path: root/models/mutagenicity-mp2d/crossvalidation/5/test/predictions

O=Nc1c(nc2n1ccs2)c1ccc(cc1)Cl,,1,0.04284046222603981,0.5571595377739602,0.6,10
OC(=O)CC[C@@H](C(=O)O)N,,0,0.7777777777777778,0.0,0.7777777777777778,2
CC(C[C@H](Nc1ccc(cc1)Nc1ccccc1)C)C,,0,0.5833333333333334,0.0,0.5833333333333334,2
OC(=O)C1OC(Oc2cccc3c2cc2ccc4c5c2c3ccc5ccc4)C(C(C1O)O)O,,0,1.0,0.0,1.0,3
ClCCCc1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O,,0,0.501816891926515,0.2709103808007577,0.7727272727272727,15
CCC(C(=O)NC(=O)N)(CC)Br,,0,0.15189873417721517,0.08339538346984364,0.23529411764705882,3
OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C,,0,0.4194971975611018,0.2120817498073192,0.631578947368421,3
COC(=O)C12Oc3ccc(c(c3C(=C2C(=O)CC(C1O)C)O)O)c1ccc2c(c1O)C(=C1C(O2)(C(=O)OC)C(O)C(CC1=O)C)O,,,,,1.0,1
COc1cc(Cl)c(cc1Cl)OC,,0,0.36026357211694515,0.024351812498439415,0.38461538461538464,19
Nc1ccn(c(=O)n1)[C@@H]1CC[C@@H](O1)CO,,0,0.5789473684210527,0.0,0.5789473684210527,2
OC(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F,,0,0.4164421755500213,0.021057824449978734,0.4375,31
CNc1nc(nc(n1)O)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,,0,0.5483870967741935,0.0,0.5483870967741935,2
O=C(c1ccc(cc1)Cl)NCOC(=O)C,,1,0.2422713212993072,0.2910620120340261,0.5333333333333333,25
CCOC(=O)CNC(=O)C=[N+]=[N-],,0,0.23928154714406813,0.13571845285593187,0.375,25
Cn1c(N)nc2c1cc1ccncc1n2,,0,0.4037698412698413,0.20734126984126985,0.6111111111111112,3
O=NN(C(C(=O)O)Cc1ccccc1)CC1(O)CCC(C(C1O)O)O,,0,0.6666666666666666,0.0,0.6666666666666666,3
COc1cc([N+](=O)[O-])c(c(c1)C(C)(C)C)O,,1,0.2633883795018482,0.2699449538314852,0.5333333333333333,81
CONC(=O)Nc1ccc(cc1)Br,,0,0.5384615384615384,0.0,0.5384615384615384,2
O=CN(c1ccccc1)O,,1,0.3456133687808583,0.4321644089969195,0.7777777777777778,4
CC(=O)Nc1cccc(c1)N,,1,0.3035334151685131,0.38877427713917917,0.6923076923076923,7
COC(=O)C1=C(C)C(OC1=O)C(C)C,,0,0.20107361963190185,0.17392638036809815,0.375,5
ON(c1ccccc1)C(=O)C,,1,0.22224861646728702,0.577751383532713,0.8,14
Clc1ccc(cn1)Cl,,0,0.26505008974668537,0.11956529486869925,0.38461538461538464,10
CCC(CC(CC(Cl)C)Cl)Cl,,1,0.11764705882352941,0.1323529411764706,0.25,2
Cn1cc2c(n1)c(ccc2)[N+](=O)[O-],,1,0.0,0.625,0.625,2
CN(c1ccc(cc1)N=Nc1ccccc1)OC(=O)C,,1,0.06542278815742296,0.5456883229536883,0.6111111111111112,32
NC1=C[C@H]2[C@@H](C(=N1)C)Nc1c2cccc1,,0,0.2222222222222222,0.0,0.2222222222222222,2
c1cc(/C=C/c2ccccc2)cc(c1)/C=C/c1ccccc1,,1,0.3637805778664293,0.43621942213357084,0.8,79
COc1cc(ccc1O)c1nc(c([nH]1)c1ccccc1)c1ccccc1,,1,0.0,0.8571428571428571,0.8571428571428571,4
CCN(CCCC(=O)O)N=O,,1,0.0,0.6666666666666666,0.6666666666666666,2
OS(=O)(=O)c1ccccc1,,0,0.6,0.0,0.6,2
OC1C=Cc2c(C1O)c1sc3c(c1cc2)cccc3,,1,0.07505935565410268,0.5249406443458974,0.6,71
O[C@@H](C1/C(=C/c2ccc(cc2)Cl)/[C@@H](CC1(C)C)O)Cn1cncn1,,0,0.48148148148148145,0.0,0.48148148148148145,25
c1cc2C=Cc3c2c(c1)cc1c3c2ccccc2cc1,,1,0.0,0.8333333333333334,0.8333333333333334,12
Oc1ccc2-c3c4c(-c2c1)ccc1c4c2c(c3)cccc2cc1,,1,0.10967402733964249,0.8903259726603575,1.0,32
CC[C@@H]1NC(=O)c2c(N1)cc(c(c2)S(=O)(=O)N)Cl,,0,0.3333333333333333,0.0,0.3333333333333333,3
OC(=O)C(Br)(Br)Br,,,,,0.16666666666666666,0
COc1cc(CCC(=O)C)ccc1O,,0,0.6,0.0,0.6,2
[O-][N+](=O)C1CCCC1,,0,0.3787251102498998,0.12127488975010023,0.5,14
OCCN=N#N,,1,0.0,0.3333333333333333,0.3333333333333333,13
COc1cc(OC)c2c(c1)c1c3OCOc3cc(c1c(c2)[N+](=O)[O-])C(=O)O,,1,0.23244638110381494,0.6475536188961851,0.88,5
O=NN1CCN(CC1)C,,1,0.010530907846315374,0.4894690921536846,0.5,44
[O-][N+](=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-],,0,0.510569105691057,0.15609756097560976,0.6666666666666666,4
COC(=O)/C(=C/c1ccc(o1)Br)/C#N,,0,0.341435264013905,0.24680003010374213,0.5882352941176471,9
CC(=O)OC(C(=O)c1ccccc1)c1ccccc1,,1,0.2309906965216086,0.26900930347839136,0.5,51
CCCCCCCCCCCCCC(=O)ON(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C,,1,0.0,0.6521739130434783,0.6521739130434783,2
O=C1Cc2cc3ccc(cc3cc2C(C1O)O)[N+](=O)[O-],,1,0.04531389863543568,0.45468610136456433,0.5,319
Cc1ccc2c(c1)C1C(=N2)N(C)c2c(C1C)cccc2,,1,0.0,1.0,1.0,4
Oc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)CCO3,,0,1.0,0.0,1.0,7
Fc1cc2cccnc2c2c1cccn2,,0,0.3047306874557052,0.29526931254429484,0.6,4
O=C1N(C)CCCN1C,,,,,0.21428571428571427,1
COc1ccn(c(=O)n1)CC(CN=N#N)O,,1,0.0,0.65,0.65,3
ClC(=C(SSc1ccccc1[N+](=O)[O-])Cl)Cl,,1,0.08830702254307975,0.30058186634580913,0.3888888888888889,256
OC1C=Cc2c(C1O)ccc1c2nc2ccc(cc2c1C)C,,1,0.0,0.85,0.85,3
COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,,0,0.5292539351002551,0.15824606489974483,0.6875,6
COC(=O)c1ccco1,,0,0.2647498518766884,0.1352501481233116,0.4,16
C=C1C2CCC3C(C1O)(C2)CCC1C3(C)CCCC1(C)C(=O)O,,0,0.43928315412186386,0.2007168458781362,0.64,3
C1N2CN3CN1CN(C2)C3,,,,,1.0,1
CC(=O)OCC12CCC(=CC1OC1C3(C2(C)C(OC(=O)C)C1O)CO3)C,,0,1.0,0.0,1.0,6
Clc1ccc(c(c1)Cl)C1(C=CCO1)Cn1cncn1,,0,0.4652330799831168,0.013027789582100591,0.4782608695652174,34
OCC1OC(C(C1O)O)(CO)OC1OC(CO)C(C(C1O)O)O,,0,0.31720785788747535,0.18279214211252462,0.5,34
NC1CCCCC1,,0,0.8,0.0,0.8,3
N#CCc1ccc(cc1)Cl,,0,0.415240510229016,0.1403150453265396,0.5555555555555556,83
ClCCN(CCCl)CCC[C@H](Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C,,1,0.0,1.0,1.0,3
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)[n+](c2c1cccc2)[O-],,1,0.060935085007727985,0.9390649149922721,1.0,30
NCN,,,,,0.0,0
CCCC[C@H](COC(=O)C(=C(c1ccccc1)c1ccccc1)C#N)CC,,0,0.40317499386466266,0.017877637714284685,0.42105263157894735,43
OP(Oc1ccc(cc1)C(c1ccc(cc1)OP(O)O)(C)C)O,,0,0.37163523620940686,0.08291021833604766,0.45454545454545453,11
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,1,0,0.7692307692307693,0.0,0.7692307692307693,6
[O-]P(=O)=O.[Na+].[Na+],,,,,0.16666666666666666,0
[O-][N+](=O)c1ccc2c(c1)oc1c2cccc1,,1,0.0,0.8461538461538461,0.8461538461538461,9
CC(=O)/C=C/c1ccco1,,0,0.28755407890087403,0.17398438263758756,0.46153846153846156,12
Fc1ccc(cc1)n1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F,,1,0.0,0.6896551724137931,0.6896551724137931,2
C=C=O,,,,,0.0,0
COc1c(OC)ccc2c1c(=O)n(C)c1c2ccc2c1cc1OCOc1c2,,1,0.09392905007679198,0.2632138070660652,0.35714285714285715,53
ClCCN(c1ccc(cc1)CCCC(=O)O)CCCl,,1,0.0,0.625,0.625,3
CON=C(c1ccccc1COc1cc(C)ccc1C)C(=O)NC,,0,0.5909090909090909,0.0,0.5909090909090909,3
Oc1ccc2c(c1N)cccc2,,0,0.5631016042780749,0.33689839572192515,0.9,2
OC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,,0,0.72,0.0,0.72,6
COCN(c1c(CC)cccc1CC)C(=O)CCl,,0,0.43312041186004396,0.21393841166936792,0.6470588235294118,3
C#CC(c1ccccc1)(c1ccccc1)OC(=O)NC1CCCCC1,,1,0.0,0.8125,0.8125,2
Cc1nccc2c1[nH]c1c2cccc1.Cl,,1,0.0,0.9166666666666666,0.9166666666666666,3
ON1c2ccccc2C(=O)C1(C)c1ccccc1,,0,0.9145894315205668,0.08541056847943305,1.0,6
CC(=O)Oc1ccc2c(c1)C1(C)OOC1(O2)C,,1,0.0,0.8333333333333334,0.8333333333333334,2
O=C1C=Cc2c(C1=O)c1ccc3c(c1cc2)cccc3,,1,0.2868614118278608,0.46313858817213915,0.75,6
CC12OC1C1CCCCC1c1c2cccc1,,0,0.47058823529411764,0.0,0.47058823529411764,5
Cc1c(N)cccc1Cl,,1,0.18968416550327824,0.31031583449672173,0.5,172
O=c1[nH]cc(cc1N)c1ccncc1,,1,0.16468044486249436,0.3353195551375056,0.5,24
CCCCOC(=O)COc1ccc(cc1Cl)Cl,,0,0.75,0.0,0.75,5
CCCCCCCCCCCCCCCC(=O)OCC1(O)CC23CC1CCC3C1(C(CC2)c2ccoc2C=C1)C,,0,0.2739907941107165,0.01633178653444482,0.2903225806451613,18
C[C@@H]1N(C(=O)NC2CCCCC2)C(=O)S[C@H]1c1ccc(cc1)Cl,,0,0.8181818181818182,0.0,0.8181818181818182,7
OC(=O)C[C@@H](C(=O)O)Cl,,0,0.3524072081764389,0.022592791823561054,0.375,14
c1ccc2-c3c4c(-c2c1)c1ccccc1cc4ccc3,,1,0.06865434140826197,0.931345658591738,1.0,71
CCCCOc1ccc2c(n1)c(NCCCNCCCl)c1c(n2)cc(cc1)Cl,,1,0.0,0.9333333333333333,0.9333333333333333,6
O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1Cl,,1,0.0,0.75,0.75,20
Clc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,0.75,0.75,8
Cl/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/SSc1ccccc1[N+](=O)[O-],,1,0.08665761362731053,0.24667571970602278,0.3333333333333333,150
CN(CCNC(=O)c1ccc2c(n1)c1ncccc1cc2)C,,1,0.130124014061508,0.2865426526051587,0.4166666666666667,72
COc1ccccc1[N+](=O)[O-],,1,0.10132555673382822,0.6486744432661719,0.75,7
Cc1ccc(cc1)Cc1ccccc1,,1,0.2638865077908938,0.4027801588757729,0.6666666666666666,294
OCc1cc(ccc1O)C(=O)CN(C(C)(C)C)Cc1ccccc1,,0,0.5158759487450368,0.4341240512549632,0.95,27
O=CC(=C(Cl)Cl)Cl,,1,0.07897238403977869,0.34959904453164986,0.42857142857142855,7
NC(C(=O)O)CS/C=C/Cl,,0,0.5393398520395873,0.4606601479604127,1.0,30
CC(=O)Nc1ccc(cc1)c1ccc(cc1)NC(=O)C,,1,0.3071830519695465,0.5817058369193424,0.8888888888888888,8
ClCc1cc2cccc3c2c2c1cc1ccccc1c2cc3,,1,0.06793938812522557,0.9320606118747745,1.0,29
