,1,0.0,1.0,1.0,11
CCCC[C@H](COC(=O)c1ccc(cc1)C(=O)OC[C@@H](CCCC)CC)CC,0,0.898566144804175,0.10143385519582511,1.0,7
Oc1ccc2c(c1)CCC1C2CCC2(C1CC(C2O)O)C,0,1.0,0.0,1.0,6
O=C(C(C)C)Nc1snc2c1cccc2,0,0.428754722360824,0.23791194430584262,0.6666666666666666,6
C[Si](O)(C)C,,,,0.14285714285714285,0
CC(=O)N(C)C,0,0.1948051948051948,0.09090909090909091,0.2857142857142857,3
O[C@H]1[C@H](O)c2ccc(c3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-],1,0.050096409211627314,0.9499035907883727,1.0,19
OC(=O)C1CSSC(C(=O)N1)(C)C,0,0.7103242429139747,0.28967575708602533,1.0,12
OC1C=Cc2c(C1O)ccc1c2ccc2c1CCC2,1,0.12312503985462439,0.6268749601453757,0.75,12
O=C(C(C)C)Nc1snc2c1ccc(c2)Cl,1,0.23076923076923078,0.4358974358974359,0.6666666666666666,3
OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)O)O)n1cnc2c1ncnc2N,0,0.5483870967741935,0.0,0.5483870967741935,3
Cc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)O,1,0.0,0.5789473684210527,0.5789473684210527,7
CCCN(CCCC(=O)O)N=O,1,0.0,0.75,0.75,3
COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,0,0.24540098933886073,0.015468575878530571,0.2608695652173913,15
c1ccc(cc1)P(c1ccccc1)c1ccccc1,,,,0.25,1
C/C(=C\C)/C#N,,,,1.0,1
O=C(N[C@H](C(=O)O)CC(=O)O)COc1ccc(cc1Cl)Cl,0,1.0,0.0,1.0,9
CCc1c2C3NC3c3c(-c2cc2c1cccc2)cccc3,1,0.0,0.6666666666666666,0.6666666666666666,13
Fc1ccc2-c3c(C(c2c1)C)cc(cc3)F,1,0.0,0.8181818181818182,0.8181818181818182,2
CCCCCCCCC1OC1CCCCCCCC(=O)OCC(CCCC)CC,0,1.0,0.0,1.0,4
O=C/C=C/C=O,1,0.19527941956449754,0.5547205804355024,0.75,21
[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,0,0.5714285714285714,0.0,0.5714285714285714,4
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@@H]4[C@@H]3[C@H](C)[C@@H]3N4C[C@H](CC3)C)C)C2)C)[C@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O,0,1.0,0.0,1.0,9
CN(C(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,1,0.0,0.6875,0.6875,13
ClC(=C1OC(=O)C(=C1Cl)Cl)Cl,1,0.0,0.5,0.5,2
COC(=O)[C@]12C[C@]2(C=O)C(=C[C@H]2[C@H]1CC(C2)(C)C)C=O,1,0.1568108595211217,0.8431891404788782,1.0,13
NNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],1,0.0,0.7272727272727273,0.7272727272727273,4
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O,1,0.14113132461625924,0.6088686753837408,0.75,10
ClC=C(C)C,,,,0.2,0
Nc1ccc2c(c1)cc1c([n+]2C)cccc1.Cl,1,0.0,0.9230769230769232,0.9230769230769231,13
CO/N=C(\c1ccccc1COc1ccccc1CO)/C(=O)O,0,0.75,0.0,0.75,2
[O-][n+]1c[nH]c2-c(c1N)ncn2,1,0.2631698814916182,0.7368301185083818,1.0,38
CCCCNCCCNCCCNC(=O)c1csc(n1)c1csc(n1)CCNC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]([C@@H]([C@H](NC(=O)[C@H]([C@H](c1nc[nH]c1)O[C@@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O)O)O)NC(=O)c1nc(nc(c1C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C)O)C,1,0.0,0.8765432098765431,0.8765432098765432,7
S=C=S,,,,0.0,0
CC/C=C/C=C/C=C/C=C/C=C/SCC(CO)O,1,0.08227415582349115,0.36217028862095324,0.4444444444444444,16
O=C1OCCN1/N=C/c1ccc(o1)[N+](=O)[O-],1,0.0,0.45454545454545453,0.45454545454545453,51
NCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2cc(N=N#N)ccc2nc2c1ccc(c2)N=N#N,1,0.11600803730325432,0.8006586293634125,0.9166666666666666,9
Oc1cccc2c1C(=O)c1c(C2=O)cccc1O,1,0.1246886753928928,0.8753113246071073,1.0,20
Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1cc(O)c(c(c1)O)O,1,0.43400553578489526,0.4993277975484382,0.9333333333333333,3
Oc1ccccc1c1ccccc1O,1,0.1848998459167951,0.815100154083205,1.0,13
NNc1nncc2c1cccn2,1,0.12601523374241574,0.37398476625758426,0.5,60
O=NSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,1,0.16543539385623826,0.5345646061437617,0.7,12
COc1nc(NC(=O)N)nc(c1)OC,0,0.7855456376701716,0.04778769566316181,0.8333333333333334,18
c1ccc2c(c1)c1Cc3ccc4c(c3Cc1cc2)cccc4,1,0.32407407407407407,0.45370370370370366,0.7777777777777778,2
COC(=O)[C@@]12O[C@@]2(C)[C@](NC1=O)(O)C(C)C,1,0.08257156553415876,0.6233107874070178,0.7058823529411765,7
CO[C@@H]1C[C@](C)(O)Cc2c1c(O)c1c(c2)C(=O)c2c(C1=O)c(O)cc1c2O[C@@H]2O[C@@]1(C)[C@@H]([C@H]([C@H]2O)N(C)C)O,1,0.010979594164810634,0.29514285481478125,0.30612244897959184,25
C=CCN1C2C1c1ccccc1-c1c2cccc1,1,0.42857142857142855,0.5714285714285714,1.0,2
CCOc1ccc(cc1)/N=[N+](/c1ccc(cc1)OCC)\[O-],1,0.2973856209150327,0.7026143790849674,1.0,5
ClCCSCc1ccccc1,0,0.22903353643433896,0.2154109080101055,0.4444444444444444,7
COc1cccc2c1cc1NC(=O)c3c1c2c1OCOc1c3,1,0.22607385079125847,0.5011988764814688,0.7272727272727273,3
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,1,0.1554560827823249,0.4097613085220229,0.5652173913043478,81
CC(=C)C1CO1,1,0.11180124223602485,0.17391304347826086,0.2857142857142857,3
COc1cc(N)c2c(c1N)C(=O)c1c(C2=O)cccc1,1,0.0,0.5882352941176471,0.5882352941176471,4
CCCCN(C[C@@H](CC)O)N=O,1,0.0,0.7142857142857143,0.7142857142857143,9
Nc1ccc(c2c1C(=O)c1c(O)ccc(c1C2=O)N)O,1,0.0,0.7692307692307693,0.7692307692307693,4
C[C@H](C(=O)N)Br,1,0.253145101512503,0.7468548984874971,1.0,20
COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC,0,1.0,0.0,1.0,2
OC=O,,,,0.0,0
CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Cl,1,0.0,0.8235294117647058,0.8235294117647058,10
FC(C1=C(C=N[N]1)C(=O)O)F,,,,0.1,0
Cc1ccc(cc1N)N=Nc1ccc(c(c1)N)C,1,0.0,1.0,1.0,4
Cc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O,1,0.0,0.7857142857142857,0.7857142857142857,12
C[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3,1,0.0,1.0,1.0,5
CCc1cccc2c1oc(c2)[C@@H](CNC(C)(C)C)O,0,0.8440352135454022,0.10040923089904233,0.9444444444444444,6
CCCCC#N,0,0.5882617697362499,0.07840489693041679,0.6666666666666666,23
C[C@H](c1cc2ccc3c4c2c(c1)ccc4ccc3)O,1,0.1077340714781817,0.47559926185515167,0.5833333333333334,399
c1ccc2c(c1)cc(c1c2cccc1)[C@@H]1CO1,1,0.0,1.0,1.0,5
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)NCCCNCCCNC(=N)CC2CCC(CC2)Cl)[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,1,0.0,1.0,1.0,7
Cc1c(C)c2ccccc2c2c1c(N)c1ccccc1n2,1,0.0,0.5714285714285714,0.5714285714285714,3
CC/C(=C(/c1ccccc1)\c1ccc(cc1)OCCN(C)C)/c1ccccc1,0,1.0,0.0,1.0,3
BrCC(=O)Nc1ccccc1,0,0.3325795669359719,0.3037840694276645,0.6363636363636364,93
NC(=O)[C@H]1CO1,1,0.12098991750687442,0.24264644612948919,0.36363636363636365,10
Fc1cnc2c(c1)cccc2,0,0.46425363078305143,0.2857463692169486,0.75,8
Clc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2,0,0.9444444444444444,0.0,0.9444444444444444,9
NC(=O)Nc1cc(ccc1O)[C@@H](CNC(C)(C)C)O.Cl,0,0.8547909538677512,0.08965349057669321,0.9444444444444444,17
O=Cc1ccccc1C,0,0.3055705726667297,0.19442942733327023,0.5,127
