smiles,logP
CC(=O)Nc1cc(c(O)cc1)C(C)(C)C,2.605
N[C@@H](CCC(N)=O)C(O)=O,-3.395
CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2(O)C#C,3.355
CC(C)N1C(=O)c2ccccc2NS1(=O)=O,2.585
CC(=O)Nc1cc(C(C)C)c(O)cc1,1.955
Cc1cc(NC(C)=O)c(C)cc1O,0.845
CC(=O)Nc1c(C)c(C)c(O)cc1,0.815
CC(=O)Nc1c(C)cc(O)cc1C,0.555
CC(=O)Nc1ccc(O)c(C)c1,1.035
CC(=O)Nc1c(C)c(C)c(O)cc1C,0.995
CN(C)C(=O)c1ccc[n]c1S(=O)(=O)NC(=O)Nc1[n]c(cc([n]1)OC)OC,0.255
O=C1NC(=O)C(c2ccccc2)(c2ccccc2)C(=O)N1,1.715
C/C(=C\C(=O)N(C)C)/OP(=O)(OC)OC,-0.245
CC(=O)Nc1c(C)c(C)c(O)c(C)c1C,1.1949999999999998
CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O,-1.6549999999999998
CC(=O)Nc1ccc(O)cc1C,0.415
[O-][n+]1ccccc1,-1.4449999999999998
COC(C)(C)C,1.185
CC(=O)Nc1cc(C)c(O)c(C)c1,1.355
[O-][N+](=O)c1c(Cl)c(Cl)cc(Cl)c1Cl,4.135
CC(=O)Nc1cc(CC)c(O)c(CC)c1,2.115
[CH3:1][C:2]([CH3:3])([CH3:4])[C:5](=[O:6])[C@@H:7]([O:8][C:9]1=[CH:15][CH:14]=[C:12]([Cl:13])[CH:11]=[CH:10]1)[N:16]1[CH:17]=[N:18][CH:19]=[N:20]1,3.015
c1c(C(C)(C)C)c(O)cc(C)c1NC(=O)C,2.425
C1(=O)NC(=O)NC(=O)C1(C(C)CC)CC(Br)=C,1.96
CC(=O)Nc1c(C)c(C)c(O)c(C)c1,1.06
CC(C)=O,0.0
OC1=CC=C(C=C1)C1(OC(=O)C2=CC=CC=C12)C1=CC=C(O)C=C1,2.6500000000000004
CC(=O)Nc1cc(CC)c(O)cc1,1.55
NC(=O)c1c(Cl)cccc1Cl,1.01
OC(=O)C1=CC=CC=C1,2.004
Clc1cccc(Cl)c1-c1ccccc1,5.218
[O-][N+](=O)c1cc(c(O)c(c1)[N+]([O-])=O)[N+]([O-])=O,1.22
CCOP(=S)(Oc1cc(Cl)c(Br)cc1Cl)OCC,5.915
CC1=CC(O)=C(C)C(C)=C1,2.965
CC(C)CC(C)N,1.435
NC1=NC(=O)N(C=C1)[C@@H]1CS[C@H](CO)O1,-1.165
Clc1ccc(cc1)-c1cc(Cl)c(Cl)cc1Cl,6.4350000000000005
CCCCCCCCCCO,4.253333333333333
Clc1cc(Cl)cc(c1)-c1cc(Cl)cc(Cl)c1,6.5325
c1c2ccc3ccccc3c2cc2c3ccccc3ccc21,6.8293333333333335
Cc1c(C)cccc1C,3.766333333333333
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,2.733333333333333
NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O,2.43
ClC1C=CC(Cl)C(Cl)C1Cl,3.332
O=C(O)c(c(O)ccc1Br)c1,3.1766666666666663
Clc1cc(-c2ccc(Cl)c(Cl)c2Cl)c(Cl)cc1,6.452500000000001
[O-][N+](=O)c1cccc2[n]cccc12,1.63
CN(C(=O)C(Cl)Cl)C1=CC=C(O)C=C1,2.01
NC(CC1=CNC2=CC=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(O)=O,-0.7
CCOC(=O)C(C)OC1=CC=C(OC2=NC3=C(O2)C=C(Cl)C=C3)C=C1,4.35
CCCC(=O)OCC(CC1=CN=CN1C)C(CC)C(=O)OCC1=CC=C(C)C=C1,4.1
Clc1ccc(Cl)c(-c2ccc(Cl)c(Cl)c2Cl)c1Cl,6.8100000000000005
O=C(NC(C)CC)C=C(Br)c(cccc1)c1,3.335
Clc1cc2Oc3ccccc3Oc2cc1,5.225
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,-2.875
ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,6.734999999999999
CCCCCCCCC(=O)OC,4.095000000000001
COCCN(C(=O)CCl)c1c(C)cccc1C,2.395
c1cc2N=NN(CCCCC(=O)O)c2cc1,0.7050000000000001
N1C=CC(=O)C(O)=C1CC,-0.175
NC(N)=O,-1.885
[Cl-].C[N+](C)=C1C=CC(C=C1)=C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C,0.735
O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl,2.575
CCOC(=O)C(=C1SC=CS1)C(=O)OCC,2.675
CC1(C)[C@H]2C[C@@H](O)[C@]1(C)CC2,2.97
CC(C)NC[C@@H](O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1,2.583333333333333
N[Pt](N)(Cl)Cl,-2.1677777777777774
CN1C(=O)CN=C(c2cc(Cl)ccc12)C1CCCCC=1,2.98
CCOC(=O)C1=C(COCCN)NC(C)=C([C@@H]1C1=CC=CC=C1Cl)C(=O)OC,3.52
C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C2=C(O)C2=C1C=CC=C2O,0.1999999999999999
CCN(CC)C(=O)CCC(=O)OCN1N=CC2=C1N=CNC2=O,0.0
c1c(O)c(O)ccc1CC(N)C(=O)OCc2ccccc2,1.28
NNC(=O)C1=CC=NC=C1,-0.92
FC(F)(F)c1[nH]c2ccc[n]c2[n]1,1.16
CC(C)OC(=O)C(=C1SCCS1)C(=O)OC(C)C,3.1
Clc3cc2Oc1c(Cl)cc(Cl)c(Cl)c1Oc2cc3Cl,6.42
CCN(CC)C(C)CN1C2=CC=CC=C2SC2=CC=CC=C12,4.984999999999999
CC(C)CCC(O)=O,2.005
CC(C)C(C)C,3.635
CN[C@H](C)[C@@H](O)C1=CC=CC=C1,1.345
NC1=CC2=NC3=C(C=CC(N)=C3)C=C2C=C1,1.615
C[N+]([O-])=O,-0.1349999999999999
Nc1ccc(cc1)C(N)=O,-0.1949999999999999
COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C,2.015
[CH3:1][O:2][P@:3](=[S:4])([O:5][C:6]1=[C:13]([Cl:14])[CH:12]=[C:10]([Br:11])[C:8]([Cl:9])=[CH:7]1)[C:15]1=[CH:20][CH:19]=[CH:18][CH:17]=[CH:16]1,6.095
c1ccc2c3c(cccc31)c1cccc3cccc2c31,6.035
Clc1cc(Cl)c(-c2cccc(Cl)c2Cl)c(Cl)c1Cl,7.035
ClC(CCl)CCl,2.25
Nc1cc(Cl)c(Cl)c(Cl)c1Cl,4.289999999999999
COC(=O)/C=C\C(=O)OC,0.48
COC(=O)C=CC(=O)OC,0.48
CC(=O)SC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC33CCC(=O)O3)C12,2.52
CCCCOc2ccc(NC(=O)OCCN1CCCCC1)cc2,4.48
CCCOc2cccc(NC(=O)OCCN1CCCCC1)c2,4.27
CCCOc2ccc(NC(=O)OCCN1CCCCC1)cc2,3.99
CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O,3.22
COC1=CC2=C(NC=C2CCNC(C)=O)C=C1,1.39
[CH3:1][CH2:2][CH2:3][C@@H:4]([CH3:5])[C:6]1([CH2:7][CH:8]=[CH2:9])[C:10](=[O:11])[NH:12][C:13](=[O:14])[NH:15][C:16]1=[O:17],2.18
CC(=O)c1ccc(N)cc1,0.62
CCOc1ccccc1NC(=O)OCCN2CCCCC2,3.38
[O-][N+](=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,4.43
C=CCCC=C,2.66
CCOc2cccc(NC(=O)OCCN1CCCCC1)c2,3.56
CCCCOc2cccc(NC(=O)OCCN1CCCCC1)c2,4.83
Clc1cc(Cl)c2c3c(cccc3Cl)oc2c1Cl,6.1
CC(C)=C,2.55
CCCCCOc2cccc(NC(=O)OCCN1CCCCC1)c2,5.29
CN(N=O)C(=O)NC1C(O)OC(CO)C(O)C1O,-1.0716666666666663
c1cc2ccc3cccc4c3c2c2c3c4cccc3ccc21,6.425
CCOc2ccc(NC(=O)OCCN1CCCCC1)cc2,3.205
ClC1=CC=C(\C=C\N(=O)=O)C=C1,2.645
COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1,2.625
CC1CCC(=O)CC1,1.585
[O-][N+](=O)\C=C\C1=CC=CC=C1Cl,2.645
[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CS1)C(O)=O,-0.205
NC1=NC2=C(N=CN2COC(CO)CO)C(=O)N1,-1.865
OC(=O)Cc1ccccc1,1.205
O=C(O)C(N)CC(=O)N,-3.615
[CH3:1][CH:2]([CH3:3])[NH:4][CH2:5][C@@H:6]([OH:7])[CH2:8][O:9][C:10]1=[C:15]([O:16][CH2:17][CH:18]=[CH2:19])[CH:14]=[CH:13][CH:12]=[CH:11]1,2.305
Clc1cc(Cl)c(cc1)-c1cc(Cl)c(Cl)cc1,6.105
CCCCCOc2ccc(NC(=O)OCCN1CCCCC1)cc2,5.105
Clc1cc(Cl)c(cc1)-c1ccccc1Cl,5.964499999999999
ClC1=CC(=C(Cl)C=C1)C1=C(Cl)C=CC=C1Cl,5.7
Cl[Pt]1(Cl)(Cl)(Cl)N[C@@H]2CCCC[C@H]2N1,-1.2413333333333334
c1c2c3ccccc3ccc2cc2c3ccccc3ccc21,6.8256
CCCCCCCCCCc1ccccc1,7.223333333333333
O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,2.57
COc2ccc(NC(=O)OCCN1CCCCC1)cc2,2.75
OC1=CC=C(O)C=C1,0.79
OC(=O)C1=CC=C(Cl)C(=C1)[N+]([O-])=O,2.33
OC(CNCCNC(=O)Cc1ccccc1)COCc2ccccc2,1.25
Oc1ccc(cc1)Oc1ccccc1,3.55
COCC1=C(C2=CC=C(F)C=C2)C(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)=C(C(C)C)N=C1C(C)C,3.6
CCCCCCCCCCCC(O)=O,4.4
OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1,4.4
CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,4.103333333333333
CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12,4.3133333333333335
Clc1cc(Cl)ccc1Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2,6.915
[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,3.675
OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12,2.1950000000000003
c1c(O)c(O)ccc1CC(N)C(=O)OC2CCCCC2,1.595
n1c(C#N)nccc1,-0.1149999999999999
NC(=O)C1=CC=CC=C1O,1.085
[O-][N+](=O)c1cc(F)ccc1F,2.055
COCCC1=CC=C(OC[C@@H](O)CNC(C)C)C=C1,2.145
CCCCCCC(C)=O,2.565
[CH3:10][C:1]1=[CH:9][CH2:5][C@@H:4]2[CH2:3][C@H:2]1[C:6]2([CH3:7])[CH3:8],4.635
CC(C)C,2.565
ClC1=CC(=C(Cl)C=C1)C1=C(Cl)C=C(Cl)C=C1Cl,6.305
Clc1cc(Cl)ccc1-c1cc(Cl)ccc1Cl,6.182
CCCCc1ccccc1,4.4145
[H:22][C@@:14]([OH:15])([CH2:16][NH:17][C:18]([CH3:19])([CH3:20])[CH3:21])[CH2:13][O:12][C:11]1=[C:6]([CH:7]=[CH:8][CH:9]=[CH:10]1)[CH:5]1[CH2:1][CH2:2][CH2:3][CH2:4]1,4.386666666666667
c1cc2C(O)C(O)C3CCCCC3c2cc1,2.266666666666667
CC(C)CN,0.9333333333333332
Clc1c(cc(Cl)c(Cl)c1Cl)-c1cc(Cl)c(Cl)cc1,7.45
ClC(Cl)C(Cl)(Cl)Cl,3.4889999999999994
Clc1cc(Cl)c(Cl)cc1-c1cccc(Cl)c1Cl,6.48
COc1cccc(Cl)c1,2.79
Clc1ccc(-c2ccccc2)c(Cl)c1Cl,5.67
ClC(Cl)=C(Cl)Cl,3.21
CCOC(=O)C(C)Oc1ccc(cc1)Oc1c[n]c2cc(Cl)ccc2[n]1,4.470000000000001
O=S1(=O)N=C(Cc2ccccc2)Nc2ccccc12,1.7
[H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2,0.5733333333333334
C1c2ccccc2-c2cc3ccccc3cc21,5.5845
Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl,3.88
CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C,0.4633333333333333
c1cccc2Nc3ccccc3Sc21,3.965
CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F,3.715
Clc1cccc2c1cccc2Cl,4.484999999999999
ClC1=CC(=C(Cl)C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1,7.285
CC(CCC(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,2.205
Clc1cc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)c(Cl)cc1,7.005000000000001
CN1C(=O)OC(C)(C)C1=O,-0.185
c1ccccc1C(N)C(=O)O,-1.885
CC(=C)C(=O)OCc1ccccc1,2.345
COC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,3.325
Clc1ccc(cc1)-c1ccccc1Cl,5.273
Cc1ccc(C)c2cccc(C)c12,5.0815
CC(C)(C)c1ccccc1,3.986
CC2CC1OC(=O)C(=C)C1C(O)C3(C)C2C=CC3(=O),0.61625
CCNc1[n]c(NC(C)(C)C)[n]c([n]1)SC,3.56
[O-][N+](=O)c1ccc(cc1)Oc1ccccc1,4.1
CN1CCN=C(c2cc(Cl)ccc12)c1ccccc1,4.23
Clc1cc2[n]cc[n]c2cc1,1.92
CCCC1CC(N(C)C1)C(=O)NC(C(C)O)C1OC(SC)C(O)C(O)C1O,0.38
NC(=N)NC(=O)C1=NC(Cl)=C(N)N=C1N,-0.08
COc1ccccc1C=CC(=O)O,2.3600000000000003
CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,2.88
COC1=CC=CC(=C1)[C@]1(O)CCCC[C@@H]1CN(C)C,2.49
CC(C)(C)OC(=O)/C=C/c1ccccc1C1C(C(=O)OCC)=C(C)NC(C)=C1C(=O)OCC,5.38
BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1,1.7966666666666666
CCCCCCCOc1ccccc1NC(=O)OCCN2CCCCC2,5.84
CC(=O)O[Pt](N)(Cl)(Cl)(NC1CCCCC1)OC(C)=O,-0.0312
Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl,3.808333333333333
COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O,3.333333333333333
BrC1=CC(Br)=C(OC2=C(Br)C=C(Br)C(Br)=C2)C(Br)=C1,7.603333333333333
Cc1cc(C)c(C)cc1,3.79975
Nc1ccc(Cl)c(Cl)c1Cl,3.505
ClCCCl,1.655
CCCCCCC#C,3.745
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2N1C(=O)[C@H](NC1(C)C)C1=CC=CC=C1)C(O)=O,1.125
CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1,3.475
CC(=O)CC(C)=O,0.225
c1ccc2C(O3)CC(N)C3c2c1,0.575
COP(=S)(Oc1cc(Cl)c(I)cc1Cl)OC,5.335
CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,5.365
ClC1=CC(Cl)=C(Cl)C(=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C=C1,6.905
Clc1cc(-c2cc(Cl)ccc2Cl)c(Cl)cc1,6.063333333333333
Nc1c(Cl)c(Cl)cc(Cl)c1Cl,4.343333333333333
OC(=O)CCC(=O)c1ccc(cc1)-c1ccccc1,3.4033333333333338
CCCOc1ccccc1NC(=O)OCCN2CCCCC2,4.0200000000000005
CCCCOc1ccccc1NC(=O)OCCN2CCCCC2,4.579999999999999
ClC1=CC2=C(C3=CC(Cl)=C(Cl)C=C3O2)C(Cl)=C1,6.5600000000000005
Clc1cc(Cl)c(Cl)c(-c2c(Cl)c(Cl)cc(Cl)c2Cl)c1Cl,7.56
CN1C2=CC=C(Cl)C=C2C(=N[C@H](O)C1=O)C1=C(Cl)C=CC=C1,2.55
Oc1c(Cl)cc(Cl)cc1Cl,3.86
CCl,1.08
c1cc(S(=O)(=O)N)ccc1S(=O)(=O)CCCCO,-0.43
ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl,7.38
BrC1=CC(Br)=C(Br)C=C1,4.49
OS(=O)(=O)C1=C(OC2=C(NC(=O)NC3=CC(Cl)=C(Cl)C=C3)C=C(Cl)C=C2)C=CC(Cl)=C1,1.72
C(F)(F)(F)c1ccc2C(C3)CC(N)C3c2c1,3.02
Clc1cc2c(c(Cl)c1Cl)c(Cl)ccc2Cl,6.63
N(N=O)(CCCl)C(=O)NC2CCCCC2O,1.545
ClCCCCC,2.964
Clc1cc(Cl)c(Cl)c(Cl)c1,4.716
S=C=NCc1ccccc1,2.995
ClC1=CC=C(C=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1,6.725
CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12,4.335
C1CNCCN1,-1.335
OC(=O)\C=C\C1=CC=C(O)C=C1,1.625
[CH3:14][CH2:13][CH2:12][O:11][C:9](=[O:10])[CH2:8][S:7][C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]1,2.525
COP(=S)(Oc1cc(Cl)c(Br)cc1Cl)OC,5.045
Nc1c(Cl)c(ccc1[N+]([O-])=O)Oc1ccccc1,4.205
CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N,1.065
CN(C)C(=O)Nc1ccc(cc1)C(C)C,2.64
CN1C(C)=C(C(C)C)C(=O)N1c1ccccc1,2.0933333333333333
COc1ccccc1NC(=O)OCCN2CCCCC2,2.91