O=C1CC[C@]2(C(=C1)[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@@H]1C[C@@H]1[C@]12CCC(=O)O1)C)C,,0,0.972927607401606,0.027072392598394054,1.0,27
OCC1OC(SC(=S)N(CC)CC)C(C(C1O)O)O,,0,0.15979303301578182,0.11798474476199595,0.2777777777777778,10
CC(Cc1ccccc1)N,,0,0.2933806885286445,0.20661931147135548,0.5,43
OC1C=Cc2c(C1O)ccc1c2c(C)cc2c1CCC2,,1,0.0,0.75,0.75,3
CC[C@H](OS(=O)(=O)C)C,,1,0.0,1.0,1.0,2
ICC[C@@H]1OC[C@H](O1)CO,,1,0.13413626111092247,0.29443516746050613,0.42857142857142855,11
CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O.[Na+].O,,1,0.0,0.9473684210526314,0.9473684210526315,3
CCCCCOc1cccc(c1)NC(=O)O[C@@H]1CCCC[C@H]1N1CCCC1,,0,0.7779148666104296,0.22208513338957045,1.0,16
COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O,,1,0.0,0.5217391304347826,0.5217391304347826,2
CC(CC(=O)OC1CC2(COC(=O)C)C(C=C1C)OC1C3(C2(C)C(OC(=O)C)C1O)CO3)C,,0,0.6666666666666666,0.0,0.6666666666666666,2
CC(=O)Nc1cccc(c1)O,,1,0.387724071702945,0.43045774647887336,0.8181818181818182,7
OC1C=Cc2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2,,1,0.07310825789828569,0.8018917421017142,0.875,36
ClCCN(c1ccc2c(c1)cc(o2)[N+](=O)[O-])CCCl,,1,0.0,0.8235294117647058,0.8235294117647058,3
OCc1cnc2c(n1)c1nc(n(c1cc2)C)NS(=O)(=O)O,,1,0.12853115936971693,0.6214688406302831,0.75,44
CC1(OC1)c1ccc(cc1)Br,,1,0.0,0.6,0.6,2
Clc1cc2N=CNS(=O)(=O)c2cc1S(=O)(=O)N,,0,0.42857142857142855,0.0,0.42857142857142855,3
Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,,0,0.5078062576417223,0.1588604090249444,0.6666666666666666,12
[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,,1,0.0,0.7272727272727273,0.7272727272727273,4
OCCOCCO,,0,0.6666666666666666,0.3333333333333333,1.0,4
[O-][N+](=O)CCC(=O)O,,0,0.275092936802974,0.05824039653035935,0.3333333333333333,12
N#[N+]c1cccc2c1C(=O)c1c(C2=O)cccc1.Cl,,1,0.24359754257834468,0.6654933665125644,0.9090909090909091,72
Cc1ccc2c(c1)c(N)sn2,,1,0.2030799437549128,0.2635867229117539,0.4666666666666667,64
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
ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2cccc1)CC.Cl.Cl,,1,0.0,0.9523809523809523,0.9523809523809523,11
CCC/C=C(\C=O)/CC,,0,0.6521251627248453,0.34787483727515467,1.0,7
CCOCCOC(=O)/C=C\c1ccc(cc1)OC,,0,0.7628208065893654,0.23717919341063468,1.0,43
OCc1c2ccc(cc2nc2c1ccc1c2cccc1)C,,1,0.11082583443427974,0.7127035773304261,0.8235294117647058,9
[O-][N+](=O)c1c(C)c([N+](=O)[O-])c(c(c1C(C)(C)C)[N+](=O)[O-])C,,0,0.7272727272727273,0.0,0.7272727272727273,2
O[C@@H](COc1cccc2c1cccc2)CNC(C)C,,0,0.631578947368421,0.0,0.631578947368421,5
O=CC1=C[C@]2(O)CC(C[C@@H]2[C@H](C=C1C=O)C)(C)C,,1,0.3461538461538462,0.6538461538461539,1.0,2
CO[C@H]1C[C@H](OC[C@]2(C)C=CC=C3CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](CC=C2C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,,,,,0.6724137931034483,1
O[C@@H]1COC(=C(C1=O)O)C,,1,0.0,1.0,1.0,2
CC(=O)c1ccncc1,,0,0.2615469075690736,0.18289753687537078,0.4444444444444444,19
CNC(=O)/C=C(/OP(=O)(OC)OC)\C,,1,0.12903225806451613,0.23938879456706283,0.3684210526315789,3
Clc1ccc2c(c1)Oc1c(O2)cc(cc1)Cl,,0,0.3481892824461912,0.1518107175538088,0.5,145
[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2cccc3)c(cc1)[N+](=O)[O-],,1,0.03695245609522567,0.9630475439047744,1.0,90
CN(c1ccc(nn1)NN)C[C@H](O)C,,,,,0.5294117647058824,1
O=C(c1ccc2c(c1)OCO2)[C@@H]1CO1,,0,0.3394418042563546,0.0605581957436454,0.4,22
OC(=O)C(CSC(=C(Cl)Cl)Cl)N,,1,0.0,1.0,1.0,3
Clc1ccc(cc1)C(=O)Cl,,1,0.0,0.8,0.8,5
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,,0,0.2857142857142857,0.0,0.2857142857142857,4
Cc1ccc(c(c1)O)C(C)C,,0,0.30521567856005594,0.15632278297840566,0.46153846153846156,78
Nc1ccn(c(=O)n1)C1C=C(C(C1O)O)CO,,0,0.853990914990266,0.14600908500973392,1.0,5
c1ccc2c(c1)c1ccc3c(c1cc2)cccc3,,1,0.21395705521472394,0.786042944785276,1.0,29
CN(P(=O)(N(C)C)N(C)C)C,,,,,0.42857142857142855,1
NC(=O)Nc1nc2c([nH]1)cccc2,,0,0.18419271704278137,0.1729501401000758,0.35714285714285715,26
COc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,,0,0.5833333333333334,0.0,0.5833333333333334,3
C=CC(=O)NCCCN(C)C,,0,0.30651540463887483,0.1220560239325537,0.42857142857142855,7
Fc1cnc2c(c1)c(N)ccc2,,0,0.3853820598006645,0.18604651162790697,0.5714285714285714,3
OC1C(O)c2ccc3c4c2c2=C1c1ccccc1-c2cc4ccc3,,1,0.050978996057840835,0.3581119130330683,0.4090909090909091,240
COC(=O)c1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,,1,0.0,0.7727272727272727,0.7727272727272727,5
CC(=C)c1ccccc1,,0,0.21558766528469445,0.11774566804863887,0.3333333333333333,13
CCCN=NC(OO)(C)C,,1,0.0,0.7272727272727273,0.7272727272727273,3
SCC(C(=O)O)NC(=O)C(SC)(C)C,,0,1.0,0.0,1.0,4
O=C(C(=C)C)OCC(COC(=O)C(=C)C)(C)C,,0,0.6482010842779694,0.15179891572203058,0.8,5
Oc1ccc2c(c1)nc([nH]2)N,,0,0.6153846153846154,0.0,0.6153846153846154,2
CCC1=C(CC2NCCc3c2cc(OC)c(c3)OC)CC2N(C1)CCc1c2cc(c(c1)OC)OC,,0,0.2642410747538405,0.09575892524615946,0.36,9
OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],,1,0.0,0.6,0.6,5
SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,,1,0.15328195917789555,0.8467180408221046,1.0,12
OC(=O)C(CC(=O)c1ccccc1N)N,,0,0.6470588235294118,0.0,0.6470588235294118,2
CCC(C)C,,0,0.3946413312089592,0.005358668791040691,0.4,66
COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc2c1OCO2)C,,1,0.2973939319745149,0.4718368372562543,0.7692307692307693,36
CC(=O)Nc1cc2Cc3c(-c2cc1Cl)cccc3,,1,0.1114555157540756,0.5356033077753362,0.6470588235294118,6
COC(=O)N,,1,0.0,0.3333333333333333,0.3333333333333333,4
[O-][N+](=O)c1ccc2c(c1)cccn2,,1,0.1387121256348882,0.707441720518958,0.8461538461538461,6
C=CS(=O)(=O)C,,,,,0.0,0
Fc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],,1,0.0,0.8888888888888887,0.8888888888888888,19
Nc1ccc2c(c1)nccc2,,1,0.2333776595744681,0.5166223404255319,0.75,4
c1ccc2-c3c([C@@H]4[C@H](c2c1)N4)c1ccccc1c1c3cccc1,,1,0.0,0.8181818181818182,0.8181818181818182,12
Clc1nncc2c1cncc2,,1,0.281210593548662,0.3021227397846713,0.5833333333333334,24
NC(=N)c1ccc(cc1)OCCCCCOc1ccc(cc1)C(=N)N,,0,0.40086205872709124,0.22413794127290868,0.625,13
Cc1cccc(c1)Br,,0,0.3936324001894674,0.35636759981053256,0.75,177
O=CC1=C2C=C(C)OC=C2[C@H]([C@@](C1=O)(C)O)O,,,,,0.17857142857142858,0
CC(Cc1ccc(cc1)[C@@H](C(=O)O)C)C,,0,1.0,0.0,1.0,13
C=CC(c1cc2cc3CC(Oc3cc2oc1=O)C(OC(=O)C)(C)C)(C)C,,0,0.5813953488372093,0.41860465116279066,1.0,2
CCN1CCN(C(=O)C1=O)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)c1ccccc1.[Na+],,0,0.9666666666666667,0.0,0.9666666666666667,2
O=C1c2cc(ccc2C(=O)c2c1cccc2[N+](=O)[O-])S(=O)(=O)O,,1,0.22587121755342032,0.5636024666571061,0.7894736842105263,3
N[C@H](C(=O)NCC(=O)O)CS,,1,0.28744727719200835,0.7125527228079918,1.0,19
Oc1cccc2c1ccc1c2cc2c(n1)ccc1c2cccc1,,1,0.22631974853994893,0.5593945371743368,0.7857142857142857,20
O=C(NC(C(=O)NCC(=O)O)CSC(=O)NC(C)(C)C)CCC(C(=O)O)N,,1,0.08320289524576716,0.6367971047542329,0.72,10
Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1[N+](=O)[O-])N,,1,0.0,0.6923076923076923,0.6923076923076923,9
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)ccc1,,1,0.036230047341790965,0.872860861749118,0.9090909090909091,104
Cl[C@@H]1CN(C[C@H]1Cl)N=O,,1,0.0,0.5,0.5,47
c1scc(n1)c1nc2c([nH]1)cccc2,1,1,0.1276384809452291,0.1580758047690566,0.2857142857142857,12
O=C=NC1CCCCC1,,0,0.37500000000000006,0.0,0.375,3
CN(CCNC(=O)c1cccc2c1nc1ccccc1c2)C,,1,0.14980028163362666,0.7913761889546086,0.9411764705882353,11
Cn1c(=O)n(C)c2c(c1=O)nc[nH]2,,0,0.33103572663189695,0.268964273368103,0.6,5
CCCCCCCCCCCCCCCCN,,0,0.7142857142857143,0.28571428571428575,1.0,3
CCOC(=O)N(C)C,,1,0.0,0.3333333333333333,0.3333333333333333,7
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,,1,0.03758094275368937,0.9624190572463107,1.0,89
CCC[C@H](C[C@H]([C@H](OC(=O)C[C@H](C(=O)O)CC(=O)O)C[C@@H](CCCCCC[C@@H](C[C@@H]([C@H](N)C)O)O)C)OC(=O)C[C@H](C(=O)O)CC(=O)O)C,,0,1.0,0.0,1.0,4
CC(C(C)(C)C)OP(=O)(Cl)C,,0,1.0,0.0,1.0,2
COc1ccc(cc1)O,,0,0.3578944719298414,0.3087721947368253,0.6666666666666666,210
CCCCCCCCON(C(=O)c1ccccc1)OC(=O)C,,1,0.0,0.9374999999999999,0.9375,12
COC(=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,,1,0.0,0.7727272727272727,0.7727272727272727,6
COc1ccc(cc1)CON(C(=O)c1ccccc1)OC(=O)C,,1,0.0,0.7777777777777778,0.7777777777777778,9
Oc1ccccc1c1ccccc1,0,1,0.22962230449665133,0.7703776955033487,1.0,23
Brc1c(Br)c(Br)c(c(c1Br)Br)Br,,0,0.4,0.0,0.4,8
CCCCN(CC(=O)CC)N=O,,1,0.025144900654803175,0.6177122422023398,0.6428571428571429,40
CNC(=O)c1ccccc1,,1,0.18355975579507702,0.2608846886493675,0.4444444444444444,51
CCCCCCCC1CCC(=O)O1,,0,0.9396405679961487,0.060359432003851354,1.0,107
O/N=c/1\[nH]c2c(n1C)cc(cn2)c1ccccc1,,1,0.0,0.631578947368421,0.631578947368421,2
[Mg+2].[Mg+2].[Mg+2].[P-3].[P-3],,0,0.3846153846153846,0.11538461538461539,0.5,3
ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)CCCCCCc1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl,,0,0.6896551724137931,0.0,0.6896551724137931,3
CC(=O)Oc1c(OC(=O)C)c2c(ccc3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-],,1,0.0,0.6,0.6,3
OCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,,1,0.07948901465389294,0.7386928035279251,0.8181818181818182,19
CC(=O)Nc1cccc2c1cccn2,,1,0.24394618834080722,0.5560538116591929,0.8,4
Cc1ccccc1c1ccccc1,,1,0.22456002933137792,0.7754399706686221,1.0,39
CCO,,0,0.2857142857142857,0.0,0.2857142857142857,3
CCNCC#CC(OC(=O)C(c1ccccc1)(C1CCCCC1)O)(C)C,,0,0.95,0.0,0.95,3
Clc1nncc2c1nccc2,,1,0.19814520047394174,0.34031633798759675,0.5384615384615384,64
[O-][N+](=O)c1ccc(o1)/C=N/N1CCCNC1=O,,1,0.0,0.7368421052631579,0.7368421052631579,2
ClC(C(Cl)(Cl)Cl)Cl,,,,,0.2,0
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(N)nc(n1)O,,0,0.5666666666666667,0.0,0.5666666666666667,3
NC(=O)C=C,,0,0.2314942330865898,0.14350576691341022,0.375,6
CCOc1cccc(c1)[N+](=O)[O-],,1,0.0,0.8333333333333334,0.8333333333333334,5
O=C(N/C(=N/OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,,0,0.68,0.0,0.68,5
Oc1c2ccccc2nc2c1cco2,,1,0.20793950850661624,0.47956049149338364,0.6875,3
Fc1cnc2c(c1)ccc1c2cccc1,,1,0.35790644834820146,0.4113243208825678,0.7692307692307693,7
O=C1c2cccc3c2c2c4c1cccc4ccc2cc3,,1,0.33278729213204267,0.4672127078679574,0.8,9
OC/C=C(\CCC=C(C)C)/C,,0,1.0,0.0,1.0,3
Oc1cnnc(n1)O,,0,0.4166666666666667,0.0,0.4166666666666667,3
c1ccc2-c3c4c(-c2c1)cccc4ccc3,,1,0.1415477803458994,0.8584522196541005,1.0,51
C[n+]1cccc(c1)C(=O)O,,0,0.4444444444444444,0.0,0.4444444444444444,22
COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,,0,0.4559948979591837,0.23150510204081634,0.6875,3
Cc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-],,1,0.23832556068234395,0.5798562574994743,0.8181818181818182,12
CC1(OC1)c1ccc(cc1)Cl,,1,0.0,0.6,0.6,2
CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F,,1,0.0,0.7826086956521738,0.782608695652174,4
c1ccc(cc1)c1ccccc1OC[C@H]1CO1,,1,0.0,1.0,1.0,7
CN1CCc2c3C1Cc1ccccc1-c3c1c(c2)OCO1,,1,0.07831362595183558,0.9216863740481644,1.0,11
C=C1CC23CC1CCC3C1(C(CC2)C(C)(CCC1)C(=O)O)C,,0,0.4585798816568047,0.16642011834319526,0.625,4
CCCC[C@H](COS(=O)(=O)O)CC,,0,0.5833333333333334,0.0,0.5833333333333334,2
[O-][N+](=O)c1ccc2c(c1)c(cc1c2cccc1[N+](=O)[O-])[N+](=O)[O-],,1,0.0319897069984787,0.8846769596681879,0.9166666666666666,77
CC1OC(C)CN(C1)C1CCCCCCCCCCC1.CC(=O)O,,0,0.20692711025773572,0.06580016246953696,0.2727272727272727,4
[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c(cc2)ccc1,,1,0.031303172098614634,0.9686968279013854,1.0,81
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
OC(=O)CC[C@@H](C(=O)O)N.[K+],,0,0.8888888888888887,0.0,0.8888888888888888,2
Brc1cc(Br)c(c(c1)c1cc(Br)cc(c1O)Br)OP(=O)(O)O,,0,0.35714285714285715,0.0,0.35714285714285715,4
Clc1cc2Oc3cc([N+](=O)[O-])c(cc3Oc2cc1Cl)Cl,,1,0.22654905335628228,0.41630808950086057,0.6428571428571429,3
CCCCC(COC(=O)c1ccc(cc1)N(N=O)C)CC,,0,0.6470588235294118,0.0,0.6470588235294118,6
OC(=O)C(CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl)N,,1,0.0,1.0,1.0,2
Nc1ccc(cc1)c1ccc(c(c1)[N+](=O)[O-])N,,1,0.0551737757398223,0.8539171333510869,0.9090909090909091,16
BrC[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3,,1,0.0,1.0,1.0,3
ClC[C@@H](CBr)Br,,1,0.07782946442557778,0.3666149800188666,0.4444444444444444,19
OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C,,0,0.78125,0.0,0.78125,2
C=CC(=C)CCC=C(C)C,,0,0.36363636363636365,0.0,0.36363636363636365,9
Cc1cc(cc(c1)C(=O)O)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)C(O)CCO2,,0,0.5555555555555556,0.0,0.5555555555555556,12
OC(=O)c1ccc(c2c1snn2)O,,0,0.4539403183750833,0.07939301495824999,0.5333333333333333,18
CCCCCCCCCCCC=C,,0,1.0,0.0,1.0,6
O=C(c1ccccc1)OOC(=O)c1ccccc1,,0,0.37726933854265027,0.12273066145734973,0.5,54
O=C(C(Cc1c[nH]cn1)NC(=O)C(CS(=O)(=O)C(C)(C)C)Cc1ccccc1)NC(C(C(C1CC1)O)O)CC1CCCCC1,,0,1.0,0.0,1.0,4
NC(C(=O)O)CSc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,,0,0.17735757756418813,0.15597575576914519,0.3333333333333333,26
CC(c1cc(N)c(cc1N)[N+](=O)[O-])C,,0,0.37593984962406013,0.33834586466165417,0.7142857142857143,2
[O-][N+](=O)c1cc(O)c(cc1Cl)N,,1,0.1684221672415015,0.4030064041870699,0.5714285714285714,137
Oc1cc2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+],,0,0.7338501466120035,0.18922677646491967,0.9230769230769231,4
Clc1ccc(c(c1)N)O,,0,0.32630713202670086,0.17369286797329914,0.5,122
ClC1=C(Cl)C(=O)C(=C(C1=O)Cl)Cl,,0,0.375,0.0,0.375,2
COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O,,1,0.0,0.9722222222222222,0.9722222222222222,9
CC(c1ccc(c(c1)O)C)C,,0,0.35807364336363745,0.10346481817482416,0.46153846153846156,45
CCOP(=O)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,,0,0.432455091750845,0.04754490824915497,0.48,9
FC(OC(C(F)(F)F)Cl)F,,,,,0.15384615384615385,0
Cc1ccc(cc1)[N+]#N,,1,0.3338975118139853,0.36610248818601454,0.7,103
CCCCN,,0,0.5000000000000001,0.33333333333333337,0.8333333333333334,2
NC(C(=O)O)CSC(C(Br)Cl)(F)F,,0,0.3052198638265269,0.19478013617347315,0.5,21
O=C1CCc2c1ccc1c2ccc2c1cccc2,,1,0.21194020925162146,0.4755597907483784,0.6875,9
N#Cc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],,1,0.10317157050057317,0.753971286642284,0.8571428571428571,10
OCc1cc2cccc3c2c2c1c1ccccc1cc2cc3,,1,0.20984730083761186,0.6234860324957215,0.8333333333333334,24
Cl/C=C/c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,,0,0.4084712608176935,0.03597318362675097,0.4444444444444444,9
OCc1ccc(o1)c1[nH]ccc2-c1nc1c2cccc1,,1,0.07015460159030634,0.27984539840969364,0.35,143
O=c1c2cc3ccccc3c3c2c2c1cccc2cc3,,1,0.06289103384114432,0.7371089661588557,0.8,24
Cc1ccc2c3c1ccc1c3c(C2)ccc1,,1,0.17212489916644258,0.5278751008335574,0.7,29
[O-][N+](=O)c1cc2c3ccccc3sc2c2c1cccc2,,1,0.0,0.6666666666666666,0.6666666666666666,4
CC(COC(=O)C(=C)C#N)C,,0,0.39397102985338284,0.18936230347995056,0.5833333333333334,6
Nc1ccc2c(c1)scn2,,1,0.0,0.5833333333333334,0.5833333333333334,2
Oc1cccc2c1C(=O)c1cccc(c1C2=O)O,,1,0.12196403159124068,0.8780359684087594,1.0,20
CCCCCCCCOC(=O)C(=C)C,,0,1.0,0.0,1.0,9
COc1cc2c(cc1OC)nc1c(c2O)cccc1,,1,0.1489926794150567,0.4663919359695587,0.6153846153846154,189
O=C(Nc1ccc(cc1)Cl)OCC12OOC2(C)c2c(O1)cccc2,,1,0.21012518947236955,0.2698748105276304,0.48,25
Clc1cc(C)c2c(c1)c(=O)n(c(n2)c1cc(nn1c1ncccc1Cl)Br)C,,0,0.5588235294117647,0.0,0.5588235294117647,8
OC(=O)C(c1ccc2c(c1)[nH]c1c2cc(cc1)Cl)C,,1,0.4010654421229194,0.5989345578770806,1.0,63
CCOC(=O)N(CCCC(=O)c1cccnc1)N=O,,1,0.1141054384407429,0.266846942511638,0.38095238095238093,10
OC(=O)Cc1c[nH]c2c1cccc2,,0,0.6,0.0,0.6,2
CC(=O)Nc1ccc(c(c1)N=[N+](c1cc(ccc1C)NC(=O)C)[O-])C,,1,0.2508419295860976,0.2754738598875867,0.5263157894736842,71
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)C[C@@H]2CC[C@H](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,,1,0.10683326404133248,0.8931667359586676,1.0,9
OC(=O)COc1nc(Cl)c(cc1Cl)Cl,,0,0.3596458092317008,0.03165853859438618,0.391304347826087,11
C1C[C@@H]2O[C@H]2CC[C@@H]2[C@H]1O2,,0,0.625,0.125,0.75,6
Cc1c2ccc3c(c2nc2c1cccc2)cccc3,,1,0.09465040720254168,0.6196353070831726,0.7142857142857143,13
COc1ccc(c2c1oc1c3c(O[C@H]4[C@H]3C=CO4)cc(c1c2=O)OC)O,,1,0.2078575861566635,0.6254757471766699,0.8333333333333334,11
ClCCNCCCNc1c2ccccc2nc2c1cccc2OC,,1,0.0,0.75,0.75,9
O=C(C(=O)c1ccccc1)c1ccccc1,,0,0.3145682895973078,0.18543171040269213,0.5,55
O=NN1C[C@H](C)N([C@@H](C1)C)N=O,,1,0.0,0.6666666666666666,0.6666666666666666,2
N#[N+]c1ccc(cc1)[N+](=O)[O-],,1,0.09274461144093572,0.46281094411461976,0.5555555555555556,514
COc1ccc2c(c1)[nH]c1c2CC[N@@]2[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,,0,1.0,0.0,1.0,3
C[Si](O[Si](C)(C)C)(C)C,,0,0.3333333333333333,0.0,0.3333333333333333,2
NCC(C)C,,0,0.27672955974842767,0.05660377358490566,0.3333333333333333,6
Fc1cccc2c1cccn2,,1,0.06708330944326586,0.6829166905567341,0.75,10
Oc1n(/N=C/c2ccc(cc2)c2ccccc2)nnc2-c1nc1c2cccc1,,1,0.0,0.9444444444444444,0.9444444444444444,9
CC(=CCC1=C(O)C(=O)c2c(C1=O)cccc2)C,,1,0.08727569383045533,0.28772430616954464,0.375,22
Oc1ccc2c(c1)nccc2,,0,0.5342465753424658,0.21575342465753425,0.75,3
COc1c2c(O[C@H]3[C@H]2C=CO3)cc2c1c(=O)c1c(o2)ccc(c1OC)Cl,,0,0.5384615384615384,0.0,0.5384615384615384,2
Oc1ccc2c(c1)c1c(cc2)[nH]c2c1c1ccccc1c(c2)[N+](=O)[O-],,1,0.0,0.7500000000000001,0.75,9
CC(C1=CC(=O)C(=CC1=O)C)C,,0,0.5551025163094129,0.06989748369058714,0.625,5
OCC1OC(CC1O)n1cc(C)c(=O)[nH]c1=O,,0,0.6571193269217498,0.34288067307825026,1.0,18
OC1C(O)C2OC2c2c1ccc1c2c2ccccc2c2c1cccc2,,1,0.17472164159054626,0.7586116917427871,0.9333333333333333,40
[O-]c1cccc2c1nccc2.[O-]c1cccc2c1nccc2.[Cu+2],,1,0.18711688732215193,0.2744215742163097,0.46153846153846156,123
ONc1nc(N)nc2c1nc[nH]2,,1,0.0,1.0,1.0,3
