path: root/models/mutagenicity-mp2d/crossvalidation/4/test-prediction.csv

Canonical SMILES,Experimental,Prediction,p-inactive,p-active,Max Simimilarity,Nr. Neighbors
ClCCN(C(=O)NC1CCC(CC1)C)N=O,,1,0.0,1.0,1.0,2
C=CC(=O)OCC(C)(C)C,,0,0.6027777777777777,0.175,0.7777777777777778,4
CCCC/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,,1,0.0,0.6470588235294118,0.6470588235294118,6
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
O=N(=O)c1cc(ccc1C(=O)O)S(=O)(=O)C,,0,0.5362998256334318,0.13036684103323481,0.6666666666666666,16
Cc1cnc2c(n1)c1nc(n(c1c(c2)C)C)N,,1,0.0,1.0,1.0,14
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc(cc1)C(O)C,,0,0.6666666666666666,0.0,0.6666666666666666,4
CN[C@H](Cc1ccccc1)C,,0,0.28974258993875784,0.21025741006124218,0.5,31
OC(=O)c1ncc(cc1Cl)C(F)(F)F,,0,0.3261061934737283,0.08565851240862465,0.4117647058823529,18
[O-][N+](=O)c1cncn1C,,1,0.07666079735406935,0.38487766418439223,0.46153846153846156,16
OC(=O)C(CSC(=C(Cl)Cl)Cl)N,,1,0.0,1.0,1.0,4
OC(=O)[C@H](Cc1c[nH]c2c1cc(O)cc2)N,,0,0.5555555555555556,0.0,0.5555555555555556,2
CC(N(C(=O)NC(C)(C)C)C(=O)Nc1ccccc1)C,,0,0.5882352941176471,0.0,0.5882352941176471,21
O=S1(=O)CCCO1,,1,0.0,0.6250000000000001,0.625,5
Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,,0,0.34653731598990845,0.046319826867234355,0.39285714285714285,15
CCCCCCC(=O)OC1(C#C)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12,,0,1.0,0.0,1.0,8
Nc1ccc2c(c1)oc1c2cccc1,,0,0.4022657054582905,0.19773429454170957,0.6,3
O=NN(C(=O)N)CCCC(=O)O,,1,0.0,0.6153846153846154,0.6153846153846154,2
[O-][N+](=O)NC,,,,,0.25,1
[O-][N+](=O)c1ccc2c(c1)nc[nH]2,,1,0.1372299872935197,0.5900427399792076,0.7272727272727273,5
OCOC(C)(C)C,,0,0.2019446522064323,0.08376963350785341,0.2857142857142857,3
COc1cc(OC)c2c(c1)OC1C2C=CO1,,1,0.03847060910078486,0.3990293908992151,0.4375,30
COC(=O)c1ccc(cc1)C,,0,0.6666666666666666,0.0,0.6666666666666666,2
O=[P@@]1(OCc2c(O1)cccc2)Oc1ccccc1,,0,0.7631709594313814,0.2368290405686185,1.0,15
OC(=O)[C@@H](Cc1c[nH]c2c1cccc2)N,,0,0.5625,0.0,0.5625,2
CCCCC(=O)Nc1snc2c1cc(Cl)cc2,,0,0.43547249647390696,0.2145275035260931,0.65,6
Nc1[nH]cc2-c(n1)ncn2,,1,0.4771680195129768,0.5228319804870232,1.0,21
O1CCOCCOCCOCCOCC1,,0,1.0,0.0,1.0,3
C/C(=C/COC(=O)C)/CCC=C(C)C,,0,0.4718648461433374,0.028135153856662574,0.5,21
ONc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,,1,0.24587299153711956,0.39698415132002335,0.6428571428571429,43
O=C(C(Br)(C)C)NCc1ccccc1,,1,0.15244142538574362,0.30909703615271794,0.46153846153846156,32
O=C(Nc1ccc(cc1)C)CC(=O)C,,0,0.6923076923076923,0.0,0.6923076923076923,3
CCOP(=S)(S[C@@H]1OCCO[C@H]1SP(=S)(OCC)OCC)OCC,,0,0.45454545454545453,0.0,0.45454545454545453,5
CCOCn1cc(F)c(=O)n(c1=O)C(=O)c1cccc(c1)C(=O)Oc1nc(ccc1C#N)OC(=O)c1ccccc1,,,,,0.7714285714285715,1
[O-][N+](=O)c1cc(C)c(c(c1)[N+](=O)[O-])C,,1,0.0,0.6363636363636364,0.6363636363636364,6
CCOCCOCC,,0,1.0,0.0,1.0,3
ClC([C@@H](c1ccccc1Cl)c1ccc(cc1)Cl)Cl,,0,0.28324643389016496,0.10136895072521972,0.38461538461538464,70
FS(=O)(=O)F,,,,,,0
CCC(=O)C=C,,1,0.1802575107296137,0.24831391784181486,0.42857142857142855,4
ClCc1ccc(cc1)Cl,,0,0.35873002894298267,0.2126985424855887,0.5714285714285714,123
[O-][N+](=C1CCCC1)[O-],,,,,0.2857142857142857,1
[O-][N+](=O)c1ccc2c(c1)cccc2C,,1,0.0487826005796472,0.9512173994203528,1.0,37
CO/N=C(\c1ccccc1COc1ccc(cc1C)O)/C(=O)O,,0,0.9047619047619048,0.0,0.9047619047619048,5
OC1=C(O)c2nc3c(cc2C24C1(CCCC4)O2)ccc1c3cccc1,,1,0.06437701912803329,0.20835025359923942,0.2727272727272727,17
c1ccc(cc1)c1ccc(cc1)c1ccccc1,,1,0.26973684210526316,0.7302631578947368,1.0,22
[O-][N+](=O)c1ccc2c(c1)s[nH]c2=O,,0,0.31875,0.28125,0.6,2
ClCCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,,1,0.18103635742318963,0.6189636425768104,0.8,10
COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,,0,0.7407407407407408,0.0,0.7407407407407407,2
OCCN1CC1,,0,0.7142857142857143,0.0,0.7142857142857143,2
OCC(=O)O,,0,0.2857142857142857,0.0,0.2857142857142857,3
OCc1ccc2c3c1-c1ccccc1-c3ccc2,,1,0.4031701393327368,0.5968298606672632,1.0,14
Nc1nc2c(n1C)ccc1c2cncc1,,1,0.0,0.75,0.75,4
OC(=O)/C=C/C(C(c1ccc(cc1)Cl)(Cn1cncn1)O)C,,0,0.431990868819887,0.012453575624557421,0.4444444444444444,26
Oc1cc2ccccc2c2c1cccc2,,1,0.22077982194014267,0.7792201780598573,1.0,23
COc1cc(OC)nc(n1)n1c(=O)[nH]c(=O)c2c1nc(cc2)C(F)(F)F,,0,0.25,0.0,0.25,3
CNc1nc2c(n1C)ccc1c2cccn1,,1,0.0,0.7058823529411765,0.7058823529411765,6
CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,,1,0.0,0.75,0.75,3
OCC1OC(CC1O)n1cc(Br)c(=O)[nH]c1=O,,0,0.474141441446623,0.175858558553377,0.65,18
CCOc1ccc(cc1[N+](=O)[O-])NC(=O)C,,1,0.22844695769675827,0.43821970896990836,0.6666666666666666,102
CCNC(=O)CC[C@@H](C(=O)O)N,,0,0.56728438918672,0.43271561081327997,1.0,46
COC(=O)[C@H]1c2cc3C(=O)c4cccc(c4C(=O)c3c(c2[C@@H](C[C@@]1(O)CC)O)O)O,,1,0.0,0.6216216216216216,0.6216216216216216,7
C[n+]1ccc(cc1)c1cc[n+](cc1)C,,0,0.3917525773195877,0.10824742268041238,0.5,4
Cc1ccc(c(c1)S(=O)(=O)O)N,,1,0.18005879470847622,0.35840274375306214,0.5384615384615384,3
ClCc1ccccc1[N+](=O)[O-],,0,0.34377349035329496,0.2716111250313205,0.6153846153846154,7
OS(=O)(=O)c1ccc(cc1)NN=Nc1ccc(cc1)S(=O)(=O)O,,1,0.0,0.5384615384615384,0.5384615384615384,2
OC1C2OC2c2c(C1O)ccc1c2c(C)ccc1C,,1,0.1791895305937219,0.6541438027396115,0.8333333333333334,27
O=NN1CC[C@@H]([C@H](C1)Br)Br,,1,0.0,0.4,0.4,51
ClCCNC(=O)Sc1[nH]cnc2-c1ncn2,,1,0.05246012314810604,0.32253987685189395,0.375,12
OC1C2OC2c2c(C1O)ccc1c2cc2ccccc2c1C,,1,0.11470819118672557,0.8852918088132744,1.0,35
CN(C1Cc2cccc3c2c(C1)ccc3)C,,1,0.24880382775119617,0.6602870813397129,0.9090909090909091,3
CN(c1ccc(cc1)/N=N/c1ccccc1)CCC#N,,1,0.0,1.0,1.0,4
Cc1c(C)cccc1C,,0,0.8,0.0,0.8,3
[O-][N+](=O)c1ccccc1O,,0,0.3752638266413227,0.35200890063140466,0.7272727272727273,20
COc1ccccc1NC(=O)c1csc(c1)[N+](=O)[O-],,1,0.0,0.7619047619047619,0.7619047619047619,19
CC(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,,1,0.0,0.875,0.875,13
CC(=O)N[C@H](C(=O)O)CSCCCl,,1,0.37026093074931776,0.6297390692506821,1.0,31
ClC1=C(Cl)C(=O)OC1,,1,0.0,0.4166666666666667,0.4166666666666667,10
O=C(NS(=O)(=O)c1ccccc1Cl)NC(=N)/N=C(/O)\N,,0,0.3461538461538461,0.0,0.34615384615384615,6
OC(=O)[C@H]([C@H](C(=O)O)CC(=O)O)CC(=O)O,,0,0.6666666666666666,0.0,0.6666666666666666,2
CC(=O)Nc1ccc(cc1)O,,0,0.44431499617723097,0.3738668220045874,0.8181818181818182,6
Nc1cc(N)c(cc1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O)/N=N/c1ccc(cc1)S(=O)(=O)O,,1,0.0,1.0,1.0,4
Clc1cccc(c1NC1=NCCN1)Cl,,0,0.19882940401694796,0.08688488169733771,0.2857142857142857,7
C/C(=N\O)/CC,,,,,1.0,1
COCCl,,,,,,0
ClCCN(P1(=O)OCCCN1CCCl)CCCl,,1,0.0,1.0,1.0,3
Clc1c(Cl)c(Cl)c(c2c1cccc2)Cl,,1,0.21995731406306113,0.2800426859369389,0.5,58
C=CC1CC2CC1C=C2,,0,1.0,0.0,1.0,3
BrCC(COP(=O)(OCC(CBr)Br)O)Br,,1,0.0,1.0,1.0,2
C=C=O,,,,,,0
CCCCOC(=O)c1ccccc1N,,0,0.6666666666666666,0.0,0.6666666666666666,11
C1OCCO1,,0,0.31111111111111106,0.0888888888888889,0.4,6
Oc1ccc(cc1)Cc1ccccc1O,,0,0.3673136409740003,0.24807097441061507,0.6153846153846154,163
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,,1,0.1659997713501772,0.2090002286498228,0.375,4
COc1c2N(C)C3C(c2cc(c1OC)Cl)(O)C(C12N3C(=O)C(C)(SS1)N(C2=O)C)O,,,,,1.0,1
CCCCN(CC)CC,,0,0.7142857142857143,0.0,0.7142857142857143,2
ClCCCN(C)C,,0,0.22961946710953857,0.14538053289046138,0.375,8
CCCC[C@H](COC(=O)c1ccc(c(c1)[N+](=O)[O-])N(C)C)CC,,0,0.55,0.0,0.55,2
[O-][N+](=O)c1cccc2c1snc2,,1,0.0,0.5714285714285714,0.5714285714285714,3
Cc1cccc(c1N)C,,1,0.0,0.6666666666666666,0.6666666666666666,3
NC(=N)NC(=O)c1nc(Cl)c(nc1N)N.Cl,,,,,0.9285714285714286,1
c1ccc2c(c1)c1ccc3c(c1cc2)cccn3,,1,0.0,1.0,1.0,18
OC(=O)c1ccc(c(c1)N)C,,1,0.2790697674418604,0.29235880398671094,0.5714285714285714,2
CC(=O)Nc1ccc(cc1)C(=O)O,,0,0.2744868035190616,0.2709677419354839,0.5454545454545454,2
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NO,,1,0.26893460521779106,0.4128835766003907,0.6818181818181818,5
OC(=O)C(c1cc(ccc1O)OS(=O)(=O)C)(C)C,,0,0.2367331225720652,0.06761470351489134,0.30434782608695654,4
Nc1nc(N)c2c(n1)nc(c(n2)c1ccccc1)N,,1,0.1939440473975511,0.2766441878965666,0.47058823529411764,17
C[n+]1ccsc1/N=N/c1c(c2ccccc2)n(c2c1cccc2)C.Cl,,1,0.0,0.9444444444444443,0.9444444444444444,15
[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1c1ccccc1c1c3c(cc2)ccc1,,1,0.03566152779511675,0.88100513887155,0.9166666666666666,79
O=NN(CCCC(c1cccnc1)O)C,,1,0.11574596094000691,0.3579382495863089,0.47368421052631576,26
Oc1ccccc1c1ccccc1O,,1,0.13297217434129524,0.8670278256587047,1.0,9
Clc1cc2S/C(=C/3\Sc4c(C3=O)c(C)cc(c4)Cl)/C(=O)c2c(c1)C,,0,0.11764705882352941,0.11764705882352941,0.23529411764705882,2