COc2cccc(NC(=O)OCCN1CCCCC1)c2,3.12
CN(C)C(=O)Nc1cc(Cl)c(Cl)cc1,2.85
Clc1cc2c(cc1)cccc2Cl,4.596666666666667
CC1=CCC2CC1C2(C)C,4.6177777777777775
ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,3.875
CCCCCCCO,2.56
Cc1cc2ccc3ccccc3c2cc1,5.079666666666667
O=C1c2ccccc2C(=O)N1SC1CCCCC1,3.5
CC(C)(c1ccc(O)cc1)c1ccc(O)cc1,3.48
CN1C(CO)=NC=C1N(=O)=O,-0.19
Cn1c(N(=O)(=O))ncc1CO,-0.19
NCCc1c[nH]c2ccc(O)cc21,0.37
CC1=CC(=O)Oc2cc(O)ccc21,1.74
CCc1[n][n](C)c(C(=O)NCc2ccc(cc2)C(C)(C)C)c1Cl,4.77
Clc1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl,6.583333333333333
Clc1ccc(Cl)c(Cl)c1Cl,4.6808
OC(COC1=CC=CC2=C1C(=O)C=C(O2)C(O)=O)COC1=CC=CC2=C1C(=O)C=C(O2)C(O)=O,1.8233333333333333
Clc1ccccc1-c1ccccc1,4.52825
Clc1cc(-c2ccccc2)c(Cl)cc1,5.238666666666667
Oc1ccc(Cl)cc1Cl,3.01
Clc1cc(Cl)c(cc1)-c1ccc(Cl)c(Cl)c1Cl,6.455
Clc1cc(cc(Cl)c1Cl)-c1cc(Cl)c(Cl)c(Cl)c1,7.255
CCC1=CC2=C(S1)N(C)C(=O)CN=C2C1=CC=CC=C1Cl,3.335
CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1,3.3150000000000004
CC(C)C(C)(C)O,1.325
[CH3:12][CH2:11][CH2:10][C:8](=[O:9])[NH:7][C:6]1=[CH:5][C:4]([C:2]([CH3:1])=[O:3])=[C:15]([O:16][CH2:17][C@H:18]([OH:19])[CH2:20][NH:21][CH:22]([CH3:23])[CH3:24])[CH:14]=[CH:13]1,1.865
COC(=O)Nc1[nH]c2ccc(cc2[n]1)C(=O)c1ccccc1,2.9850000000000003
Nc1cc(ccc1)C(O)=O,0.495
O=S(=O)(N)c(ccc(c1)Cl)c1,0.995
CCN1CC(OC1=O)C(O)C(CC1CCCCC1)NC(=O)C(CC1=CNC=N1)NC(=O)C(CC1=CC=C(OC)C=C1)NC(=O)N1CC(O)C(O)C1,1.065
CC(=O)Nc1ccccc1OC,0.825
OC1=C2NC(=O)SC2=C(CCNCCCS(=O)(=O)CCCOCCC2=CC=CC=C2)C=C1,1.495
OC(=O)C1=CC=CC=C1NC1=CC(=CC=C1)C(F)(F)F,5.404999999999999
ClC1=CC(=C(Cl)C(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C=C1,7.115
CCOP(=S)(Oc1[n]c(Cl)c(Cl)cc1Cl)OCC,5.115
CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl,4.445
CC(O)(P(O)(O)=O)P(O)(O)=O,-3.645
ClC1=CC(=CC(Cl)=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl,7.365
C#Cc1ccccc1,2.3633333333333333
Cc1cc2ccc(C)cc2cc1,4.462
Nc1c(Cl)cc(Cl)cc1Cl,3.51
Clc1ccc(cc1)-c1ccc(Cl)cc1,5.37
CN(C(=S)OC1=CC2=CC=CC=C2C=C1)C1=CC=CC(C)=C1,5.25
CC1C=C(C)CCC1C=O,2.95
CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O,1.7200000000000002
OC(=O)CN1C=CC(=C1)C(=O)C1=CC2=C(C=CC=C2)C=C1,2.12
OC(=O)P(O)(O)=O,-1.95
C[n]1c(c[n]c1C(C)C)[N+]([O-])=O,1.21
CC(C)(C(=O)C1=CN=CC=C1)C1=CC=CN=C1,1.65
CC1=C(C(=C(C(C)=C1N(=O)=O)N(=O)=O)C(C)(C)C)N(=O)=O,5.050000000000001
CC1(C)C(C(=O)OC(C#N)c2cc(ccc2)Oc2ccccc2)C1(C)C,5.85
Clc2cccc3Oc1ccccc1Oc23,4.9
c1c(C(F)(F)F)cc2C(C3)CC(N)C3c2c1,3.06
[H]\C(=C(\[H])C1=CC=C(OC)C=C1)C(=O)OCC(CC)CCCC,5.949999999999999
Cc1cc2c(cc1C(C)=O)C(C)(C)CC(C)C2(C)C,5.550000000000001
CC1=CC[C@H](CC1)C(C)(C)O,3.13
CCCCN(C)C(=O)Nc1cc(Cl)c(Cl)cc1,3.95
CC(=O)c1c(C)c(c(c(c1C)[N+]([O-])=O)C(C)(C)C)[N+]([O-])=O,4.449999999999999
Clc2cc(Oc1ccccc1)c(Cl)c(Cl)c2Cl,6.16
Cc1c(Cl)cccc1Cl,4.140000000000001
CCOP(=O)(Oc1ccccc1)OCC,1.49
CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1,0.2933333333333333
O=C1O[Pt]2(N[C@@H]3CCCC[C@H]3N2)OC1=O,-1.6195
CC1(C)C2CC(=O)C1(C)CC2,2.56
OC1OC(CO)C(O)C(O)C1NC(=O)N(N=O)CCCl,-0.84
ClC1=CC(Cl)=C(C=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C=C1Cl,7.115
[CH3:19][C:18]([CH3:20])([CH3:21])[NH:17][CH2:16][C@@H:14]([OH:15])[CH2:13][O:12][C:11]1=[N:10][S:9][N:8]=[C:7]1[N:6]1[CH2:1][CH2:2][O:3][CH2:4][CH2:5]1,1.975
C/C(/C=C/CC(C)CCCC(C)(C)OC)=C\C(=O)OC(C)C,5.355
[NH2:5][C@H:4]([CH2:6][C:7]1=[CH:15][NH:10][C:9]2=[CH:11][CH:12]=[CH:13][CH:14]=[C:8]12)[C:2]([OH:3])=[O:1],-0.915
ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C2(Cl)C2(Cl)C(Cl)(C3(Cl)C12Cl)C4(Cl)Cl,7.035
CC(C)(C)c1cc(O)cc(c1)C(C)(C)C,4.494999999999999
COc1ccc(Cl)c(Cl)c1Cl,3.885
ClC1=CC(=C(Cl)C(Cl)=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl,6.994999999999999
Cc1cc2c3ccccc3ccc2cc1,5.005000000000001
CCC=O,0.4449999999999999
OC(=O)C1=CC=C(O)C(O)=C1,1.005
COC1=CC=C(C=C1)[C@@H]1SC2=C(C=CC=C2)N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,2.87
NC(CC1=CC=C(O)C(O)=C1)C(O)=O,-2.566666666666667
Cc1ccccc1C,3.24
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)[n]1c[n]c[n]1,2.9919999999999995
CCCCCCCCCCCCCCO,6.166666666666667
ClC=C(Cl)Cl,2.432333333333333
ClC1=CC(Cl)=C(C(Cl)=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1,7.0600000000000005
CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC,2.48
Cc1ccccc1C(C)C,4.24
Clc1cc(Cl)c(-c2ccc(Cl)c(Cl)c2Cl)c(Cl)c1,7.109999999999999
C[n+]1ccc(cc1)-c1cc[n+](C)cc1,-4.359999999999999
O=C(C1CCN(CCN2C(=O)Nc3ccccc3C2=O)CC1)c1ccc(F)cc1,3.15
CN(C)[C@@H]1[C@H]2C[C@@H]3C(=C(O)[C@@]2(O)C(=O)C(C(N)=O)=C1O)C(=O)C1=C(O)C=CC=C1[C@]3(C)O,-1.33
CCOC(=O)N1C(=O)NC=C(F)C1=O,-0.03
CC(C)C(C)=O,0.7
[O-][N+](=O)c1ccccc1Cl,2.38
C1c2c3ccccc3ccc2-c2ccccc21,5.54
c1c(Cl)c(Cl)c(OC)c(Cl)c1Cl,4.54
CCNc1[n]c(Cl)[n]c(NC(C)(C)C)[n]1,3.223333333333333
C1=CC2=C(C=C1)C1=C(C=C2)C2=CC=CC3=C2C1=CC=C3,6.2620000000000005
CC(C)(Oc1ccc(Cl)cc1)C(O)=O,2.763333333333333
c1c2c3ccccc3ccc2cc2ccccc21,5.663499999999999
Cl[Pt]1(Cl)NCCN1,-2.3000000000000003
O=C1C=CC(=O)NN1,-0.7925
Oc1cc(Cl)c(Cl)c(Cl)c1,4.145
CC(Cl)CCl,2.115
S=C=NCCc1ccccc1,3.605
OC(=O)c1ccccc1Oc1ccccc1,2.975
O6C(C)C(O)C(OC)CC6OC1CC2CCC3C4(O)CC(OC(=O)C)C(C5=CC(=O)OC5)C4(C)CCC3C2(C)CC1,2.395
O=NN1CCCCC1,0.495
ClC1C(OC)C(OC)C(Cl)C(Cl)C1Cl,2.685
COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O,1.165
CC1=C(O)C(CO)=C(CO)C=N1,-0.635
CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,2.585
BrC(Br)Br,2.535
Nc1cc(ccc1O)[N+]([O-])=O,1.395
C1(=O)C=C2CCC3C4CCC(O)(C(=O)COC(=O)CCC)C4(C)CC(O)C3C2(C)CC1,3.045
CC1=NS(=O)(=O)C2=C(N1)C=CC(=C2)C(F)(F)F,1.645
CC1CCCCC1,3.745
Cc1ccc(C(C)C)c(c1)OC(=O)NC,2.975
CCSCSP(=S)(OCC)OCC,3.695
C1=CC2=CC=C3C=CC=NC3=C2N=C1,1.915
[C@@H]12[C@@H]([C@H](C([C@H]1Cl)Cl)Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl,6.215
NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,4.215
CN1N(C(=O)C=C1C)C1=CC=CC=C1,0.3899999999999999
ClC1=CC(Cl)=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl,7.003333333333333
OC(C(C)(C)C)C,1.38
Cc1ccc(cc1)C(C)C,4.234
O=N(=O)c(ccc(OC(OC(C(O)C1O)CO)C1O)c2)c2,-0.4091666666666667
C1CC(C)(OO2)OC3OC(OCC)C(C)C4C23C1C(C)C(OC5OC(C(=O)O)C(O)C(O)C5O)C4,0.77
Cc1ccc(C)cc1,3.2566666666666664
Clc1c(-c2cc(Cl)c(Cl)cc2)c(Cl)ccc1Cl,6.35
COC1=CC(OC)=C(Cl)C2=C1C(=O)C1(O2)C(C)CC(=O)C=C1OC,2.05
OC(=O)COc1ccc(Cl)cc1,2.12
CC(C)CCO,1.29
N[Pt](Cl)(Cl)NC1CCCCC1,-0.1599999999999999
CCNc1nc(NCC)nc(SC)n1,2.67
[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F,4.38
FC(Cl)(Cl)C(F)(Cl)Cl,2.69
ClC1=CC=C2C(OC3=C2C(Cl)=C(Cl)C(Cl)=C3Cl)=C1,6.66
O=P(Oc1ccccc1)(Oc2ccccc2)OCCCCCCCC(C)C,5.57
OCCN1CCN(CC\C=C2\C3=CC(=CC=C3SC3=C2C=CC=C3)C(F)(F)F)CC1,4.38
[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O,2.65
CC1CCCCN1C(=O)CSP(=S)(OCCC)OCCC,4.17
Oc1ccc(Br)cc1Br,3.35
Oc1cc(Cl)cc(Cl)c1Cl,3.71
O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl,2.98
C1C2CC3CC1CC(C2)C3,4.111000000000001
CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)[n]1c[n]c[n]1,3.11
COC1=C2OC(=O)C=CC2=CC2=C1OC=C2,1.8766666666666667
CCCCC1(CC)C(=O)NC(=O)NC1=O,1.7333333333333334
Cc1ccc(C)c(O)c1C,2.795
Clc1ccc(Cl)c2c1oc1c2c(Cl)cc(Cl)c1Cl,6.465
OC1CC(C2)C=CC12,1.115
CC(C)(C)c1cccc(O)c1,3.175
Cc1[nH]cc[n]1,0.365
OCCF,-0.795
CC1CCc2cc(F)cc3c2N1C=C(C(O)=O)C3=O,1.725
CC(C)N(N=O)C(C)C,1.505
CCCCCCCC=C,5.275
Clc1cc2cc(Cl)ccc2cc1,4.685
OCC1OC(C(O)C1O)N1C=NC2=C1N=CNC2=O,-1.975
CC(=O)Nc1ccc(I)cc1,2.585
CC(=O)Oc1ccc(cc1)NC(C)=O,0.925
CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12,6.033333333333334
CC(C)NCC(O)COC1=CC=CC2=C1C=CC=C2,3.412
CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,2.9766666666666666
CC1CCC(CC=1)C(C)(C)O,3.1299999999999994
Cc1ccc(C)c2ccccc12,4.492
CC(=O)O[Pt](N)(N)(Cl)(Cl)OC(C)=O,-2.036666666666666
CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O,7.58
CCCCOC(=O)c1cc(ccc1)C(=O)OCCCC,4.38
Clc1c2c(oc3c2ccc(Cl)c3Cl)c(Cl)cc1Cl,6.39
c1cccc2[nH]c3ccccc3c21,3.6
CCCCCOc1ccc(O)cc1,3.38
C[C@@]12CC[C@@H](CC1)C(C)(C)O2,2.62
Clc1ccc2ccccc2c1Cl,4.54
NC1=NC(N)=C2N=CN(C3CC(N=[N+]=[N-])C(CO)O3)C2=N1,0.12
NC1=NC(=O)C2=C(N1)N(COCCO)C=N2,-1.6800000000000002
COc1cccc(O)c1,1.46
[CH2:1]1[O:2][C@H:3]1[C@@H:4]1[CH2:5][O:6]1,-0.4
CC(C)(C)C(=O)OCN1C=C(F)C(=O)NC1=O,0.78
CC(=O)C(C)(C)C,1.08
NC1NC(=O)c2[n]c[n](COCCO)c2N=1,-1.6800000000000002
CN1CC(=O)N=C1N,-1.88
[O-][N+](=O)\N=C1\NCCN1CC1=CC=C(Cl)N=C1,0.4499999999999999
[O-][N+](=O)/N=C1\NCCN\1Cc1ccc(Cl)[n]c1,0.4499999999999999
CN[C@@H](C)[C@H](O)C1=CC=CC=C1,1.01
Nc1ccc(cc1)S(=O)(=O)Nc1ccc(Cl)cc1,2.59
CCC(C)c1ccc(O)cc1,3.2
Cc1cc(C)ccc1,3.3200000000000003
Nc1cc(Cl)c(Cl)cc1Cl,3.5700000000000003
FC(F)(F)c1c2CC(C3N)CCC3c2ccc1,3.53
CCCCCC[N+]1=CC=CC=C1,-1.91
CC(N)=O,-1.106666666666667
CC(C)N[Pt](Cl)(Cl)NC(C)C,-0.4566666666666667
Clc1ccc(Cl)cc1,3.4293333333333336
CC(=O)OC1=CC=CC=C1C(O)=O,1.12
Clc1ccccc1Cl,3.426
ClC1C=C(Cl)C(Cl)C(Cl)C1Cl,3.758571428571429
Cc1cccc2c1cccc2C,4.497
Clc1cc(-c2cc(Cl)c(Cl)cc2Cl)c(Cl)c(Cl)c1,7.005
ClC1=CC(Cl)=C(Cl)C(Cl)=C1C1=CC(Cl)=C(Cl)C=C1,7.135
Clc1c(Cl)cc(cc1Cl)-c1cc(Cl)c(Cl)cc1Cl,7.385
NC1NC(=S)c2[n]c[n]([C@H]3C[C@H](O)[C@@H](CO)O3)c2N=1,-0.675
NC1=NC(=S)C2=C(N1)N(C=N2)C1CC(O)C(CO)O1,-0.675
Cc1c(cccc1OC)OC,2.755
COc1ccccc1N,1.065
CCC1=C(N([C@@H](C)COC)C(=O)CCl)C(C)=CC=C1,3.015
CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C,3.085
CCC(=O)Nc1cc(Cl)c(Cl)cc1,3.185
c1cc(N)ccc1S(=O)(=O)Nc2ccc(C(#N))cc2,1.715
Cl[Pt]1(Cl)(Cl)(Cl)NC2CCCCC2N1,-1.055
c1ccc[n]c1-c1cccc[n]1,1.615
ClCC(Cl)C=C,2.4850000000000003
N#Cc1ccc(Cl)cc1,2.3550000000000004
Clc1c(Br)cccc1N=C2NCCN2,1.935
C1CN=C(N1)NC2=C(C(=CC=C2)Br)Cl,1.935
CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=C(O1)C=CC=C2,7.685
CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,4.1850000000000005
CCOC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,3.83
O=P(OCCCl)(OCCCl)OCCCl,1.54
CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2,5.375
CCCCCCCC,5.085333333333334
Clc1cccc2ccccc21,4.0538
Clc1ccc(cc1Cl)-c1c(Cl)c(Cl)cc(Cl)c1Cl,7.146666666666667
C1C(C)C(O)C(C)CC1,2.2825
Cc1cc(Cl)ccc1,3.392
CC(=O)Nc1ccc(Cl)cc1,2.026666666666667
O=C1O[Pt]2(NC3CCCCC3N2)OC1=O,-1.5433333333333332
BrCCBr,1.849
Cl[Pt](Cl)(NC1CCC1)NC1CCC1,0.2333333333333333
[O-][N+](=O)c1cc[n]cc1,0.47
CCCCc1ccc(N)cc1,3.046666666666667
Cc1cc(Cl)c(Cl)cc1Cl,4.67
CC(C)C1(CC=C)C(=O)NC(=O)NC1=O,1.26
CCCCCC(O)\C=C\C1C(O)CC(=O)C1CCCCCCC(O)=O,3.09
CCCCNc1ccc(cc1)C(=O)OCCN(C)C,3.62
CCN(CC)CCOC(=O)C1=CC=C(N)C=C1,2.03
C1COCCN1,-0.97
Cc1ccc2C(=O)NC(=O)Nc2c1,0.66
CN1C2=C(N(CCO)C=N2)C(=O)N(C)C1=O,-0.38
CN(C)CNC(=O)c1ccccc1,0.74
CN(C)c1cccc[n]1,1.54
OC[C@@H]1O[C@@H](C[C@H]1O)N1C=C(F)C(=O)NC1=O,-1.27
CCN1CC(OC1=O)C(O)C(CC1CCCCC1)NC(=O)C(CC1=CNC=N1)NC(=O)C(CC1=CC=C(OC)C=C1)NC(=O)N(C)CC(O)CO,1.31
CCC[N+]([O-])=O,0.76
CCN1CC(OC1=O)C(O)C(CC1CCCCC1)NC(=O)C(CC1=CNC=N1)NC(=O)C(CC1=CC=C(OC)C=C1)NC(=O)N(C)CCOCOC,2.19
COC1=NN(CSP(=S)(OC)OC)C(=O)S1,2.31
O=C1CN=C(c2cc(Cl)ccc2N1)c1ccccc1,3.04
CC2(C)Oc1ccc(C#N)cc1C(C2O)N3CCCC3=O,2.21
FC(F)(F)c1ccccc1,2.9
COP(=S)(Oc1cc(Cl)c(Cl)cc1Cl)OC,4.92
CCCCCCCCCCCO,4.547499999999999
CCCCCCC,4.519
[H][C@]12C=C[C@H](O)[C@@H]3OC4=C5C(C[C@H]1N(C)CC[C@@]235)=CC=C4OC,1.24