OC1CCN2C1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O,0,0.2441400601080559,0.1891932732252774,0.43333333333333335,12
[O-][N+](=O)CCO,0,0.24225787413803812,0.13274212586196185,0.375,15
C1CC[C@@]2(CO1)CO2,0,0.5640750115643307,0.43592498843566935,1.0,19
CCOC(=O)C(=C)C,0,0.6666666666666666,0.0,0.6666666666666666,10
CC(=O)Nc1ccc2c(c1)cccn2,1,0.3766816143497758,0.4233183856502242,0.8,4
OC1C=Cc2c(C1O)c(Br)c1c(c2)c2ccccc2cc1,1,0.16329295681307757,0.46828599055534337,0.631578947368421,8
OC(=O)C1=NN(C(=O)[C@H]1/N=N/c1ccc(cc1)S(=O)(=O)O)c1ccc(cc1)S(=O)(=O)O.[Na+].[Na+].[Na+],0,0.7548282230699812,0.19517177693001864,0.95,20
OCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCCO,1,0.10013114410568622,0.5109799670054249,0.6111111111111112,56
Oc1cccc2c1C(=O)c1c(C2)cccc1O,1,0.21271841271786177,0.28728158728213826,0.5,106
OC1C=Cc2c(C1O)c1cccnc1cc2,0,0.30229007633587784,0.29770992366412213,0.6,2
CNc1ccc2c(c1C)ncc(n2)C,1,0.13649656011764907,0.863503439882351,1.0,6
Nc1ccc(cc1Cl)NOS(=O)(=O)O,1,0.21610972389265684,0.3133020408132255,0.5294117647058824,20
[O-]/[N+](=N\c1ccc(c(c1)Cl)Cl)/c1ccc(c(c1)Cl)Cl,1,0.48148148148148157,0.5185185185185186,1.0,3
Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)O)NC1CCCCC1,1,0.09219263557959684,0.28875974537278404,0.38095238095238093,43
Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(=O)O)(F)F,0,0.5823496604536454,0.017650339546354393,0.6,29
[O-][N+](=O)c1ccccc1S(=O)(=O)O,0,0.6078076099489375,0.16142315928183165,0.7692307692307693,4
[O-][N+](=O)c1cccc(c1)c1ccc(c(c1)[N+](=O)[O-])O,1,0.12343216758205336,0.7227216785717929,0.8461538461538461,35
C=CC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)OC(=O)C(O)C,0,0.7096774193548387,0.0,0.7096774193548387,6
OCc1cnc2c(n1)c1nc(n(c1cc2)C)NS(=O)(=O)O,1,0.14216085020923488,0.607839149790765,0.75,40
C[C@H]1CN(C)[C@H]2[C@H](C1)c1cc(Br)cc3c1c(C2)cn3CC1CC1,1,0.2870515848479012,0.7129484151520987,1.0,8
CCCCCCOC(=O)c1ccccc1,0,0.8333333333333334,0.0,0.8333333333333334,17
CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C,0,1.0,0.0,1.0,2
CC(=O)Nc1ccc(cc1)/C=C/C(=O)c1ccccc1,0,0.7236842105263158,0.27631578947368424,1.0,3
CC/C=C/C=C/C=C/C=C/C=C/OC[C@H](c1ccccc1)O,1,0.1522115832396881,0.8477884167603119,1.0,18
Cc1cc2cccnc2c(c1)C(=O)O,0,0.6,0.0,0.6,2
ON1c2ccccc2C(=O)[C@@]1(C)c1ccccc1,0,0.9145894315205668,0.08541056847943305,1.0,6
Cc1ccccc1N=Nc1ccc(cc1)N(C)C,1,0.1345734642018393,0.8654265357981606,1.0,18
CCc1c2ccc3c(c2cc2c1cccc2)C1OC1C(C3O)O,1,0.08507448079398039,0.6927032969837974,0.7777777777777778,33
Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0.6,0.0,0.6,2
O1CCOCC1,0,1.0,0.0,1.0,4
CCCC(=O)O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@H]2O[C@H]1n1cnc2c1ncnc2NC(=O)CCC,0,0.7513903959739389,0.2486096040260611,1.0,8
COc1cc2c(cc1O)CCN[C@@]12CSC2c3c(OC(=O)C)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@@H]2N([C@H]([C@@H]1O)Cc1c2c(O)c(c(c1)C)OC)C)OCO4,,,,0.19230769230769232,0
CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,0,0.3076248468018805,0.08126404208700842,0.3888888888888889,52
Oc1ccc(cc1)c1ccccc1,1,0.2440539782098179,0.6130888789330392,0.8571428571428571,18
NC(=O)N,1,0.17583892617449665,0.2241610738255034,0.4,11
C=C[C@@H]1CC[C@@]2([C@H](C1)O2)C,0,0.5,0.0,0.5,5
OC(=O)c1ccccc1N,1,0.0,0.6666666666666666,0.6666666666666666,2