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,,0,0.777831333762136,0.22216866623786413,1.0,7
O=NN1CCC=CC1,,1,0.0,0.2727272727272727,0.2727272727272727,3
O=C1CCCc2c1c(=O)c1c(o2)c(COCC(F)(F)F)c(cc1)S(=O)(=O)C,,0,0.32258064516129037,0.0,0.3225806451612903,3
OCc1ccc(cc1)Br,,0,0.38117914936751984,0.11882085063248017,0.5,53
O[C@@H](C1/C(=C/c2ccc(cc2)Cl)/[C@@H](CC1(C)C)O)Cn1cncn1,,0,0.48148148148148145,0.0,0.48148148148148145,22
ClC[C@@]12[C@H](Cl)[C@@H]([C@H]([C@]2(CCl)C(Cl)Cl)CC1(Cl)Cl)Cl,,0,0.7142857142857143,0.0,0.7142857142857143,4
NC(=O)Nc1cc(ccc1O)C(CNC(C)(C)C)O,,0,0.8439798832059108,0.10046456123853369,0.9444444444444444,16
COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1CCCC2)C,,1,0.0,0.6956521739130435,0.6956521739130435,2
BrCc1ccccc1[N+](=O)[O-],,0,0.4399899774492608,0.17539463793535456,0.6153846153846154,7
c1ccc2-c3c(Cc2c1)ccc1c3c2ccccc2cc1,,1,0.0821681197565389,0.7360136984252793,0.8181818181818182,19
[O-][N+](=O)c1oc(c(c1Cl)Cl)C(=O)C,,1,0.08659035987671293,0.5800763067899537,0.6666666666666666,11
NS(=O)(=O)c1ncn[nH]1,,0,0.38461538461538464,0.0,0.38461538461538464,2
O=NN(CC(=O)C)C,,1,0.018838902015508793,0.44269955952295276,0.46153846153846156,18
Cc1cccc2c1-c1cc3ccccc3cc1C1C2O1,,1,0.08858780237059143,0.6806429668601779,0.7692307692307693,41
OC(=O)C1=CC2=CCC3C(C2(CC1)C)CCC1(C3CCC1C(=O)NC(C)(C)C)C,,0,0.9197333256398225,0.0802666743601776,1.0,8
Cc1ccc2c(c1)ccc(c2)[N+](=O)[O-],,1,0.08097436182637228,0.9190256381736277,1.0,22
OC(=O)O.[Ca+2],,0,0.6666666666666666,0.0,0.6666666666666666,4
Nc1nc(C)c2c(c1C)[nH]c1c2cccc1,,1,0.08570474195364479,0.5613540815757669,0.6470588235294118,148
O[C@H](C(=O)c1ccccc1)c1ccccc1,,0,0.3443388851794163,0.15566111482058367,0.5,30
Clc1ccc(cc1)[C@@H]1OC(=O)[C@@](C1)(Cn1cncn1)c1ccccc1,,0,1.0,0.0,1.0,25
Fc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)C(=O)O,,0,0.7727272727272728,0.0,0.7727272727272727,6
COC(=O)c1csc(c1S(=O)(=O)N)C,,0,0.3100543470273734,0.02327898630595995,0.3333333333333333,12
C=C1CCC2CC1C2(C)C,,0,0.35714285714285715,0.0,0.35714285714285715,5
CCCON=O,,1,0.0,0.625,0.625,2
Clc1ccc(c(c1)Cl)N,,0,0.413625304136253,0.2530413625304136,0.6666666666666666,5
NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,,0,0.4615991556770938,0.3076316135536755,0.7692307692307693,12
Oc1ccnc2c1cccc2,,1,0.23151629384347297,0.5184837061565271,0.75,223
CCCC/C=C/C=C/C=C/C=C/C=C/OCC(CO)O,,1,0.0,0.6470588235294118,0.6470588235294118,6
Cc1ccc(cc1)[N+](=O)[O-],,1,0.1435269690711071,0.6564730309288931,0.8,26
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,,0,0.5454545454545454,0.0,0.5454545454545454,7
OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1,,1,0.08039388294061046,0.6071061170593894,0.6875,8
OC1=CC(=O)C1=O.[Na+],,0,0.8000000000000002,0.0,0.8,3
N#Cc1ccccc1C#N,,0,0.6666666666666666,0.0,0.6666666666666666,2
O=C(Nc1n(C)nc(c1C(=O)c1ccccc1F)C)CNCCCN1CCCC[C@H]1C,,,,,0.36363636363636365,1
CC(=O)ON(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C,,1,0.17162650160904527,0.4950401650576214,0.6666666666666666,7
Nc1ccc2c(c1)[n+](C)c1c(c2)ccc(c1)N,,1,0.0,0.8333333333333334,0.8333333333333334,7
ONc1nc(N)nc2c1nc[nH]2,,1,0.0,0.6153846153846154,0.6153846153846154,2
O=C1c2ccccc2Cc2c1cccc2,,1,0.22645527836345955,0.37354472163654046,0.6,89
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)OC(=O)C)[N@@]2N1C(=O)c2c(C1=O)cccc2)C)C,,1,0.4549515736526549,0.5450484263473452,1.0,27
C=CC(=O)OCCCCCC(C)C,,0,0.7272727272727273,0.0,0.7272727272727273,7
CC(CN(CC(C)C)N)C,,0,0.2857142857142857,0.0,0.2857142857142857,4
Nc1ccc(cc1)CCc1ccc(cc1)N,,1,0.0,0.8571428571428571,0.8571428571428571,2
O=C(c1ccccc1)ON=C1C=CC(=NOC(=O)c2ccccc2)C=C1,,0,0.2873634921330281,0.07627287150333557,0.36363636363636365,18
Clc1cnc2c(c1)cccc2,,1,0.16504020140798936,0.33495979859201064,0.5,205
O=C1NC(=O)C(=C(Cl)Cl)C1,,1,0.0,0.46153846153846156,0.46153846153846156,2
CC(Cc1ccc(cc1)C(C)(C)C)CN1C[C@H](C)O[C@@H](C1)C,,0,0.5882352941176471,0.0,0.5882352941176471,8
OC(C(F)(F)F)C(F)(F)F,,,,,,0
OCCN(C(C)(C)C)CCO,,0,0.3239246079060809,0.051075392093919106,0.375,9
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
CC(OC(=O)C[C@](C(=O)O)(CC(=O)O)O)C,,0,0.42006894505587655,0.07993105494412342,0.5,11
CC(c1ccccc1)(OOC(c1ccccc1)(C)C)C,,1,0.25715500650305784,0.3678449934969421,0.625,42
Cl[Cu]Cl,,,,,,0
OP(=O)(O)O.COc1ccc2c3c1O[C@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C,,0,0.8799999999999999,0.0,0.88,3
N#Cc1ccc(cc1)CC(=O)c1cccc(c1)C(F)(F)F,,0,0.27964285155544377,0.10745392263810462,0.3870967741935484,52
Nc1cc(N)c(cc1N=Nc1cccnc1)C,,1,0.0,0.5882352941176471,0.5882352941176471,4
OC1CCCc2c1c([N+](=O)[O-])c1c3c2ccc2c3c(cc1)ccc2,,1,0.1069770939468013,0.6152451282754209,0.7222222222222222,8
O=C(OC(C)(C)C)/C=C/c1ccc(o1)[N+](=O)[O-],,1,0.0,0.7058823529411765,0.7058823529411765,6
ClC(=C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl,,0,0.25561147126098843,0.11938852873901162,0.375,82
OS(=O)(=O)c1ccc2c(c1)c(/N=N/c1ccc(c(c1)C(=O)O)O)ccc2/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O,,0,0.5998424144283176,0.4001575855716824,1.0,14
OC/C=C(\CCC=C(C)C)/C,,0,1.0,0.0,1.0,3
CCc1ccc(cc1)C(c1ccc(cc1)CC)C(Cl)Cl,,0,0.31006944444444445,0.134375,0.4444444444444444,12
CCCCCCC(COc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)OCC(CCCCCC)CCCC)CCCC,,0,0.2967340084300875,0.08788137618529715,0.38461538461538464,70
Oc1ccc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2,,1,0.11065138977296839,0.8893486102270316,1.0,32
OC(=O)c1cc(Cl)cc(c1)Cl,,0,0.6,0.0,0.6,2
CCCCCN(CCCCC)CCCCC,,0,0.8333333333333334,0.0,0.8333333333333334,3
NNCCO,,0,0.24589127686472817,0.03982300884955752,0.2857142857142857,7
Cc1ccc(cc1)Cl,,0,0.29528305466051985,0.20471694533948015,0.5,250
COc1c(O)cc2c3c1-c1ccccc1C[C@H]3N(CC2)C,,1,0.12329685056957784,0.8767031494304223,1.0,7
ClC(=C[C@H]1[C@@H](C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,,1,0.17045454545454547,0.5438311688311689,0.7142857142857143,4
Nc1ccc2c(c1)scn2,,1,0.0,0.5833333333333334,0.5833333333333334,2
O=c1oc2cccc3c2c2c1cc1ccccc1c2cc3,,0,0.5024038461538461,0.34375,0.8461538461538461,2
O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C,,0,0.7007235890014472,0.19927641099855284,0.9,10
OC(=O)[C@@H](CCl)Cl,,0,0.8718861209964411,0.1281138790035587,1.0,5
BrC[C@H]([C@H](O[P@](=O)(O[C@@H]([C@@H](CBr)Br)C)O[C@@H]([C@@H](CBr)Br)C)C)Br,,1,0.23460223417904333,0.7653977658209568,1.0,15
c1ccc2c(c1)c1Cc3ccc4c(c3Cc1cc2)cccc4,,0,0.46487867177522346,0.3128991060025543,0.7777777777777778,3
c1ccc2c(c1)[nH]cc2,,1,0.1834851303360472,0.6915148696639528,0.875,18
CCOC(=O)N,,1,0.09950920654786159,0.3449352378965828,0.4444444444444444,13
CC(=O)N,,1,0.10172026925953627,0.18399401645474944,0.2857142857142857,12
COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)OC1CC(O)C(C(O1)C)OC1CCC(=O)C(O1)C)O)C(=O)c1c(C3=O)cccc1O,,1,0.0,0.7777777777777778,0.7777777777777778,8
ClCC(=O)c1ccccc1,,0,0.2639270397168206,0.19761142182164096,0.46153846153846156,31
CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,,0,0.41243868511604065,0.08756131488395928,0.5,4
FC(Cl)(Cl)Cl,,,,,,0
Sc1ncnc2c1[nH]cn2.O,,1,0.0,0.8888888888888888,0.8888888888888888,2
Br/C=C(/c1ccc(cc1Cl)Cl)\OP(=O)(OC)OC,,0,1.0,0.0,1.0,4
CNC(=O)ONC(=O)NC,,0,0.290780292115151,0.209219707884849,0.5,12
CC(=O)Nc1cc2Cc3c(-c2cc1OC(=O)C)cccc3,,0,0.5585742421045228,0.15571147218119152,0.7142857142857143,4
N#CC(N=NC(C#N)(C)C)(C)C,,,,,1.0,1
Clc1cccc(c1O)Cl,,0,0.625,0.0,0.625,2
OC(=O)[C@H](O)C.CCOc1ccc2c(c1)c(N)c1c(n2)cc(cc1)N,,1,0.08820416355211075,0.6737005983526511,0.7619047619047619,67
ONc1ccc(cc1)c1ccc(cc1)C(C)(C)C,,1,0.21306160519116088,0.3323929402633845,0.5454545454545454,51
Fc1cccc2c1ccc1c2nccc1,,1,0.06777464685423683,0.7783791992996092,0.8461538461538461,12
Clc1cc2NC=NS(=O)(=O)c2cc1S(=O)(=O)N,,0,0.42857142857142855,0.0,0.42857142857142855,5
NCCC[C@H](Nc1cc(OC)cc2c1nccc2)C,,1,0.0,0.8636363636363638,0.8636363636363636,2
OC(=O)c1c(Cl)nn(c1S(=O)(=O)N)C,,0,0.2727272727272727,0.0,0.2727272727272727,4
ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl,,0,0.30739843071617007,0.14714702382928452,0.45454545454545453,76
C[C@H](CCc1ccccc1)NC[C@H](c1ccc(c(c1)C(=O)N)O)O,,0,0.35302593479624994,0.038278413029837005,0.391304347826087,18
Cc1c2cnccc2c(c2c1c1ccccc1[nH]2)C,,1,0.23219852849482478,0.4678014715051752,0.7,3
CCCCC(C(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CC(CCCCCCC(C(N)C)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C,,0,0.9629629629629628,0.0,0.9629629629629629,3
Oc1cc(Cl)c(c(c1)Cl)Cl,,0,0.625,0.0,0.625,2