OC(=O)[C@H](CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])N,,1,0.0,1.0,1.0,2
[N-]=[N+]=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cccc1,,1,0.0,0.75,0.75,10
OC(CO)CN=N#N,,1,0.0,0.6363636363636364,0.6363636363636364,2
CC(CCC[C@H]([C@@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CC[C@H](C2)OC(=O)C)C)C,,0,0.8049892716904729,0.19501072830952712,1.0,8
[O-][N+](=O)c1c(C)cccc1C,,1,0.1346162466779802,0.5653837533220197,0.7,6
COP(=S)(SC(C(=O)O)CC(=O)O)OC,,0,0.3819444444444444,0.11805555555555555,0.5,7
Nc1ccc(cc1)N,,1,0.32499999999999996,0.425,0.75,7
Cl[C@@H]1CO1,,,,,0.1111111111111111,0
C1C/C=C/CCC2C(CC/C=C\1)O2,,0,0.9102564102564102,0.08974358974358974,1.0,8
CC[N+](=C1C=CC(=C(c2ccccc2S(=O)(=O)O)c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)C=C1)Cc1cccc(c1)S(=O)(=O)O,,1,0.30833220530868904,0.6227022774499316,0.9310344827586207,3
Cc1cccc(c1)OP(=O)(Oc1ccccc1)Oc1ccccc1,,0,0.8784397542078547,0.12156024579214535,1.0,7
CC(=O)NC(C(=O)O)CCP(=O)(O)C,,1,0.14362011049784837,0.2313798895021516,0.375,13
COc1ccc(c2c1oc1c3c(OC4C3CCO4)cc(c1c2=O)OC)O,,0,0.9120707596253902,0.08792924037460977,1.0,8
COC(=O)[C@@H](c1ccccc1)[C@H]1CCCCN1,,1,0.12195121951219512,0.14120667522464697,0.2631578947368421,2
N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cc(cc1)N=N#N,,1,0.0,0.9090909090909091,0.9090909090909091,10
NNc1nncc2c1cccc2,,1,0.0,0.7,0.7,2
O=C([C@H]1[C@@H](C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,,0,0.2645494388737632,0.1854505611262368,0.45,10
Clc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-],,1,0.10815731973780045,0.7379965264160459,0.8461538461538461,8
O=C1NC(=O)CN(C1)CC(N1CC(=O)NC(=O)C1)C,,,,,0.45454545454545453,1
Cc1ccc(c2c1ccc1c2cccc1)C,,1,0.18963620583212468,0.7103637941678752,0.9,50
CNc1ccc2c(c1C)nc(c(n2)C)C,,1,0.0,0.7333333333333333,0.7333333333333333,6
Cl/C(=C(\C(F)(F)F)/Cl)/SSc1ccccc1[N+](=O)[O-],,1,0.084456167248973,0.265543832751027,0.35,172
Nc1ccc(c(c1)[N+](=O)[O-])O,,1,0.28485527924989806,0.465144720750102,0.75,11
Br[C@H](CBr)COC(=O)C=C,,0,0.3225110302768518,0.17748896972314823,0.5,37
COC(=O)c1sccc1S(=O)(=O)N,,0,0.46666666666666673,0.0,0.4666666666666667,5
ClC(=O)c1cccc(c1)[N+](=O)[O-],,1,0.0,0.8333333333333334,0.8333333333333334,5
O=c1c2ccc(c3c2c2c(c1=O)cccc2cc3)[N+](=O)[O-],,1,0.04784853462151044,0.8092943225213467,0.8571428571428571,55
CCCCCNc1snc2c1cccc2,,0,0.9285714285714286,0.0,0.9285714285714286,6
O=C1Cc2cc3cc(ccc3cc2C(C1O)O)[N+](=O)[O-],,1,0.04531389863543568,0.45468610136456433,0.5,319
COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,,0,0.7407407407407408,0.0,0.7407407407407407,2
NC(=O)Cc1cccc2c1cccc2,1,1,0.09123258679174949,0.370305874746712,0.46153846153846156,397
ONc1ccccc1C,,1,0.0,0.7,0.7,5
OC(=O)c1ccco1,,0,0.27025834512517544,0.1297416548748246,0.4,11
NNc1scc(n1)c1ccc(cc1)[N+](=O)[O-],,1,0.07330396778624915,0.5516960322137509,0.625,405
Nc1ccc(cc1)Cl.Cl,,1,0.23420865862313697,0.6229341985197201,0.8571428571428571,7
N#N=Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,,1,0.0,0.7499999999999999,0.75,12
CCCCCCCCO,,0,0.9260780287474332,0.07392197125256673,1.0,8
CCc1c2ccc3c(c2c(c2c1cccc2)CC)cccc3,,0,0.5880562060889931,0.311943793911007,0.9,5
Oc1cccc2c1c(O)c1c(c2)cccc1O,,1,0.17507500357159864,0.5249249964284013,0.7,12
[O-][N+](=O)c1ccccc1Nc1ccccc1,,1,0.24473204520597883,0.4552679547940211,0.7,6
[O-][N+](=O)c1ccc(cc1)Nc1[nH]cnc2-c1ncn2,,1,0.21503759398496244,0.4691729323308271,0.6842105263157895,3
c1ccc2c(c1)c(OCC1CO1)ns2,,1,0.0,1.0,1.0,7
CC(C1=CC2=CC[C@H]3[C@]([C@H]2CC1)(C)CCC[C@@]3(C)C(=O)O)C,,0,0.8584664529980202,0.1415335470019799,1.0,12
OC(=O)/C=C(\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C)/C,,,,,0.3,1
O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1-c3c4c(-c21)cccc4ccc3,,1,0.12137777108554555,0.8161222289144543,0.9375,37
CO[C@@]12[C@H]3N[C@H]3CN2C2=C([C@@H]1COC(=O)N)C(=O)C(=C(C2=O)C)N,,1,0.0,0.35714285714285715,0.35714285714285715,2
Cc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2,,0,0.9444444444444444,0.0,0.9444444444444444,10
CCOC(=O)N,,1,0.027612327913796704,0.33602403572256695,0.36363636363636365,12
COc1ccc2-c3ccccc3C(=O)c3c2c1ccc3,,1,0.17131101312551272,0.5161889868744873,0.6875,8
Cc1cc(C)c(cc1/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+],,0,0.5228392978648314,0.4271607021351684,0.95,73
CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Br,,1,0.0,0.8235294117647058,0.8235294117647058,8
BrCc1ccccc1CBr,,1,0.30769230769230765,0.3589743589743589,0.6666666666666666,2
SC(=N/C=C/N=C(S)S)S,,,,,0.0,0
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
OCc1cc2ccccc2c2c1c1ccccc1cc2,,0,0.3957059383068352,0.3315667889658921,0.7272727272727273,8
N#CCCC(=O)/C=C/c1ccc(cc1)C(=O)O,,0,0.2610158455228828,0.08898415447711719,0.35,28
CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,,1,0.10149563839489871,0.18421864731938697,0.2857142857142857,18
COc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)O,,1,0.24346273331714735,0.7565372666828527,1.0,10
[O-][N+](=O)c1ccc(cc1)/C=C/c1ccccc1,,1,0.10899873921070122,0.7910012607892988,0.9,23
N/N=c/1\sc2c(n1C)cccc2.Cl,,1,0.4237774410580937,0.4928892256085729,0.9166666666666666,10
CC(=O)/C=C/c1ccccc1,,0,0.5185185185185186,0.48148148148148157,1.0,3
Cc1ccc2c(c1)c(C)c1c(n2)c2ccccc2cc1,,1,0.060164789589131996,0.7398352104108681,0.8,13
OC(COc1ccc(cc1)NC(=O)C)CNC(C)C,,0,1.0,0.0,1.0,2
[O-][N+](=O)c1cnc(n1C)C,,1,0.0,0.5714285714285714,0.5714285714285714,2
Oc1nc(=O)n(c(=O)n1Cl)Cl.[Na+],,,,,0.4,1
Cc1ccc2c(n1)cccc2,,1,0.15488953913327705,0.31177712753338965,0.4666666666666667,172
COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,,0,0.66164716480572,0.018352835194280038,0.68,30
CC(=O)OCc1c2ccccc2c(c2c1c1ccccc1cc2)C,,1,0.0,1.0,1.0,11
[O-][N+](=O)c1c2CCC=Cc2c2c3c1ccc1c3c(cc2)ccc1,,1,0.0,0.65,0.65,4
Fc1ccc2-c3c(C(c2c1)C)cccc3,,1,0.0,1.0,1.0,3
c1cccnc1,,1,0.3689885667637173,0.3810114332362828,0.75,87
COc1ccccc1N.Cl,,1,0.0,0.7272727272727273,0.7272727272727273,6
O=C/C(=C(/C(=O)O)\Cl)/C(Cl)Cl,,1,0.0,1.0,1.0,4
C/C(=C\C(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)/CC/C=C(\CCC=C(C)C)/C,,0,0.868979258966658,0.13102074103334205,1.0,7
COc1ccc(cc1)CNC(=O)C(Br)C,,1,0.0,1.0,1.0,9
O1CCN(CC1)Sc1nc2c(s1)cccc2,,0,0.34680400337244954,0.11986266329421708,0.4666666666666667,8
CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCCC(CCCC(C)C)C,,0,1.0,0.0,1.0,3
ClC(=C(c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)Cl)Cl,,0,0.45454545454545453,0.0,0.45454545454545453,5
ONc1ccc(cc1)[N+](=O)[O-],,1,0.0933594634006994,0.46219609215485613,0.5555555555555556,536
ClC(=C(SSc1ccccc1[N+](=O)[O-])F)Cl,,1,0.08830702254307975,0.30058186634580913,0.3888888888888889,256
CC(COC(=O)COc1cc(Cl)c(cc1Cl)Cl)C,,0,0.4545454545454546,0.0,0.45454545454545453,32
CCCCCCCCCCCCCN1CC(C)OC(C1)C,,0,0.5635919601245236,0.03640803987547644,0.6,68
Cc1ccnc2c1cccc2,,0,0.46601941747572817,0.28398058252427183,0.75,3
CCCCC(=C)C=O,,0,0.35898002328481976,0.06959140528660876,0.42857142857142855,45
C[n+]1c2ccccc2cc2c1cccc2,,1,0.0,0.8888888888888888,0.8888888888888888,9
COc1cc(/C=C/C(=O)O)ccc1O,,0,0.7692307692307694,0.0,0.7692307692307693,5
CSCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O,,0,0.7619047619047619,0.0,0.7619047619047619,3
Cc1cccc(c1N)C,1,1,0.0,0.625,0.625,3
Cc1ccc2c(c1)c(N)c1c(n2)cccc1,,1,0.0,0.8333333333333334,0.8333333333333334,9
OC(=O)/C=C/c1cccc(c1)[N+](=O)[O-],,1,0.34954899920776583,0.4966048469460803,0.8461538461538461,7
COC1=CC(=O)C=C/C/1=N\c1c2ccccc2nc2c1cccc2,,1,0.051748671756697534,0.26404080192751295,0.3157894736842105,40
Nc1ccc2c(c1N=Nc1ccc(cc1S(=O)(=O)O)[N+](=O)[O-])c(O)cc(c2)S(=O)(=O)O,,1,0.2921840759678597,0.7078159240321403,1.0,5
OC1CC(O)C(=C)/C(=C/C=C/2\CCCC3(C2CCC3C(/C=C/C(C2CC2)O)C)C)/C1,,0,1.0,0.0,1.0,3
C[C@H](CO)Cl,,1,0.0,1.0,1.0,4
Oc1ccc2c(c1N=Nc1ccc(cc1)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,,0,0.6963170201417795,0.1984198219634836,0.8947368421052632,15
Cc1cccc(c1)C,,0,0.8333333333333334,0.0,0.8333333333333334,5
Fc1cc(F)c2c(c1)nccc2,,1,0.1550722258084175,0.4603123895761979,0.6153846153846154,92
BrCCC(Br)Br,,1,0.11528004350190318,0.2180532898314301,0.3333333333333333,9
C1CCc2c(C1)ccc1c2cc2c(n1)ccc1c2cccc1,,1,0.0,0.6,0.6,2
CC(C[C@@H](C(=O)O)NC(=O)COc1ccc(cc1Cl)Cl)C,,0,1.0,0.0,1.0,8
CN(c1ccc(cc1)N=Nc1ccccc1)C,,1,0.2889465001178411,0.7110534998821588,1.0,27
CCCCNCCCC,,0,0.8333333333333334,0.0,0.8333333333333334,3
[O-][N+](=O)c1cc(ccc1Nc1ccc(c(c1)S(=O)(=O)O)Nc1ccccc1)[N+](=O)[O-].[Na+],,1,0.11172270880819413,0.3882772911918059,0.5,340
CCCC(=O)O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@H]2O[C@H]1n1cnc2c1ncnc2NC(=O)CCC,,0,0.8019441532182718,0.1980558467817281,1.0,10
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)C(O)CCO2,,0,0.5333333333333333,0.0,0.5333333333333333,2