[H][C@@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@]([H])(O)C[C@]2(C)[C@@]1(OC(=O)C1=CC=CO1)C(=O)CCl,4.0075
Clc1cc(Cl)c(Cl)cc1,4.0842
Cc1cc2ccccc2cc1C,4.507
CN[Pt](Cl)(Cl)NC,-1.8066666666666664
[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,2.22
C1CC(C)(OO2)OC3OC(OCC)C(C)C4C23C1C(C)C(O)C4,2.035
Nc1cc(ccc1N)[N+]([O-])=O,0.985
OCCC1N[Pt](Cl)(Cl)NC1C1=CC=C(F)C=C1,-0.345
CC1N[Pt](Cl)(Cl)NC1C1=CC=C(F)C=C1,0.035
CCOP(=S)(Oc1[n][n](c[n]1)-c1ccccc1)OCC,3.445
CC(C)N(CC[C@](C(N)=O)(C1=CC=CC=C1)C1=CC=CC=N1)C(C)C,2.475
Brc1cc(Br)cc(Br)c1N=C2NCCN2,2.645
CNC(C)Cc1ccccc1,2.175
Clc3c(c(cc2c3oc1c2ccc(c1Cl)Cl)Cl)Cl,6.365
Cc1[n]c(NC(=O)NS(=O)(=O)c2ccccc2Cl)[n]c([n]1)OC,1.895
C1CN=C(N1)NC2=C(C=C(C=C2Br)Br)Br,2.645
Oc1ccccc1Cl,2.045
ClC1=CC(=C(Cl)C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl,6.744999999999999
ClC1=CC=C2OC3=C(C=C(Cl)C=C3)C2=C1,5.545
NCCCCC(NC(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCCC1C(O)=O,-1.115
c1ccc2c3c(cccc31)-c1ccccc1-2,5.055
Oc1ccc(cc1)N=O,1.185
COC(=O)[C@H]1[C@@H]2CC[C@H](C[C@H]1OC(=O)C1=CC=CC=C1)N2C,2.195
C\C=C\C=C\C,2.905
FC(F)(F)c1[nH]c2cc(Cl)c(Cl)c(Cl)c2[n]1,3.975
NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,-1.115
COc1ccc(cc1)C#N,1.595
[O-][N+](=O)c1cc(Cl)c(Cl)cc1,3.15
O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1,2.3233333333333337
C1CCCC1,2.8975
Cl[Pt](Cl)(NC1CCCC1)NC1CCCC1,0.94
OC1COC2C(COC12)O[N+]([O-])=O,-0.2766666666666666
OC1=CC=C(C=C1[N+]([O-])=O)[N+]([O-])=O,1.6666666666666667
OC(=O)COc1ccc(Cl)cc1Cl,2.723333333333333
OC1=C(Br)C=C(Br)C=C1Br,3.9866666666666655
COc1ccc(O)cc1,1.4433333333333334
ClC1=CC(Cl)C(Cl)C(Cl)C1,3.62
C1CN=C(N1)NC2=C(C=C(C=C2Cl)Br)Cl,2.56
ClC1=CC2=C(OC3=C(O2)C=CC=C3)C=C1Cl,5.699999999999999
CC(CCC(=O)N)n1nnc2ccccc12,1.25
c1cc(Cl)ccc1Oc2c(Cl)c(Cl)cc(Cl)c2,6.109999999999999
CCCc1ccc(O)cc1,3.1
ClC(Cl)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,6.119999999999999
C=CCN(CC=C)C(=O)C(Cl)Cl,1.74
O=C(Nc1cc(Cl)c(Cl)cc1)C1CC1,3.73
Cc1ccc(cc1)N(C)C,2.71
CC1(C)C(\C=C(/Cl)C(F)(F)F)C1C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1,6.9
C1CCCCN1c1ccccc1,2.88
Clc1cc(Br)cc(Cl)c1N=C2NCCN2,2.56
COc1cccc(Br)c1,3.13
COC12C3NC3CN1C1=C(C2COC(N)=O)C(=O)C(NC2=CN=CC=C2N)=C(C)C1=O,-0.42
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)C1=CC=CC=C1)C(O)=O,0.4
CCN1CC(OC1=O)C(O)C(CC1CCCCC1)NC(=O)C(CC1=CNC=N1)NC(=O)C(CC1=CC=C(OC)C=C1)NC(=O)N1CCOCC1,2.01
O=C1NC=Nc2[n]c[nH]c21,-1.21
CNC(=O)Oc1ccccc1C1OCCO1,0.77
OCCCc1ccccc1,1.7799999999999998
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1[n]c(C)cc(C)[n]1,1.2999999999999998
[O-][N+](=O)c1c(O)cccc1O,1.46
IC1=CC(I)=C2O[Pt]3(N[C@@H]4CCCC[C@H]4N3)OC(=O)C2=C1,3.2
OC1=C(Br)C=C(C=C1Br)C#N,2.7
CCN1CC(OC1=O)C(O)C(CC1CCCCC1)NC(=O)C(CC1=CNC=N1)NC(=O)C(CC1=CC=C(OC)C=C1)NC(=O)N(C)CCOCOCCOC,1.93
C[C@H](CC1=CC=CC=C1)N(C)CC#C,2.8
CC(C)(C)[C@@H](O)[C@H](OC1=CC=C(Cl)C=C1)N1C=NC=N1,3.18
CC(C)C1O[C@@H]2CN[Pt]3(NC[C@H]2O1)OC(=O)C1=CC(I)=CC(I)=C1O3,3.2
CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C,2.2
Clc1cc2Oc3c(Oc2c(Cl)c1Cl)c(Cl)c(Cl)c(Cl)c3Cl,8.1
CCCC1COC(C[n]2c[n]c[n]2)(O1)c1ccc(Cl)cc1Cl,3.640000000000001
CN1C=C(C(=O)C(=C1)c1ccccc1)c1cc(ccc1)C(F)(F)F,3.023333333333333
Clc1cc(Cl)c(-c2ccccc2)c(Cl)c1,5.593333333333334
CCC(C)c1ccccc1,4.5633333333333335
C1OC1C2CO2,-0.4000000000000001
CN[C@@H](C)[C@@H](O)C1=CC=CC=C1,1.01
Cc1cc2ccccc2c(C)c1,4.517
c1c2cc3ccccc3cc2cc2ccccc21,5.774666666666666
OC(=O)COc1ccc(F)cc1,1.5099999999999998
COC(=O)C(C)Oc1ccc(cc1)Oc1ccc(Cl)cc1Cl,4.666666666666667
ClC12C(Cl)(Cl)C(C(C(Cl)C3Cl)C2C3Cl)(Cl)C(Cl)=C1Cl,6.2162500000000005
C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1,8.965
ClC1=CC=C(C=C1)C1=C(Cl)C=CC(Cl)=C1Cl,5.855
CC(=C)CN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O,5.015000000000001
O=C1OCc2c1c(Cl)c(Cl)c(Cl)c2Cl,3.105
CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1,4.275
Clc1cc(-c2cccc(Cl)c2Cl)c(Cl)cc1,5.904999999999999
O=C(CC)OC(Cc2ccccc2)(C(C)CN(C)C)c1ccccc1,4.275
COCCNCc1cc2cc([s]c2[s]1)S(N)(=O)=O,0.415
SC1=C2NC=NC2=NC=N1,-0.0849999999999999
CN1CCC23CCCCC2C1CC1=C3C=C(O)C=C1,3.205
CCc1ccccc1N,1.835
[CH3:5][C@@H:4]([N:6]([C:7](=[O:8])[C:9]1=[CH:14][CH:13]=[CH:12][CH:11]=[CH:10]1)[C:15]1=[CH:22][C:20]([Cl:21])=[C:18]([F:19])[CH:17]=[CH:16]1)[C:2]([OH:1])=[O:3],2.995
c1ccc2N(CCN(C)C)C(=O)C(OC(=O)C)C(c3ccc(OC)cc3)Sc2c1,2.795
Oc1ccc(Cl)c(Cl)c1Cl,3.705
CON(C)C(=O)Nc1ccc(Br)c(Cl)c1,2.995
CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,3.286666666666666
Cc1cccc(CC)c1N(C(C)COC)C(=O)CCl,3.015
Cl/C=C\Cl,1.975
CCCCCCCCC,5.5183333333333335
ClC1(Cl)C2(Cl)C3CC(Cl)C(Cl)C3C1(Cl)C(Cl)=C2Cl,6.126666666666666
Cc1cc(O)cc(C)c1Cl,3.4000000000000004
OC(=O)c1[n]c(Cl)ccc1Cl,1.0
OC(=O)C1=CC=C(O)C=C1O,1.57
CC(C)(C)C1CCC(O)CC1,3.103333333333333
c1cc2C(OC(=O)N)C(OC(=O)N)C3CCCCC3c2cc1,2.27
CC1=CC=CC=C1,2.7062
CCCCCCCCCCC,6.4662500000000005
CCCC(=O)NC(CC1=CC=C(OC)C=C1)C(=O)NC(CC1=CNC=N1)C(=O)NC(CC1CCCCC1)C(O)C1CN(CC)C(=O)O1,2.76
c1cccc2c3ccc[n]c3ccc21,3.34
CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O,3.51
CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(C)=O)C(=O)NC(C)C(N)=O,-2.1
OC(=O)COc1cc(I)ccc1,2.53
[O-][N+](=O)c1cc(ccc1)-c1ccccc1,3.78
COc1ccccc1Cl,2.59
OC(=O)COc1cc(Cl)c(Cl)cc1Cl,3.22
CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1,2.78
Nc1ccccc1Br,2.2
NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F,0.45
COCOC,0.09
O=C1C=CC2=CC=CNC2=C1,1.89
Cc1ccccc1OC(C)=O,2.02
C1CN2CCC1CC2,1.29
BrCBr,1.79
Oc1cc2ccc[n]c2cc1,1.89
CC1=NON(=O)=C1C(=O)C,0.89
CC1=N(=O)ON=C1C(=O)C,0.89
c1ccccc1C(OC)C(C)NC,1.96
Cc1ccc(cc1)C(C)=O,2.19
[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC,4.17
[CH3:1][O:2][C:3](=[O:4])[C@H:5]([CH3:6])[O:7][C:8]1=[CH:22][CH:21]=[C:11]([O:12][C:13]2=[C:19]([Cl:20])[CH:18]=[C:16]([Cl:17])[CH:15]=[CH:14]2)[CH:10]=[CH:9]1,4.71
Oc1ccccc1I,2.56
ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C=C1,6.49
ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=CC=C1Cl,6.22
ClC1=CC=C(C=C1)C1=C(Cl)C=C(Cl)C=C1Cl,6.12
CC(C)/N=C1/C=C2C(C=C/1Nc1ccc(Cl)cc1)=Nc1ccccc1N2c1ccc(Cl)cc1,7.57
NC(CC1=CC=C(O)C=C1)C(O)=O,-2.15
CCC(=O)CC,0.8666666666666667
OC(CO)CO,-1.836666666666667
Clc1cc(Cl)c(cc1)-c1cc(Cl)c(Cl)c(Cl)c1Cl,7.373333333333334
Cc1ccc(Cl)cc1,3.417
Clc1cc2ccccc2cc1,4.01225
OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(cc32)C(F)(F)F)CC1,4.423333333333333
ClC1=C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,4.290000000000001
CC(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(N)=O,-2.155
CC(C)(C#C)NC(=O)c1cc(Cl)cc(Cl)c1,3.345
OC(=O)C(Cc1ccccc1)NC(=O)C2CCCN2,-2.155
O=C1OC(=O)c2ccccc12,1.515
CNCC(O)C1=CC(O)=C(O)C=C1,-1.285
CCOc1ccccc1O,1.765
NC(CC1=CNC2=CC=CC=C12)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O,-1.215
CS(=O)(=O)CCCOc1ccc(N(=O)(=O))cc1,1.015
NC(N)=NC1=NC(CSCC\C(N)=N\S(N)(=O)=O)=CS1,-0.7250000000000001
ClCCN(CCCl)P1(=O)NCCCO1,0.7150000000000001
Oc1ccc(CC(NC(C)=O)C(N)=O)cc1,-0.7849999999999999
N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O,-0.185
CC(=C)C(=O)OCCO,0.385
COc1cc2[n]cccc2cc1,2.285
O=S1(=O)N=C(Nc2ccccc12)c1ccccc1,1.695
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O,3.315
[C-]#[N+]c1cc(Cl)ccc1OP(=S)(OC)OC,3.495
ClC1=CC=C(C=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1,6.445
COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl,4.505
CCN(CC)CCS\C(=N/O)C1=NC(=NO1)C1=CC=CC=C1,2.965
CCc1ccccc1,3.235
C[Si](C[n]1c[n]c[n]1)(c1ccc(F)cc1)c1ccc(F)cc1,3.785
S=P(OC)(OC)Oc1c(C#N)cc(Cl)cc1,3.495
CCN(CC)CCSC(=NO)c1nc(no1)c2ccccc2,2.965
c1cc(N)ccc1S(=O)(=O)Nc2c(N(=O)=O)cccc2,2.195
c1ccc2C(C3)CC(NCCC)C3c2c1,3.215
Nc1cc(Cl)ccc1Cl,2.835
CC(C)C1=CC(C(C)C)=C2O[Pt](N)(N)OC(=O)C2=C1,4.185
CCCCCCCCCCCCC,7.4155
ClC1(Cl)C2(C(Cl)Cl)C(Cl)C(Cl)C(C2(C(Cl)Cl)CCl)C1,5.843333333333334
Clc1cc(-c2cc(Cl)c(Cl)cc2)c(Cl)cc1,6.273333333333333
OC(C(CCC1C)C(C)C)C1,3.2875
C(=CCl)Cl,1.9825
Oc1c(Cl)cccc1Cl,2.7433333333333336
Clc3c(c(c(c2c3Oc1c(cccc1Cl)O2)Cl)Cl)Cl,6.4
Cc1cc(ccc1[N+]([O-])=O)OP(=S)(OC)OC,3.4
ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl,5.3
CCOC(=O)C1CNC(=O)CC1C(=O)OCC,0.07
BrC1=CC=C(OC2=CC=CC=C2Br)C(Br)=C1,5.6075
CC(C)c1ccc(N)cc1,2.423333333333334
BrC1=CC=C(OC2=CC=C(Br)C=C2Br)C=C1,5.830000000000001
COC(=O)C1=CC=CC=C1O,2.47
[Cl:20][C:19]([Cl:21])([Cl:22])[C@@H:15]([NH:16][CH:17]=[O:18])[N:12]1[CH2:11][CH2:10][N:9]([CH2:14][CH2:13]1)[C@@H:5]([NH:6][CH:7]=[O:8])[C:2]([Cl:1])([Cl:3])[Cl:4],2.12
Cc1cccc(c1S(=O)(=O)NC(=O)Nc1[n]c([n]c([n]1)OCC(F)(F)F)N(C)C)C(=O)OC,3.48
c1c2ccccc2c2ccc3cccc4ccc1c2c34,6.05
CNc1ccccc1,1.74
CC(C)=CCCC(=C)C=C,4.25
CC1Nc2cc(Cl)ccc2S(=O)(=O)N=1,1.29
CN1CCCC1=O,-0.46
CCC(C)O,0.69
NC1=CC=C(C=C1)S(N)(=O)=O,-0.7
NC1[C@@H]2CN(C[C@H]12)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=C(F)C=C1)C(O)=O,0.2299999999999999
C1(=O)C=C2CCC3C4CCC(O)(C(=O)COC5C(O)C(O)C(O)C(CO)O5)C4(C)CC(O)C3C2(C)C=C1,0.19
OC(=O)COc1ccccc1Cl,1.94
[H][C@]12N(C)CC[C@@]1(C)C1=C(C=CC(OC(=O)NC)=C1)N2C,1.66
CC(C)(C)[N+]([O-])=O,1.09
C1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,3.45
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H],3.24
Oc1ccc(Br)cc1,2.51
O=C(c(cccc1)c1)c(ccc(O)c2)c2,2.99
OC(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,4.5600000000000005
[O-][N+](=O)c1cc(Cl)ccc1Cl,3.0066666666666664
c1cc(O)ccc1C=CC(=O)O,1.5716666666666663
N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O,-0.3833333333333333
COC(=O)C1C(O)CCC2CN3CCC4=C(NC5=C4C=CC=C5)C3CC12,2.6366666666666667
CC(C1CC1)C(O)(C[n]1c[n]c[n]1)c1ccc(Cl)cc1,2.995
Clc1c(Cl)cccc1Cl,4.1422
CC1CCC(CC=1)C(C)=C,4.464444444444444
COc1ccc(C=O)cc1,1.653333333333333
Oc1cccc2ccc[n]c21,1.9566666666666668
Clc1c2ccccc2c(Cl)c(Cl)c1Cl,5.825
CNC1C=NN(C(=O)C=1Cl)c1cc(ccc1)C(F)(F)F,2.375
CN1CCC[C@@H]1C1=CC=CN=C1,1.245
OC(=O)CCCCC(O)=O,0.155
CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1,0.925
Cc1c[n]c[n]c1,0.085
[H]OC(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12,-0.195
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H],0.055
COC1N(C2CC(F)C(CO)O2)C(=O)NC(=O)C1(C)I,0.525
Cl[Pt]1(Cl)(Cl)(Cl)N[C@H]2CCCC[C@@H]2N1,-1.105
NCC1(CC(O)=O)CCCCC1,-1.175
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,3.935
C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1CC[C@H]2O,3.935
Cc1cc(Cl)ccc1O,2.705
C1CCc2ccccc21,3.255
OC(CCCC)C,1.685
Cc1ccc(cc1)OC,2.7350000000000003
CCCCNCCCC,2.755
CC(C)NNC(=O)COC1=CC=CC=C1,1.315
N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl,2.975
CCOP(=S)(Oc1cc(o[n]1)-c1ccccc1)OCC,3.805
Nc1cc2cc3ccccc3[n]c2cc1,2.6950000000000003
CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,3.5250000000000004
CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,7.525
ClCC(Cl)Cl,1.9899999999999995
c1cc2c3ccccc3ccc2c2ccccc21,5.737
O=C(Nc1ccccc1)N(Cc1ccc(Cl)cc1)C1CCCC1,4.75
OC(=O)c1ccccc1Nc1cc(Cl)ccc1,5.5
COC(=O)/C(=N\NC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)/C#N,5.09
COC(=O)C(=N\NC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)\C#N,5.09
O=C1C=C(Cl)C(=O)c2ccccc12,2.22
Oc1cc(Cl)ccc1Cl,3.13
CCN[C@@H](C)CC1=CC=CC(=C1)C(F)(F)F,3.43