[O-][N+](=O)c1nc2c([nH]1)cccc2,,1,0.14598557672858922,0.4373477566047442,0.5833333333333334,81
OC(=O)Cc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,,0,0.6666666666666666,0.0,0.6666666666666666,4
OCC(N[C@@H]1C[C@](O)(CO)[C@@H]([C@H]([C@@H]1O)O)O)CO,,1,0.0,0.25,0.25,2
[O-][N+](=O)c1ccc(o1)C(=O)OC,,1,0.014604396165718153,0.4559838391283995,0.47058823529411764,66
OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,,1,0.13957898158567872,0.1404210184143213,0.28,10
ONc1ccc(cc1)C,,1,0.0,0.7777777777777777,0.7777777777777778,4
O=C1C(=O)C=C(c2c1cccc2)S(=O)(=O)O,,1,0.14038309907642,0.3262835675902467,0.4666666666666667,17
CCCSSCC=C,,,,,,0
Fc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],,1,0.0,0.8888888888888888,0.8888888888888888,19
CCc1cccc2c1[nH]c1c2CCO[C@@]1(C)CC,,0,1.0,0.0,1.0,4
Clc1ccccc1C(C(C1(Cl)CC1)(Cn1cncn1)O)O,,0,0.7083333333333334,0.0,0.7083333333333334,30
OCCN(CCO)CCO,,0,0.6666666666666666,0.0,0.6666666666666666,2
COc1cccc2c1C(=O)c1c(C2=O)cccc1,,1,0.0,0.7142857142857143,0.7142857142857143,6
CCOc1snc(n1)C(Cl)(Cl)Cl,,,,,0.3333333333333333,1
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,,0,0.7708333333333333,0.0,0.7708333333333334,2
NC(=O)CBr,,0,0.17056650601714232,0.1294334939828576,0.3,11
CCCOC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],,1,0.0,0.8333333333333334,0.8333333333333334,6
CC(=O)OC(=O)C,,0,0.35676888556469705,0.07180254300673149,0.42857142857142855,9
[O-][N+](=O)c1nccn1C,,1,0.07917428522125329,0.3583257147787467,0.4375,9
Clc1ccccc1,,0,0.8,0.0,0.8,4
ON(c1ccc(cc1)Br)C(=O)C,,0,0.48418972332015814,0.15217391304347827,0.6363636363636364,4
ClCCN(CCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl)CC,,1,0.0,0.9642857142857143,0.9642857142857143,10
c1ccc2c(c1)nccn2,,1,0.19414803877523568,0.3772805326533357,0.5714285714285714,74
Oc1c2c(ccc3c2OCCO3)nc2c1cccc2,,1,0.15489587791494464,0.41653269351362676,0.5714285714285714,134
CN1CCN=N1,,,,,,0
C[n+]1c2ccccc2cc2c1cccc2N.Cl,,1,0.0,0.923076923076923,0.9230769230769231,9
FC(COc1nc(N)nc(n1)N)(F)F,,0,0.75,0.0,0.75,2
[O-][N+](=O)c1cccc2c1cccc2[N+](=O)[O-],,1,0.0449042158511068,0.843984673037782,0.8888888888888888,83
Cc1c2ccccc2c(c2c1cccc2)C,,1,0.10131213283146305,0.6129735814542513,0.7142857142857143,13
COP(=O)(N1CCOCC1)OC,,,,,,0
COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O)C[C@](C2)(O)C(=O)C,,1,0.0,0.8695652173913043,0.8695652173913043,12
CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,,1,0.10459656752506026,0.17318121025271754,0.2777777777777778,21
CC(C(C)C)C,,0,0.32195121951219513,0.1780487804878049,0.5,7
NC(=O)N,,1,0.1575317604355717,0.24246823956442837,0.4,10
COc1nsc2c1cc(N)cc2,,1,0.0,0.7142857142857143,0.7142857142857143,2
C[n+]1ccc(cc1)c1ccccc1,,1,0.10478928040496663,0.3497561741404879,0.45454545454545453,433
CCC[C@](COC(=O)N)(COC(=O)NC(C)C)C,,,,,,0
C[C@H]([C@H]1C(=O)N2[C@H]1SC(=C2C(=O)O)[C@H]1CCCO1)O.[Na+],,,,,0.9473684210526315,1
[O-][N+](=O)c1ccc2c3c1c1CCCCc1c1c3c(cc2)ccc1[N+](=O)[O-],,1,0.08212808047783818,0.7750147766650188,0.8571428571428571,18
O=C1OC2(c3c1cccc3)c1cc(I)c(c(c1Oc1c2cc(I)c(c1I)O)I)O,,0,0.5454545454545454,0.0,0.5454545454545454,2
[O-][N+](=O)c1cc(O)c(c(c1)[N+](=O)[O-])C,,1,0.11518123904843877,0.4681520942848946,0.5833333333333334,355
COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O,,1,0.0,0.5217391304347826,0.5217391304347826,2
O=C1c2ccccc2C(=O)C1(O)O,,0,0.2126711226381041,0.09502118505420366,0.3076923076923077,9
COc1ccc(cc1)OC,,0,0.3466666666666666,0.32,0.6666666666666666,4
CC(CCCC(C1CCC2C1(C)CCC1C2CC2C3(C1(C)CCC(C3)Cl)N2N1C(=O)c2c(C1=O)cccc2)C)C,,1,0.2645482347696076,0.3917017652303924,0.65625,20
BrCc1c2ccc3c4c2c2c5c1cccc5ccc2cc4ccc3,,1,0.0,0.8888888888888888,0.8888888888888888,8
COc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)CCO3,,0,0.9189215086496009,0.08107849135039913,1.0,8
O=C(c1ccccc1N)OC/C=C/c1ccccc1,,0,0.6666666666666666,0.0,0.6666666666666666,2
OC(=O)CCC(C1CCC2C1(C)CCC1C2C(=O)CC2C1(C)CCC(=O)C2)C,,0,0.64,0.0,0.64,3
CNc1ccc(cc1)O,,1,0.0,0.7,0.7,2
[O-][N+](=O)c1c(Cl)c(Cl)c2c(c1Cl)Oc1c(O2)c(Cl)c(cc1)Cl,,1,0.20871053738672496,0.25795612927994177,0.4666666666666667,53
OC1C(O)C2OC32c2c1cccc2-c1c3cc2c(c1)cccc2,,1,0.07770857037005788,0.4005522991951595,0.4782608695652174,258
CC(=O)OC1(CCC2C1(C)CCC1C2C2CC2(C2=CC(=O)C3C(C12C)C3)Cl)C(=O)C,,0,0.5714285714285714,0.0,0.5714285714285714,4
[O-][N+](=O)CCO,,0,0.22970047711609823,0.14529952288390172,0.375,16
CCN(Cc1cc(ccc1O)Nc1ccnc2c1ccc(c2)Cl)CC,,1,0.0958121561086533,0.29128461808489503,0.3870967741935484,33
Cc1cc(C)cc(c1)N=Nc1c(O)ccc2c1cccc2,,1,0.38034133893182276,0.6196586610681774,1.0,14
N#Cc1cccc2c1cccc2[N+](=O)[O-],,1,0.16571428571428573,0.40571428571428575,0.5714285714285714,7
CC(=O)Nc1cc(O)c2c3c1ccc1c3c(cc2)ccc1,,1,0.0,0.7499999999999999,0.75,6
CC(C1CCC2(CC1)OC2)(C)C,,0,0.7819791380730168,0.21802086192698322,1.0,16
N#C/C(=C\C=C\c1ccccc1)/c1ccc(cc1)F,,1,0.294792784906651,0.3302072150933489,0.625,22
CCCCOC(=O)C,,0,0.6666666666666666,0.0,0.6666666666666666,3
OCC(=O)C1(O)CC(OC2CC(N)CC(O2)C)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC,,1,0.09146592847467304,0.908534071525327,1.0,20
[O-][N+](=O)c1cc(N=[N+](c2cc(cc(c2C)[N+](=O)[O-])[N+](=O)[O-])[O-])c(c(c1)[N+](=O)[O-])C,,0,0.4510173323285606,0.3267604454492172,0.7777777777777778,5
Clc1ccc2c(c1)nsc2N,,0,0.3626115283373081,0.32969616397038415,0.6923076923076923,37
C1CCc2c(C1)cccc2,,0,0.3325680186541185,0.16743198134588147,0.5,75
Oc1ccc(cc1)OP1(Oc2ccc(cc2)O)NP(Oc2ccc(cc2)O)(Oc2ccc(cc2)O)NP(N1)(Oc1ccc(cc1)O)Oc1ccc(cc1)O,,0,0.29764980964818377,0.13092161892324475,0.42857142857142855,59
O=C1C[C@H]2C([C@]1(C)CC2)(C)C,,0,0.42857142857142855,0.0,0.42857142857142855,14
CCCCCCCC/C=C\CCCCCCCCN,,0,0.5522598870056497,0.11440677966101695,0.6666666666666666,5
COc1c(OC)ccc2c1C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1cc1OCOc1c2,,1,0.18054965736426679,0.2710632458615397,0.45161290322580644,31
Oc1ccc2c(c1)c1c(cc2)ccc2c1ccn2C,,1,0.09799178521560248,0.4020082147843975,0.5,166
CCC([N+](=O)[O-])CC,,0,0.625,0.0,0.625,2
CCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCC,,0,0.6666666666666666,0.0,0.6666666666666666,4
Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1cc(O)c(c(c1)O)O.Cl,,1,0.2172255072352953,0.3065840165742285,0.5238095238095238,29
N#Cc1ccc(cc1)C(=O)O,,0,0.33700240540634313,0.16299759459365692,0.5,69
Oc1ccc2c(n1)ccc1c2nc(n1C)N,,1,0.0,0.6111111111111112,0.6111111111111112,2
COc1cc2c3CCC(=O)c3cc(c2c2c1cccc2)C,,1,0.0,0.7,0.7,6
[O-][N+](=O)c1ccc(c(c1)S(=O)(=O)O)C,,0,0.5625,0.0,0.5625,2
OC(=O)CC(=O)O,,,,,0.2222222222222222,1
CN(c1ccc(cc1)/N=N/c1cccnc1)C,,0,0.4360511291798888,0.23061553748677785,0.6666666666666666,8
Nc1ccc(c(c1)[N+](=O)[O-])C,,1,0.04798312681254944,0.7020168731874507,0.75,17
O=C1C(=C(Cl)C(=O)c2c1cccc2)Cl,,1,0.24878935900296306,0.2966651864515824,0.5454545454545454,29
[O-][N+](=O)c1ccc2c(c1)nc1c(n2)c(ccc1)[N+](=O)[O-],,1,0.11646388249479339,0.71686945083854,0.8333333333333334,8
CC(=O)Nc1ccc(cc1)C(=O)[C@@H]1O[C@H]1c1ccccc1,,0,0.634999379883418,0.3650006201165819,1.0,10
N[C@H](C(=O)O)CS/C=C/Cl,,1,0.45680738735536053,0.5431926126446394,1.0,36
Br[C@@H]1CC[C@H](Br)[C@H](Br)CC[C@H]([C@H](CC[C@H]1Br)Br)Br,,,,,0.375,1
Clc1c(Cl)ccc(c1Cl)Cl,,0,0.8,0.0,0.8,3
CC(=O)N1CNC(=O)N(C1=O)C(=O)C,,,,,,0
NC(=O)Cc1cccc2c1cccc2,,1,0.09166982163650833,0.3698686399019532,0.46153846153846156,395
CCc1cc(cc(c1c1c(O)n2n(c1=O)CCOCC2)CC)C(=O)O,,,,,0.4444444444444444,1
N#C/C(=C\C(C(C(c1ccc(c(c1)Cl)Cl)C#N)c1ccccc1)C)/c1ccc(c(c1)Cl)Cl,,0,0.6666666666666666,0.0,0.6666666666666666,2
c1ccc2c(c1)occ2,,1,0.2109219330186391,0.28907806698136096,0.5,47
c1ccc(cc1)CN1CCN=N1,,1,0.10791959418092764,0.2254137391524056,0.3333333333333333,10
CCOC(=O)N(CCOC(=O)C)N=O,,1,0.16137766987576668,0.4011223301242334,0.5625,21
C1[N@@]2C[N@@]3C[N@]1C[N@](C2)C3,,,,,1.0,1
O=C1CCC(C(=O)N1)N1C(=O)c2c(C1=O)cccc2,,0,0.7175817526505486,0.2824182473494515,1.0,8
COc1cccc2c1ccc1c2c2OCOc2cc1C(=O)O,,1,0.12335365803347069,0.5849796752998627,0.7083333333333334,5
S1CCSCC1,,,,,1.0,1
O=C(C(F)(F)F)C(F)(F)F,,,,,,0
O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)CC(=O)O,,0,0.68,0.0,0.68,4
COC(=O)/C(=C/c1ccc(o1)Br)/C#N,,0,0.341435264013905,0.24680003010374213,0.5882352941176471,9
CC(=O)C(=C)C,,1,0.09090909090909091,0.1948051948051948,0.2857142857142857,6
CN(CC[C@@H](N(C)C)C)C,,0,0.3,0.0,0.3,4
BrCC(COP(=O)(OCC(CBr)(Br)C)OCC(CBr)(Br)C)(Br)C,,0,0.37718599090440247,0.07735946364105209,0.45454545454545453,10
N1[C@@H]2[C@H]1c1cccc3c1-c1c2cccc1[C@H]1[C@@H]3N1,,1,0.0,1.0,1.0,8
Fc1c(F)c(F)c(c(c1F)Cl)F,,0,0.8333333333333334,0.0,0.8333333333333334,3