COc1ccc(cc1)/C=C/c1ccc(cc1)N,,1,0.0,0.8333333333333334,0.8333333333333334,7
COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,,0,0.43243243243243246,0.0,0.43243243243243246,15
Nc1cc(N)c(cc1N=Nc1ccc(cc1)S(=O)(=O)O)C,,1,0.0,0.6470588235294118,0.6470588235294118,2
[O-][N+](=O)c1cc2c(cccc2c2c1cccc2[N+](=O)[O-])[N+](=O)[O-],,1,0.027256291044302047,0.8894103756223646,0.9166666666666666,70
Nc1scc(n1)c1ccc(s1)[N+](=O)[O-],,1,0.10520683159778549,0.39479316840221446,0.5,17
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
CCOCCOCC,,0,1.0,0.0,1.0,4
CCOc1nc(NC(=O)N)nc(n1)NC,,0,0.5,0.0,0.5,9
Cc1cc(ccc1N=Nc1ccc(c(c1)C(=O)O)O)c1ccc(c(c1)C)N=Nc1c(N)c(C)cc(c1N)S(=O)(=O)O,,1,0.23033699930966234,0.2696630006903376,0.5,104
N#N=Nc1ccc(c(c1)[N+](=O)[O-])F,,1,0.07194822098669794,0.553051779013302,0.625,21
CCC(=O)N(c1ccc(cc1)/C=C/c1ccccc1)O,,1,0.0,0.6428571428571429,0.6428571428571429,2
Nc1cccc2c1cc1ccccc1c2,,1,0.08099894806560953,0.7940010519343904,0.875,19
Clc1cc(Sc2cc(Cl)cc(c2O)[N+](=O)[O-])c(c(c1)[N+](=O)[O-])O,,1,0.1740168276661778,0.22598317233382217,0.4,83
CCCCCCCC/C=C\CCCCCCCC(=O)OC,,0,0.6470588235294118,0.0,0.6470588235294118,3
CCCCOCCCC,,0,0.6107270060758434,0.22260632725749008,0.8333333333333334,7
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,,0,0.6071428571428571,0.0,0.6071428571428571,2
CCn1cc(C(=O)O)c(=O)c2c1nc(N1CCNCC1)c(c2)F,,1,0.16300915626211643,0.33699084373788357,0.5,17
CCCCN(CCCCO)N=O,,1,0.0,0.909090909090909,0.9090909090909091,13
Cc1cccc(c1)N=Nc1ccc(cc1)N(C)C,,1,0.223870711352497,0.7761292886475029,1.0,14
Cc1cc(ccc1N)/N=N/c1ccccc1C,,1,0.1522827392871446,0.776288689284284,0.9285714285714286,11
OC1CC=Cc2c1nccc2,,0,0.3277294685990338,0.2056038647342995,0.5333333333333333,3
C[n+]1ccsc1N=Nc1c(c2ccccc2)n(c2c1cccc2)C,,1,0.0,0.9444444444444445,0.9444444444444444,16
OC(=S)c1ccccc1,,0,0.21923076923076926,0.03076923076923077,0.25,8
CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,,,,,0.8269230769230769,1
CCOc1ccccc1OCC1CNCCO1,,1,0.4439651125817135,0.4846063159897151,0.9285714285714286,44
N#CC1=Cc2c3c1cccc3ccc2,,1,0.09004150576988669,0.3385299228015418,0.42857142857142855,78
CCCCOC(=O)COc1cc(Cl)c(cc1Cl)Cl,,0,0.5454545454545454,0.0,0.5454545454545454,43
CCCC(=O)Nc1snc2c1cc(Cl)cc2,,0,0.7164349206907261,0.1168984126426073,0.8333333333333334,7
CC(Cl)Cl,,,,,0.25,1
C/C=C\c1ccc(c(c1)OC)O,,0,0.8923681017876323,0.10763189821236775,1.0,8
Nc1cccc2c1nc1CCCCc1c2,,1,0.03854242358269958,0.38251020799624774,0.42105263157894735,50
Fc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,,1,0.0,0.75,0.75,8
O[C@@H]1[C@@H](N)C[C@@H](O[C@H]1C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)C(=O)C,,1,0.06898957379935128,0.864343759533982,0.9333333333333333,21
CN(Nc1scc(n1)c1ccc(o1)[N+](=O)[O-])C,,1,0.0,0.6666666666666666,0.6666666666666666,3
ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2nccc1)CC.Cl.Cl,,1,0.0,0.9565217391304348,0.9565217391304348,11
COc1cc2OC3C(c2c2c1c1CCOC(=O)c1c(=O)o2)C=CO3,,1,0.20329643659937224,0.7967035634006278,1.0,9
CC1NCCN(C1)c1cc2c(c(c1F)C)c(=O)c(cn2C1CC1)C(=O)O,,0,0.6363636363636364,0.36363636363636365,1.0,2
CCCCCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,,1,0.0,1.0,1.0,2
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,,1,0.24425574924889068,0.33469161917216195,0.5789473684210527,8
O=C(N[C@H](C(=O)O)CC(=O)O)COc1ccc(cc1Cl)Cl,,0,1.0,0.0,1.0,8
CC(=O)OCc1cc(ccc1OC(=O)C)C(=O)C,,1,0.14550020888350043,0.17268160929831775,0.3181818181818182,30
OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+].[Na+],,0,1.0,0.0,1.0,4
[O-][n+]1cnc2c(c1N)ncn2Cc1ccccc1,,1,0.0,0.6666666666666666,0.6666666666666666,2
CNc1ccc2c(c1N)cccn2,,1,0.10114679594877299,0.49885320405122696,0.6,121
O=C/C=C/c1ccc(cc1)N(C)C,,0,0.2727272727272727,0.2727272727272727,0.5454545454545454,2
O=C([C@@H]1CS[C@@H](C(=O)N1)C)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1c[nH]cn1,,0,1.0,0.0,1.0,3
[N-]=[N+]=NC[C@@H](CO)O,,1,0.15979987543702875,0.3957556801185268,0.5555555555555556,18
CCc1noc(c1)NC(=O)c1c(OC)cccc1OC,,0,0.35168492209153274,0.26736269695608633,0.6190476190476191,9
O=c1cc(C)c2c(o1)ccc1c2C2(C)OOC2(O1)C,,1,0.0,0.6521739130434783,0.6521739130434783,2
NC(=O)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,,0,0.3455298986356264,0.19613676803104022,0.5416666666666666,22
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)nc([nH]2)N,,0,0.7419354838709677,0.0,0.7419354838709677,4
[O-][n+]1cnc2c(c1N)ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1,,1,0.0,0.6666666666666666,0.6666666666666666,2
[O-][N+](=O)c1cccc2c1oc(=O)c1c2cccc1,,1,0.0,0.7058823529411765,0.7058823529411765,4
O=c1n(Cl)c(=O)[nH]c(=O)n1Cl,,0,0.6666666666666666,0.0,0.6666666666666666,3
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,,0,0.3608036854974458,0.09633917164541134,0.45714285714285713,14
OC1C=Cc2c(C1O)cc1c(c2)cc(cc1)[N+](=O)[O-],,1,0.0757893974507532,0.9242106025492468,1.0,12
OCC1OC(OC2C(OC(C(C2O)O)C(=O)O)OC2CCC3(C(C2(C)CO)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2O)C)C)C)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O,,0,0.5378665844353211,0.020272950448399923,0.5581395348837209,24
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])I,,1,0.08899774408249767,0.4564568013720477,0.5454545454545454,499
[O-][N+](=O)c1ccc2-c3c4c(-c2c1)cc1ccccc1c4ccc3,,1,0.027900101340145967,0.8887665653265208,0.9166666666666666,60
CCCN(C(=O)SCC)CCC,,0,0.6363636363636364,0.0,0.6363636363636364,2
O=C1c2ccccc2-c2c1ccc1c2c2ccccc2cc1,,1,0.3257752271128445,0.5833156819780646,0.9090909090909091,11
[O-][N+](=O)c1ccc2c3c1-c1ccccc1-c3ccc2,,1,0.031303172098614634,0.9686968279013854,1.0,81
CN1CC[C@H](C1)CN1c2ccccc2Sc2c1cccc2,,0,0.9333333333333333,0.0,0.9333333333333333,2
CC(=O)Nc1ccc2-c3c(-c4c2c1ccc4)cc(cc3)O,,1,0.0,1.0,1.0,7
O1CCOCCOCCOCCOCCOCC1,,0,0.8,0.2,1.0,5
CSC1=N[C@@](C(=O)N1)(C)c1ccccc1,,,,,0.5,1
C=C[C@H](c1ccc(cc1)OC)OC(=O)C,,1,0.1844884087874742,0.40374688533017294,0.5882352941176471,3
NCCN,,1,0.24137931034482754,0.2586206896551724,0.5,9
C1=C[C@@H]2[C@H](C=C1)O2,,1,0.14414414414414417,0.1891891891891892,0.3333333333333333,4
Clc1cc2ccccc2c2c1cccc2,,1,0.21428571428571427,0.45238095238095233,0.6666666666666666,3
OC[C@]12[C@H](C=C(C(=O)[C@@H]1O)C)O[C@@H]1[C@]3([C@@]2(C)[C@@H](OC(=O)C)[C@@H]1O)OC3,,0,0.7692307692307693,0.0,0.7692307692307693,4
O=Cc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,,1,0.27952565343659247,0.47047434656340753,0.75,6
OC(=O)CC[C@@H](C(=O)O)N.[Na+],,0,0.7,0.0,0.7,2
Cc1cc(ccc1C)N=Nc1c(O)ccc2c1cccc2,,1,0.4025075952843777,0.42102181648032827,0.8235294117647058,26
COc1nsc2c1ccc(c2)N,,1,0.0,0.7142857142857143,0.7142857142857143,3
[O-][N+](=O)c1ccc2c3c1c1CCCCc1c1c3c(cc2)ccc1,,1,0.12435044328708014,0.7423162233795866,0.8666666666666667,26
[O-][N+](=O)c1cccc(c1C)/N=[N+](/c1cccc(c1C)[N+](=O)[O-])\[O-],,1,0.0,0.6666666666666666,0.6666666666666666,2
O=NN(CC(=O)C)C[C@H](O)C,,1,0.017536190986412944,0.482463809013587,0.5,19
CNC(=O)O/N=C/C(SC)(C)C,,0,0.2633111839834311,0.04918881601656886,0.3125,5
CN(CCNC(=O)c1cccc2c1nc(o2)c1ccccc1)C,,1,0.21337612012309595,0.4229875162405404,0.6363636363636364,28
CN(c1ccc(cc1)/C=C/c1ccccc1)C,,0,0.41628440366972475,0.20871559633027525,0.625,3
O=NN(C(=O)N)C,,1,0.05368553781023061,0.44631446218976933,0.5,27
O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1Br,,1,0.0,0.75,0.75,20
O=c1[nH]cc(cc1Cl)C(F)(F)F,,0,0.3150033688674385,0.14653509267102308,0.46153846153846156,16
CN1CN(C)CSC1=S,0,,,,1.0,0
OC(=O)C(C(C(C(C(C(C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F)(Cl)F)(F)F,,0,1.0,0.0,1.0,3
CCOP(=O)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,,0,0.3870722903446677,0.16848326521088794,0.5555555555555556,8
CCOC(=O)C[n+]1csc2c1cccc2,,0,0.2684177962010054,0.09521856743535823,0.36363636363636365,22
[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4cc(c3)[N+](=O)[O-],,1,0.0,0.8888888888888888,0.8888888888888888,38
COc1c(OCC2OC2(C)C)ccc2c1nc1occc1c2OC,,1,0.21441154782290384,0.32725511884376285,0.5416666666666666,15
[O-][N+](=O)c1ccc2c(c1)c(N)c1c(n2)cccc1,,1,0.0,0.7333333333333333,0.7333333333333333,16
Cc1nsc(c1)N,,,,,0.875,1
BrCc1c2ccccc2cc2c1c1ccccc1cc2,,1,0.07071308311083145,0.8292869168891686,0.9,10
CC(=S)N,,,,,0.0,0
OC[C@H]1O[C@@H](O[C@H]([C@H](C(=O)N[C@@H]([C@@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCCN=C(N)N)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)OC(=O)N)O,,1,0.11004870531951746,0.8393183832880774,0.9493670886075949,9
O=C1CCCc2c1ccc1c2ccc2c1cccc2,,1,0.12249186825045406,0.5833904846907225,0.7058823529411765,333
Clc1ccc(cc1Cl)N=Nc1ccc(c(c1)Cl)Cl,,0,0.212036499626285,0.16296350037371501,0.375,57
CO/C(=C\C(=O)O)/C(=O)C(=C)C,1,0,0.35714285714285715,0.0,0.35714285714285715,6
CCC[N+](CC1COC2(O1)CCC(CC2)C(C)(C)C)(CC)[O-],,,,,0.4,1
CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,,0,0.29605116947915355,0.20394883052084645,0.5,40
CCCCC/C=C/C=C/C=O,,0,0.6363636363636364,0.36363636363636365,1.0,2
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccccc1,,0,0.49579557359724113,0.37920442640275875,0.875,8
CN1[C@@H](CSCC(F)(F)F)Nc2c(S1(=O)=O)cc(c(c2)Cl)S(=O)(=O)N,,0,0.2962962962962963,0.0,0.2962962962962963,3
CCCCCN,,0,0.7142857142857143,0.28571428571428575,1.0,3
Clc1cc(Cc2cc(O)c(c(c2)Cl)N)cc(c1N)OS(=O)(=O)O,,1,0.27673093950881744,0.27882461604673814,0.5555555555555556,7
CCC(=O)N(c1ccc2c(c1)cccc2)O,,1,0.0,0.9166666666666666,0.9166666666666666,3
CC1=CC[C@H]2C[C@@H]1C2(C)C,,0,0.5,0.0,0.5,13
c1ccc2-c3ncsc3CCc2n1,,1,0.0,0.5882352941176471,0.5882352941176471,2
OC[C@H]1O[C@@H](Oc2ccc(c3c2C(=O)c2ccccc2C3=O)O)[C@@H]([C@H]([C@@H]1O)O)O,,1,0.31149438592429685,0.6885056140757032,1.0,6
Oc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,,1,0.0,0.85,0.85,8
Clc1ccc(cc1)[C@@H]1OC(=O)[C@@](C1)(Cn1cncn1)c1ccccc1,,0,1.0,0.0,1.0,28
COc1cccc(c1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,,1,0.0,0.9473684210526315,0.9473684210526315,9
Oc1ccc2c(c1)c1c(cc2)ccc2c1ccn2C,,1,0.1332044413381168,0.5138543821912951,0.6470588235294118,167
[O-][n+]1ncc2c(c1)cccn2,,0,0.6923076923076923,0.0,0.6923076923076923,2
CC(=O)Nc1ccc(cc1)OC(=O)c1ccccc1OC(=O)C,,1,0.24048721597261005,0.30496732948193545,0.5454545454545454,94
CN1CCN(CC1)c1c(F)cc2c3c1OC[C@@H](n3cc(c2=O)C(=O)O)C.O,,1,0.0,0.5666666666666667,0.5666666666666667,2
Cc1cc(ccc1N)N=Nc1ccccc1C,,1,0.1522827392871446,0.776288689284284,0.9285714285714286,11
COc1c2OCOc2cc2c1nc1occc1c2OC,,1,0.0,0.631578947368421,0.631578947368421,3
CC([N+](=O)[O-])C,,0,0.3331813264894903,0.1668186735105097,0.5,17
NC(=N)C(/N=N/C(C(=N)N)(C)C)(C)C.Cl.Cl,,,,,0.8333333333333334,1
Cc1cccc2-c3c([C@H](c12)C)cccc3,,1,0.0819672131147541,0.9180327868852459,1.0,10
CNC(=O)[C@H](SCCSP(=O)(OC)OC)C,,0,0.21184081395581728,0.19992389192653567,0.4117647058823529,6
ClC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],,1,0.0808936337594872,0.5857730329071794,0.6666666666666666,309
C[C@H]1CCCC(=O)CCC/C=C\c2c(C(=O)O1)c(O)cc(c2)O,,0,1.0,0.0,1.0,2
CC[C@H]([C@@H](CO)C)C,,0,0.5218038679711764,0.03375168758437922,0.5555555555555556,26
C=CCOC[C@H]1CO1,,1,0.018204564255844387,0.315128769077489,0.3333333333333333,32
Cc1ccccc1N=Nc1ccc(c(c1N)C)N,,1,0.0,1.0,1.0,7
OCC(C(CO)O)O,,0,0.5833333333333334,0.41666666666666663,1.0,4
CCC(COC(=O)c1ccccc1C(=O)O)CCC(O)C,,0,0.7368421052631579,0.0,0.7368421052631579,5
CCCCNCC,,0,0.625,0.0,0.625,3
[O-][N+](=O)c1cccc2c1[nH]nc2,,1,0.0,1.0,1.0,3
OC1C(N)CC(OC1C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)C(=O)C,,1,0.06898957379935128,0.864343759533982,0.9333333333333333,21
[O-][N+](=O)c1cc(N)c(c(c1)[N+](=O)[O-])O,,1,0.2705314009661836,0.5294685990338165,0.8,9
OCC1CCCO1,,0,0.7135421640721994,0.2864578359278006,1.0,41
OCCOc1ccccc1,,0,0.2339926033193619,0.16600739668063813,0.4,45
Clc1nncc2c1ccnc2,,0,0.302492618601605,0.28084071473172834,0.5833333333333334,26
O=Cc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],,1,0.0,0.7500000000000001,0.75,5
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO,,0,0.888888888888889,0.0,0.8888888888888888,3
CCCC[C@H](COC(=O)CCCCC(=O)O)CC,,0,0.7857142857142857,0.0,0.7857142857142857,6
c1ccc2c(c1)[nH]cc2,,1,0.2303470383952206,0.6446529616047794,0.875,18
[O-][N+](=O)c1ccc2c(c1C)cccc2,,1,0.14823910067615212,0.4517608993238478,0.6,16
c1ccc(cc1)O[Si](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,,0,0.2127215849843587,0.072992700729927,0.2857142857142857,11
CNc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,,1,0.0,0.6666666666666666,0.6666666666666666,5
CSc1cc(SC)c(c(c1N)C)N,,1,0.0,0.2727272727272727,0.2727272727272727,5
C/C(=N/O)/CC,,,,,1.0,1
CN(/N=N/c1[nH]cnc1C(=O)N)C,,,,,0.29411764705882354,1
CC(=O)[C@H](O)C,,0,0.21876867901972502,0.06694560669456066,0.2857142857142857,8
ClCc1cccnc1,,0,0.37803322049030585,0.1219667795096942,0.5,33
C[C@H]1C[C@@H](OC(=O)c2ccccc2O)CC(C1)(C)C,,0,0.3367723071678647,0.08428032441108264,0.42105263157894735,31
Nc1ccc2c(c1)oc(=O)cc2C,,0,0.6470588235294118,0.0,0.6470588235294118,2
C=CCn1c(=O)n(CC=C)c(=O)n(c1=O)CC=C,,,,,0.2,0
CN1CCC(=CC1)c1ccccc1,,0,0.23529411764705882,0.0,0.23529411764705882,3
COc1cc(Cc2cnc(nc2N)N)cc(c1OC)OC,,1,0.30646022423918845,0.5170691875255173,0.8235294117647058,3
c1cnc2c(c1)ccc1c2cccn1,,1,0.23209428830462378,0.49517843896810354,0.7272727272727273,12
ClCc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,,1,0.032254062771368316,0.801079270561965,0.8333333333333334,27
CC(=O)c1ccc2c(c1)CN1C(=N2)c2c(C1=O)cccc2,,1,0.2679963638635665,0.32291272704552443,0.5909090909090909,12
c1ccc(cc1)c1ccccc1OCC1CO1,,1,0.0,1.0,1.0,7
CCCC/C=C/C=O,,1,0.3111111111111111,0.3555555555555555,0.6666666666666666,2
O=C(NCCC(CC(CNC(=O)OCCOC(=O)C(=C)C)(C)C)C)OCCOC(=O)C(=C)C,,0,0.3645701477936784,0.06400128077775014,0.42857142857142855,24
OCC(=O)N(c1c(C)cccc1C)CCSCC(C(=O)O)O,,0,0.28332524280963983,0.050008090523693455,0.3333333333333333,17
BrN1C(=O)CCC1=O,,,,,0.25,1
Clc1ccc(cc1)C[C@@H]1OC1,,1,0.0,1.0,1.0,6
N=C(NC(=N)N)NCCc1ccccc1,,0,0.7475282485875706,0.25247175141242933,1.0,12
COc1ccc(c(c1)N=Nc1c(O)ccc2c1cccc2)OC,,1,0.0,1.0,1.0,6
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCCCCC,,1,0.0,0.7894736842105263,0.7894736842105263,11
Oc1cc2cccc3c2c2c1cc1ccccc1c2cc3,,1,0.16670991177996886,0.8332900882200311,1.0,35
ClCC(=O)O[C@H](P(=O)(OC)OC)C(Cl)(Cl)Cl,,0,0.8517298187808897,0.14827018121911037,1.0,7
CCCC[N+](=O)[O-],,0,0.875,0.0,0.875,2
COc1cccc2c1nc1occc1c2OC,,1,0.113080547453444,0.7104488643112618,0.8235294117647058,7
OC(=O)C1=CC(N(C1(C)C)O)(C)C,,,,,0.16666666666666666,0
NNc1n[nH]c(c2-c1c1ccccc1n2)n1nc(cc1C)C,,1,0.15173810784658578,0.8006428445343666,0.9523809523809523,60
Nc1nc(C)c2c(c1)[nH]c1c2cccc1,,1,0.10545093469031142,0.5416078888391004,0.6470588235294118,145
O=C(Nc1ccc(cc1)[N+](=O)[O-])CC[C@@H](C(=O)O)N,,1,0.189950968924621,0.8100490310753791,1.0,277
CCCc1cc(O)nc(n1)S,,0,0.5384615384615384,0.0,0.5384615384615384,2
OC(=O)c1ccccc1Cl,,0,0.7,0.0,0.7,6
O=C1OC(=O)c2c1c(Br)c(c(c2Br)Br)Br,,0,0.3,0.0,0.3,5
C=CC1(C)CCC2(C(C1)C(=O)CC1C32CCCC1(C(=O)O3)C)C,,0,0.4482758620689655,0.0,0.4482758620689655,2
O=c1[nH][nH]c(=O)c2c1cccc2,,0,0.6666666666666666,0.0,0.6666666666666666,2
Cc1ccc2c(c1)ccc(=O)o2,,1,0.23752911973856963,0.3778554956460458,0.6153846153846154,82
CC(CC(=O)OCC1=CO[C@H]([C@@H]2[C@@H]1C[C@@H]([C@@]12CO1)OC(=O)C)OC(=O)CC(C)C)C,,0,0.21362365749595408,0.16137634250404592,0.375,3
OC(=O)C(Cc1ccc(cc1)O)N,,0,0.5699244438225829,0.1800755561774171,0.75,5
CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)Nc1ccc2-c3c(Cc2c1)cccc3,,1,0.10533046262431028,0.3946695373756897,0.5,74
CCCn1cc2c3c1cccc3C1C(C2)N(C)CC(=C1)C,,1,0.0,1.0,1.0,5
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
OCCCCCCC/C=C/C=C/C,,0,0.29011607379977217,0.09449931081561251,0.38461538461538464,29
N#Cc1ccc(cc1)C,,0,0.4079277454355397,0.3698500323422381,0.7777777777777778,124
COc1cc(OC)c2c(c1)OC1C2C2OC2O1,,1,0.1902043655775825,0.23287255749934055,0.4230769230769231,11
COC1=CC(=O)c2c(C1=O)[nH]cc1-c2nc2c1cccc2,,1,0.0,0.6956521739130435,0.6956521739130435,7
[O-][N+](=O)c1ccc2c(c1)c1cccc(c1cc2[N+](=O)[O-])[N+](=O)[O-],,1,0.0319897069984787,0.8846769596681879,0.9166666666666666,77
CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,,0,0.7142857142857143,0.0,0.7142857142857143,7
O=C(C(F)(F)F)Nc1scc(n1)c1ccc(o1)[N+](=O)[O-],,1,0.0,0.7500000000000001,0.75,2
NC[C@H](N)C,,0,0.2727272727272727,0.10227272727272727,0.375,11
C1CC[C@@H](NC1)CC(C1CCCCC1)C1CCCCC1,,0,0.7692307692307693,0.0,0.7692307692307693,7
c1ccc2c(c1)ccc1c2cccn1,,1,0.0,1.0,1.0,19
O=NN(c1ncn(c1C(=O)NC)C)C,,1,0.0,0.5789473684210527,0.5789473684210527,2
CCCC(=C)C=O,,0,0.2454068241469816,0.1990376202974628,0.4444444444444444,8
CNC(=O)Oc1ccccc1,,1,0.18628454452405324,0.6137154554759467,0.8,4
CCN=NC(OO)(C)C,,1,0.0,0.5,0.5,2
Clc1ccc(cc1)CO[C@@H](c1ccc(cc1Cl)Cl)Cn1cncc1.[O-][N+](=O)O,,0,0.85,0.0,0.85,2
Fc1cc2ccccc2c2c1cccn2,,1,0.0,0.7142857142857143,0.7142857142857143,7
OC(=O)COc1ccc(cc1)Cl,,0,0.6666666666666666,0.0,0.6666666666666666,6
CC(c1ccccc1)CN=N#N,,1,0.21847880202004794,0.3648545313132854,0.5833333333333334,19
N[C@@H]1CC[C@H](CC1)C[C@@H]1CC[C@H](CC1)N,,0,0.4102040816326531,0.08979591836734693,0.5,5
CC(=O)c1cccn1[N+](=O)[O-],,1,0.13043478260869565,0.22670807453416147,0.35714285714285715,3
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],,1,0.027324052588404382,0.9726759474115956,1.0,85
Oc1ccc(cc1N)S(=O)(=O)C,,0,0.2203284529499401,0.2171715470500599,0.4375,20
[O-][N+](=O)c1c(C)ccc2c1cccc2,,1,0.14587826368846885,0.496978879168674,0.6428571428571429,13