COC(=O)C(C)N(c1c(C)cccc1C)C(=O)Cc1ccccc1,3.47
c1cc(F)ccc1C2(Cn4ncnc4)OC2c3ccccc3Cl,3.37
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COC(C)=O,2.84
OC(C(C)C)C,1.21
c1cc(F)ccc1CC(C)N(C)CC#C,3.0700000000000003
CCOC(=O)Cc1ccccc1,2.35
C[C@@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]34C)[C@H]1CC[C@]2(O)C(=O)CO,1.76
COC(=O)c1cc(C)ccc1C2=NC(C)(C(C)C)C(=O)N2,1.75
OC1=CC=C2C[C@H]3N(CC=C)CC[C@@]45[C@@H](OC1=C24)C(=O)CC[C@@]35O,2.16
O(C(C(O)C(O)C1O)CO)C1Oc(cccc2)c2,-0.8200000000000001
CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(C)=O)C(=O)NC(CC1=CC=CC=C1)C(N)=O,-0.69
CC(O)CO,-0.8500000000000001
Oc1ccc(F)cc1,1.84
N#Cc1ccccc1[N+]([O-])=O,1.09
Cc1cccc(c1)OC(C)=O,2.02
CC(C)CC1=CC=CC=C1,4.609999999999999
c1cc(cc[n]1)-c1ccccc1,2.52
ClC1=CC(Cl)=C(C=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1,6.57
CCc1cccs1,2.94
Clc1c(Cl)c(ccc1Cl)-c1cc(Cl)c(Cl)cc1,6.720000000000001
FC(F)(F)c1cc2C(C3N)CCC3Cc2cc1,3.52
ClC1=CC(Cl)=C(C(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl,7.81
Clc1cc(Oc2ccccc2)c(Cl)cc1Cl,5.51
Clc1ccc(Cl)c2ccccc12,4.73
Cc1cc2cc3ccccc3cc2cc1,5.0695
[CH3:1][CH:1]([CH3:1])[NH:1][CH2:1][C@@H:1]([OH:1])[CH2:1][O:1][C:1]1=[CH:1][CH:1]=[CH:1][C:1]2=[C:1]1[CH:1]=[CH:1][NH:1]2,1.8333333333333333
O=C1NC=Nc2ccccc21,0.855
CCCc1ccccc1,3.753
OC1=CC=CC=C1,1.4440000000000002
CCCCCO,1.4900000000000002
[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,1.91625
CCC(C)CO,1.1966666666666663
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,1.9175
CC(N)C(O)C1=CC=CC=C1,0.75
Cc1cc(C#CC)[n]c(Nc2ccccc2)[n]1,3.345
[O-][N+](=O)\C=C\C1=CC=CC=C1,2.175
Nc1ccc(Cl)cc1Cl,2.845
CC(=O)NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(N)=O,-1.295
N[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(O)=O,-1.295
CC(C)[N+]([O-])=O,0.865
COC1N(C2CC(F)C(CO)O2)C(=O)NC(=O)C1(C)Br,0.605
CN1CC[C@@]23[C@@H]4OC5=C(O)C=CC(C[C@H]1[C@H]2C=C[C@H]4O)=C35,0.825
FC1=CC=C(C=C1)C1N[Pt](Cl)(Cl)NC1C1=CC=C(F)C=C1,0.965
COP(=O)(OC)OC,-0.585
N1C=CC=N1,0.195
CN1CCC23C4OC5=C(O)C=CC(CC1C2C=CC4O)=C35,0.825
CCOC(C)=O,0.7949999999999999
CC(O)=O,-0.235
C[C@@H]1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2N1C=C(C(O)=O)C3=O,-0.345
COC1=CC2=C(C=CN=C2C=C1)[C@@H](O)[C@@H]1C[C@H]2CCN1C[C@@H]2C=C,3.535
Clc1cc(Cl)c2Oc3c(cc(Cl)c(Cl)c3Cl)Oc2c1,6.465
CCC(C)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O,3.625
ClC1(Cl)C2(Cl)C3C=CCC3C1(Cl)C(Cl)=C2Cl,5.505000000000001
OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1,3.585
ClC1=CC(Cl)=C(C(Cl)=C1)C1=C(Cl)C=C(Cl)C(Cl)=C1,6.824999999999999
CC(C)OP(=O)(OC(C)C)SCc1ccccc1,3.275
CC1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O,1.665
Clc1c(Cl)c2oc3cc(Cl)c(Cl)cc3c2cc1Cl,6.855
CN(C)C(=O)Oc1ccccc1,1.625
OC(=O)COc1ccccc1F,1.325
NC1=CC=C(C=C1)C(O)=O,0.89
NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,-0.1324999999999999
CCCCCCCCN,2.99
Cl[Pt]1(Cl)(Cl)(Cl)NCCN1,-1.973
[O-][N+](=O)C1=CN=CN1,-0.0933333333333333
Nc1ccccc1Cl,1.846666666666667
OC1CCCCC1O,0.1566666666666666
OC1=CC=CC=C1O,0.8766666666666666
CCCCCCCCO,3.0733333333333337
COC1=CC=CC(=C1)[C@]1(O)CCCC[C@H]1CN(C)C,2.57
C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]34C)[C@H]1CC[C@]2(O)C(=O)CO,1.5
Clc1ccc(cc1)c2ccc(Cl)c(Cl)c2,5.84
OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1,4.380000000000001
COC(=O)c1c(Cl)c(Cl)c(c(Cl)c1Cl)C(=O)OC,4.34
Oc1ccc(cc1)C(O)=O,1.52
ClCC1(C(Cl)Cl)C2CC(Cl)(Cl)C1(CCl)C(Cl)C2Cl,5.84
CCc1ccccc1OCC(O)=O,2.59
Cc1cccc2cccc(C)c12,4.32
CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,2.86
c1cc(N)ccc1S(=O)(=O)c2ccc(C(=O)OC)cc2,2.19
CCN1CC(OC1=O)C(O)C(CC1CCCCC1)NC(=O)C(CC1=CNC=N1)NC(=O)C(CC1=CC=C(OC)C=C1)NC(=O)N1CC(OCOC)C(C1)OCOC,2.0
COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C,2.44
COc1cc(ccc1)C(O)=O,1.96
CC(C)=CCCC(C)=O,1.76
c1cccc2[n]cccc21,2.09
NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](CO)O3)C2=NC(Cl)=N1,-0.04
N1C=NC2=C1C=CN=C2,0.24
CC1=NS(=O)(=O)C2=C(N1)C=CC(=C2)F,0.6799999999999999
[N-]=[N+]=N[C@H]1C[C@@H](O[C@@H]1CO)[n]1c[n]c2c1[n]c(N)[n]c2N,0.18
CC1=CC(=O)OC2=C1C=C(OC1OC(CO)C(O)C(O)C1O)C=C2,-0.72
NC(=O)CCc1ccccc1,0.97
[CH3:18][C@@H:17]1[CH2:16][CH2:15][C:14]2=[C:13]3[N:12]1[CH:11]=[C:7]([C:8]([OH:10])=[O:9])[C:5](=[O:6])[C:4]3=[CH:3][C:2]([F:1])=[CH:19]2,1.66
Brc1cc2ccccc2[n]c1,2.97
NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1,-0.09
Clc1cc(Cl)c(Cl)cc1Cl,4.659333333333333
Clc1ccccc1,2.9033333333333338
CCCCCl,2.6043333333333334
N[Pt](Cl)(Cl)(Cl)(Cl)NC1CCCCC1,-0.2875
OC(C1CC2CCN1CC2C=C)C1=CC=NC2=C1C=CC=C2,2.75
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,1.5333333333333332
NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O,-1.3066666666666666
c1cccc2[s]c3ccccc3c21,4.4350000000000005
CC(C)Oc1cc(c(Cl)cc1Cl)N1N=C(OC1=O)C(C)(C)C,4.855
CC=CC=CC,2.855
Cc1c[s]cc1,2.395
CC(=O)C=Cc1ccccc1,2.125
N(N=O)(CCCl)C(=O)NC1CCC(O)CC1,1.0550000000000002
CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C([O-])=O,-1.525
CC(C)CC(NC(C)=O)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(N)=O,-1.525
Oc1ccccc1C=O,1.755
[O-][N+](=O)c1ccc(cc1O)[N+]([O-])=O,1.805
NCCc1c[n]ccc1,-0.055
CC(C)CO,0.7050000000000001
OC(=O)COc1ccccc1I,2.385
Clc1cccc2ccc[n]c21,2.385
CC(=O)Nc1ccc(cc1)OC,1.085
COC(=O)c1ccccc1,2.175
Oc1c2ccccc2ccc1N=O,2.515
CCc1ccc(N)cc1,1.905
CCCCCC=O,1.835
COc1ccc(cc1)OC,2.095
CC(C)NC[C@@H](O)COC1=C(CC=C)C=CC=C1,3.045
CCc1ccc(O)cc1,2.5250000000000004
Fc1cc(F)c(F)cc1,2.465
c1ccc2cnoc2c1,1.575
c1ccc2Cc3ccccc3C(C(=O)O)c2c1,2.725
Clc1cc(Cl)c(Cl)cc1Oc2c(Cl)c(Cl)cc(Cl)c2,6.705
CC1=CC=C(OP(=O)(OC2=CC=CC=C2)OC2=CC=CC=C2)C=C1,4.455
OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,4.255
ClC1=CC(Cl)=C(OC2=C(Cl)C(Cl)=C(Cl)C=C2)C(Cl)=C1,6.705
Clc1cccc2cccc(Cl)c12,4.245
Clc1cc(Cl)cc(Cl)c1,4.207
NC1=CC=CC=C1,0.9566666666666668
OC1=CC=C(C=C1)[N+]([O-])=O,1.97
C1C(C2)c3ccccc3C2C1NC,2.4
Clc1cc(ccc1)-c1ccccc1,4.646666666666667
N(N=O)(CCCl)C(=O)NC1CCC(C(=O)O)CC1,1.60625
Cc1cc2ccccc2cc1,3.9125
CSC1=NN=C(C(=O)N1N)C(C)(C)C,1.626666666666667
CC(=O)O[Pt]1(Cl)(Cl)(NCCN1)OC(C)=O,-1.8076666666666668
[H:15][C@@:14]([CH3:16])([C:17]([OH:19])=[O:18])[C:10]1=[CH:11][C:12]([F:13])=[C:7]([CH:8]=[CH:9]1)[C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]1,3.97
OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2,2.46
Clc1cc2c3c(oc2cc1)c(Cl)c(Cl)cc3Cl,6.18
c1cccc2Sc3ccccc3Sc21,4.52
CCCCOC(=O)N(C)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12,4.65
CN1CCN(CC1)C1=C2C=C(C)SC2=NC2=CC=CC=C2N1,3.05
c1ccc2C(C3NC)CCC3c2c1,2.42
CC(C)NC(=O)N1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O,3.05
CS(=O)(=O)NC(=O)c1cc(ccc1[N+]([O-])=O)Oc1ccc(cc1Cl)C(F)(F)F,2.95
ClC(Cl)Br,2.05
CCCCCC,3.95
O\N=C\C1=CC=CC=C1,1.8
CC(CCC(=O)(NCC(=O)O))C3CCC4C2C(O)CC1CC(O)CCC1(C)C2CCC34C,2.0700000000000003
Cc1cccc(CC)c1,3.93
COc1ccc(Br)cc1,3.1
CN1CCN(CCCN2c3ccccc3Sc3ccccc23)CC1,3.95
Oc1cccc2ccccc21,2.9000000000000004
CSC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,3.8
c1ccccc1NC(=O)CCCC,2.56
c1ccc2C(C3)CC(NCC)C3c2c1,2.67
CCc1cccc(O)c1,2.45
CC1(C)CC(CC(C)(C)N1O)NC(=O)NP(=O)(N1CC1)N1CC1,-0.47
CC1CO1,0.08
CC1OC(C)OC(C)OC(C)O1,0.1699999999999999
CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CNC2=CC=CC=C12)NC(C)=O)C(N)=O,-0.95
Nc1cccc[n]1,0.53
N#CCC#N,-0.55
CC(C)C[C@H](NC(=O)[C@H](N)CC1=CNC2=CC=CC=C12)C(O)=O,-0.6799999999999999
N#Cc1c[n]c[n]c1,-0.45
CC1=C2C(=CC=C1)S(=O)(=O)N=C(N2)C,0.5700000000000001
NC(=N)N1CCC2=CC=CC=C2C1,0.8
CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(C)=O)C(N)=O,-1.12
c1cccc2[nH][n][n]c21,1.39
CC(=C)C(=O)OC,1.33
CC(C)C[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(O)=O,-1.12
[O-][N+](=O)c1cc2ccc[n]c2cc1,1.89
Clc1ccc(Cl)cc1-c1ccc(Cl)cc1,5.74
C=C(CC(=O)c1ccc(cc1)-c1ccccc1Cl)C(O)=O,3.27
Clc1cc(Cl)c2oc3c(c2c1)c(Cl)c(Cl)cc3Cl,6.29
CC1COC(C[n]2c[n]c[n]2)(O1)c1ccc(cc1Cl)Oc1ccc(Cl)cc1,4.25
Cc1cc2ccc[n]c2cc1,2.52
CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1,6.95
NC1=NC=NN1,-0.8999999999999999
Nc1[n]c[nH][n]1,-0.8999999999999999
Cc1cc(Cl)c(Cl)cc1,4.02
[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,2.0033333333333334
C(Cc1ccccc1)c1ccccc1,4.839
Cc1c2ccccc2c(C)c2ccccc12,5.739000000000001
O1C(C)CCC1C,1.28
c1c(OC)cccc1C2(O)CCCCC2CN(C)C,2.57
CC1CC(CC=C)(C(=O)NC(N)=O)C(=O)O1,0.28
CCCCCCC(=O)O[Pt](N)(N)(Cl)(Cl)OC(=O)CCCCCC,1.8485
Cc1cccc2c1Cc1ccccc-21,4.922
CC(O)COc1ccccc1,1.5433333333333332
Cc1cccc2ccccc21,3.9175
COC(=O)[C@@H]1[C@@H](O)CC[C@@H]2CN3CCc4c5ccccc5[nH]c4[C@@H]3C[C@@H]21,2.5875
FC(Cl)(Cl)Cl,2.4825
CCc1cccc2ccccc12,4.447
Cc1ccccc1N,1.383333333333333
COc1c(Cl)cc(Cl)cc1Cl,4.065
Clc1cc(-c2ccccc2)c(Cl)cc1Cl,5.855
C(F)(F)(F)COC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,4.105
CCN(C1CCCCC1)C(=O)SCC,3.925
CC(C)OC(=O)Nc1cc(OCC)c(cc1)OCC,2.865
CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl,2.635
c1ccc2C=Cc3cccc1c32,3.985
N(c(cccc1)c1)=C=S,3.325
c1ccc2C3CC(NC)C(CC3)c2c1,2.635
[O-][N+](=O)c1ccccc1OCC(O)=O,1.1749999999999998
CC1=CC2=C(C=C1)NC(=NS2(=O)=O)C,0.765
NC1CC1C1=CC=CC=C1,1.535
CCCO,0.295
COc1cc(ccc1)C(N)=O,0.895
CC(=O)Nc1cc[n]cc1,0.5449999999999999
CC(C)(C)C1CC[C@H]2N[Pt]3(N[C@@H]2C1)OC(=O)C(=O)O3,0.375
OCC(F)(F)F,0.365
Clc1cc2ccccc2cc1Cl,4.465
NC(=O)CCC\N=C(/C1=CC=C(Cl)C=C1)C1=C(O)C=CC(F)=C1,3.015
CCCC(O)CCC,2.265
Oc1cc(C=O)ccc1,1.335
CCN1CC(OC1=O)C(O)C(CC1CCCCC1)NC(=O)C(CC1=CNC=N1)NC(=O)C(CC1=CC=C(OC)C=C1)NC(=O)N1CC(OCOCCOC)C(C1)OCOCCOC,1.625
FC(F)(F)C1=CC(=CC=C1)C1=NCC(=O)NC2=CC=CC=C12,3.145
C[C@@H](Cl)CCl,2.025
CC(=O)c1ccc(O)cc1,1.395
Brc1cc2[n]cccc2cc1,2.875
CCCCc1ccc(O)cc1,3.605
CC(=NNC1=NC(C)=CC(C)=N1)C1=CC=CC=C1C,2.935
Oc1c(F)cccc1F,2.005
[O-][N+](=O)c1ccc(F)cc1,1.845
CC(C)=CCC\C(C)=C/CO,3.515
Clc1c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c(Cl)c(Cl)c1Cl,8.225
OC(c1ccccc1Cl)(c1ccc(Cl)cc1)c1c[n]c[n]c1,3.645
ClC1C(I)C(Cl)C(Cl)C(Cl)C1Cl,4.005
ClC1C(Cl)C(Br)C(Br)C(Cl)C1Cl,3.936666666666667
C1C(=O)NCC2CNC(=O)C12,-2.056666666666666
O=C(O)C(N)C,-2.905
Clc2c(cc(cc2)Cl)c1c(cccc1)Cl,5.536250000000001
NC(N)=S,-1.002
Cc1ccccc1Cl,3.481333333333333
OCCN1CCN[Pt]1(Cl)Cl,-2.1485000000000003
C1CCCCCC1,3.9565
ClC1=CC(Cl)=C(Cl)C(=C1Cl)C1=CC=CC=C1,5.920000000000001
CNC(=O)Oc1ccccc1OC(C)C,1.5066666666666666
OC1=CC=CC(Cl)=C1,2.5675
COP(=S)(Oc1ccc(cc1)C#N)OC,2.703333333333333
[O-][N+](=O)c1ccccc1O,1.8433333333333333
CCCCCC(=O)O[Pt](N)(N)(Cl)(Cl)OC(=O)CCCCC,0.861
N#Cc1cccc[n]1,0.45
Nc1ccc(cc1Cl)[N+]([O-])=O,2.083333333333333
[CH3:18][C@@H:17]([O:16][C:15]1=[CH:22][CH:23]=[C:12]([O:11][C:10]2=[N:1][CH:2]=[C:3]([CH:8]=[CH:9]2)[C:4]([F:5])([F:6])[F:7])[CH:13]=[CH:14]1)[C:19]([OH:21])=[O:20],3.14
c1cccc2Oc3ccccc3Oc21,4.34
COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC,0.87
[CH3:14][C@@H:4]([O:5][C:6]1=[CH:13][CH:10]=[C:9]([Cl:11])[CH:8]=[C:7]1[CH3:12])[C:2]([OH:3])=[O:1],3.17
O=C1c2ccccc2N=C2C=CC=CN21,2.04
O=C(Nc1ccccc1)c1ccccc1,2.66
ClC(Br)Br,2.2
CC(C)NCC(O)COC1=CC=CC=C1OCC=C,2.14
COc1cc(O)cc(c1)OC,1.68
CC(=O)c1ccc(cc1)OC,1.78
Cc1c(cccc1[N+]([O-])=O)[N+]([O-])=O,2.06
Clc1cc(Cl)c(-c2cc(Cl)c(Cl)c(Cl)c2)c(Cl)c1,7.21
CC(C)N1C(=O)N=C(C2=CC=CC=C2)C2=C1C=C(C)C=C2,3.17