CC(=O)Nc1ccc(c2c1c(O)c(N=Nc1ccc(c3c1cc(cc3)S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)O)c(c2)S(=O)(=O)O)S(=O)(=O)O,,0,0.9615384615384616,0.0,0.9615384615384616,2
OCCNc1nc(nc2c1cccc2)c1ccc(s1)[N+](=O)[O-],,1,0.0,0.7500000000000001,0.75,2
N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cccc1,,1,0.09685406736787927,0.8122368417230298,0.9090909090909091,12
C1=Cc2c(C1)ccc1c2ccc2c1cccc2,,1,0.0,0.8333333333333335,0.8333333333333334,2
N#[N+]c1cccc2c1C(=O)c1c(C2=O)cccc1.Cl,,1,0.27133571450791777,0.6377551945829912,0.9090909090909091,71
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)O,,0,0.4230769230769231,0.0,0.4230769230769231,10
O=S(CC(C(=O)O)O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1,,0,0.68,0.0,0.68,3
CC(=O)Oc1ccc2c(c1)OC1(C2(C)OO1)C,,1,0.0,0.8333333333333334,0.8333333333333334,2
COc1cc(O)nc(n1)n1c(=O)[nH]c(=O)c2c1nc(cc2)C(F)(F)F,,0,0.23076923076923078,0.0,0.23076923076923078,4
O=C(N=C(c1c(F)c(F)ccc1C(F)(F)F)NOCC1CC1)Cc1ccccc1,,0,0.5,0.0,0.5,4
CC(c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1)(C)C,,0,0.6,0.0,0.6,5
CCP(=O)(OCC)OCC,,,,,0.21052631578947367,1
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(N)nc(n1)O,,0,0.8076923076923077,0.0,0.8076923076923077,4
ClC(C(Cl)(Cl)Cl)(Cl)Cl,,,,,,0
CC/C(=C(\c1ccc(cc1)OC(=O)CC)/CC)/c1ccc(cc1)OC(=O)CC,,0,0.41906161390075386,0.04247684763770774,0.46153846153846156,9
CC[C@H]1CN2CCc3c([C@H]2C[C@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC,,0,0.7023981130519301,0.2476018869480698,0.95,10
Fc1cccc2c1ccc1c2cccn1,,1,0.0,0.7857142857142857,0.7857142857142857,5
CCCCCCCC/C=C/CCCCCCCC(=O)O.NCCO,,0,0.6923076923076923,0.0,0.6923076923076923,9
OCCN(c1nc(nc2c1cccc2)c1cccs1)CCO,,1,0.0,0.625,0.625,5
CC(=O)N(c1snc2c1cccc2)C,,0,0.5257283834586466,0.16177161654135339,0.6875,4
OC1CCCCC1,,0,0.260567067616322,0.07276626571701131,0.3333333333333333,31
CCCCCCCCCCCCCCCCCC(=O)N,,0,1.0,0.0,1.0,2
NCCNc1cccc2c1cccc2,,1,0.07564692887640487,0.3410197377902618,0.4166666666666667,215
CCCCCCC(c1cc(cc(c1OC(=O)C=CC)[N+](=O)[O-])[N+](=O)[O-])C,,1,0.16520839513121433,0.293124938202119,0.4583333333333333,16
[N-]=[N+]=CC(=O)NCC(=O)N,,1,0.0,0.6153846153846154,0.6153846153846154,2
COc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,,0,0.875,0.0,0.875,2
Oc1ccc2c(c1)oc(=O)c1c2oc2c1ccc(c2)O,,0,0.21430864685708875,0.20674398472185856,0.42105263157894735,51
N#Cc1c(Cl)cccc1Cl,,0,0.3201887311076087,0.07981126889239122,0.4,50
O=C(C1c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C.Br,,0,0.6302646619185791,0.31091180866965623,0.9411764705882353,3
Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O,,1,0.3591515516027917,0.40555433075014946,0.7647058823529411,5
CC/C(=C(\c1ccc(cc1)OP(=O)(O)O)/c1ccc(cc1)OCCN(C)C)/c1ccc(cc1)C(C)C,,0,0.5833333333333334,0.0,0.5833333333333334,2
O=C1CCC(CC1)NC(=O)N1C(=O)S[C@@H]([C@H]1C)c1ccc(cc1)Cl,,0,0.75,0.0,0.75,7
CN(c1ccc(cc1)/N=N/c1ccc2c(c1)cccc2)C,,1,0.3201407211961302,0.6798592788038699,1.0,14
O=C1OC2(c3c1cccc3)c1cc(I)c(c(c1Oc1c2cc(I)c(c1I)O)I)O.[Na+].[Na+],,0,0.5652173913043478,0.0,0.5652173913043478,2
CC1OC(C)CN(C1)C1CCCCCCCCCCC1.CC(=O)O,,0,0.3125,0.0,0.3125,4
CCC/N=N/O.[K+],,1,0.0,0.4444444444444444,0.4444444444444444,5
CCOP(=O)(N1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1)OCC,,1,0.15508180018116946,0.8449181998188305,1.0,124
OC(=O)C(Oc1cccc2c1cccc2)C,,1,0.1741234986632099,0.2964647366309078,0.47058823529411764,127
OC(=O)C1CC=C(C=C1)OP1(Oc2ccc(cc2)C(=O)O)NP(Oc2ccc(cc2)C(=O)O)(Oc2ccc(cc2)C(=O)O)NP(N1)(Oc1ccc(cc1)C(=O)O)Oc1ccc(cc1)C(=O)O,,,,,0.21739130434782608,1
OC(=O)c1sccc1S(=O)(=O)N,,0,0.46666666666666673,0.0,0.4666666666666667,4
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,,1,0.10572530234888428,0.8942746976511157,1.0,9
CC(c1ccccc1)CCN=N#N,,1,0.20859183049265748,0.37474150284067587,0.5833333333333334,16
CCCNc1c(ccc(c1C(=O)O)Cl)[N+](=O)[O-],,1,0.08808352747799447,0.28033752515358445,0.3684210526315789,92
C/C(=C\C=O)/Cl,,1,0.04371584699453552,0.24199843871975021,0.2857142857142857,6
O=c1c2ccc3c4c2c(c2n1c1ccccc1n2)ccc4c(=O)n1c3nc2c1cccc2,,0,0.14885849504753418,0.14525915201128936,0.29411764705882354,26
CC(=C)C(=O)OC[C@@H](CBr)Br,,0,0.37409631914788705,0.12590368085211293,0.5,37
C/N=N/O,,1,0.0,1.0,1.0,2
Nc1ccc(cc1)c1ccccc1C,,1,0.17754401223476637,0.5224559877652336,0.7,25
Oc1ccc2c(c1)c1c(cc2)[nH]c2c1c1ccccc1c(c2)[N+](=O)[O-],,1,0.0,0.75,0.75,8
COc1cc(N)c2c(c1N)C(=O)c1c(C2=O)cccc1,,1,0.0,0.5882352941176471,0.5882352941176471,4
ClCC(CCl)Br,,1,0.17598908594815824,0.2525823426232703,0.42857142857142855,4
CC(=O)Nc1ccc(cc1)S(=O)(=O)N,,0,0.6428571428571429,0.0,0.6428571428571429,2
Cc1cc(ccc1C)N=Nc1c(O)ccc2c1cccc2,,1,0.3835640353839548,0.439965376380751,0.8235294117647058,25
O=C1CC[C@@H]2c3c1c(O)ccc3-c1c3[C@@]2(O)[C@H](O)CC(=O)c3c(cc1)O,,1,0.0,0.48,0.48,4
CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,,0,0.20396093655222614,0.046039063447773865,0.25,6
CC(C(C(=O)O)Nc1ccc(cc1Cl)C(F)(F)F)C,,0,0.4302664088738766,0.040321826420241076,0.47058823529411764,22
COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,,1,0.17701854837501488,0.23964811829165183,0.4166666666666667,91
CCC(C1NC(=O)C(=C1O)C(=O)C)C,,,,,0.21428571428571427,1
NC(=O)NCC(=O)O,,1,0.13833843510015573,0.26166156489984427,0.4,9
CC/C=C/C=C/C=C/C=C/C=C/OCC(O)C,,1,0.0,1.0,1.0,7
Cc1ccccc1NS(=O)(=O)c1cccc2c1nccc2,,0,0.7894736842105264,0.0,0.7894736842105263,9
Cc1cc(ccc1N)/N=N/c1ccccc1C,,1,0.1320754716981132,0.8679245283018868,1.0,13
O[C@@H]1[C@@H](O)[C@H]2O[C@]32c2c1cccc2-c1c3ccc2c1cccc2,,1,0.0,0.5238095238095238,0.5238095238095238,4
ClCCNCCCNc1c2ccccc2nc2c1cccc2,,1,0.0,0.8823529411764706,0.8823529411764706,14
CCCCCCCCOP(=O)(OCCCCCCCC)OCCCCCCCC,,0,0.875,0.0,0.875,2
ClCCN(c1ccc(cc1)OCC(=O)O)CCCl,,0,0.2665117745956056,0.19502668694285596,0.46153846153846156,28
CC(=O)Nc1cccc2c1cccn2,,1,0.24394618834080722,0.5560538116591929,0.8,4
ClCCCCN(COC(=O)C)N=O,,1,0.0,0.7857142857142856,0.7857142857142857,2
O[C@H](COc1cccc(c1C)C)CNC(C)(C)C,,0,0.7284407665505227,0.20905923344947736,0.9375,4
CCCC=O,,0,0.4674285714285714,0.104,0.5714285714285714,12
OCC1(C)C=C2C(=C(C)C3(C(C2=O)(C)O)CC3)C1O,,1,0.0,0.7894736842105263,0.7894736842105263,2
O=C(NCc1ccccc1)CCNNC(=O)c1ccncc1,,1,0.0882069933564277,0.2802140592751512,0.3684210526315789,18
Cc1ccc(c(c1C(c1ncc(n1C)[N+](=O)[O-])O)O)C(C)(C)C,,0,0.3961291737485607,0.34300126103404793,0.7391304347826086,2
CC(=O)c1cccc2c1OC1(C2(C)OO1)C,,1,0.22171016524114162,0.3338453903144139,0.5555555555555556,23
Cc1ccc(cc1)Cc1ccccc1,,0,0.6666666666666666,0.0,0.6666666666666666,2
CNC(=O)Oc1cccc(c1)N=CN(C)C.Cl,,0,0.2946206615393002,0.2053793384606998,0.5,15
COC(=O)C1=CCCN(C1)N=O,,1,0.13605442176870747,0.1417233560090703,0.2777777777777778,2
FC(=C)F,,,,,,0
c1ncc[nH]1,,0,0.2857142857142857,0.0,0.2857142857142857,4
Cc1cccc(c1)[N+](=O)[O-],,1,0.14940523062689443,0.5778674966458328,0.7272727272727273,30
Cc1ccc(c2c1n(C)c1c2cccc1)C,,1,0.0,0.6666666666666666,0.6666666666666666,3
[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],,1,0.04542156893669369,0.6688641453490206,0.7142857142857143,15
O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)ccc1c2c(C)ccc1C,,1,0.1791895305937219,0.6541438027396115,0.8333333333333334,27
CCS(=O)(=O)C(CC(CC(=O)O)CC(=O)O)C,,0,0.3397086881660384,0.08134394341290893,0.42105263157894735,6
O=CC1=C2CC(C[C@@H]2[C@H]([C@@]2([C@@]1(C=O)C2)C)O)(C)C,,1,0.0,0.5714285714285714,0.5714285714285714,8
CCCCN(C[C@H](C1=CC(=[N+]=[N-])C(=O)C=C1)O)N=O,,1,0.017625106554603295,0.7096476207181239,0.7272727272727273,37
OS(=O)(=O)c1cc(ccc1/C=C/c1ccc(cc1S(=O)(=O)O)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1,,0,0.7604769869333856,0.18952301306661437,0.95,14
[O-][N+](=O)c1ccc(cc1)SSc1ccc(cc1)[N+](=O)[O-],,1,0.19500780031201248,0.4299921996879875,0.625,3
CCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCC,,1,0.0,0.8695652173913043,0.8695652173913043,10
OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,,0,0.3479598028781887,0.15204019712181133,0.5,55
CN1CCN(CC1)c1c(F)cc2c3c1OC[C@@H](n3cc(c2=O)C(=O)O)C.O,,1,0.0,0.5666666666666667,0.5666666666666667,2
OC(=O)c1cc2ccccc2c(c1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C,,0,0.7083333333333334,0.0,0.7083333333333334,3
OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,,0,0.4393444196423535,0.015201034903101087,0.45454545454545453,28
Oc1cccc2c1cccc2,,1,0.26582397647763134,0.7341760235223687,1.0,22
Nc1ccc2c(c1)[nH]c1c2cccc1,,1,0.0,0.8181818181818182,0.8181818181818182,12
NC1=C[C@H]2[C@@H](C(=N1)C)Nc1c2cccc1,,0,0.2222222222222222,0.0,0.2222222222222222,2
C=CCOC[C@H]1CO1,,1,0.019601881511645613,0.31373145182168777,0.3333333333333333,30