Cc1cc(O)c2c(c1)C(=O)C(=CC2=O)c1c(C)cc2c(c1O)C(=O)C=CC2=O,,1,0.2824404964365751,0.38422617023009153,0.6666666666666666,16
O=C1C=CC(=O)C1(Cl)Cl,,1,0.20338983050847456,0.24105461393596986,0.4444444444444444,2
CNC1CCc2c(-c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC,,0,1.0,0.0,1.0,3
CN(C#N)N=O,,,,,0.4444444444444444,1
O=C(c1cccc2c1oc(c1ccccc1)c(c2=O)C)OCCN1CCCCC1,,0,0.20191598530659813,0.020306236915624082,0.2222222222222222,11
COc1ccc(c(c1)O)C(=O)c1ccccc1O,,1,0.3508275935742693,0.5722493295026537,0.9230769230769231,240
O[C@H]1[C@H](O)[C@@H]2O[C@@H]2c2c1ccc1c2nc2c(c1)ccc1c2cccc1,,1,0.05576963132680691,0.7624121868550113,0.8181818181818182,18
NC(C(=O)O)CCCCNCC(C(=O)O)N,,0,0.65,0.35000000000000003,1.0,2
CCC1OC1c1ccccc1,,1,0.20531583527404645,0.29468416472595355,0.5,34
OS(=O)(=O)OCc1cc2ccccc2c2c1c1ccccc1cc2,,1,0.0,0.625,0.625,7
Oc1c2cc(N)c(cc2cc(c1N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O,,1,0.3023521417838195,0.32727748784581023,0.6296296296296297,10
Oc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O,,1,0.2476180147113558,0.4857153186219775,0.7333333333333333,11
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,,0,0.9166666666666666,0.0,0.9166666666666666,4
Cc1ccc(c2c1cccc2)C,,1,0.20046872056437667,0.6566741365784804,0.8571428571428571,23
[O-][N+](=O)c1cccc2c1ccc1c2c(ccc1)[N+](=O)[O-],,1,0.03383175687444868,0.882834909792218,0.9166666666666666,93
COc1c(C/C=C(/CCC(=O)O)\C)c(O)c2c(c1C)COC2=O,0,,,,1.0,0
COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,,1,0.1937881139226391,0.25065633052180536,0.4444444444444444,87
N#Cc1ccccc1Oc1ncnc(c1)Oc1ccccc1C(=O)O,,0,0.56,0.0,0.56,2
CCC1=C(C[C@H]2NCCc3c2cc(OC)c(c3)OC)C[C@@H]2[N@@](C1)CCc1c2cc(c(c1)OC)OC,,0,0.2642410747538405,0.09575892524615946,0.36,9
CC(=O)O[C@@H]1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4,,1,0.0,1.0,1.0,4
O=Nn1cc(c2c1cccc2)CC(C(=O)O)O,,1,0.0,1.0,1.0,2
OC1C(O)c2cccc3c2c2c1cccc2cc3,,1,0.2157196137601939,0.584280386239806,0.8,8
ONc1cccc(c1)c1ccccc1,,1,0.0,1.0,1.0,5
COP(=S)(SCC(=O)N(C=O)C)OC,,0,0.26880443388756925,0.1978622327790974,0.4666666666666667,3
NC1=C(Cl)C(=O)c2c(C1=O)cccc2,,1,0.0599463688285191,0.48550817662602636,0.5454545454545454,16
OS(=O)(=O)CNc1ccc(cc1)N=Nc1cccnc1,,1,0.21288073547497213,0.2871192645250279,0.5,26
[O-][N+](=O)c1cccc2c1ncc1c2c2ccccc2nc1,,1,0.17010822054080124,0.5173917794591988,0.6875,4
[O-][N+](=O)c1ccc2c(c1)sc1c2cccc1,,1,0.0,0.8461538461538461,0.8461538461538461,2
CCOCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,,1,0.0,0.7058823529411765,0.7058823529411765,3
CCN(CCOc1ccc2-c3c(C(=O)c2c1)cc(cc3)OCCN(CC)CC)CC,,1,0.11956779377802802,0.19293220622197196,0.3125,26
c1ccc(cc1)P(c1ccccc1)c1ccccc1,,,,,0.25,1
FC(C(Cl)(F)F)(Cl)F,,0,0.33333333333333326,0.0,0.3333333333333333,3
C=CC(=O)OCCN(C)C,,0,0.406446914642337,0.09355308535766303,0.5,29
OC1C(O)C2OC2c2c1ccc1c2nc2c(c1)ccc1c2cccc1,,1,0.05576963132680691,0.7624121868550113,0.8181818181818182,18
CC(N)(C)C,,,,,0.2857142857142857,1
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,,0,0.7244848327892375,0.025515167210762572,0.75,19
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCCCC,,1,0.0,0.8333333333333333,0.8333333333333334,11
ClC(=C[C@H]1[C@@H](C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,,1,0.27522935779816515,0.4390563564875492,0.7142857142857143,5
[O-][N+](=O)c1cc2c(O)cccc2c2c1c(cc1c2OCO1)C(=O)O,,1,0.15441260854596228,0.6455873914540378,0.8,5
c1ccc2c(c1)c1cc3ccc4c(c3nc1cc2)cccc4,,1,0.21845128597555377,0.698215380691113,0.9166666666666666,17
NC(=N)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,,0,0.7142857142857143,0.0,0.7142857142857143,8
Clc1cnc2c(c1)cccc2,,1,0.17022946364184882,0.3297705363581512,0.5,191
CCOP(=O)(SC(CC)C)SC(CC)C,,,,,0.46153846153846156,1
CC(c1ccc(cc1)NC(=O)N(C)C)C(=O)O,,0,0.45022761061485206,0.04977238938514793,0.5,29
COc1c2c(OC3C2C=CO3)cc2c1c(=O)c1c(o2)ccc(c1OC)Cl,,0,0.5384615384615384,0.0,0.5384615384615384,2
N1CCNCC1,,1,0.4578313253012049,0.5421686746987953,1.0,12
CCCCCCCCCCCCCC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)O,,1,0.22035035704973024,0.37964964295026965,0.6,81
Cc1cc(ccc1/N=N/c1ccc(c(c1)C(=O)O)O)c1ccc(c(c1)C)/N=N/c1c(N)c(C)cc(c1N)S(=O)(=O)O.[Na+].[Na+],,1,0.22435255026536374,0.2604959345831211,0.48484848484848486,102
Clc1nc2ccccc2nc1Cl,,1,0.1312060318043863,0.2437939681956137,0.375,36
CCOC(=O)OCC,,0,0.5714285714285714,0.0,0.5714285714285714,2
c1ccc(cc1)c1ccc(cc1)OC[C@@H]1OC1,,1,0.0,1.0,1.0,10
Cc1cnc2c(n1)cc(c1c2nc(n1C)N)C,,1,0.0,1.0,1.0,14
Clc1cc(Cl)nc(n1)Cl,,0,0.20833333333333334,0.125,0.3333333333333333,3
O=NN1CCCCC1,,1,0.0,1.0,1.0,9
COP(=S)(OC)OC,,0,0.2676470588235294,0.1323529411764706,0.4,5
Cc1ccc2c3c1CCc3c1c(c2)c2ccccc2cc1,,1,0.05106177751654083,0.595997046012871,0.6470588235294118,14
OCc1c(O[C@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,,1,0.4627016129032258,0.5372983870967742,1.0,4
[O-][N+](=O)c1cc(ccc1c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],,1,0.02267587847219857,0.8773241215278014,0.9,40
CNC(=O)O/N=C\C(SC)(C)C,,0,0.2633111839834311,0.04918881601656886,0.3125,5
[O-][N+](=O)c1ccc2c(c1)n(C)c1c2cccc1,,1,0.0,0.8571428571428571,0.8571428571428571,5
Clc1ccc2c3c1ccc1c3c(cc2)ccc1,,1,0.411764705882353,0.4632352941176471,0.875,2
COS(=O)(=O)OC,,1,0.0,0.2857142857142857,0.2857142857142857,2
OC[C@H]1O[C@H](C(=O)[C@@H]1O)n1cnc2=C(NCN=c12)N,,,,,0.16,0
BrCc1cc(=O)oc2c1ccc(c2)OC(=O)C,,0,0.4346243969281937,0.16537560307180624,0.6,19
ClCCNCCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl,,1,0.0,0.7777777777777778,0.7777777777777778,6
C#C[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12,,0,1.0,0.0,1.0,6
COc1cccc(c1)[N+](=O)[O-],,1,0.10029331505173689,0.7178885031300813,0.8181818181818182,15
C[C@@H]1O[C@@H]1C,,1,0.0,0.3333333333333333,0.3333333333333333,5
NC(=S)Nc1ccccc1,,0,0.3337378640776699,0.2912621359223301,0.625,2
OC1C=Cc2c(C1O)ccc1c2cccn1,,1,0.11435997400909681,0.5172189733593242,0.631578947368421,5
Cc1ccc(cc1N)N=Nc1ccc(c(c1)N)C,,1,0.0,1.0,1.0,2
COc1cc(N)ccc1N,,1,0.09236532747707016,0.65763467252293,0.75,9
OC1C=Cc2c(C1O)cc1c(c2)c2ccccc2cc1C,,1,0.13649075468940305,0.8635092453105969,1.0,27
O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@H](CCC(=O)O)C)C)C,,0,0.6595822881348146,0.3404177118651855,1.0,13
ClC(C1=C(Cl)C(=O)O[C@H]1O)Cl,,1,0.0,0.6153846153846154,0.6153846153846154,7
Cc1ccc(c(c1)O)C,,0,0.5116591928251121,0.18834080717488785,0.7,4
CC(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)C,,0,0.38011255176442366,0.3698874482355764,0.75,8
[O-][N+](=O)c1cccc(c1C)N=[N+](c1cccc(c1C)[N+](=O)[O-])[O-],,1,0.0,0.6666666666666666,0.6666666666666666,2
CN(CCCNc1c2ccccc2nc2c1cc(cc2)[N+](=O)[O-])C,,1,0.0,0.8999999999999999,0.9,13
O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,,0,0.5384847012088998,0.0865152987911001,0.625,51
Clc1cccc(c1)C(F)(F)F,,0,0.7777777777777778,0.0,0.7777777777777778,3
Nc1[nH]cnc2-c1nc(n2)c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.7894736842105263,0.7894736842105263,2
ClCCNCCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl.Cl.Cl.O,,1,0.0,0.9259259259259259,0.9259259259259259,7
OCC1OC(OC23CCC4C(C2)(CC3=C)CCC2C4(C)CCCC2(C)C(=O)O)C(C(C1O)O)O,,0,0.6534094636514437,0.31087625063427055,0.9642857142857143,6
OC(=O)[C@H](CC[S@](=O)(=N)C)N,,0,0.6920882383171901,0.3079117616828099,1.0,25
Fc1ccc(cc1)/C=C/C(=O)c1ccccc1,,0,1.0,0.0,1.0,12
COCCN(c1c(C)cccc1C)C(=O)CCl,,0,0.42185983506400054,0.12814016493599956,0.55,32
[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1[N+](=O)[O-])/sn2C(=O)c1ccccc1[N+](=O)[O-],,1,0.0,0.7916666666666666,0.7916666666666666,7
OC(=O)c1cccc(c1C)[N+](=O)[O-],,1,0.0,0.6,0.6,4
Cc1ccc(cc1)S(=O)(=O)OC[C@@H]1OC1,,1,0.25339366515837103,0.746606334841629,1.0,3
CN(CCNC(=O)c1cccc2c1Nc1ccccc1O2)C,,1,0.07365343989255335,0.47634656010744664,0.55,22
CCCC(=O)OC1CCCCC1,,0,0.653579727077005,0.07369300019572232,0.7272727272727273,55
[O-][N+](=O)CCl,,1,0.11985308331722407,0.16586120239706167,0.2857142857142857,12
[O-]/[N+](=N\c1ccc(c(c1)[N+](=O)[O-])C)/c1ccc(c(c1)[N+](=O)[O-])C,,1,0.2806603773584906,0.7193396226415094,1.0,5
Fc1cnc2c(c1)c1ncccc1cc2,,1,0.39099867961980045,0.4551551665340457,0.8461538461538461,5
Oc1ccc2c(c1)cccc2S(=O)(=O)O,,0,0.5118299664381032,0.1756700335618968,0.6875,4
CC[P@](=S)(Sc1ccccc1)OCC,,,,,0.2,0
OC1c2ccccc2Oc2c1cccc2,,0,0.24291246631773614,0.09042086701559715,0.3333333333333333,28
C=CC(=O)OCC(C)(C)C,,0,0.6027777777777777,0.175,0.7777777777777778,4
FC(C(F)(F)F)Cl,,,,,0.18181818181818182,0
OC(=O)[C@@H](Cc1ccc(c(c1)O)O)N,,0,0.6290909090909091,0.37090909090909085,1.0,4
CCN(CCC[C@H](Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C)CC,,1,0.0,0.8148148148148149,0.8148148148148148,5
Clc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N,,0,0.38095238095238093,0.0,0.38095238095238093,3