CCCC,2.85
C[C@]12C[C@@]1(C)C(=O)N(C2=O)C1=CC(Cl)=CC(Cl)=C1,3.04
OC(=O)CC(O)(CC(O)=O)C(O)=O,-1.68
[I-].C[N+](C)(C)CC1=CC=C(Cl)O1,-1.76
CC(C)=NO,0.16
NC(=O)c1ccc(O)cc1,0.29
NS(=O)(=O)c1c(C)cc2N=CNS(=O)(=O)c2c1,-0.28
CC1=NC=C(N1CCO)[N+]([O-])=O,-0.06
NC(=O)CCCc1cccc[n]1,-0.0499999999999999
CN\C(NC#N)=N/CCSCC1=C(C)NC=N1,0.44
CCC1(CC=C)C(=O)NC(=O)NC1=O,0.91
Cc1[nH]c[n]c1CSCCN/C(/NC)=N/C#N,0.44
NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1,-0.6000000000000001
O=C1N(N)C(SC)=NN=C1CCC,0.97
OC(=O)COc1cc(NC(=O)C)c(Cl)cc1,0.71
CN(C)C=O,-0.97
C=CCC1(CC=C)C(=O)NC(=O)NC1=O,1.11
c1ccc[s]1,1.85
O1CC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1NC(=O)N(N=O)CCCl,1.09
Nc1ccc(Br)cc1,2.22
CCCCC1=C(C)N=C(NCC)NC1=O,2.26
Oc1cc(Cl)c(Cl)cc1Cl,3.76
CC(OC1=CC=CC=C1)C(=O)NC1C2SC(C)(C)C(N2C1=O)C(O)=O,2.24
CCN(CC)CCSC(=NO)c2nc(Cc1ccccc1)no2,2.51
CCN(CC)CCS\C(=N/O)C1=NC(CC2=CC=CC=C2)=NO1,2.51
CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C,4.77
Clc1ccc2c(oc3cc(Cl)c(Cl)cc23)c1Cl,6.27
CCCCCCCl,3.6205
Brc1ccc(Br)cc1,3.829
ClCC1(C(Cl)Cl)C2C(Cl)C(Cl)C1(C(Cl)Cl)C(Cl)C2Cl,5.890000000000001
Oc1ccc(Cl)cc1,2.44
CC(C)=CCCC(C)=CCO,3.516666666666667
c1ccc2C(C3)CC(N)C3c2c1,2.0466666666666664
O[C@H]1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2NC1=O,2.205
ClC1=CC=C(C=C1)C1=CC(Cl)=CC(Cl)=C1Cl,6.135
CCOP(=S)(Oc1ccc(cc1)[N+]([O-])=O)OCC,3.795
Cc1cc(Cl)ccc1OC(C)C(O)=O,3.165
BrC1=CC=C(OC2=C(Br)C=CC=C2Br)C=C1,5.555
c1cc2cccc3ccc4cccc1c4c32,4.915
CCC1COC(C[n]2c[n]c[n]2)(O1)c1ccc(Cl)cc1Cl,3.065
c1c(C(F)(F)F)cc(C(F)(F)F)cc1NN=C(C(#N))C(=O)OC,5.055
CC(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)NCC(=O)NCC(N)=O,-2.685
COc1ccc(cc1)NS(=O)(=O)c1ccc(N)cc1,1.545
CCC(O)CC,1.1749999999999998
[O-][N+](=O)C1=CC=C(O1)\C=N\N1CC(=O)NC1=O,-0.505
OCC1CCC(O1)N1C=NC2=C1N=CNC2=O,-1.205
CC(C)C(=O)Nc1ccccc1,1.985
[O-][n+]1ccc(c2ccccc12)[N+]([O-])=O,1.0550000000000002
COc1ccccc1[N+]([O-])=O,1.765
O=C1C=CC(=O)c2ccccc12,1.745
CN(N=O)C(N)=O,-0.065
CNC(NCCSCC1=CC=C(CN(C)C)O1)=C[N+]([O-])=O,0.235
OCC1N[Pt](Cl)(Cl)NC1C1=CC=C(F)C=C1,-0.385
C1C(OS(=O)(=O)O)CC2CCC3C4(O)CCC(C5=CC(=O)OC5)C4(C)CCC3C2(C)C1,-0.175
CS(C)(=O)=O,-1.375
CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C,2.805
N#CSCSc1[n]c2ccccc2[s]1,3.265
C1(=O)NC(=O)NC(=O)C1(C(C)C)C(C)C,1.595
Cc1cccc(O)c1C,2.4450000000000003
OCC(Cl)(Cl)Cl,1.385
NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1,2.535
CC(C)C1=CC=CC(=O)C(O)=C1,1.855
OC(CCCC)CC,2.2750000000000004
Clc1ccccc1-c1ccccc1Cl,4.9350000000000005
[H][C@](C)(CN(C)C)[C@@](CC1=CC=CC=C1)(OC(=O)CC)C1=CC=CC=C1,4.145
CCSCCSP(=S)(OCC)OCC,3.985
FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(CO\N=C(\C2CC2)C2=CC=C(Cl)C=C2)C=C1,6.9350000000000005
CCCCC\C=C\C,4.475
Cc1c2ccccc2cc2ccccc21,5.1045
N[Pt](N)(Cl)(Cl)(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F,-1.136
CCCCC=C,3.3713333333333337
CCCCC(=O)O[Pt](N)(Cl)(Cl)(NC1CCCCC1)OC(=O)CCCC,2.133
Cc1ccc(cc1)[N+]([O-])=O,2.3766666666666665
CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)C[n]1c[n]c[n]1,3.893333333333333
Nc1cccc(Cl)c1Cl,2.82
C(C(C1)C2)C(C1)C2O,1.41
NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1,0.8674999999999999
CCCCC(=O)O[Pt](N)(N)(Cl)(Cl)OC(=O)CCCC,-0.0785
CCCC(=O)O[Pt]1(Cl)(Cl)(N[C@@H]2CCCC[C@H]2N1)OC(=O)CCC,0.1215
N[Pt](N)(Cl)(Cl)(Cl)Cl,-2.016
BrC1=CC(OC2=CC=C(Br)C(Br)=C2)=CC=C1,5.55
CC(C)(C)C(O)C(Oc1ccc(cc1)-c1ccccc1)[n]1c[n]c[n]1,4.13
CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1,4.66
BrC1=CC=C(OC2=CC=C(Br)C(Br)=C2)C=C1,5.55
Clc1cc(Cl)c(cc1)-c1ccccc1,5.13
COc1cc(Cl)c(Cl)c(Cl)c1Cl,4.54
Clc1cccc[n]1,1.25
NC1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O,-1.08
CC(C)=CCC\C(C)=C/COC(C)=O,4.01
Cc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O,2.01
CC(C)=CCCC(C)=CCOC(C)=O,4.01
NCCCN,-1.46
CCCCCCC(C)O,2.87
N#CC(=Cc1ccccc1)C#N,2.1500000000000004
OC(=O)c1ccc(F)cc1,2.1
NC(=O)C(=C/C1=CC=CC=C1)\C#N,1.53
NC1=NC(N)=C(C=C1)\N=N\C1=CC=CC=C1,3.28
CC(=O)c1cc[n]cc1,0.51
CCNc1[n]c(NC(C)(C)C)[n]c([n]1)OC,3.0700000000000003
[NH2:5][C@H:4]([CH2:6][C:7]1=[CH:12][CH:11]=[CH:10][CH:9]=[CH:8]1)[C:2]([OH:3])=[O:1],-1.41
CCCSc1cc2[n]c(NC(=O)OC)[nH]c2cc1,3.04
Nc1c(Cl)cccc1Cl,2.79
CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1,1.5
CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,2.04
COC1=CC=C2C=C(C=CC2=C1)C(C)C(O)=O,3.21
CCCNCCC,1.7
Oc1cc(Cl)c(Cl)cc1,3.3600000000000003
OC(=O)COc1ccccc1Br,2.0700000000000003
COCC(=O)N([C@H](C)C(=O)OC)C1=C(C)C=CC=C1C,1.68
COP(=S)(OC)SCN1N=Nc2ccccc2C1=O,2.72
[O-][N+](=O)c1cccc2cccc(c21)[N+]([O-])=O,2.55
[CH3:1][CH:2]([CH3:3])[NH:4][CH2:5][C@H:6]([OH:7])[CH2:8][O:9][C:10]1=[CH:19][CH:18]=[C:13]([CH2:14][C:15]([NH2:16])=[O:17])[CH:12]=[CH:11]1,0.19
NS(=O)(=O)c1cccc2ccc[n]c21,0.39
Nc1cc[n]cc1,0.29
FC1=CNC(=O)NC1=O,-0.92
CC1OC(C)OC(C)O1,0.7
NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl,0.5900000000000001
Brc1c[n]c[n]c1,0.69
OCCOc1ccccc1,1.13
[O-][N+](=O)c1cc(ccc1)C(O)=O,1.86
NC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O,1.87
CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)[C@H](CO)C1=CC=CC=C1,1.86
COc1cccc(Cl)c1Cl,3.27
CCN(C(C)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,5.359999999999999
N[Pt]1(N)(OC(=O)C(F)(F)F)(OC(=O)C(F)(F)F)OCC(=O)O1,-1.4605
CC(C)c1ccccc1,3.6895
[O-][N+](=O)c1cccc(Cl)c1,2.4575
CCCCOC(C)=O,1.8166666666666669
C1C2CCC1C(O)C2O,0.4366666666666667
[Cl-].[NH3+]CCCCC1=CC=CC=N1,-1.6333333333333335
ClC1C(Cl)C(Br)C(Cl)C(Cl)C1Cl,3.776666666666667
Clc1cc(Cl)ccc1,3.5660000000000003
O=C(Nc1ccc(CO/N=C(\C2CC2)/c2ccc(Cl)cc2)cc1)NC(=O)c1c(F)cccc1F,6.935
CCCCCC(=O)O[Pt]1(N)(N)(OC(=O)CCCCC)OCC(=O)O1,0.3685
N[Pt]1(N)(OC(=O)CCC(O)=O)(OC(=O)CCC(O)=O)OCC(=O)O1,-1.7715
O[Pt]1(O)(Cl)(Cl)NCCN1,-2.8075
CCCC(=O)O[Pt](N)(N)(Cl)(Cl)OC(=O)CCC,-0.883
CCCC(=O)O[Pt]1(N[C@@H]2CCCC[C@H]2N1)(OC(=O)CCC)(OC(=O)CCC)OC(=O)CCC,1.5665
CCSCC,1.9366666666666663
CCCC=O,0.8666666666666667
Brc1ccccc1Br,3.614
c1cccc2ccccc21,3.33875
CCCCC,3.3645
CCCCCCC(=O)O[Pt](N)(Cl)(Cl)(NC1CCCCC1)OC(=O)CCCCCC,4.0745000000000005
Cc1cc(C)c(O)cc1,2.325
CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccc(C)cc1,3.925
Cc1cc[n]c2c(O)cccc21,2.385
CCOC(=O)c1ccccc1C(=O)OCC,2.4450000000000003
c1[n][nH]c2ccccc21,1.795
c1cccc[n]1,0.625
NC1C=NN(C(=O)C=1Cl)c1ccccc1,1.165
CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1,0.765
N(O)=Cc(cccc1)c1,1.825
Nc1ccccc1C(O)=O,1.235
COC(=O)c1ccc(cc1)[N+]([O-])=O,1.915
CCCC(C)O,1.165
NC1=CC=CC=C1O,0.595
CC(=O)N(C)c1ccccc1,1.0950000000000002
COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.775
CC(C)(C)CO,1.335
OCC1=CC=CC=C1,1.0750000000000002
O=C1C=Cc2ccccc2O1,1.415
CC(=O)NO,-1.565
CN\C(NCCSCC1=CSC(CN(C)C)=N1)=C/[N+]([O-])=O,-0.175
[O-][N+](=O)c1c[nH]c[n]1,-0.0849999999999999
OC(CBr)C(O)C(O)C(O)CBr,-0.265
C\C=N/O,-0.155
NC1CCC2=CC=CC=C2C1O,0.835
NC1NC(=O)c2[n]c[nH]c2N=1,-0.935
CC1=NS(=O)(=O)C2=C(N1)C=C(C=C2)Br,1.395
c1ccc2C3CCC(C3N)c2c1,2.105
C1CCCC=C1,2.835
Clc1ccc(cc1Cl)Oc1cc(Cl)c(Cl)c(Cl)c1,6.855
CC1=C(SCCO1)C(=O)NC1=CC=CC=C1,2.165
CC(=O)c1ccccc1,1.605
CC(NC(=O)C1(CC)C(C)C1(Cl)Cl)c1ccc(Cl)cc1,4.255000000000001
CC1(C)C(C1C=C(Cl)Cl)C(=O)OC(C#N)c1ccc(F)c(c1)Oc1ccccc1,5.925000000000001
Clc1cc2c(c(Cl)c1)c(Cl)ccc2Cl,5.785
NS(=O)(=O)C1=NN2\C(SN=C2S1)=N\C1=CC=CC=C1,2.545
COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1,2.975
CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2C(=O)CO,2.855
OC(=O)COc1ccc(I)cc1,2.665
CSc1[n]c2ccccc2[s]1,3.125
OC(=O)/C=C/c1ccccc1,2.105
Nc1ccc(Cl)cc1,1.855
Nc1cc(O)ccc1,0.2033333333333333
NC(CC1=CC=CC=C1)C(O)=O,-1.41
COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C,1.68
c1cc2ccccc2c2ccccc21,4.489999999999999
CCCCl,2.017
CC(C)=CCC/C(/C)=C/CO,3.5375
C1c2ccccc2-c2ccccc21,4.2025
ClC(Cl)(Cl)Cl,2.8525
Clc1cc2ccc3ccccc3c2cc1,5.1815
Clc1cc(Cl)c2c3c(cc(Cl)cc3Cl)oc2c1,6.366666666666667
CC1=CC[C@H]2C[C@@H]1C2(C)C,4.460000000000001
CCCCCCCCl,4.130000000000001
CC(CCCc1ccccc1)Oc4cc3NC(C)C2CCC(O)CC2c3c(OC(C)=O)c4,5.720000000000001
Clc2c(c(cc(c2Cl)c1cc(cc(c1)Cl)Cl)Cl)Cl,7.449999999999999
CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(C)=O)C(N)=O,-1.54
CC=CC=C,2.42
CC(=O)Nc1ccc(NN=C(C#N)C#N)cc1,1.81
Cc1cc(N)ccc1,1.42
[O-][N+](=O)c1cc(Cl)cc(Cl)c1,3.11
C\C=C\C=C,2.42
Oc1c(Cl)c(Cl)c(Cl)cc1O,3.73
[O-][N+](=O)c1ccc(Cl)cc1,2.37
OC(=O)C(c1ccccc1)c1ccccc1,3.07
CCCCCN,1.47
c1c2ccccc2cc2ccccc21,4.470000000000001
c1cc(Cl)ccc1Oc2c(Cl)ccc(Cl)c2,5.68
COC(=O)C(=N\NC1=CC=CC(Cl)=C1)\C#N,3.58
CC(=O)c1ccc(cc1)[N+]([O-])=O,1.51
CCOC(=O)c1ccc(O)cc1,2.45
O=CN\C=C\C1=CC=C(C=C1)C#N,1.6
CCCCCCCC(C)=O,3.16
ClC1=CC=C(C(Cl)=C1)C1=CC=CC(Cl)=C1Cl,5.74
FC(F)C(F)(F)OCC(C[n]1c[n]c[n]1)c1ccc(Cl)cc1Cl,3.58
Oc1c[n]ccc1,0.5
COP(=S)(Oc1ccc(cc1Cl)[N+]([O-])=O)OC,3.6
ClC1=CC(Cl)=C(C(Cl)=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl,6.800000000000001
COP(=O)(OC=C(Cl)Cl)OC,1.45
Clc1cccc2c1cc(Cl)c(Cl)c2Cl,5.789999999999999
CCC(C)C1(CC)C(=O)NC(=O)NC1=O,1.67
Clc1cc(Cl)c(cc1)C1(CC(Br)CO1)C[n]1c[n]c[n]1,3.22
CN1CCN(CC(=O)N2C3=CC=CC=C3C(=O)NC3=C2N=CC=C3)CC1,0.62
CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC,1.08
OC(=O)CN1c2c(Cl)cccc2SC1=O,1.32
[O-][N+](=O)c1cc(O)cc(c1)[N+]([O-])=O,2.34
CC(C)(C)c1ccccc1O,3.29
[O-][N+](=O)c1cccc(c1O)[N+]([O-])=O,1.35
NC(=O)c1ccc(Cl)cc1,1.53
C[C@H]1C[C@@H]2[C@H]3C[C@@H](F)C4=CC(=O)C=C[C@@]4(C)[C@@H]3[C@H](O)C[C@@]2(C)[C@@H]1C(=O)CO,2.08
ClC1=C(Cl)C(Cl)(C23)C(Cl)=C(Cl)C2CC1C3Cl,5.640000000000001
CC(=O)OC1CCCC(C1)NC(=O)N(CCCl)N=O,1.91
CCCCO,0.86
C=CCN,0.05
c1c[n]cc[n]1,-0.24
NC1=C2NC=NC2=NC=N1,-0.07
Nc1[n]c[n]c2[nH]c[n]c21,-0.07
[CH3:1][NH:2][C:3](=[O:4])[O:5]\[N:6]=[C:7](/[S:8][CH3:9])[C:10](=[O:11])[N:12]([CH3:13])[CH3:14],-0.4599999999999999
NC1=C2N=CN(C3OC(CO)CC3F)C2=NC=N1,-0.16
c1ccc2C(O3)CC(NC)C3c2c1,0.93
CC(C)(C)NCC(O)COC1=CC=CC2=C1CC(O)C(O)C2,0.8300000000000001
[O-][N+](=O)c1ccccc1,1.87
OC(CCC)CC,1.63
[Cl:15][CH2:14][C:13]1([CH2:16][Cl:17])[C@H:5]2[CH2:4][C:2]([Cl:1])([Cl:3])[C@:10]1([CH2:11][Cl:12])[C@@H:8]([Cl:9])[C@@H:6]2[Cl:7],5.25
CCCl,1.4475
Cc1cc(ccc1)[N+]([O-])=O,2.435
CCCCC(=O)CCCC,2.895
c1ccccc1-c1ccccc1,4.025
OC(=O)C1=CC=C(Cl)C=C1,2.665
CCCN(CCCl)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,4.615
c1ccc(Cl)cc1c2cc(Cl)ccc2,5.285
[CH3:15][C:13](=[O:14])[C:10](=[N:9]\[NH:8][C:7]1=[CH:1][CH:2]=[C:3]([Cl:4])[CH:5]=[CH:6]1)\[C:11]#[N:12],4.115
CC(C)=CCC/C(/C)=C/COC(C)=O,4.025
CCCCCc1ccc(O)cc1,4.074999999999999
CCOc1cc(ccc1[N+]([O-])=O)Oc1ccc(cc1Cl)C(F)(F)F,4.715
Cl[C@]12C(=O)[C@]3(Cl)[C@]4(Cl)[C@@]1(Cl)[C@]1(Cl)[C@@]2(Cl)[C@@]3(Cl)[C@@]4(Cl)C1(Cl)Cl,5.425000000000001
CCCCCCCCC(O)=O,3.435
[CH3:19][O:18][C:16](=[O:17])[C:13](=[N:12]\[NH:11][C:10]1=[CH:1][CH:2]=[C:3]([Cl:4])[C:5](=[CH:9]1)[CH:6]([F:7])[F:8])\[C:14]#[N:15],3.815
O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl,3.815
COC(=O)C(=N\NC1=CC=C(SC(F)(F)F)C=C1)\C#N,4.285
CC(=O)c1ccc(Cl)cc1,2.335
CN(OC)C(=O)Nc1ccc(Br)cc1,2.395
[H:6]\[C:5]([Cl:7])=[C:3](/[H:4])[CH2:2][Cl:1],2.045
CC1=CC=CC(N)=C1C,1.825
c1ccccc1CC(N)C(=O)NC(Cc2ccccc2)C(=O)O,-0.835
CS(=O)(=O)c1ccccc1,0.485
CC1NS(=O)(=O)c2cc(Cl)ccc2N=1,1.215
CC1=CC=C(O)C=C1,1.955