COc1ccc2-c3c(OC)c(OC)cc4c3c(C(=O)c2c1)ncc4,,1,0.21046241019933218,0.6986284988915769,0.9090909090909091,5
CCCCCCCCCCCC[C@H]1CO1,,0,0.7903225806451613,0.20967741935483872,1.0,10
CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,,0,0.21874820778647844,0.03125179221352156,0.25,8
COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)C1C(O3)O1,,1,0.16371866879034286,0.8362813312096571,1.0,5
O=C1C=Cc2c(C1=O)ccc1c2c(C)c2c(c1)cccc2,,1,0.43090310496864775,0.45798578392024103,0.8888888888888888,4
OC1C=Cc2c(C1O)c1sc3c(c1cc2)cccc3,,1,0.08872645412611027,0.5112735458738897,0.6,79
OC(=O)CN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+],,0,0.8333333333333335,0.0,0.8333333333333334,4
O(C[C@@H]1OC1)CCOC[C@@H]1OC1,,1,0.0,1.0,1.0,4
N#N=NCc1ccccc1,,1,0.08402100525131283,0.3159789947486872,0.4,11
Nc1ccc(cc1)c1cc(Cl)c(c(c1)Cl)N,,1,0.1197278911564626,0.6802721088435375,0.8,6
Fc1ccc2-c3c(-c4c2c1ccc4)c1ccccc1cc3,,1,0.08518170252779468,0.9148182974722054,1.0,13
COc1ccccc1C[C@H]1CO1,,1,0.0,1.0,1.0,4
COc1c2ccccc2nc2c1cco2,,1,0.21336102137115306,0.49252133157002337,0.7058823529411765,10
Cl[C@@H]1[C@H](Cl)[C@H](Cl)[C@H]([C@H]([C@H]1Cl)Cl)Cl,,,,,0.25,1
O=Nc1cccc(c1)C,,1,0.20399978674529548,0.34145475870924996,0.5454545454545454,170
Cc1nc2c(nc1C)ccc1c2nc(n1C)N,,1,0.0,0.7333333333333333,0.7333333333333333,6
NCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2cc(N=N#N)ccc2nc2c1ccc(c2)N=N#N,,1,0.1459273016715309,0.7707393649951358,0.9166666666666666,7
OC(=O)CCC(=O)OC[C@@H]([C@H](c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl,,0,0.9583333333333334,0.0,0.9583333333333334,2
OC=O,,,,,,0
OC(COc1cccc2c1cccc2)CNC(=O)C,,1,0.14996930932597308,0.30003069067402693,0.45,61
CCOC(=O)OC(=O)OCC,,0,0.5714285714285714,0.0,0.5714285714285714,3
[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1Cl)/sn2C(=O)c1ccccc1Cl,,1,0.0,0.75,0.75,7
CCCC(=O)Nc1snc2c1cc(Cl)cc2,,0,0.5558900801227135,0.2218876976550644,0.7777777777777778,7
CCOc1nc(N)nc(n1)N,,0,0.7272727272727273,0.0,0.7272727272727273,11
CCN1CCN=N1,,,,,,0
COc1ccc(cc1)/C=C/c1ccc(cc1)N,,1,0.0,0.8333333333333334,0.8333333333333334,7
OC(=O)c1ccccc1O.[Na+],,0,0.41970324279356336,0.21666039357007302,0.6363636363636364,139
O1OC2c3c(C1c1c2cccc1)cccc3,,1,0.15667193328223228,0.17666140005110106,0.3333333333333333,78
CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,,0,0.6923076923076923,0.0,0.6923076923076923,2
OC1C(O)C2OC2c2c1ccc1c2c2ccccc2cc1,,1,0.15313893850536098,0.846861061494639,1.0,36
CCCCCCCCCCCCCCCCCC(=O)O,,0,1.0,0.0,1.0,12
CCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C,,0,1.0,0.0,1.0,2
CCc1c2ccc3c(c2cc2c1cccc2)[C@@H]1O[C@@H]1[C@@H]([C@H]3O)O,,1,0.11957212916146981,0.8804278708385301,1.0,30
C[C@H](C[N+](NC(=O)C(=C)C)(C)C)O,,0,0.3,0.0,0.3,2
CNC[C@@H](c1ccc(c(c1)O)O)O,,0,1.0,0.0,1.0,5
O=C1c2ccccc2C(=O)c2c1ccc(c2O)C,,1,0.11965811965811965,0.6495726495726495,0.7692307692307693,6
[O-][N+](=O)c1ccc2c(c1)c1c(cc2[N+](=O)[O-])cccc1[N+](=O)[O-],,1,0.03361244240498242,0.9663875575950176,1.0,83
C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C,,0,1.0,0.0,1.0,6
C=CC(=O)OCCOCCOCCOCCOC(=O)C=C,,0,1.0,0.0,1.0,4
OC(=O)C1OC(O/N=C(/c2ccccc2)\N)C(C(C1O)O)O,,0,0.18440928935442644,0.09559071064557363,0.28,9
CC(c1cc(cc(c1N)C(C)C)c1ccccc1)C,,1,0.15412114517471132,0.573151582098016,0.7272727272727273,274
Cc1ccc(cc1)/C(=C\CN1CCCC1)/c1ccccn1,,0,0.1878648153203704,0.062135184679629654,0.25,20
NC(=O)OC1CO1,,1,0.25,0.75,1.0,2
CO[C@@H]1OC(=O)C(=C1C(Cl)Cl)Cl,,1,0.0,1.0,1.0,2
CCC/C=N\O,,1,0.11764705882352941,0.1323529411764706,0.25,2
OC(=O)C/C(=C\C(=O)O)/C(=O)O,,0,1.0,0.0,1.0,3
Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C,,0,0.7272727272727273,0.0,0.7272727272727273,5
n1sc2c(c1)cc(cc2)OC[C@H]1CO1,,1,0.0,0.5789473684210527,0.5789473684210527,4
BrCC#N,,,,,,0
CC(=O)C1C(=O)C=C2C(C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O,,,,,1.0,1
O=NN1CCNC1=O,,1,0.015906856308711834,0.5295476891458335,0.5454545454545454,24
NCCC#N,,0,0.42857142857142855,0.0,0.42857142857142855,6
[O-][N+](=O)NC(=N)NC,,1,0.050992275277346386,0.33362310933803824,0.38461538461538464,8
O=C(c1cnccc1C(F)(F)F)NCC(=O)O,,0,0.6111111111111112,0.0,0.6111111111111112,3
[O-][N+](=O)c1ccc(c(c1)N)N,,1,0.08445583763461754,0.8044330512542713,0.8888888888888888,20
OC1C=CC2C(C1O)O2,,1,0.1888412017167382,0.8111587982832619,1.0,3
c1cc2ccc3c4c2c(c1)ccc4cc1c3CC[C@@H]2[C@H]1O2,,1,0.11259336788968323,0.6207399654436501,0.7333333333333333,319
COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(=C)C,,0,0.6913202933985331,0.308679706601467,1.0,3
Nc1ccc(cc1)S(=O)(=O)Nc1nccs1,,0,0.35126152311973746,0.06979110845920988,0.42105263157894735,15
[O-][N+](=O)c1ccc(cc1)c1ccc(cc1)[N+](=O)[O-],,1,0.05287306528462308,0.8221269347153769,0.875,49
COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1C1CCOC1O2,,0,0.9099263397622944,0.09007366023770551,1.0,8
ClC(=O)c1c(Cl)cccc1Cl,,0,0.40788538344010505,0.2921146165598949,0.7,50
ONc1cc2c([nH]1)cccc2,,1,0.11916718082894195,0.29749948583772473,0.4166666666666667,133
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
COc1cc(N=Nc2ccc(cc2)N)c(cc1N=Nc1c(O)c2cc(N)ccc2cc1S(=O)(=O)O)C,,1,0.0,0.9642857142857142,0.9642857142857143,7
NCC(=O)NCc1nc(nn1c1ccc(cc1C(=O)c1ccccc1Cl)Cl)C(=O)N(C)C,,0,0.8218649517684887,0.11146838156484458,0.9333333333333333,4
Oc1cc2c3c4c1cccc4ccc3cc1c2cccc1,,1,0.16771406127258445,0.8322859387274156,1.0,35
COC(=O)c1ccccc1S(=O)(=O)N,,0,0.39954277228491053,0.06712389438175617,0.4666666666666667,47
O1C[C@@H]1Cc1ccccc1,,1,0.0,1.0,1.0,12
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
Br[C@H]([C@H](Br)C)CO[P@](=O)(OC[C@@H]([C@H](Br)C)Br)OC[C@@H]([C@H](Br)C)Br,,1,0.4217026074312479,0.5782973925687521,1.0,12
ClCCC(=O)N(c1snc2c1cccc2)C,,0,0.4649243466299862,0.25729787559223594,0.7222222222222222,6
[O-][N+](=O)c1ccc(cc1)Sc1ccccc1,,1,0.21060021060021056,0.5166725166725167,0.7272727272727273,7
O1CCOC2CCCCC2OCCOCCOCCOC2C(OCC1)CCCC2,,0,1.0,0.0,1.0,5
NCCN(c1c2ccccc2nc2c1ccc1c2cccc1)CCCl,,1,0.06820287617728453,0.3317971238227155,0.4,146
N1CCc2c(C1)cccc2,,0,0.16759976176295413,0.13240023823704586,0.3,7
OC(=O)c1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,,0,0.6956521739130435,0.0,0.6956521739130435,2
Clc1cc(ccc1Oc1ccc(c(c1)F)N)C(F)(F)F,,0,0.29469556244007394,0.2469711042265927,0.5416666666666666,39
Cc1c2ccccc2c(c2-c3c4c(-c12)cccc4ccc3)C,,1,0.05382262996941896,0.8350662589194698,0.8888888888888888,36
O=CNc1ccc(c(c1)S(=O)(=O)NC(=O)Nc1nc(OC)cc(n1)OC)C(=O)N(C)C,,0,0.5161290322580645,0.0,0.5161290322580645,25
Nc1ccc2c(c1)nc1c(c2N)cccc1,,1,0.0,0.8333333333333334,0.8333333333333334,18
FC(=C(F)F)F,,,,,,0
COc1ccc(cc1)C(C=C)O,,1,0.22604209448663756,0.3072912388466958,0.5333333333333333,80
Oc1ccc(cc1)c1ccc(cc1)O,,1,0.2192738539763248,0.6140594793570086,0.8333333333333334,8
COCN(c1c(CC)cccc1CC)C(=O)CO,,0,0.34914601982762805,0.2979128037017837,0.6470588235294118,18
OC1C2OC2c2c(C1O)ccc1c2c(C)c(C)c2c1cccc2,,1,0.1179851672169899,0.7241200959409049,0.8421052631578947,31
Cc1ccc2c(c1)nc(n2C)N,,1,0.0,0.6153846153846154,0.6153846153846154,2
CCCCOC(=O)[C@H](Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,,0,0.5,0.0,0.5,18
[O-][N+](=O)[CH-]CCC,,0,0.6666666666666666,0.0,0.6666666666666666,3
N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)C(=O)O)cccc1,,1,0.11423336718025692,0.635766632819743,0.75,6
C[C@@H]1CNC[C@H](O1)C,,0,0.23045822102425875,0.19811320754716977,0.42857142857142855,4
Cc1cnccn1,,0,0.3589743589743589,0.30769230769230765,0.6666666666666666,2
OCCN(c1ccc(c(c1)C)N=Nc1ccc(cc1)N)CCO,,0,0.6,0.0,0.6,2
O=c1ccc2c(o1)cc1c(c2)cco1,,1,0.16426476554031139,0.550020948745403,0.7142857142857143,5
OC(=O)Cc1ccc(cc1)Cl,,0,0.39495541190802747,0.15049913354651792,0.5454545454545454,107
Oc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-],,1,0.2886397712053869,0.4386329560673405,0.7272727272727273,5
Cc1cc(cc(c1)C(=O)O)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)C(O)CCO2,,0,0.6,0.0,0.6,9
C=CC(=O)OC(C)(C)C,,0,0.3585695243745009,0.08587492006994352,0.4444444444444444,25
Brc1cc(Br)c(c2c1C(=O)c1ccccc1C2=O)N,,1,0.10761040564771189,0.3590562610189548,0.4666666666666667,65
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,,0,0.7708333333333333,0.0,0.7708333333333334,2
O1CC1,,0,1.0,0.0,1.0,3
n1ccc(cc1)c1ccncc1,,0,0.26331558765994645,0.23668441234005358,0.5,40
Cc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,,1,0.141864006343496,0.8581359936565041,1.0,55
Cc1cc(ccc1/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O,,1,0.16172091590512372,0.8382790840948763,1.0,5
CCOC(=O)CC(C(=O)O)SP(=S)(OC)OC,,0,0.6875,0.0,0.6875,3