COC(=O)C12CC2(C=O)C(=CC2C1CC(C2)(C)C)C=O,,1,0.1568108595211217,0.8431891404788782,1.0,13
ClC(c1ccccc1)C(=O)NCc1ccccc1,,1,0.31935224682602725,0.6806477531739729,1.0,34
CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-],,1,0.25506027171851436,0.5306540139957713,0.7857142857142857,7
CCc1ccc2-c3c(-c4c2c1ccc4)cccc3,,1,0.08321884908617783,0.46223569636836764,0.5454545454545454,471
C=CCc1ccc(c(c1)OC)OC,,0,0.6914441231501955,0.14188921018313774,0.8333333333333334,5
CCOc1ccc(cc1)N,,1,0.2201834862385321,0.5798165137614679,0.8,3
COc1ccc(cc1)C=O,,0,0.7,0.0,0.7,2
ClCC1=C(Cl)C(=O)OC1,,1,0.0,0.5,0.5,15
OCCNCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCCNCCO,,1,0.08370617839158488,0.5274049327195262,0.6111111111111112,37
Nc1ccc(cc1)O,,1,0.0,0.75,0.75,2
O=C1c2c3ccccc3ccc2-c2c3c1cccc3ccc2,,1,0.4324095582396931,0.5675904417603069,1.0,12
c1ccc2c(-c3ccccc3[C@@H]3[C@H]2O3)c1,,1,0.0,1.0,1.0,21
COC(=O)[C@H](N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,,0,0.65,0.0,0.65,3
Cn1ccnc1S,,1,0.0,0.25,0.25,2
Cl/C=C(/C(Cl)Cl)\Cl,,1,0.0,1.0,1.0,3
ClC[C@H](Cl)C,,1,0.0,0.5,0.5,6
Oc1ccccc1,,0,0.6425860857343642,0.15741391426563597,0.8,5
S=C=Nc1cccc2c1cccc2,,1,0.12274155828831017,0.2939251083783565,0.4166666666666667,178
COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,,0,0.2239718085988401,0.10936152473449322,0.3333333333333333,33
COc1cc(ccc1/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)O)c1ccc(c(c1)OC)/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)O,,0,0.521005449112322,0.47899455088767795,1.0,4
CCO[C@H]1[C@@H](OC)[C@H](OC2C[C@@H]3[C@@H](C2)[C@@H]2C=C4C([C@@H]2CC3)CC(=O)O[C@@H](CC)CCC[C@@H]([C@H](C4=O)C)O[C@H]2CC[C@@H]([C@H](O2)C)N(C)C)O[C@H]([C@@H]1OC)C,,0,0.8666666666666667,0.0,0.8666666666666667,3
C[n+]1c2ccccc2nc2c1cccc2,,1,0.11686791882565772,0.4664654145076757,0.5833333333333334,95
CN(CCN(c1ccccc1)Cc1ccccc1)C,,0,0.40838538964859683,0.13007614881294172,0.5384615384615384,38
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,0,,,,1.0,1
c1ccc(cc1)/C=N/c1snc2c1cccc2,,1,0.15235250186706498,0.6476474981329351,0.8,5
OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O,,1,0.38950969213226916,0.410490307867731,0.8,4
CCc1cc(C)cc(c1C1(O)C(=O)N2N(C1=O)CCOCC2)CC,,0,0.7222222222222222,0.0,0.7222222222222222,3
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
[O-][N+](=O)c1cc(n(c1C(=O)C)[N+](=O)[O-])[N+](=O)[O-],,1,0.11084561770476287,0.18915438229523712,0.3,5
Cc1cc(C)c(c(c1)C)C,,0,0.6666666666666666,0.0,0.6666666666666666,4
CC(=O)Nc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C,,1,0.1983333333333333,0.8016666666666667,1.0,4
CCN(c1ccc(cc1)C(=C1C=CC(=[N+](CC)CC)C=C1)c1ccccc1)CC,,1,0.0,0.9375,0.9375,2
C1CC2OC2CCC2C1O2,,0,0.625,0.125,0.75,6
CCCCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,,1,0.0,1.0,1.0,2
Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,,1,0.036121929943114105,0.9638780700568861,1.0,27
O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)C,,1,0.0,0.6666666666666666,0.6666666666666666,7
Cc1cc(ccc1N=Nc1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,,1,0.4137931034482758,0.5862068965517241,1.0,3
COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,,0,0.65,0.0,0.65,3
c1ccc(cc1)CNc1[nH]cnc2-c1ncn2,,0,0.717948717948718,0.2820512820512821,1.0,3
OC[C@H]1O[C@H](C[C@H]1O)n1cc(Br)c(=O)[nH]c1=O,,0,0.7252973340113453,0.27470266598865467,1.0,17
Br[C@H]1[C@H](Cl)[C@H](Br)[C@@H]([C@H]([C@H]1Br)Br)Br,,,,,1.0,1
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,,0,0.5805847439283556,0.363859700516089,0.9444444444444444,12
CC/C=C/C=C/C=C/C=C/C=C/OC,,1,0.18338557993730406,0.3620689655172414,0.5454545454545454,3
CCc1cccc(c1N)C,,1,0.34118416748446195,0.43659361029331595,0.7777777777777778,4
N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)cccc1,,1,0.0,0.9090909090909091,0.9090909090909091,11
Oc1ccc2c(c1)oc(=O)c1c2oc2c1ccc(c2)O,,0,0.23339262478811096,0.18766000679083641,0.42105263157894735,51
C[C@H](C(=O)Nc1ccccc1)Br,,0,0.5384615384615384,0.46153846153846145,1.0,3
CC(=O)Nc1ccc(cc1)N,,0,0.4473238661615628,0.3708579520202555,0.8181818181818182,7
COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,,0,0.875,0.0,0.875,2
O=CN(c1ccc(cc1)/C=C/c1ccccc1)O,,1,0.0,0.5833333333333334,0.5833333333333334,2
O[C@@H]1C=Cc2c([C@@H]1O)ccc1c2cccc1,,1,0.08809129496989321,0.9119087050301069,1.0,35
COc1cc(N=Nc2ccccc2)ccc1N,,1,0.0,1.0,1.0,2
Cc1ccc2c3c1CCc3c1c(-c3ccccc3C3C1N3)c2,,1,0.0,1.0,1.0,12
CC(=C)C(=O)OC(C)(C)C,,0,0.4203979272965386,0.07960207270346142,0.5,28
Nc1ncn[nH]1,,0,1.0,0.0,1.0,3
Nc1ccc(cc1)/C=C/c1ccc(cc1)C(C)(C)C,,1,0.0,0.6,0.6,3
Nc1c(C)n(n(c1=O)c1ccccc1)C,,1,0.2059620596205962,0.4607046070460704,0.6666666666666666,3
O=CNc1ccc2-c3c(Cc2c1)cccc3,,1,0.0,0.5625,0.5625,2
SCCC(=O)N1[C@@H](CS[C@H]1c1ccccc1O)C(=O)O,,0,1.0,0.0,1.0,3
Nc1cc2c(c3c1cccc3)ccc1c2cccc1,,1,0.04751239801631739,0.9524876019836827,1.0,20
CN(CCCN1c2ccccc2Sc2c1cc(Cl)cc2)C,,0,0.2908781953946906,0.1182127136962185,0.4090909090909091,33
N#N=NCC(Cn1cnc2c1nc(N)nc2Cl)O,,1,0.0,0.6666666666666666,0.6666666666666666,2
O=C1CN=C(c2c(N1)ccc(c2)[N+](=O)[O-])c1ccccc1,,0,0.2744868035190616,0.2709677419354839,0.5454545454545454,2
C[C@H](CCc1ccccc1)NC[C@H](c1ccc(c(c1)C(=O)N)O)O,,0,0.35675506280903296,0.03454928501705403,0.391304347826087,20
Oc1ccc2c(c1N=Nc1ccc(cc1)N=Nc1ccccc1)cccc2,,0,0.5250118439417444,0.4749881560582557,1.0,29
ClCC(=O)Nc1snc2c1cc(Cl)cc2,,1,0.2397540983606557,0.5249517839922854,0.7647058823529411,6
Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,,0,0.5925925925925927,0.0,0.5925925925925926,3
Nc1nc2c(n1C)ccc1c2cncc1,,1,0.0,0.7499999999999999,0.75,5
Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,,0,0.3113835906751438,0.2997275204359673,0.6111111111111112,2
NNc1ccccc1[N+](=O)[O-],,1,0.1309090909090909,0.5963636363636364,0.7272727272727273,5
COc1ccccc1N,,1,0.06484089964439108,0.635159100355609,0.7,10
Clc1ccc(cc1)C(=O)NC(C(=O)O)Cc1cc(O)nc2c1cccc2,,0,0.1970949087558669,0.1558462677147213,0.35294117647058826,33
ONc1oc(c(c1c1ccccc1)c1ccccc1)C(=O)OC,,0,0.631578947368421,0.0,0.631578947368421,2
ClCCCC(=O)N(c1snc2c1cccc2)C,,0,0.4474792827249799,0.28936282253817797,0.7368421052631579,5
BrCC(CCOP(=O)(OCCC(CBr)Br)OCCC(CBr)Br)Br,,1,0.19202703686896697,0.3534275085855784,0.5454545454545454,20
CN(c1ccc(cc1)/N=N/c1ccc(cc1)N(C)C)C,,1,0.22757046926463023,0.7724295307353697,1.0,24
OC1COC2(C1CC(=O)C2(O)Cc1cn(c2c1cccc2)C)O,,1,0.1546236059479554,0.18912639405204462,0.34375,3
O[C@H]1C=Cc2c([C@@H]1O)cc1c3c2ccc2c3c(cc1)ccc2,,1,0.07310825789828569,0.8018917421017142,0.875,36
Nc1ccc2c(c1)cc1c([n+]2C)cccc1.Cl,,1,0.0,0.923076923076923,0.9230769230769231,13
Clc1ccc(c(c1)O)Cl,,0,0.7142857142857143,0.0,0.7142857142857143,4
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(O)c(nc1=O)N,,0,1.0,0.0,1.0,5
CNc1c(C)cc2c(c1N)cccn2,,1,0.07950447033494723,0.3322602355474057,0.4117647058823529,59
COc1c2cc3OCOc3cc2nc2c1cco2,,1,0.13576046274242942,0.7392395372575705,0.875,6
ClC[Si](C=C)(C)C,,,,,0.1,0
CC(CC(=O)Nc1ccc(cc1)O)O,,0,0.31810600239764625,0.30689399760235375,0.625,66
Cn1cc(cc(c1=O)Cl)C(F)(F)F,,0,0.15063819416943372,0.14347945288938985,0.29411764705882354,6
C#CCOCC[n+]1ccccc1/C=N/O,,0,0.34782608695652173,0.0,0.34782608695652173,5
OC(=O)CN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+].O,,0,0.8333333333333334,0.0,0.8333333333333334,2
Ic1cccc(c1)[N+](=O)[O-],,0,0.4045977011494253,0.1954022988505747,0.6,3
NC(=N)c1ccc(cc1)c1cc2c([nH]1)cc(cc2)C(=N)N,,1,0.2866744645296093,0.32871015085500604,0.6153846153846154,22
ClCCN(P1(=O)OCCCN1CCCl)CCCl,,1,0.0,1.0,1.0,3
CO/N=C(/c1csc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)CSC(=O)c1ccco1,,0,0.9705882352941176,0.0,0.9705882352941176,5
Oc1ccc2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-],,1,0.032291043116670116,0.96770895688333,1.0,28
Clc1cc2c(c3c1cccc3)ccc1c2cccc1,,1,0.21428571428571427,0.45238095238095233,0.6666666666666666,3
OCc1ccco1,,1,0.2041288059939423,0.24031563845050213,0.4444444444444444,7
OC1C=Cc2c(C1O)c1cccnc1cc2,,1,0.12125182703047051,0.4696572638786204,0.5909090909090909,125
CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)C)cccc2,,1,0.0,0.7391304347826086,0.7391304347826086,4
CCCCC=O,,0,0.8571428571428571,0.0,0.8571428571428571,3
OCc1ccc2c(c1)c(CO)c1c(n2)c2ccccc2cc1,,1,0.1601197734183272,0.6634096383463788,0.8235294117647058,6
Nc1ccc(cc1)/N=N/c1ccccc1,,1,0.088388911209321,0.9116110887906789,1.0,9
C/C(=C\C=O)/Cl,,1,0.037914691943127965,0.24779959377115776,0.2857142857142857,7
CC(OC(=O)N[C@@H](C(=O)N[C@@H](c1nc2c(s1)cc(cc2)F)C)C(C)C)C,,0,0.6255572545824142,0.12444274541758582,0.75,8
O=NN(CCCC(=O)c1cccnc1)C,,1,0.16481517298275222,0.19882119065361142,0.36363636363636365,15
CCCCSCC[C@@H](C(=O)O)N,,0,1.0,0.0,1.0,2
COc1nsc2c1cccc2[N+](=O)[O-],,1,0.0,0.6470588235294118,0.6470588235294118,5