CC1=CC=C(C)C(N)=C1,1.845
[O-][N+](=O)c1ccc(cc1)[N+]([O-])=O,1.475
[O-][N+](=O)c1cc(ccc1)[N+]([O-])=O,1.505
c1ccccc1CN2C(C)C3=Nc4ccccc4C(=O)N3C2,1.705
Cc1ccccc1O,1.965
O=C1NC(=O)CC(=O)N1,-1.455
OC(=O)CSc1ccccc1,1.895
NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1,0.955
O=Cc1ccc(F)cc1,1.525
N(C)(C)C(=O)COc1ccccc1,0.785
C#CC1(O)CCCCC1,1.715
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)[n]c(C)[n]1,-0.315
c1ncccc1C2CC(O)C(=O)N2C,-1.465
[H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1,1.815
CC1NC(=O)N(C(=O)C=1Cl)C(C)(C)C,1.905
CC1OCCS(=O)(=O)C=1C(=O)Nc1ccccc1,0.755
CCOc1cc(C=O)ccc1O,1.5950000000000002
CC1C=CN2C(C=1)=NC=C(C(=O)OCC)C2=O,0.885
CC(C)C[C@@H](N)C(O)=O,-1.535
O[C@H](CBr)[C@@H](O)[C@H](O)[C@H](O)CBr,-0.2525
CC(C)CC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC1=CNC2=CC=CC=C12)NC(C)=O)C(O)=O,3.26
CCN1CC(OC1=O)C(O)C(CC1CCCCC1)NC(=O)C(CC1=CNC=N1)NC(=O)C(CC(=O)N(C)CCO)CC1=CC=CC=C1,1.94
COC(=O)C1(O)OCC23C4C(OCC4(C(CC2OC(=O)C(C)=CC)OC(C)=O)C(=O)OC)C(O)C(C)(C13)C12OC1(C)C1CC2OC2OC=CC12O,1.09
CCC(C)C(NC(C)=O)C(=O)NC(C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)NCC(N)=O,-1.47
COC(=O)C1=CC(NC(=O)C2=CC(=CC(=C2)C(=O)NC2=CC(=CC=C2)C(=O)OC)N2C(=O)C3=CC=CC=C3C2=O)=CC=C1,6.09
C/C=C(\C)/C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@]2(CO[C@@H]3[C@@H]2[C@@]21CO[C@@](O)([C@H]2[C@@](C)([C@@H]3O)[C@]12O[C@@]1(C)[C@H]1C[C@@H]2O[C@@H]2OC=C[C@@]21O)C(=O)OC)C(=O)OC,1.09
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[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH2:7][S:8][CH2:9][C:10](=[O:11])[O:12][CH2:13][CH2:14][C@:15]([CH3:16])([CH:17]=[CH2:18])[C@H:19]([OH:20])[C@H:21]([CH3:22])[C@:23]12[CH2:28][CH2:29][C:30](=[O:31])[C@H:32]1[C@@H:33]([CH3:34])[C@@H:26]([CH3:27])[CH2:25][CH2:24]2,5.93
CC(C)CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC(C)C,7.7
[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@H]2O[C@@H]1O[C@]2([H])CO[C@@H](C)O[C@@]2([H])[C@H](O)[C@H]1O,0.6
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)CC[C@@H]1C,7.5
CCC(C)C(NC(C)=O)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(C(C)CC)C(=O)NC(C(C)C)C(N)=O,-1.09
CC(C)CC(NC(C)=O)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CC1=CC=CC=C1)C(N)=O,-0.25
CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C,2.62
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C,8.89
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)CCC1=C,10.44
COC1=CC=C(NC(=O)C2=CC(=CC(NC(=O)C3=CC=CC=C3)=C2)C(=O)NC2=CC=C(OC)C=C2)C=C1,5.59
CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1,5.4
COC(=O)C1=CC=C(C=C1)[C@H]1N(C(=O)C2CC2)C2=CC=CC=C2NC2=C1C(=O)C[C@H](C2)C1=CC=CO1,4.44
CCOC(=O)C1=C(N)N2C(=O)\C(SC2=C(C1C1=CC=C(C=C1)C(=O)OC)C(=O)OC)=C\C1=CC=C(C=C1)C(=O)OC,6.95
CN(CCCNC1=NC2=C(C=C(Cl)C=C2)N2C=CC=C12)CCCNC1=NC2=C(C=C(Cl)C=C2)N2C=CC=C12,4.44
NC(=O)C1CN(CCN1CCCC(c2ccc(F)cc2)c3ccc(F)cc3)CC(=O)Nc4c(Cl)cccc4Cl,5.26
CN(CCCNC(=O)C1=C2N=C(C=CC2=CC=C1)C1=CC=NC=C1)CCCNC1=[N+]([O-])C2=CC=CC=C2[N+]([O-])=N1,0.66
FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1,5.86
COc1ccc(cc1)C3Cc2c(cccc2C(F)(F)F)N(CCN(C)C)C(=O)C3Cc4ccccc4,7.2
CN(CCCNC1=NC2=C(C=CC=C2)N2C=CC=C12)CCCNC1=NC2=C(C=CC=C2)N2C=CC=C12,4.12
CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1,3.0
CN(CCCNC(=O)C1=CC=CC2=CC3=C(N=C12)C(C)=CC=C3)CCCNC1=[N+]([O-])C2=C(C=CC=C2)[N+]([O-])=N1,2.28
COc1ccc(cc1)C4Cc3cc(Sc2ccccc2)ccc3N(CCN(C)C)C(=O)C4OC(C)=O,5.8
CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N[C@H](CC3=CC=CC=C3)C(=O)N,2.3
NC(Cc1ccccc1)C(=O)NC(Cc2ccccc2)C(=O)NCC(=O)NC(Cc3ccccc3)C(O)=O,0.17
COC1=CC(=CC(OC)=C1O)C1C2C(COC2=O)C(OC2OC3COC(C)OC3C(O)C2O)C2=CC3=C(OCO3)C=C12,0.6
COC1=CC(=CC(OC)=C1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](O[C@@H]2O[C@@H]3CO[C@@H](C)O[C@H]3[C@@H](O)[C@H]2O)C2=C1C=C1OCOC1=C2,1.97
ClC1=CC2=C(C=C1)N=C(NCCCNCCCNC1=NC3=C(C=C(Cl)C=C3)N3C=CC=C13)C1=CC=CN21,5.06
NC(=O)C1CCN(CC1)C(=O)C1=CC=C2C(=O)N(CC3=CC=CO3)C(SCC(=O)C3=CC=CC=C3)=NC2=C1,5.31
CCC(=O)N1[C@H](C2=CC=C(O2)C2=CC=C(C=C2Cl)[N+]([O-])=O)C2=C(CC(C)(C)CC2=O)NC2=CC=CC=C12,5.55
CCSCCOC(=O)C1=C(C)NC2=C([C@@H]1C1=CC=C(C=C1)C(=O)OC)C(=O)C[C@H](C2)C1=CC=CS1,5.24
CCN(CCO)CCCOC1=CC2=NC=NC(NC3=NNC(CC(=O)NC4=CC=CC(F)=C4F)=C3)=C2C=C1OC,3.5
[CH3:31][C@@H:30]1[O:32][C@H:23]([O:22][CH2:21][C@@H:20]2[O:33][C@@H:13]([O:12][C:11]3=[C:2]([O:1][C:43]4=[C:36]([C:37]([OH:38])=[CH:39][C:40]([OH:41])=[CH:42]4)[C:34]3=[O:35])[C:3]3=[CH:10][CH:9]=[C:7]([OH:8])[C:5]([OH:6])=[CH:4]3)[C@H:14]([OH:15])[C@@H:16]([OH:17])[C@H:18]2[OH:19])[C@H:24]([OH:25])[C@H:26]([OH:27])[C@@H:28]1[OH:29],3.23
CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O,-2.02
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])NC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)NC1=CC(=CC=C1C(F)(F)F)C(F)(F)F,6.8
CC(C)C1=NC(=C(N1\C=C\C(O)CC(O)CC(=O)O[Na])C1=CC=C(F)C=C1)C1=CC(C)=C(Cl)C(C)=C1,2.27
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)C1=CC=CO1)C(=O)CCl,3.9
COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O,-0.5
COC1=CC=C(CCNCC(O)COC2=CC=C(C=C2C)C2=NC=C(N2)C2=CC=CS2)C=C1OC,4.8
[H:19][C@:18]1([NH2:20])[CH2:17][C@@H:16]([O:15][C@@:13]2([H:14])[CH2:12][C@:6]([OH:7])([CH2:5][C:4]3=[C:2]([OH:3])[C:1]4=[C:29]([C:27]([OH:28])=[C:26]23)[C:30](=[O:41])[C:31]2=[C:36]([CH:35]=[CH:34][CH:33]=[C:32]2[O:39][CH3:40])[C:37]4=[O:38])[C:8](=[O:11])[CH2:9][OH:10])[O:24][C@@H:22]([CH3:23])[C@@H:21]1[OH:25],1.27
COC1=C2C(=O)C3=C(O)C4=C(C[C@@](O)(C[C@H]4O[C@H]4C[C@H](N)[C@H](O)[C@@H](C)O4)C(=O)CO)C(O)=C3C(=O)C2=CC=C1,0.65
COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(CC3OC3CC(N)C(O)C(C)O3)C(=O)CO)C(O)=C1C2=O,1.27
COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O,1.83
COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(CC3OC3CC(N)C(O)C(C)O3)C(C)=O)C(O)=C1C2=O,1.83
COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1,3.7
COC1=CC=C(CCNCC(O)COC2=CC=C(C=C2C)C2=NC(=CN2)C2=CC=CS2)C=C1OC,4.8
CCC1=C(C#N)C(SCC(=O)N2CCC3=CC(OC)=C(OC)C=C3C2)=NC2=C1C(=O)CC(C)(C)C2,4.89
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O,2.7
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C[C@@H](OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O,-0.44
CCCCCCCCCC1=CC=C(OP(=O)(OC2=CC=CC=C2)OC2=CC=CC=C2)C=C1,5.9
CN1C=CCC(=C1)C(=O)OC2(CCC3C4CCC5=CC(=O)CCC5C4CCC32C)C#C,4.44
COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2CC[C@H](NC(C)=O)C3=CC(=O)C(SC)=CC=C3C2=C1OC,0.34
COC1=CC2=C(C=C1)C(C)(C)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1)C2=O,4.5
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O,-0.15
C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,-0.44
CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O,-0.44
CCOC(=O)C1=CN=C2N(N=C(C)C2=C1NC1=CC(CN(CC)CC)=C(O)C=C1)C1=CC=CC=C1,2.05
CCN(CC)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC)C1=C(C=C(C(O)=C1)S(O)(=O)=O)S(O)(=O)=O,-1.82
COC1=CC(=CC(OC)=C1OC(C)=O)[C@@H]1NC2=C(NC3=C1C(=O)CC(C)(C)C3)C=C(C)C(C)=C2,4.21
CCN(CCO)CCCOC1=CC2=NC=NC(NC3=NNC(CC(=O)NC4=CC=CC(F)=C4)=C3)=C2C=C1OC,3.7
[H:13][C@@:12]1([CH2:11][C@:6]([OH:7])([CH2:5][C:4]2=[C:2]([OH:3])[C:1]3=[C:27]([C@H:25]([OH:26])[C@H:24]12)[C:28](=[O:39])[C:29]1=[C:34]([CH:33]=[CH:32][CH:31]=[C:30]1[O:37][CH3:38])[C:35]3=[O:36])[C:8]([CH3:9])=[O:10])[O:14][C@H:15]1[CH2:16][C@H:17]([NH2:18])[C@@H:19]([OH:23])[C@H:20]([CH3:21])[O:22]1,1.83
[NH2:10][C@@H:9]([CH2:8][C:7]1=[CH:1][CH:2]=[C:3]([OH:4])[CH:5]=[CH:6]1)[C:11](=[O:12])[N:13]1[CH2:14][CH2:15][CH2:16][C@@H:17]1[C:18](=[O:19])[NH:20][CH2:21][C:22](=[O:23])[NH:24][C@@H:25]([CH2:29][C:30]1=[CH:31][NH:32][C:33]2=[C:38]1[CH:37]=[CH:36][CH:35]=[CH:34]2)[C:26]([OH:28])=[O:27],-1.25
NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O,-1.25
N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](CC1=CC=CC=C1)C(O)=O,0.02
c1ccccc1CC(N)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc3ccccc3)C(=O)O,-0.02
COC1=CC=CC(OC)=C1C(=O)NC1=CC=C(C=C1)N1CCN(CC1)C(=O)C1=CC=CC=C1C,4.16
CC1N=C2SC=CN2C(=O)C=1CCN1CCC(CC1)=C(c1ccc(F)cc1)c1ccc(F)cc1,5.2
CC(CC1=CC=CC=C1)(C2=CC=CC=C2)OP(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4,6.08
CC(C)(C1=CC=CC=C1)C1=CC=CC=C1OP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1,6.08
CC(C)(C1=CC=CC=C1)C1=CC=C(OP(=O)(OC2=CC=CC=C2)OC2=CC=CC=C2)C=C1,6.1
CC(C)C1=CC(OP(=O)(OC2=CC=CC=C2)OC2=CC=CC=C2)=CC(=C1)C1=CC=CC=C1,6.08
O=C(CSC1=NN=C(N1C1=CC=CC=C1)C1=CC=CC=C1)N1CCN(CC1)C(=O)C1=CC=CC=C1,4.64
COC1=CC=CC=C1N(CCOC(=O)[C@H]1CN(C(=O)C1)C1=CC=CC=C1)C1=NS(=O)(=O)C2=C1C=CC=C2,2.5
COC1=CC=C2\C(=C\NC3=C(C)N(C)N(C3=O)C3=CC=CC=C3)C(=O)N(CC3=CC=CO3)C(=O)C2=C1,4.66
CCC1=CC2=C3N(C(=O)[C@@]4(C3=C1)C(C#N)=C(N)OC1=C4C(=O)CC(C)(C)C1)C(C)(C)C=C2C,5.39
[NH2:17][C:16]1=[C:18]2[C:19](=[O:20])[C:21]3=[C:26]([CH:25]=[CH:24][CH:23]=[CH:22]3)[C:27](=[O:28])[C:29]2=[C:30]([OH:31])[CH:32]=[C:15]1[O:14][C:13]1=[CH:33][CH:34]=[C:10]([CH2:9][N:8]2[CH2:1][CH2:2][CH2:3][CH2:4][CH2:5][C:6]2=[O:7])[CH:11]=[CH:12]1,5.3
CC1=NC2=CC=C(CN(CC#C)C3=CC=C(C=C3)C(=O)NCC3=CC=CC(=C3)N(=O)=O)C=C2C(=O)N1,3.7
[H][C@@]12COCCN1C(=O)C1=C(OCOC(=O)OC)C(=O)C=CN1N2[C@H]1C2=CC=C(F)C(F)=C2CSC2=CC=CC=C12,2.24
CCOC(=O)C1=CN=C2N(N=C(C2=C1NC1=CC=C(O)C=C1)C1=CC=CC=C1)C1=CC=CC=C1,3.09
CC[C@@H](OC(=O)CNC(=O)C1=CC=C(C=C1)N1C(=O)C2=CC=CC=C2C1=O)C(=O)C1=CC=CC=C1,4.15
CC1=CC=C(C=C1)N1CC(=O)N(CC1=O)\N=C\C1=CN(N=C1C1=CC=C(Cl)C=C1)C1=CC=CC=C1,6.14
COC1=CC=C(C=C1OC)[C@H]1[C@H](C(=O)NC2=CC=C(F)C=C2F)C2=CC(OC)=C(OC)C=C2C(=O)N1C,3.66
O[C@@H]1[C@@H](CCC2=CC=CC=C2)NC(=O)N(CC2=CC=C(F)C(=C2)C#N)[C@@H]1CC1=CC=CC=C1,4.7004805
COC1=CC2=C(C=C1OC)[C@@H](COC1=CC=C(F)C=C1)N(CC2)C(=O)\C=C\C1=CC=CC=C1,5.45
COc1cc(C)c2CCC(NC(=O)c3ccc(cc3)N(=O)=O)C4=CC(=O)C(OC)=CC=C4c2c1OC,2.96
O1C(CO)C(OC(=O)Cc2ccccc2)C(OC(=O)Cc3ccccc3)C1N4c5ncnc(OC)c5N=C4,3.48
COC1=NC=NC2=C1N=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)OC(=O)CC4=CC=CC=C4)OC(=O)CC5=CC=CC=C5,3.48
COC1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@@H](O2)N3C=NC4=C3N=CN=C4OC)OC(=O)C5=CC=C(C=C5)OC)O,3.65
CC(C)N(CC1=NC(=NO1)C1=CC=CC=C1)C(=O)C1=CC=CC=C1CCC1=CC=CC=C1,5.98
O[C@@H]1[C@@H](CCC2=CC=CC=C2)NC(=O)N(CC2=CC(=CC=C2)C#N)[C@@H]1CC1=CC=CC=C1,2.7080503
CC(C)OC(=O)C1=C(CSC2=C(C=C3CCCCCC3=N2)C#N)OC(N)=C(C#N)[C@@H]1C1=CC=NC=C1,5.43
[O-][N+]1=NC(NCCCNCCCNC(=O)C2=CC=CC3=CC4=C(C=CC=C4)N=C23)=[N+]([O-])C2=CC=CC=C12,0.88
NC(=O)C1=CC(CN2[C@H](CC3=CC=CC=C3)[C@H](O)[C@@H](CCC3=CC=CC=C3)NC2=O)=CC=C1F,2.6390574
COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1,4.7
O[C@H]1[C@@H](CC2=CC=CC=C2)NC(=O)N(CC2=CC3=C(NN=C3)C=C2)[C@@H]1CCC1=CC=CC=C1,3.7841897
N\C(=N/O)C1=CC=CC(CN2[C@H](CC3=CC=CC=C3)[C@H](O)[C@H]3C(CC4=CC=CC=C4)N3C2=O)=C1,2.4849067
CN(CCCNC(=O)C1=CC=CC2=NC3=C(C=CC=C3)N=C12)CCCNC1=[N+]([O-])C2=C(C=CC=C2)[N+]([O-])=N1,0.59
Nc4ccc(CNC(=O)C1CCCN1C(=O)C(Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc3ccccc3)cn4,3.68
O[C@@H]1[C@@H](CCC2=CC=CC=C2)N(CC2CC2)C(=O)N(CC2CC2)[C@@H]1CC1=CC=CC=C1,2.2823825
NC(=O)C1(CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1)N1CCCCC1,3.91
COC1=CC=C(C=C1)[C@@H]1[C@@H]2[C@@H](ON1C1=CC=CC=C1C)C(=O)N(C2=O)C1=C(C#N)C2=C(CCCC2)S1,5.83