Nc1ccc(cc1C)S(=O)(=O)O,,0,0.5833333333333334,0.0,0.5833333333333334,2
O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)O,,1,0.07892200950790183,0.6710779904920982,0.75,9
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)NCCCN(CCC(N(c2ccc(c(c2)OCc2ccccc2)OCc2ccccc2)C)N(c2ccc(c(c2)OCc2ccccc2)OCc2ccccc2)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,,1,0.08910952056306626,0.702099270645725,0.7912087912087912,9
CSC(=O)c1cccc2c1snn2,,0,0.25,0.25,0.5,3
O=CC=C(Cl)Cl,,1,0.04439746300211416,0.28893587033121915,0.3333333333333333,7
COc1cc(N=Nc2ccccc2)ccc1N,,1,0.0,1.0,1.0,3
Clc1ccc(c(c1)Cl)Oc1ccc(cc1)N(C(=O)C)O,,1,0.19898210630070515,0.6135178936992949,0.8125,4
Oc1ccc2c(c1)ccc(c2)SSc1ccc2c(c1)ccc(c2)O,,1,0.24239879348211102,0.30305575197243445,0.5454545454545454,124
OC(=O)CS,,,,,0.8,1
C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)O,,0,1.0,0.0,1.0,6
COC(=O)c1nc(c2ccc3c(n2)C(=O)C=CC3=O)c2c(c1)c1ccccc1[nH]2,,1,0.06076048162273193,0.31854986320485423,0.3793103448275862,43
CC/C=C/C=C/C=C/C=C/C=C/C=C/OCC(CO)O,,1,0.0,1.0,1.0,7
C=C1CC[C@H]2C[C@@H]1C2(C)C,,0,0.35714285714285715,0.0,0.35714285714285715,5
COc1cc(N)ccc1C,,1,0.13595528835476375,0.44737804497856953,0.5833333333333334,129
Cc1ccc(c(c1)C)/N=C/N=C/N(c1ccc(cc1C)C)C,,1,0.06632866593226625,0.3086713340677337,0.375,31
CNP1(=NP(=NP(=N1)(NC)NC)(NC)NC)NC,,,,,,0
CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C,,0,0.5454545454545454,0.0,0.5454545454545454,2
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(=CC1=N)O)O)C(=O)c1c(C3=O)c(O)ccc1O,,1,0.0,0.8367346938775511,0.8367346938775511,8
O=CC(=C(Cl)Cl)Cl,,1,0.0873150618481688,0.3412563667232597,0.42857142857142855,6
C[C@H]([C@@H](CCl)Br)Br,,1,0.22107613781369628,0.7789238621863037,1.0,7
Nc1ccc2c(-c3ccccc3C2)c1,,1,0.1515923566878981,0.6665894614939201,0.8181818181818182,10
ClCCCBr,,1,0.12362228179922546,0.20971105153410782,0.3333333333333333,17
O1CCOCCOCCOCCOCCOCCOCC1,,0,1.0,0.0,1.0,3
ClCCN(c1ccc(cc1)CCCC(=O)O)CCCl,,1,0.0,0.625,0.625,2
CCCCCCCCCCCCCC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)O,,1,0.0,0.6,0.6,2
CCS(=O)CCSP(=O)(OC)OC,,1,0.363288697856395,0.636711302143605,1.0,6
BrC(=C)C(=O)C,,1,0.05405405405405406,0.23166023166023167,0.2857142857142857,5
CCCCCCCCCC[C@@H]1OC1,,0,0.7903225806451613,0.20967741935483872,1.0,10
O=CC=CNCCCCC(C(=O)O)N,,0,0.2736790225265999,0.059654310806733384,0.3333333333333333,16
[O-][n+]1cccc2c1C=CC1C2O1,,0,0.3274229424849063,0.20591039084842708,0.5333333333333333,5
Oc1ccccc1c1ccccc1,,1,0.18481108080448205,0.6901889191955178,0.875,21
NC(=O)C(c1cccc2c1OC(O2)(F)F)O,,0,0.3909160666708564,0.043866542024795736,0.43478260869565216,7
O=C/C=C/c1ccc(cc1)[N+](=O)[O-],,1,0.0,0.6428571428571429,0.6428571428571429,6
Nc1ncnc2c1cnn2CC(CN=N#N)O,,1,0.0663645504324546,0.4118963191327628,0.4782608695652174,24
[N-]=[N+]=CC(=O)OC[C@@H](C(=O)O)N,,0,0.31527093596059114,0.25615763546798026,0.5714285714285714,6
CC1=CC[C@H]2C[C@@H]1C2(C)C,,0,0.4615384615384616,0.0,0.46153846153846156,11
OC[C@@H]1O[C@@H]1[C@@]12O[C@H]2[C@@]2(C(=CC1=O)CC[C@H]([C@H]2C)O)C,,,,,0.6666666666666666,1
Nc1ccc2c(c1)cc1c([n+]2C)cccc1,,1,0.0,0.9230769230769231,0.9230769230769231,11
O=C1C=C(C)C2(C(=C1)CCC1C2CCC2(C1CCC2=O)C)C,,0,0.3233086954682095,0.033834161674647624,0.35714285714285715,10
CC(COC(=O)C=C)O,,0,0.3944629031274767,0.10553709687252333,0.5,29
CC(c1ccc(cc1)OC[C@@H]1OC1)(c1ccc(cc1)OC[C@@H]1OC1)C,,1,0.1489531382601518,0.5843801950731815,0.7333333333333333,9
OCc1ccc2c3c1Sc1cc(Cl)ccc1-c3nn2CC[N+](CC)(CC)[O-],,1,0.1006857111269131,0.5326476222064203,0.6333333333333333,4
CCC(=O)N(c1ccc(cc1)/C=C/c1ccccc1)O,,1,0.0,0.6428571428571429,0.6428571428571429,2
O=C1c2cc(cc(c2-c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],,1,0.0,0.7857142857142857,0.7857142857142857,2
CC(c1cccc(c1)C(OOC(C)(C)C)(C)C)(OOC(C)(C)C)C,,0,0.22479936173802764,0.19186730492863904,0.4166666666666667,17
COc1cc(N)c(cc1N)C,,1,0.1926605504587156,0.4073394495412844,0.6,3
ONc1cc(NO)c(c(c1)[N+](=O)[O-])C,,1,0.32608695652173914,0.38819875776397517,0.7142857142857143,2
O=CN(C(=O)N(C)C)C,,,,,0.21428571428571427,1
O=NN(Cc1cccc(c1)Br)C,,1,0.0,0.8333333333333334,0.8333333333333334,3
O=C1NCCN1/N=C/c1ccc(o1)[N+](=O)[O-],,1,0.0,0.7368421052631579,0.7368421052631579,2
O=Cc1ccc(cc1Cl)Cl,,0,0.7,0.0,0.7,2
[O-][N+](=O)c1cccc(c1)c1ccc(c(c1)[N+](=O)[O-])O,,1,0.1553562355318153,0.6907976106220309,0.8461538461538461,33
CN1CCC2OC(=O)C3(OC3C)CC(C(C(=O)OCC(=CC1)C2=O)(C)O)C,,0,0.22652669973264347,0.21791774471180098,0.4444444444444444,8
CCC(=O)Nc1ccc(c(c1)Cl)Cl,,0,0.3959212035648676,0.2040787964351323,0.6,76
OC(=O)c1ccccc1c1c2cc(Br)c(c(c2oc2-c1cc(Br)c(=O)c2Br)Br)O,,0,0.48751161626934203,0.46703383827611267,0.9545454545454546,8
Clc1nncc2c1nccc2,,1,0.21062192067773236,0.32783961778380605,0.5384615384615384,72
Cc1ccccc1N,,1,0.06685408667032364,0.8081459133296762,0.875,13
CCCCC(C(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CC(CCCCC(CC(C(N)C)O)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C,,0,1.0,0.0,1.0,3
c1ccc(cc1)OP(Oc1ccccc1)Oc1ccccc1,,0,0.29584207827234826,0.07915792172765174,0.375,17
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O,,1,0.20148937061911298,0.548510629380887,0.75,11
O(Cc1ccccc1)CC1OC1,,1,0.0,1.0,1.0,3
Nc1ccccc1SCCSc1ccccc1N,,1,0.15267473800992293,0.44732526199007716,0.6,84
[O-][N+](=O)c1cccc(c1C)N=[N+](c1cccc(c1C)[N+](=O)[O-])[O-],,0,0.6000000000000001,0.4,1.0,2
Clc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,,1,0.07216411906677393,0.7778358809332259,0.85,9
COC(=O)CC1OC(=O)c2c(C1)cc1c(c2O)c(O)c(c(c1)OC)c1c(OC)cc2c(c1O)c(O)c1c(c2)CC(OC1=O)CC(=O)OC,,0,0.25806451612903225,0.0,0.25806451612903225,2
O=CC1=C2CC(CC2C(C2(C1(C=O)C2)C)OC(=O)C)(C)C,,1,0.10050833906882335,0.5244916609311766,0.625,10
Cc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],,1,0.0,0.8888888888888888,0.8888888888888888,19
Oc1ccc2c(c1)c1c(cc2)ccc2c1n(C)cc2,,1,0.0,0.5294117647058824,0.5294117647058824,2
CCCCCCCCBr,,1,0.0,0.8333333333333334,0.8333333333333334,2
ClCCOC/C(=C\Cl)/Cl,,1,0.0,0.3,0.3,3
COc1cc2nc3cc(N)c(cc3nc2cc1N)OC,,1,0.07090526881323678,0.6790947311867632,0.75,36
O=CC1C(=CCC2C1(C)CCCC2(C)C)C=O,,0,0.8235294117647058,0.0,0.8235294117647058,2
CC[C@H]1CO1,,1,0.22141077002576096,0.27858922997423907,0.5,57
Cc1cccc2c1nccc2,,1,0.0,0.6153846153846154,0.6153846153846154,2
CCCCCCCCCCCCc1ccccc1,,0,0.6363636363636364,0.0,0.6363636363636364,3
Oc1ccc2c(c1N=Nc1ccc3c(c1S(=O)(=O)O)cccc3)cccc2,,0,0.7363730864500395,0.20480338413819582,0.9411764705882353,17
OCC(=O)N(c1ccc(cc1)Cl)O,,0,0.31908831908831914,0.29629629629629634,0.6153846153846154,2
CC(=C)C1CO1,,0,0.1607142857142857,0.125,0.2857142857142857,2
Oc1ccc2c(c1)ccc1c2ccc2c1cccc2,,1,0.12832128621076358,0.8716787137892363,1.0,22
O=C(c1ccc(cc1)[N+](=O)[O-])OC[C@@H]1OC1,,1,0.11854708232553936,0.4439529176744606,0.5625,354
CC(=O)NN,,1,0.09871495327102804,0.15128504672897197,0.25,5
S=C=Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-],,1,0.25089605734767023,0.41577060931899645,0.6666666666666666,3
Nc1cc(nn1C)C1CC1,,,,,,0
[O-][N+](=O)/C=C/c1ccccc1,,1,0.15549698318520455,0.2611696834814621,0.4166666666666667,25
O1C2C1c1cccc3c1-c1c2cccc1C1C3O1,,1,0.1222071349216146,0.5027928650783854,0.625,5
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-],,1,0.25414803058721686,0.7458519694127831,1.0,9
C#CCOC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,,0,0.36666666666666664,0.0,0.36666666666666664,9
O=Nc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],,1,0.05124013092606983,0.9487598690739301,1.0,18
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,,0,1.0,0.0,1.0,6
ClC/C(=C(/C(=O)O)\Cl)/C(Cl)Cl,,1,0.08110141438459226,0.41889858561540777,0.5,11
N#C/C(=N\OC(=O)OC(C)(C)C)/c1ccccc1,,,,,0.26666666666666666,1
COc1cc(C=O)c(cc1OC)OC,,0,0.39669117330163434,0.1033088266983656,0.5,24
S=C1SSC2=NCCN12,,,,,,0
C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,,0,0.2903841941613131,0.19109728732016834,0.48148148148148145,17
OCC12C(C=C(C(=O)C1O)C)OC1C3(C2(C)CC1O)CO3,,0,1.0,0.0,1.0,4
OCc1nc(N)nc(c1)C1CC1,,0,0.5833333333333334,0.0,0.5833333333333334,2
BrCc1cccc2-c3c4c(-c12)cccc4ccc3,,1,0.08611369990680334,0.9138863000931967,1.0,10
N[C@@H]1CCC[C@H](C1)N,,0,1.0,0.0,1.0,3
N#Cc1ccc(cc1)C[C@]12C[C@@H](CN2C(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)N=[N+]=[N-],,,,,0.21428571428571427,1
OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2,,1,0.0796311030054643,0.8266188969945357,0.90625,20
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
COP(=O)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,,0,0.2894736842105263,0.2894736842105263,0.5789473684210527,2
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCC,,1,0.0,0.7222222222222222,0.7222222222222222,6
C[C@@H]1CCC[C@@H](N1CCC[C@](c1ccccn1)(c1ccccc1)O)C.Cl,,0,0.8776535291402229,0.06971489191240858,0.9473684210526315,9
COc1ccc(cc1)CN(c1ncccn1)CCN(C)C,,0,0.9411764705882353,0.0,0.9411764705882353,2
CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)COC(=O)c1ccco1)CC,,1,0.0,0.6129032258064516,0.6129032258064516,3
COc1ccccc1N,,1,0.06572052976644988,0.823168359122439,0.8888888888888888,12
Nc1ccc2c(n1)c1ccccc1cc2,,1,0.1461062818066719,0.4372270515266615,0.5833333333333334,129
CN(CCOC(c1ccccc1)c1ccccc1)C,,0,0.75,0.0,0.75,14
OCCOCCOCCO,,0,1.0,0.0,1.0,4
Clc1ccc2c3c1ccc1c3c(cc2)ccc1,,1,0.2385589094449854,0.6364410905550146,0.875,4
COc1cc2oc(c3ccc(cc3)O)c(c(=O)c2cc1OC)O,,1,0.32355858594379494,0.4383461759609669,0.7619047619047619,7
CC(=O)C,,0,0.3363997728563316,0.06360022714366836,0.4,14
CN(C[C@@H](Cl)C)C,,1,0.08625336927223719,0.1994609164420485,0.2857142857142857,7
Nc1ccc2c(c1)CN1C(=N2)c2c(C1=O)cccc2,,1,0.165671511635444,0.42523757927364697,0.5909090909090909,27
C[n+]1c2ccccc2c(c2c1cccc2)N,,1,0.0,0.9,0.9,6
O=C/C=C/C=C/c1ccc(cc1)[N+](=O)[O-],,1,0.08203257176591545,0.41796742823408456,0.5,394
ClCC(=O)O[C@H](P(=O)(OC)OC)C(Cl)(Cl)Cl,,0,1.0,0.0,1.0,5
OC(=O)c1ccccc1C(=O)O,,0,0.6666666666666666,0.0,0.6666666666666666,3
NN(C(=O)C)C(=O)C,,0,0.125,0.125,0.25,2
Cn1c(N)nc2c1cc1cnccc1n2,,1,0.0,0.5789473684210527,0.5789473684210527,2
OC1C=Cc2c(C1O)ccc1c2nccc1,,1,0.3870967741935484,0.6129032258064516,1.0,2
CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C.Cl,,,,,0.95,1
COCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,,1,0.0,0.7058823529411765,0.7058823529411765,4
Clc1nc2ccccc2nc1Cl,,1,0.13639442208129005,0.23860557791870993,0.375,35
C1CCC2C(C1)c1ccccc1C=C2,,1,0.21997929606625258,0.4050207039337474,0.625,3
CC(c1cc(N)c(cc1N)[N+](=O)[O-])C,,0,0.37593984962406013,0.33834586466165417,0.7142857142857143,2
Nc1ccc(c(c1)[N+](=O)[O-])c1ccc(cc1N)[N+](=O)[O-],,1,0.0,0.8333333333333334,0.8333333333333334,22
COC1=CC(=O)C(=O)C(=C1)C(C)(C)C,,0,0.3213627687411365,0.14017569279732503,0.46153846153846156,11
CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,,0,0.6606090574803893,0.2143909425196107,0.875,97
O=NN1CSCC1,,1,0.1626794258373206,0.2817650186071239,0.4444444444444444,8
[O-][N+](=O)c1cnc(n1C)C(c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)O,,0,0.46025569760978324,0.39688715953307396,0.8571428571428571,2
COc1cc(O)ccc1Nc1c2ccccc2nc2c1cccc2,,1,0.0,0.6666666666666666,0.6666666666666666,3
c1ccc2c(c1)c1sc3c(c1cc2)cccc3,,1,0.12236537964396269,0.42308916581058276,0.5454545454545454,231
NNc1scc(n1)c1ccc(cc1)N,,1,0.07761600782585618,0.5473839921741438,0.625,54
COCCOC(=O)C,,1,0.0,0.6666666666666666,0.6666666666666666,2
O[C@@H]1[C@@H]2C[C@@]34[C@@H]5[C@H]1[C@@]1(C(=C2O)C(=O)c2c(C1=O)c(O)c(cc2O)C)C[C@@H]([C@H]5O)C(=C3C(=O)c1c(C4=O)c(O)c(cc1O)C)O,,0,0.782608695652174,0.0,0.782608695652174,3
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCCC2,,1,0.06499716220523866,0.9350028377947613,1.0,14
CSCC[C@@H](C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl,,0,1.0,0.0,1.0,5
CCOC(=O)[C@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,,0,0.7142857142857143,0.0,0.7142857142857143,4
CC(OC(Cl)(C)C)(Cl)C,,,,,,0
Cc1nc(C)cc(c1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)[nH]c1=O,,1,0.0,0.7407407407407407,0.7407407407407407,3
CC(CC1NC(=O)C(C)N(C)C(=O)CNC(=O)/C(=C\c2ccccc2)/N(C1=O)C)C,,0,0.3333333333333333,0.0,0.3333333333333333,7
O=NN1CN2CN(C1)CN(C2)N=O,,1,0.0,0.25,0.25,4
Oc1cc2OC(Cc2c2c1c(=O)c1c(n2C)cccc1)C1(C)CO1,,1,0.0,1.0,1.0,2
COP(=O)([C@@H](C(Cl)(Cl)Cl)O)OC,,0,1.0,0.0,1.0,3
CC(C(O)C)O,,0,0.7209003215434084,0.27909967845659167,1.0,18
CC(=O)n1cncc1,,,,,0.36363636363636365,1
CCCC[C@H](COC(=O)c1ccccc1C(=O)O)CC,,0,0.8,0.0,0.8,13
C=O,,,,,,0
Cc1cc(C)nc(n1)N,,0,0.6666666666666666,0.0,0.6666666666666666,8
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)O,,1,0.23749938854375582,0.5625006114562442,0.8,8
CCCCC(CCCC)(CCC)S,,0,0.4594682022440957,0.04053179775590429,0.5,123
CC([N+](=O)[O-])(Cl)Cl,,1,0.08445945945945947,0.16554054054054057,0.25,9
Nc1ccc(cc1)N=Nc1cccc(c1N)N,,1,0.0,0.7,0.7,6
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)C(O)CCO2,,0,0.7307692307692307,0.0,0.7307692307692307,2
CN([C@H](CN1c2ccccc2Sc2c1cccc2)C)C,,0,0.478458797630699,0.050952967075183424,0.5294117647058824,8
NCCCCC(C(=O)O)N,,0,0.5384615384615384,0.0,0.5384615384615384,2
CC(=O)Nc1ccc(c(c1)N)C,,1,0.1951219512195122,0.42026266416510316,0.6153846153846154,3
CN(N=O)C[C@@H](CO)O,,1,0.0,0.5833333333333334,0.5833333333333334,2
O=C(C1=C(O)c2sccc2S(=O)(=O)N1C)Nc1ccccn1,,,,,,0
CC[C@@H]1NC(=O)c2c(N1)cc(c(c2)S(=O)(=O)N)Cl,,0,0.3333333333333333,0.0,0.3333333333333333,5
O[C@@H]1C=Cc2c([C@H]1O)cc(c1c2cc2ccccc2c1)C,,1,0.06929834108176054,0.9307016589182395,1.0,30
C/C=C\c1ccc(c(c1)OC)O,,0,0.9033406765703552,0.09665932342964477,1.0,9
CC(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)C,,1,0.3412423796904117,0.4087576203095883,0.75,9
[O-][N+](=Nc1ccc(c(c1)N)C)c1ccc(c(c1)N)C,,0,0.5714285714285715,0.4285714285714286,1.0,3
c1cc2ccc3c4c2c(c1)ccc4cc1c3[C@@H]2O[C@@H]2C=C1,,1,0.09099833301004044,0.4384134316958419,0.5294117647058824,254
Nc1cc2nc3ccccc3nc2cc1N,,1,0.0,0.6666666666666666,0.6666666666666666,6
CC(=O)OCc1c2ccccc2c(c2c1c1ccccc1cc2)C,,1,0.0,1.0,1.0,11
COc1cc(ccc1OC)CC1CO1,,1,0.0,1.0,1.0,7
O=C1C=Cc2c(C1=O)ccc1c2c(C)c2ccccc2c1C,,1,0.3077610802140444,0.4700166975637335,0.7777777777777778,5
Cc1ccccc1N=Nc1c(O)ccc2c1cccc2,,1,0.3380456452939618,0.6619543547060381,1.0,20
CCc1ccc(cc1)C,,0,0.5714285714285714,0.0,0.5714285714285714,2
[O-][N+](=O)c1cnc(s1)N,,1,0.022385358047911093,0.2553924197298667,0.2777777777777778,11
O[C@@H]([C@@H](C(=O)O)O)C(=O)O,,0,0.8000000000000002,0.0,0.8,2
O1CCN(CC1)SSN1CCOCC1,,0,0.2019446522064323,0.08376963350785341,0.2857142857142857,3
ClCC(=O)OC(C)C,,0,0.3754663707325813,0.06897807371186308,0.4444444444444444,10
Cn1c(N)nc2c1ccc1c2nc(c(n1)c1ccccc1)c1ccccc1,,1,0.0,0.6470588235294118,0.6470588235294118,6
[N-]=[N+]=NC[C@@H](CO)O,,1,0.18293020730612833,0.3726253482494272,0.5555555555555556,19
CCSCCSP(=S)(OC)OC,,0,0.35671061162740436,0.0718608169440242,0.42857142857142855,11
OC1C2OC2c2c(C1O)ccc1c2cc2ccc3c(c2n1)cccc3,,1,0.08797900238311217,0.7756573612532516,0.8636363636363636,18
Clc1cc(Cl)nc(n1)N,,0,0.3333333333333333,0.0,0.3333333333333333,3
Fc1cc(F)c2c(c1)nccc2,,1,0.17123949012040446,0.444145125264211,0.6153846153846154,100
Clc1cc2Oc3c(Oc2cc1Cl)cc(c(c3Cl)[N+](=O)[O-])Cl,,1,0.23057579851460192,0.412281344342541,0.6428571428571429,45
[O-][N+](=O)c1ccc2c(c1)oc1c2cc(cc1)[N+](=O)[O-],,1,0.0,0.8461538461538461,0.8461538461538461,6
CCCCCCCCC,,0,1.0,0.0,1.0,6
Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1cc(O)c(c(c1)O)O,,1,0.0,0.55,0.55,3
O=C1C=Cc2c(C1=O)ccc1c2c(C)cc2c1cccc2,,1,0.3181885463300285,0.40403367589219363,0.7222222222222222,5
NC1=N[C@@H](CS1)C(=O)O,,,,,,0
Oc1ccccc1,,0,0.6425860857343642,0.15741391426563597,0.8,5
CCO/N=C(/C1=C(O)CC(CC1=O)(O)C1CCCS(=O)C1)\CCC,,0,0.7083333333333334,0.0,0.7083333333333334,3
COc1cc2C(=O)c3cc(C)cc(c3C(=O)c2c(c1O)O)O,,1,0.18610423034705129,0.5786016520058899,0.7647058823529411,5
C1O[C@H]1C=O,,1,0.08873239436619719,0.16126760563380282,0.25,6
Cc1cc(O)c2c(c1O)C(=O)c1c(C2=O)c(O)ccc1O,,1,0.0,0.6923076923076923,0.6923076923076923,4
OCP(CO)(CO)CO,,,,,0.5,1
COc1cc(cc(c1OC)OC)C1OCC2C1COC2c1cc(OC)c(c(c1)OC)OC,,0,0.21850600820229774,0.09399399179770229,0.3125,16
OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O,,0,0.3116469657099423,0.2439085898456133,0.5555555555555556,61
O=C(c1ccc(cc1)C(=O)O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,,0,0.65,0.0,0.65,4
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O,,0,0.48966346153846146,0.11033653846153846,0.6,6
Cc1ccc(cc1)S(=O)(=O)O.CCOC[C@H](COc1ccc(cc1)NC(=O)CC[S+](C)C)O,,0,0.4282690125731965,0.2754346911305072,0.7037037037037037,19
N#N=NC(c1ccccc1)c1ccccc1,,1,0.09929078014184396,0.2340425531914893,0.3333333333333333,8
CCc1cnccn1,,0,0.5,0.0,0.5,5
ClCCN(c1ccc(cc1)CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C)CCCl,,0,0.6470588235294118,0.0,0.6470588235294118,3
CS(=O)(=O)OCCCNCCCOS(=O)(=O)C,,1,0.023203418528822132,0.5323521370267335,0.5555555555555556,15
CC(=O)Nc1ccc(c(c1)N=Nc1cc(ccc1C)NC(=O)C)C,,0,0.38930067676442154,0.22608393862019388,0.6153846153846154,3
O=C1c2ccccc2-c2c1ccc1c2c2ccccc2cc1,,1,0.40078951422718156,0.5083013948637276,0.9090909090909091,12
C1CCC(CC1)N1C2C1c1ccccc1-c1c2cccc1,,1,0.15806051364241344,0.8419394863575866,1.0,162
[O-][N+](=O)c1cc2ccccc2c2c1c(ccc2)[N+](=O)[O-],,1,0.02557712749436437,0.8910895391723023,0.9166666666666666,74
OCCNC(=O)c1c(I)c(C(=O)NCC(CO)O)c(c(c1I)N(C(=O)C)CC(CO)O)I,,0,0.8571428571428571,0.0,0.8571428571428571,2
OCCn1c(=O)n(CCO)c(=O)n(c1=O)CCO,,,,,0.3,1
BrCC(=O)c1ccc(cc1)Br,,0,0.5239469578783151,0.07605304212168486,0.6,19
CCCCCCN(C(=O)N)N=O,,1,0.0,0.9090909090909091,0.9090909090909091,2
CCOCC,,0,0.6221383341451535,0.12786166585484657,0.75,13
CC(C(C(=O)OCC1CCN2C1CCC2)(C(O)C)O)C,,0,0.38461538461538464,0.0,0.38461538461538464,2
CCCC(=O)OCc1ccc(cc1)[N+](=O)[O-],,0,0.5921370359191065,0.2828629640808934,0.875,6
Fc1cccc2c1cccn2,,1,0.08288657821889495,0.6313991360668193,0.7142857142857143,8
O=C/C=C/c1ccc(cc1)N(C)C,,0,0.2727272727272727,0.2727272727272727,0.5454545454545454,2
ClCC(=O)Nc1snc2c1ccc(c2)Cl,,1,0.3067602040816327,0.4579456782713085,0.7647058823529411,5
[O-][N+](=O)c1cc(C)c2c(c1)cccc2,,1,0.04106552234460737,0.7446487633696783,0.7857142857142857,18
CCOC(=O)CC(=O)C,,0,0.5833333333333334,0.0,0.5833333333333334,2
N1C2C1c1cscc1-c1c2csc1,,1,0.0,1.0,1.0,3
CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,,0,0.5926435688816013,0.016052083292311912,0.6086956521739131,27
c1cc2[C@@H]3O[C@@H]3c3c2c(c1)c1cc2ccccc2cc1c3,,1,0.0,1.0,1.0,27
COc1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4,,1,0.2530002774125849,0.4528820755285916,0.7058823529411765,6
CC(=O)Nc1ccc2-c3c(Cc2c1OC(=O)c1ccccc1)cccc3,,0,0.4011593629176456,0.32611336435508176,0.7272727272727273,6
O=Cc1ccc(cc1)[N+](=O)[O-],,1,0.0,0.8181818181818183,0.8181818181818182,5
COc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,,0,0.7058823529411765,0.0,0.7058823529411765,4
C=CC(=C)Cl,,,,,0.25,1
CCCCN(COC(=O)C)N=O,,1,0.0,0.5999999999999999,0.6,3
CCC(=O)N(c1ccc2c(c1)cccc2)O,,1,0.0,0.9166666666666666,0.9166666666666666,3
N=C1CCC(=N)c2c1c(O)c1c(c2O)cccc1,,1,0.0991836608482049,0.26445270278815874,0.36363636363636365,39
OC(=O)O.N.N,,0,1.0,0.0,1.0,2
Oc1cc(Cl)cc(c1)Cl,,0,0.5555555555555556,0.0,0.5555555555555556,2
[O-][N+](=O)c1ccc2c(c1)ccc1c2cccc1,,1,0.0415991215823488,0.9584008784176511,1.0,85
Oc1nsc2c1cccc2,,1,0.0792710226225277,0.38739564404413895,0.4666666666666667,17
C1=COc2c(C=C1)c1cc3ccccc3cc1c1c2cccc1,,1,0.05954384243277058,0.31545615756722944,0.375,264
ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1cccc(n1)C(F)(F)F)Cl,,,,,,0
[O-][N+](=O)/C=C/c1ccco1,,0,0.28329839213958374,0.15420160786041615,0.4375,11
ClCC(=O)CCl,,0,0.3650306748466257,0.1349693251533742,0.5,3
[O-][N+](=O)c1ccc(c(c1)Cl)N,,1,0.0940517844646606,0.6332209428080667,0.7272727272727273,7
Cc1cc2cc3ccccc3cc2c2c1cccc2,,1,0.13856960040977145,0.8614303995902286,1.0,63
Clc1ccc(c(c1)O)Cl,,0,0.7142857142857143,0.0,0.7142857142857143,4
Clc1ccc(cc1)[S@](=O)C,,0,0.7129929644099348,0.2870070355900653,1.0,60
Cc1c2[C@H]3O[C@H]3c3c(-c2c(c2c1cccc2)C)cccc3,,1,0.0,1.0,1.0,8
Nc1ccccc1,,1,0.12409972299168978,0.6759002770083103,0.8,15
O[C@@H]1OC(=O)C=C1CCl,,1,0.0,1.0,1.0,11
C[C@H]1CO1,,1,0.12409076533839343,0.3759092346616066,0.5,38
ONc1cc(ccc1C)[N+](=O)[O-],,1,0.1081949333562512,0.49180506664374884,0.6,475
O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)Cl,,0,0.36941900821584744,0.245965607168768,0.6153846153846154,5
Fc1cccnc1,,1,0.1763111477257574,0.25226028084567115,0.42857142857142855,27
Nc1ccc2c(n1)n1ccccc1n2,,1,0.042228197643814,0.5688829134672972,0.6111111111111112,13
OC(=O)c1ccccc1C,,0,0.5454545454545454,0.0,0.5454545454545454,2
OC[C@H]1O[C@H](C[C@H]1O)n1cc(Br)c(=O)[nH]c1=O,,0,0.474141441446623,0.175858558553377,0.65,18
Oc1cccc2c1c1ccc3c(c1cc2)cccc3,,1,0.2735130649242871,0.6153758239646017,0.8888888888888888,21
OCc1nn(c(=O)n1C(F)F)c1cc(CCC(=O)O)c(cc1F)Cl,,0,0.7916666666666666,0.0,0.7916666666666666,4
OC[C@]1(C)C=C2C(=C(C)C3([C@@](C2=O)(C)O)CC3)[C@H]1O,,1,0.0,0.7894736842105263,0.7894736842105263,2
O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)C,,1,0.0,0.6666666666666666,0.6666666666666666,5
Oc1ncc(cc1N)c1ccncc1,,1,0.20704249612441253,0.2929575038755875,0.5,26
CCN(c1ccc(cc1)N=O)CC,,0,0.42161298908703754,0.19377162629757785,0.6153846153846154,3
Cc1ccc2c(c1O)NC(O)C1N(C2=O)C=C(C1)/C=C/C(=O)N,,,,,,0
Oc1[nH]nc2c1cccc2,,1,0.17728907805746355,0.20732630655792111,0.38461538461538464,38
Nc1ccc(cc1)c1[n+](C)c2cc(N)ccc2c2c1cc(N)cc2,,1,0.0,0.6470588235294118,0.6470588235294118,6
COc1ccc(cc1)/C=C/C(=O)c1ccccc1,,0,1.0,0.0,1.0,11
C=CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-])CC=C,,1,0.0,0.7666666666666667,0.7666666666666667,2
O=C(NC(C)(C)C)/C=C/c1ccc(o1)[N+](=O)[O-],,1,0.0,0.7058823529411765,0.7058823529411765,13
CCCCCC(=O)O,,0,1.0,0.0,1.0,12
O[C@@H](c1ccccc1)C#N,,0,0.5920824357655192,0.04428120059811708,0.6363636363636364,12
N#Cc1cc(C)c2c(c1)c(=O)n1c(n2)c(Cl)ccc1,,0,0.5640319037963972,0.07233173256723902,0.6363636363636364,6
Cc1ccc2c(c1)cc1c(n2)c2ccccc2cc1,,1,0.16447854511360566,0.7105214548863944,0.875,23
O=C1c2ccc3c(c2-c2c1ccc1c2cccc1)cccc3,,1,0.4309363877217866,0.46906361227821336,0.9,11
ClC(C(=C(C(=O)O)Cl)C(Cl)Cl)Cl,,1,0.07811191189032733,0.5218880881096727,0.6,13
C#CC(c1ccccc1)(c1ccccc1)OC(=O)NC1CCCCC1,,1,0.0,0.8125,0.8125,2
Nc1c2ccccc2cc2c1cccc2,,1,0.08312342569269521,0.5835432409739715,0.6666666666666666,8
O=NN(CC(=O)C)CC(=O)C,,1,0.051802209744611485,0.44819779025538853,0.5,14
[O-][N+](=O)c1cccc(c1)C(F)(F)F,,0,0.3952801565199237,0.22010445886469177,0.6153846153846154,11
Brc1c(Oc2c(Br)c(Br)c(c(c2Br)Br)Br)c(Br)c(c(c1Br)Br)Br,,0,0.625,0.0,0.625,7
Cc1ccc2c3c1ccc1c3c(c2=O)ccc1,,1,0.22762521925000984,0.49964750802271746,0.7272727272727273,16
Fc1ccc(cc1)Cn1c(nc2c1cccc2)N1CCC(CC1)N(c1nccc(n1)O)C,,0,0.5984504512544763,0.12568747978000647,0.7241379310344828,4
COc1c2ccc(=O)oc2c(c2c1cco2)OC,,1,0.23076923076923078,0.5192307692307693,0.75,3
FC(C(F)(F)F)(Cl)F,,,,,0.3333333333333333,1
OC(=O)c1ccccc1O,,0,0.6999999999999998,0.0,0.7,3
O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,,,,,0.3448275862068966,1
ClC1=C(Cl)C(C(=C1Cl)Cl)(Cl)Cl,,,,,0.3333333333333333,1
Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,,0,0.43564793717016076,0.01889751737529381,0.45454545454545453,45
N[C@@H]1C[C@H]1c1ccccc1,,0,0.2666756441332256,0.06665768920010774,0.3333333333333333,14
Oc1ccc2-c3c4c(-c2c1)ccc(c4ccc3)[N+](=O)[O-],,1,0.03790944306134166,0.9620905569386584,1.0,48
CCCCC=C,,0,0.8571428571428571,0.0,0.8571428571428571,6
OC(=O)C(NC(=O)COc1cc(Cl)c(cc1Cl)Cl)CC(=O)O,,0,0.7368421052631579,0.0,0.7368421052631579,8
CCCCN(/C(=N/O)/C=O)N=O,,1,0.0,0.5714285714285714,0.5714285714285714,18
Nc1ccc(c(c1)[N+](=O)[O-])N,,1,0.08944530490913814,0.9105546950908618,1.0,23
Fc1ccnc2c1cccc2,,1,0.1498291658785958,0.3835041674547376,0.5333333333333333,196
FC(=C(F)F)Cl,,,,,,0
O=C(c1ccc(cc1)C(=O)C)NN(C(C)(C)C)C(=O)c1cc(cc(c1)C(=O)O)C(=O)O,,0,0.5039196543698189,0.11512796467780018,0.6190476190476191,22
CCOc1cc2C(=O)CCc2c2c1c1ccccc1cc2,,1,0.28150203783317,0.46849796216683,0.75,6
O=C1c2ccccc2-c2c1cccc2,,1,0.3689080484580864,0.40886972931969134,0.7777777777777778,13
CCS(=O)(=O)c1nc2n(c1S(=O)(=O)NC(=O)NC(=O)N)cccc2,,0,0.75,0.0,0.75,2
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])Cl,,1,0.10392039544049833,0.532443240923138,0.6363636363636364,386
[O-][N+](=O)c1cnc(s1)NC(=O)NCC,,1,0.10257925334601077,0.6033030995951658,0.7058823529411765,7
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[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O,,0,1.0,0.0,1.0,10
C[C@H](CN1C[C@@H](OC1=O)C)O,,,,,1.0,1
[O-][N+](=O)C1=Cc2c3c1cccc3cc1c2ccc2c1cccc2,,1,0.0,0.875,0.875,6
COC(=O)c1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-],,1,0.0,0.7307692307692307,0.7307692307692307,11
O[C@H]1[C@H](O)c2cccc3c2c2c1ccc(c2cc3)[N+](=O)[O-],,1,0.052643856015714224,0.9473561439842857,1.0,40
NNS(=O)(=O)c1ccc(cc1)C,,0,0.26395329301274745,0.19758516852571414,0.46153846153846156,56
ONc1nc(N)nc2c1[nH]cn2,,1,0.0,0.6153846153846154,0.6153846153846154,2
OC[C@H](C(=O)NNCc1ccc(c(c1O)O)O)N.Cl,,1,0.15945922523615563,0.7817172453520795,0.9411764705882353,8
[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Cl,,1,0.08083227063275332,0.41916772936724667,0.5,487
O=Nc1ccc2-c3c(Cc2c1)cccc3,,1,0.09463566951730605,0.4508188759372394,0.5454545454545454,212
ClCCN(c1ccc(cc1)C[C@@H](C(=O)O)N)CCCl,,1,0.4086565967952294,0.5913434032047707,1.0,31
CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,,0,0.35294117647058826,0.35294117647058826,0.7058823529411765,2
Clc1ccc2-n3cnnc3CN=C(c2c1)c1ccccc1,,0,0.49144343205909596,0.11725222011481717,0.6086956521739131,13
C1=COc2c(C=C1)c1ccccc1c1c2cc2ccccc2c1,,1,0.05954384243277058,0.31545615756722944,0.375,264
CCN(CC)N,,0,0.25,0.0,0.25,2
C[C@H]1CC[C@H]2[C@@H]([C@@]3([C@@H]1C=CC3=O)C)OC(=O)C2=C,,0,1.0,0.0,1.0,2