CCOC(CNC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C)OCC,2.65
C12(C)C3C(O)CC4(C)C(C(=O)COC(=O)CCCCC)(O)CCC4C3CCC2=CC(=O)CC1,4.48
CCCCCC(O)\C=C\C1C(O)CC(O)C1C\C=C\CCCC(=O)OCC1=CC=CC=C1,4.11
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FC(F)(F)C(Cl)Cl,2.18
CC(C)CC(NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(CC1=CNC2=CC=CC=C12)NC(C)=O)C(N)=O,0.6
[F:1][C:2]([F:3])([F:4])[C@H:5]([Cl:6])[Br:7],2.3
[H]C(Cl)(Br)C(F)(F)F,2.3
BrC=C(Br)Br,3.2
BrC1N=NC(Br)=N1,2.24
BrC1=NC(Br)=NN1,2.24
BrC1=NNN=C1Br,2.44
c1ccc2N=C3C=C(Nc4ccc(Cl)cc4)C(=NCC6CCNCC6)C=C3N(c5ccc(Cl)cc5)c2c1,6.44
ClC1=CC=C(NC2=CC3=NC4=CC=CC=C4N(C4=CC=C(Cl)C=C4)C3=C\C2=N/CC2CCNCC2)C=C1,6.44
COC1=CC=C(C=C1COC1=CC=C(NC(C)=O)C=C1)[C@@H]1NC2=CC=CC=C2C(=O)N1C1=CC=CC=C1,4.65
CC1=C([C@@H](C2=CC=C3OCOC3=C2)C2=C(C[C@@H](CC2=O)C2=CC=CS2)N1)C(=O)OCCC1=CC=CC=C1,5.44
c1ccc2N=C3C=C(Nc4ccc(Cl)cc4)C(=NCCN(CC)CC)C=C3N(c5ccc(Cl)cc5)c2c1,7.970000000000001
CCN(CC)CC\N=C1/C=C2N(C3=CC=C(Cl)C=C3)C3=CC=CC=C3N=C2C=C1NC1=CC=C(Cl)C=C1,7.97
CC1=CC=C(NCC2=CC=C3N2CC\C3=C2\CN3C(CNC4=CC=C(C)C=C4)=CC=C3C2=O)C=C1,6.51
COC1=CC=C(C=C1)[C@@H]1[C@H](C(=O)N2CCCCCC2)C2=CC=CC=C2C(=O)N1CC1=CC=C(F)C=C1,5.01
c1c(OC)c2C(=O)c3c(O)c4C(OC5CC(N(C#N)COC)C(O)C(C)O5)CC(O)(C(=O)C)Cc4c(O)c3C(=O)c2cc1,2.64
CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1,6.3
COC1=CC2=C(C=C1)N=C(NCCCNCCCNC1=NC3=C(C=C(OC)C=C3)N3C=CC=C13)C1=CC=CN21,2.58
COC1=CC2=C(C=C1)N1C=CC=C1C(NCCCNCCCNC1=NC3=C(C=CC(OC)=C3)N3C=CC=C13)=N2,2.76
C(CNC1=NC2=C(N=CC=C2)N2C=CC=C12)CN1CCN(CCCNC2=NC3=C(N=CC=C3)N3C=CC=C23)CC1,5.05
COc1ccc(cc1)C4Cc3cc(OCc2ccccc2)ccc3N(CCN(C)C)C(=O)C4OC(C)=O,5.4
CN(C(CC1=CC=CC=C1)C(N)=O)C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(C)=O,2.63
CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(C)=O,2.59
Cc1cccc(C)c1NC(=O)CN2CCN(CCCC(c3ccc(F)cc3)c4ccc(F)cc4)CC2,5.6
[ClH:38].[CH3:1][CH:2]([CH3:3])[CH:4]([NH2:5])[C:6](=[O:7])[NH:8][CH2:9][C:10]([CH3:11])([CH3:12])[S:13][CH2:14][C:15](=[O:16])[O:17][CH:18]1[CH2:19][C:20]([CH3:21])([CH2:24][CH:25]([CH3:26])[C:27]23[CH2:32][CH2:33][C:34](=[O:35])[CH:36]2[CH:37]1[CH:30]([CH3:31])[CH2:29][CH2:28]3)[CH:22]=[CH2:23],2.9
CCCCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O,0.88
C[Si](C)(O)O,-0.41
CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2,7.346
CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC1=C(C)C(=O)C2=CC=CC=C2C1=O,11.71
"CC1=C[C@H]2C(=O)O[C@@H]3C[C@]4(CC[C@H](C)[C@@H](C)O4)O[C@H](CC=C(C)C[C@@H](C)C=CC=C4CO[C@H]([C@@H]1O)[C@@]42O)C3 |c:21,t:1,27|",5.3
CC1CCC2(CC3CC(C\C=C(C)/CC(C)\C=C/C=C4COC5C(O)C(C)=CC(C(=O)O3)C45O)O2)OC1C,5.3
C[C@H]1CC[C@]2(C[C@@H]3C[C@@H](C\C=C(C)\C[C@@H](C)\C=C\C=C4CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@@H]1C,5.3
C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)\C)O[C@@H]1C,5.3
CC1CCC2(CC3CC(CC=C(C)CC(C)C=CC=C4COC5C(O)C(C)=CC(C(=O)O3)C45O)O2)OC1C,5.3
CC(NC(=O)C1CCCN1C(=O)CNC(=O)CNC(=O)C1CCCN1C(=O)CNS(=O)(=O)C1=CC=CC2=C1C=CC=C2N(C)C)C(O)=O,-1.18
C1C(O)CC2CC(O)C3C4CCC(C(C)CCC(=O)NCc5ccccc5)C4(C)C(O)CC3C2(C)C1,3.54
[H][C@@]12CCCN1C(=O)[C@H](C(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)(O[C@@]21O)C(C)C,2.33
CCC(C)C(N)C(=O)NC(C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)NCC(O)=O,-1.47
CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC1=CNC2=CC=CC=C12)NC(C)=O)C(N)=O,-0.44
CC(C)C1N2C(=O)C(NC(=O)C3CNC4CC5=C(C)NC6=CC=CC(=C56)C4=C3)(OC2(O)C2CCCN2C1=O)C(C)C,3.15
c1ccc2C(=O)c3c(O)c4CC(C(CO)O)(O)CC(OC5OC(C)C(O)C(N6CCOCC6)C5)c4c(O)c3C(=N)c2c1OC,1.43
CCCCNC1CC(OC(C)C1O)OC4CC(O)(Cc5c(O)c3C(=O)c2cccc(OC)c2C(=O)c3c(O)c45)C(=O)CO,2.12
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O,9.3
C[C@H](CCC(=O)NCC1=CC=CC=C1)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)O)C,3.54
[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC,3.5
CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC=O)CC(C)C(=O)C=CC2(C)OC2C1C,2.19
CCC1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)C=C[C@]2(C)OC2C1C |t:34|,2.19
CC[C@@H]1OC(=O)C[C@@H](O)[C@@H](C)[C@H](O[C@H]2O[C@H](C)C[C@H]([C@H]2O)N(C)C)[C@H](CC=O)C[C@@H](C)C(=O)\C=C/[C@@]2(C)O[C@H]2[C@@H]1C,2.19
CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC=O)CC(C)C(=O)\C=C/C2(C)OC2C1C,2.19
CCC1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\[C@]2(C)OC2C1C,2.19
CC[C@@H]1OC(=O)C[C@H](O)[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)C[C@H]([C@@H]2O)N(C)C)[C@H](CC=O)C[C@H](C)C(=O)\C=C\[C@@]2(C)O[C@@H]2[C@H]1C,2.19
CC[C@@H]1[C@H]([C@H]2[C@@](O2)(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)CC=O)C)C)C,2.19
CC[C@H]1OC(=O)C[C@@H](O)[C@@H](C)[C@H](O[C@H]2O[C@H](C)C[C@H]([C@H]2O)N(C)C)[C@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1C,2.49
CC(C)(SC1=C(C=C(O)C=C1C(C)(C)C)C(C)(C)C)SC1=C(C=C(O)C=C1C(C)(C)C)C(C)(C)C,10.0
CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC=O)CC(C)C(=O)\C=C/C(/C)=C\C1C,2.49
CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)CC=O)C)\C)C,2.49
O=CCC1CC(C)C(=O)C=CC(C)=CC(C)C(CC)OC(=O)CC(O)C(C)C1OC2OC(C)CC(N(C)C)C2O,2.49
CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(C2O)N(C)C)C(CC=O)CC(C)C(=O)\C=C/C(/C)=C\C1CO,0.99
CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)CC=O)C)\C)CO,0.99
CC1C(O)CC(=O)OC(CC)C(CO)C=C(C)C=CC(=O)C(C)CC(CC=O)C1OC2OC(C)C(O)C(N(C)C)C2O,0.99
c1ccc2C(=O)c3c(O)c4CC(C(C)O)(O)CC(OC5OC(C)C(O)C(N6CCOCC6)C5)c4c(O)c3C(=O)c2c1OC,2.03
C[C@H]1[C@H]([C@H](C[C@@H](O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(C)O)O)N6CCOCC6)O.Cl,2.03
COC1=CC=CC2=C1C(N)=C1C(=O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@@H]([C@H](O)[C@H](C)O3)N3CCOCC3)C(=O)CO)C(=O)C1=C2O,1.8
ClC1=CC=C(NC2=CC3=NC4=CC=CC=C4N(C4=CC=C(Cl)C=C4)C3=C\C2=N/CCCN2CCCC2)C=C1,7.17
c1c(OC)c2C(=O)c3c(O)c4C(OC5CC(N(CC#N)CC(=O)O)C(O)C(C)O5)CC(O)(C(=O)C)Cc4c(O)c3C(=O)c2cc1,0.03
COCCOC(=O)C1=C(C)NC2=C(C1C1=COC3=CC=C(C)C=C3C1=O)C(=O)CC(C2)C1=CC(OC)=CC=C1,5.23
CCN(CC)CCC\N=C1/C=C2N(C3=CC=C(Cl)C=C3)C3=CC=CC=C3N=C2C=C1NC1=CC=C(Cl)C=C1,8.05
c1ccc2N=C3C=C(Nc4ccc(Cl)cc4)C(=NCCCN(CC)CC)C=C3N(c5ccc(Cl)cc5)c2c1,8.05
COC1=CC=C(OCCOS(=O)(=O)C2=CC=C(C)C=C2)C(CN(C(C)=O)C2=CC(F)=CC=C2OC2=CC=CC=C2)=C1,4.65
COC1=CC=C(C=C1)C1CC(=O)C2=C(C1)NC1=C(C=CC=C1)N(C2C1=CC(OC)=C(OC)C(OC)=C1)C(=O)C(F)(F)F,4.87
c1ccc2N=C3C=C(Nc4ccc(Cl)cc4)C(=NCCCN6CCCC6)C=C3N(c5ccc(Cl)cc5)c2c1,7.17
c1c(OC)c2C(=N)c3c(O)c4C(OC5CC(N6CCOCC6)C(O)C(C)O5)CC(O)(C(=O)CO)Cc4c(O)c3C(=O)c2cc1,1.8
COC1=CC=C(C=C1)[C@H]1CC(=O)C2=C(C1)NC1=C([C@@H]2C2=CC=C3OCOC3=C2)C2=CC=CC=C2C=C1,5.77
CC(=O)OC1=CC=C(C=C1)C(=O)NC1=CC(=CC=C1)C(=O)C1=CC(NC(=O)C2=CC=C(OC(C)=O)C=C2)=CC=C1,5.34
[Cl-].ClC1=CC=C(C=C1)C(C1=CC=C(Cl)C=C1)[N+]1=CN(CC(OCC2=CC=C(Cl)C=C2Cl)C2=CC=C(Cl)C=C2Cl)C=C1,5.54
OC1=C(C2CC(Cc3ccccc32)c2ccc(cc2)-c2ccc(Br)cc2)C(=O)Oc2ccccc21,8.5
OC1=C(C2CC(CC3=CC=CC=C23)C2=CC=C(C=C2)C2=CC=C(Br)C=C2)C(=O)C2=CC=CC=C2S1,5.17
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,3.94
CCC(=O)N1C(=O)N(C2CCN(CCC(C#N)(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C2=CC=CC=C12,4.8
[H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O,6.9
COC1=CC(=CC=C1CC1=CN(C)C2=C1C=C(NC(=O)OC1CCCC1)C=C2)C(=O)NS(=O)(=O)C1=CC=CC=C1C,5.4
COC1=CC=C(C=C1)N1C2=C(C(C3=CC=C4OCOC4=C3)C3=C1CC(C)(C)CC3=O)C(=O)CC(C)(C)C2,5.72
COC1=CC=CC=C1[C@H]1CC(=O)C2=C(C1)NC(C)=C([C@H]2C1=CC=C(OC(C)=O)C=C1)C(=O)OC1CCCC1,5.81
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)NC(COC)C#N)O,2.64
COc1ccc(cc1)C4Cc2c(cccc2C(=O)OCc3ccccc3)N(CCN(C)C)C(=O)C4OC(C)=O,5.3
CC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(N)=O,0.17
COC1=CC2=C(C=C1)N=C(NCCCN(C)CCCNC1=NC3=C(C=C(OC)C=C3)N3C=CC=C13)C1=CC=CN21,3.41
COC1=CC2=C(C=C1)N1C=CC=C1C(NCCCN(C)CCCNC1=NC3=C(C=CC(OC)=C3)N3C=CC=C13)=N2,3.55
CC1C(C(CC(O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N6CCOCC6)O.Cl,2.31
c1c(OC)c2C(=O)c3c(O)c4C(OC5CC(N6CCOCC6)C(O)C(C)O5)CC(O)(C(=O)C)Cc4c(O)c3C(=O)c2cc1,2.31
CC1[C@@H]([C@H](C[C@@H](O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N6CCOCC6)O,2.31
c1c(OC)c2C(=O)c3c(O)c4C(OC5CC(N6CCOCC6)C(O)C(C)O5)CC(O)(C(=O)CO)Cc4c(O)c3C(=O)c2cc1,1.73
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N6CCOCC6)O,1.73
c1c(OC)c2C(=O)c3c(O)c4C(OC5CC(NC(=O)CN(C)C)C(O)C(C)O5)CC(O)(C(=O)C)Cc4c(O)c3C(=O)c2cc1,1.26
CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](OC2=C(C)C3=C(C=C2)C(O)=C(NC(=O)C2=CC=C(O)C(CC=C(C)C)=C2)C(=O)O3)OC1(C)C,4.1
BrC1=C(Br)N=NN1,2.24
[CH3:1][O:2][P@@:3]([NH2:4])(=[O:5])[S:6][CH3:7],-0.66
C1C(=O)C=C2CCC3C4CCC(O)(C(=O)COC(=O)CCCCCC(=O)OC)C4(C)CC(O)C3C2(C)C1,3.7
[H:3]\[C:2]([Br:1])=[C:4](/[H:5])[Br:6],1.76
C=C(F)F,1.24
N#CCCl,0.45
ClCC(Cl)(Cl)Cl,2.62
NC(=O)C(Cl)(Cl)Cl,1.04
OC(=O)C(Cl)Cl,0.92
C=C(Cl)Cl,2.13
Br\C=C\Br,1.76
c1c[n]o[n]1,0.16
BrC=CBr,1.76
C#C,0.37
FC(F)(F)C(F)(F)F,2.0
O=S(=O)(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl,3.3
ClC(Cl)(Cl)C(Cl)(Cl)Cl,4.14
N#CC(Cl)(Cl)Cl,2.09
NC(=O)C(F)(F)F,0.12
O=N(=O)c1nnc[nH]1,-0.33
Nc1[n][n]c[s]1,-0.57
OC(=O)CCl,0.22
[CH2:1]1[N:1]=[CH:1][N:1]=[N:1]1,-0.58
c1[nH][n]c[n]1,-0.58
N1C=NN=C1,-0.58
N1N=CC=N1,-0.29
N1N=NC=C1,-0.29
CC#N,-0.34
CC(F)(F)Cl,1.66
O=N(=O)C1=NC=NN1,-0.33
OC(O)C(Cl)(Cl)Cl,0.99
CC(Cl)(Cl)Cl,2.49
NC(=O)C(Cl)Cl,0.19
OC(=O)CBr,0.41
OCC(Br)(Br)Br,2.1
C=CBr,1.57
FC(F)(Cl)C(F)(Cl)Cl,3.16
FC(F)(Cl)C(F)(F)Cl,2.82
FC(F)(Br)C(F)(F)Br,3.22
CC1[C@H](C(C([C@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)CO)O)O)O,-0.62
O1C(C)C(O)C(OC)CC1OC2C3CCC4C5(O)CCC(C6=CC(=O)OC6)C5(C)CCC4C3(C)CC2,2.37
CCCCCCCC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O,5.49
C12(C)C3C(O)CC4(C)C(C(=O)COC(=O)CCCCCCC)(O)CCC4C3CCC2=CC(=O)CC1,5.49
C[C@H]1O[C@H](O[C@@H]2C[C@H](O)[C@@]3(CO)[C@@H]4[C@@H](O)C[C@@]5(C)[C@@H](CC[C@@]5(O)[C@H]4CC[C@@]3(O)C2)C2=CC(=O)OC2)[C@@H](O)[C@@H](O)[C@@H]1O,-1.7
[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,-2.0
CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O,-2.0
O6C(C)C(O)C(O)C(O)C6OC1CC2(O)CCC3C4(O)CCC(C5=CC(=O)OC5)C4(C)CCC3C2(CO)CC1,-0.62
CCCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O,0.42
COC12CCC(CC1C(C)(O)C(C)(C)C)C13CCN(CC4CC4)CCC4=C1C(OC23)=C(O)C=C4,4.98
COC1CC(OC2CCC3(C=O)C4CCC5(C)C(CCC5(O)C4CCC3(O)C2)C6=CC(=O)OC6)OCC1O,0.64
CC1OC(CC(O)C1O)OC1CCC2(C=O)C3CCC4(C)C(O)(CCC44COC(=O)C=C4)C3CCC2(O)C1,0.3
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O,0.3
CC1OC(CC(O)C1O)OC1CCC2(C=O)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1,0.3
COC(=O)CCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,3.7
CC1OC(CC(O)C1O)OC1CCC2(C)C(CCC3C2CCC2(C)C(CCC32O)C2=CC(=O)OC2)C1,2.51
CC1[C@H](C(C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)O,2.51
CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(CCC43O)C3=CC(=O)OC3)C2)C(O)C(O)C1O,2.1
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)O)O,2.1
CC1OC(CC(O)C1O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(O)CC32O)C2=CC(=O)OC2)C1,1.77
C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H]([C@@H](O)C[C@]4(O)[C@@H]3CC[C@@H]2C1)C1COC(=O)C=1,1.77
C1C2CCC3C4(O)CCC(C5=CC(=O)OC5)C4(C)C(O)CC3C2(C)CCC1OC6CC(O)C(O)C(C)O6,1.09
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O,1.09
CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C4(O)CCC33COC(=O)C=C3)C2)C(O)C(O)C1O,2.1
CC1OC(CC(O)C1O)OC1CCC2(CO)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1,0.15
CC1OC(CC(O)C1O)OC1CCC2(CO)C3CCC4(C)C(O)(CCC44COC(=O)C=C4)C3CCC2(O)C1,0.15
CC(C)CC(NC(=O)CNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(NC(C)=O)C(C)C)C(C)C)C(N)=O,-0.97
CC(C)CC(NC(C)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(N)=O,0.24
CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C,12.18
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(O)=O,-0.51
CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O,8.6
CCC(C)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(C)=O)C(C)CC)C(C)C)C(C)C)C(C)C)C(N)=O,-0.89
Nc1[n][n]co1,-1.44
OCC#N,-0.66
COP(N)(=O)SC,-0.8
COC(N)=O,-0.66
CN(C)N=O,-0.57
CC(=O)NN,-1.58
OP(O)(=O)CCCl,-0.22
CC(N)=S,-0.26
[O-][N+](=O)CCO,-0.42
[NH3+]CC([O-])=O,-3.0
CC[N+]([O-])=O,0.18
CN(O)C(N)=O,-0.46
CNC=O,-0.97
CCN=O,-0.13
C/C=N/O,-0.13
CC=NO,-0.13
[NH2:1][CH:1]1[N:1]=[N:1][C:1]([NH2:1])=[N:1]1,-1.61
CNC(N)=O,-1.4
CNC(N)=S,-0.69
[O-][N+](=O)C=C,0.01
CNNC(N)=O,-2.2
NCCN,-2.04
CN(C)N,-0.4
CCOP(O)=O,-2.7
NCCS,0.1
NCCO,-1.31
CN(C)O,-1.15
CNC(=O)NN,-2.2
CSC(N)=N,-0.04
CNC,-0.38
CCN,-0.13
CSSC,1.77
CS(C)=O,-1.35
CO[P+](=O)OC,-0.6
COC,0.1
NC1=NC(N)=NN1,-1.61
NC1=NN=C(N)N1,-1.61
CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@@H]1[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@@]2(CO2)C[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@H]1C,1.69
NC(=O)CCl,-0.53
NCC#N,-1.37
NC(=O)CI,-0.19
ICCI,2.71
NC(=O)CF,-1.05
NCC(F)(F)F,0.24
CC(F)F,0.75
OCC(Cl)Cl,0.37
CCI,2.0
CC(Cl)Cl,1.79
NC(=O)CBr,-0.52
C=C,1.13
N[Pt]1(N)OCC(=O)O1,-1.7
CC(=O)O[Pt]1(N)(N)(OC(C)=O)OCC(=O)O1,-1.93
CN=C=S,0.94
[O-][N+](=O)OCCO[N+]([O-])=O,1.16
NC(=N)NC#N,-1.15
[NH2:1][CH:1]1[N:1]=[CH:1][N:1]=[N:1]1,-0.86
[NH2:1][C:1]1=[N:1][N:1]=[CH:1][NH:1]1,-0.86
Nc1[n]o[n]c1N,-0.49
NC(=O)\N=N\C(N)=O,-1.7
NC(=O)N=NC(N)=O,-1.7
Nc1[n][n]c([s]1)S(N)(=O)=O,-0.9
C1CO1,-0.3
CC([O-])=O,-0.17
COC=O,0.03
OC(=O)CS,0.09
OCC(O)=O,-1.11
CCBr,1.61
OCCBr,0.23
OCCCl,0.03
C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)O)OC)C)C)C)O)C)C)O)N(C)C,1.69
N[Pt]1(N)(OC(=O)CCC(=O)NC2CCCCC2)(OC(=O)CCC(=O)NC2CCCCC2)OC(=O)C2(CCC2)C(=O)O1,1.33
CC1=CC(C)=NC(OC(C(O)=O)C2(NCC(=O)N(CC3=C(F)C=C(F)C=C3F)C3=CC=CC=C23)C2=CC(=CC=C2)C2=CC=CC=C2)=N1,1.8
[CH3:6][C@H:5]1[CH2:4][O:3][C:2](=[O:1])[O:7]1,-0.41
[CH2:1]=[CH:2][S:3](=[O:4])(=[O:5])[CH:6]=[CH2:7],-1.03
OC(=O)C1CC1,0.63
COC(=O)C=C,0.8
CC(=O)C(C)=O,-1.34
CC(=C)C(O)=O,0.93
CC=CC(O)=O,0.72
[CH3:6]\[CH:5]=[CH:4]/[C:2]([OH:3])=[O:1],0.72
C\C=C\C(O)=O,0.72
CC(O)C#C,0.1
C1C=CCO1,0.46
CC#CCO,0.4
C\C=C\C=O,0.52
[NH2:1][CH:1]1[NH:1][CH:1]=[N:1][C:1]2=[C:1]1[N:1]=[N:1][NH:1]2,-0.96
CSC1=NN=CC(=O)N1N,0.38
C[n]1c[n]c(c1S(N)(=O)=O)[N+]([O-])=O,-0.74
CC(=O)NC1=NN=C(S1)S(N)(=O)=O,-0.26
NC(=O)CNC(=O)C=N#N,-1.26
CC1COC(=O)O1,-0.41
O=C1CCC(=O)O[Pt]2(NCCN2)O1,-1.46
OC\C=C/CO,-0.81
CCNC(=O)O[Pt](N)(N)(Cl)(Cl)OC(=O)CCC(O)=O,-1.72
[CH3:1][O:2][P:3](=[O:4])([O:5][CH3:6])[O:7][C@H:8]([Br:9])[C:10]([Cl:11])([Cl:12])[Br:13],1.38
COP(=O)(OC(Br)C(Cl)(Cl)Br)OC,1.38
C=CCCBr,2.53
C=CSC=C,0.85
C1C(=S)OCC1,0.6
O=C1CCCS1,0.6
[CH2:1]=[CH:2][S:3](=[O:4])[CH:5]=[CH2:6],-1.37
O[C@H](CC(O)=O)C(O)=O,-1.26
[OH:6][C@@H:5]([CH2:4][C:2]([OH:3])=[O:1])[C:7]([OH:9])=[O:8],-1.26
OC(=O)C(O)CC(O)=O,-1.26
O[C@@H]1CC(=O)O[Pt]2(NCCN2)OC1=O,-1.76
O[C@H]1CC(=O)O[Pt]2(NCCN2)OC1=O,-1.87
OC1CC(=O)O[Pt]2(NCCN2)OC1=O,-1.38
OC(=O)[C@@H](S)[C@@H](S)C(O)=O,-0.3
OC(=O)CCC(O)=O,-0.59
COC(=O)C(=O)OC,-0.17
NC(=O)CNC(=O)C=[N+]=N,-1.26
C[n]1c[n]c(c1N)[N+]([O-])=O,-1.0
CCn1nc(N(=O)=O)nc1,-0.19
NC1=NON=C1NC(=O)C,-0.23
CC1=CNN=C1,0.9
CC1=CN=CN1,0.23
Cc1c[nH]c[n]1,0.23
CCOC(=O)C(F)F,0.87
N#CCCCCl,0.56
O=NN1CC(Cl)C(Cl)C1,0.83
C=CC=C,1.99
CCC#C,1.44
CC#CC,1.46
N(C(=CS1)C)=C1,0.97
CC1=CSN=C1,0.97
[O:1]=[C:2]1[CH2:7][CH2:6][C:4](=[O:5])[NH:3]1,-0.7
COC(=O)CC#N,-0.47
[CH3:1][C:2]1=[CH:3][C:4]([OH:5])=[N:6][O:7]1,0.46
CC1=CC(=O)NO1,0.46
Cc1cc[n]o1,0.45
CC1=NN=C(CN=O)S1,0.78
C[n]1c[n]cc1,-0.06
CN1C=C[NH+]=C1,-0.06
C[n]1ccc[n]1,0.23
Cc1[n][n]c(C)[s]1,0.03
NC(=O)C1=C(N)NC=N1,-1.1
Nc1[n]c[nH]c1C(N)=O,-1.1
Nc1c[n]cc(N)[n]1,-0.45
CC1=NC(\C=N\O)[S]=N1,1.29
[CH3:1][N:2]1[CH:7]=[CH:6][N:5]=[C:3]1[SH:4],-0.34
CN1C=CNC1=S,-0.34
Cc1[n][s][n]c1C,1.28
Cc1[n]o[n]c1C,0.71
O=NN1CCCC1=O,-0.19
NCc1cc(O)[n]o1,-2.39
NCC1=CC(=O)NO1,-2.39
Cc1c(C)[n]o[n+]1[O-],0.23
CC1C(=O)NC(=O)N1,-0.91
O=NN1CC=CC1,0.26
COc1c[nH][n]c1,0.37
O=C(O)C(Br)CC,1.42
CC[C@H](Br)C(O)=O,1.42
CCOC(=O)CBr,1.12
[Cl:1][CH2:2][CH2:3][S:4](=[O:5])[CH2:6][CH2:7][Cl:8],-0.85
O=N(=O)OCCCCON(=O)=O,2.17
CC(CCON(=O)=O)ON(=O)=O,2.15
CCC(CON(=O)=O)ON(=O)=O,2.36
N[C@@H](CC(N)=O)C(O)=O,-3.82
O=NN1CCOCC1,-0.44
CN(C)\C=C\N(=O)=O,-0.8
CN(C)C=CN(=O)=O,-0.8
CC(=O)NC(=O)NC,-0.7
CC(=O)NC(=O)CN,-1.83
CC(=O)NCC(N)=O,-1.83
O=NN1CCCC1,-0.19
CC1NCCN=1,0.52
CN(C)CC(F)(F)F,1.06
CCNCC(F)(F)F,0.74
[CH3:1][O:2][P:3](=[O:4])([O:5][CH3:6])[C@@H:7]([OH:8])[C:9]([Cl:10])([Cl:11])[Cl:12],0.45
COP(=O)(OC)[C@H](O)C(Cl)(Cl)Cl,0.51
COP(=O)(OC)C(O)C(Cl)(Cl)Cl,0.51
[O-][N+](=O)OCCOCCO[N+]([O-])=O,0.98
O=NN1CCSCC1,0.4
SC1NCCCN=1,-0.68
CCOC=C,1.04
OCC=CCO,-0.81
CCC(=O)OC,0.84
CC(C)C(O)=O,0.94
C1COCCO1,-0.27
CCCOC=O,0.83
[Na+].CCCC([O-])=O,-3.2
CC(C)C=O,0.77
CCC(C)=O,0.29
S=C1NCCCN1,-0.68
C1CCCO1,0.46
CCC1CO1,0.68
[O-][N+](=O)N1CN(CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O,0.16
O=NN1CCN(CC1)N=O,-0.85
NC1=NON=C1NCC,0.51
CNC(=NC(#N))NC,-0.4
CNC(=NC)NC#N,-0.4
[Cl:1][CH2:2][CH2:3][S:4][CH2:5][CH2:6][Cl:7],1.37
[Cl:1][CH2:2][CH2:3][S:4](=[O:5])(=[O:6])[CH2:7][CH2:8][Cl:9],-0.51
O=C(OCCBr)C,1.11
ClCCOCCCl,1.29
N1CCC1C(=O)O,-2.84
NC1(CC1)C(O)=O,-2.78
CN1CC(=O)NC1=N,-1.76
CCc1[n][n]c(N)o1,-0.3
CC(C)C#N,0.46
CCCC#N,0.53
OCCCC(F)(F)F,0.9
CC(O)CC(F)(F)F,0.71
CC(C)(O)C(F)(F)F,1.04
[Cl:1][CH2:2][CH2:3][S:4][CH:5]=[CH2:6],1.11
[Cl:1][CH2:2][CH2:3][S@@:4](=[O:5])[CH:6]=[CH2:7],-1.11
[Cl:1][CH2:2][CH2:3][S:4](=[O:5])(=[O:6])[CH:7]=[CH2:8],-0.77
CCOC(=O)CCl,0.94
CC1(CCl)CO1,0.81
CC(C)(O)C(Cl)(Cl)Cl,2.03
COP(=O)(OC)O\C(Cl)=C/Cl,1.4
O=P(OC)(OC)C=C(Cl)(Cl),1.4
CSCC(=O)C=NO,1.21
CSCC(=O)\C=N\O,1.21
CSCC(=O)CN=O,1.21
CS(=O)(=O)CC(=O)CN=O,-0.69
CCNC(=O)CBr,0.34
BrCCCCBr,2.73
[CH3:6][C@@H:4]([Br:5])[CH2:3][CH2:2][Br:1],3.09
C\C=C/C,2.31
C\C=C\C,2.31
C(=CC)C,2.3233333333333333
S=C1CCCN1,-0.05
CS(=O)(=O)CC(=O)\C=N\O,-0.69
CS(=O)CC(=O)C=NO,-0.72
CS(=O)(=O)CC(=O)C=NO,-0.69
[NH2:5][C@H:4]([CH2:6][C:7]([OH:9])=[O:8])[C:2]([OH:3])=[O:1],-3.89
[NH3+][C@H](CC(O)=O)C([O-])=O,-3.7
N[C@@H](CC(O)=O)C(O)=O,-3.89
NC(CC(O)=O)C(O)=O,-3.89
CS(=O)CC(=O)CN=O,-0.72
CS(=O)CC(=O)\C=N\O,-0.72
CC1=NN=C(S1)\C=N\O,0.78
s1c(C)nnc1C=NO,0.78
CC1=NSC(=N1)/C=N/O,1.29
FCOC(C(F)(F)F)C(F)(F)F,2.4
C1(Br)=NC(N(=O)=O)=C(C)N1,0.86
o1cccc1N(=O)=O,0.66
[O-][N+](=O)c1ccc[s]1,1.55
[O-][N+](=O)c1c[s]cc1,1.55
O=C1C=CC(=O)N1,-0.29
O=C1NC=NC2=C1NN=N2,-1.97
O=C1NC=Nc2[n][nH][n]c21,-1.97
O=C1NC=NC2=NN=NC12,-1.97
OC1=NC(=O)NC=C1N(=O)=O,-1.38
SC1=NC(=O)C(=CN1)N(=O)=O,-0.26
[O-][N+](=O)c1c[n]c[n]c1,-0.05
N#Cc1c[nH][n]c1,0.24
O=C1NC=C(I)C(=O)N1,0.04
[OH:3][C:2]1=[N:4][C:5]([OH:6])=[C:7]([F:8])[CH:9]=[N:1]1,-0.63
Fc1[n]ccc[n]1,0.02
n1c(F)cncc1,0.29
Fc1cncnc1,-0.03
CC1=C(NC(Br)=N1)[N+]([O-])=O,0.86
Cc1[nH]c(Br)c([n]1)[N+]([O-])=O,1.14
CC1=NC(Br)=C(N1)[N+]([O-])=O,1.14
CC1=NC(Cl)=C(N1)N(=O)=O,1.06
C[n]1c[n]c(I)c1[N+]([O-])=O,1.29
NC1=C(F)C=NC(=O)N1,-1.1
O=NN(CC(F)(F)F)CC(F)(F)F,2.15
C[n]1c(Cl)[n]cc1[N+]([O-])=O,0.62
C[n]1c[n]c(c1Cl)[N+]([O-])=O,1.06
C[n]1c[n]c(Cl)c1[N+]([O-])=O,0.69
C[n]1cc([n]c1Cl)[N+]([O-])=O,0.19
CC1=NC(=C(Cl)N1)N(=O)=O,1.06
C[n]1cc([n]c1Br)[N+]([O-])=O,0.33
Nc1c[n]c(Cl)c[n]1,0.67
Nc1c[n]cc(Cl)[n]1,0.95
Nc1ccc(Cl)[n][n]1,0.35
Nc1nc(N)nc(n1)C(Cl)(Cl)Cl,1.24
ClCC#CCCl,2.01
C[n]1c[n]c(c1Br)[N+]([O-])=O,0.36
C[n]1c[n]c(Br)c1[N+]([O-])=O,0.77
OCC(F)(F)C(F)(F)C(F)(F)F,1.94
Clc1ccc[s]1,2.54
c1ccc[n][n]1,-0.72
Clc1c[s]cc1,2.55
Clc1c[n]cc(Cl)[n]1,1.53
Clc1ccc(Cl)[n][n]1,0.7
Brc1cc[s]c1Br,3.53
C[Si](C)(C)C,3.24
O=P(SC)(OC)NCC,0.07
O=P(OCC)(SCC)N,0.15
NCCCCN,-0.7
CNCCNC,-0.62
CCOP(S)(=S)OCC,-0.77
OCCNCCO,-1.43
CCN(O)CC,-0.17
CC(C)NNC(N)=O,-1.3
CC(C)NC(=O)NN,-1.3
CCCNNC(N)=O,-1.1
CCCNC(=O)NN,-1.1
Clc1c[n]c(Cl)c[n]1,1.58
n1c(Cl)cncc1F,1.16
Fc1c[n]cc(F)[n]1,0.74
Brc1ccc[s]1,2.75
OC1=NC(O)=C(Cl)C=N1,-0.35
O=C1NC=C(Cl)C(=O)N1,-0.35
Clc1[n]ccc[n]1,0.36
Clc1c[n]cc[n]1,0.7
Clc1ccc[n][n]1,0.1
n1cncc(Cl)c1,0.47
Clc1cc[n]c[n]1,0.47
Brc1c[s]cc1,2.62
N#CC=CC#N,-0.25
Brc1cocc1,2.18
O=C1NC=C(Br)C(=O)N1,-0.21
Brc1[n]ccc[n]1,0.5
Brc1c[n]cc[n]1,0.93
[N-]=[N+]=C1C=NC(=O)NC1=O,1.2
O=C1NC(=O)C(=O)C(=O)N1,-1.84
N#C/C=C/C#N,-0.25
C[n]1c[n]c(c1I)[N+]([O-])=O,1.0
c1[n]ccc[n]1,-0.4
CC1=NSC(C=NO)=N1,1.29
ClC(=C)C=C,2.03
Cc1[n]o[n]c1C(N)=O,0.31
NC1=NC=CC(O)=N1,-0.99
NC1NC(=O)C=CN=1,-0.99
C1=C(NC(=O)N=C1)N,-1.73
NC1C=CNC(=O)N=1,-1.73
n1c(N)nccc1,-0.22
Nc1c[n]cc[n]1,-0.07
C1=CC(=NN=C1)N,-0.22
Nc1c[n][n]cc1,-0.53
Nc1cc[n]c[n]1,-0.25
Cc1[n][n]cc[n]1,-1.31
N#CC1CC1,0.68
CC(=C)C#N,0.68
c1ccc[nH]1,0.75
C=CCC#N,0.4
CC(=O)OCC(F)(F)F,1.18
CCOC(=O)C(F)(F)F,1.18
CC1=NNC=C1[N+]([O-])=O,1.02
Cc1[nH][n]cc1[N+]([O-])=O,1.02
CC1=C(CN=N1)N(=O)=O,1.02
C[n]1c[n]c(c1)[N+]([O-])=O,-0.44
Cc1[n]o[n+]([O-])c1C(N)=O,0.36
Cc1c([n]o[n+]1[O-])C(N)=O,0.03
COC1=C(N=CN1)N(=O)=O,0.13
COc1[n]c[nH]c1[N+]([O-])=O,0.13
NS(=O)(=O)c1ccncn1,-0.2
C[n]1c[n]cc1[N+]([O-])=O,0.13
C[n]1cc[n]c1[N+]([O-])=O,-0.17
CC1=NOC(CN=O)=N1,0.47
N1C(C)=C(N(=O)=O)N=C1,0.23
CC1=NOC(=N1)/C=N\O,0.47
CC1=NOC(\C=N\O)=N1,0.47
C1(C)=NOC(C=NO)=N1,0.47
N1C(C)=NC=C1N(=O)=O,0.15
CC1=NC(=CN1)[N+]([O-])=O,0.15
CC1=NC(C=N1)N(=O)=O,0.15
CC1=C(NC=N1)[N+]([O-])=O,0.23
CCOC(=O)C(Cl)(Cl)Cl,2.39
CC1=CSSC1=S,2.18
N#CCCC#N,-0.99
CC1=CC(=S)SS1,1.89
S=C1NC=CC=N1,-1.11
O=CNc1[n]cc[s]1,0.54
OC1=NC(S)=NC=C1,-0.28
O=C1C=CN=C(S)N1,-0.28
O=C1NC(=S)NC=C1,-0.28
C1=C(ON=[N+]1CC(=O)O)[O-],-1.66
N1=C(CC(=O)O)C(=O)ON1,-1.66
CC1=NON(=O)=C1C=O,1.29
Cc1c(C=O)[n]o[n+]1[O-],1.02
O=C1NC=CC(=O)N1,-1.07
OC1=NNC(=O)C=C1,-0.9
O=C1NC=CC=N1,-1.62
OC1=CN=CC=N1,-1.49
O=C1C=NC=CN1,-1.49
[OH:5][C:4]1=[CH:6][CH:7]=[N:1][CH:2]=[N:3]1,-1.38
O=C1NC=NC=C1,-1.38
O=C1C=CNC=N1,-1.38
SC1=NC=CC(=S)N1,-0.86
N#CCN(CC#N)N=O,0.04
Cc1[nH]c(c([n]1)[N+]([O-])=O)[N+]([O-])=O,0.77
NC1NC(=O)c2[nH][n][n]c2N=1,-0.71
CC1=CSSC1=O,1.33
C1=C(C)SSC1=O,1.26
[O-]C(=O)\C=C/C([O-])=O,0.17
OC(=O)\C=C\C([O-])=O,0.5
O=C1C=CCO1,-0.6
c1ccco1,1.34
NC1=NC2=C(NN=N2)C(O)=N1,-0.71
NC1=NC2=C(N=NN2)C(=O)N1,-0.71
C[n]1cc([n]c1[N+]([O-])=O)[N+]([O-])=O,-0.17
C12=NNN=C1N=C(NC2=O)N,-0.71
NC1=NC(=O)C2=C(N1)N=NN2,-0.71
NC1=C2N=NNC2=NC=N1,-0.96
Nc1[n]c[n]c2[n][n][nH]c21,-0.96
N=C1N=CNC2=C1N=NN2,-0.96
C1=NC2=NNN=C2C(=N1)N,-0.96
C[n]1c[n]c(c1[N+]([O-])=O)[N+]([O-])=O,0.41
OC\C=C\CO,-0.81
O=S1(=O)CCCC1,-0.77
O[C@@H](C[C@H](CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1NC(=O)OCC1=NC=CC=C1)[C@H](CC1=CC=CC=C1)NC(=O)C1=CSC=N1,1.5475625
CCC(C)NC(=O)NN,-0.84
CCCCNC(=O)NN,-0.6
CN(C)C(=N)N(C)C,0.41
CC(C)(C)CN,1.19
CCNC(C)C,0.93
CC(C)C(C)N,1.1
CCCCNC,1.33
C[N+](C)(C)CCCl,-3.8
[Cl-].C[N+](C)(C)CCCl,-3.8
OCC(CO)(CO)CO,-1.69
CC(CO)(CO)CO,-0.95
COCC(OC)C,-0.09
CC(C)(CO)CO,0.12
CC(C)OCCO,0.05
CCOCOCC,0.84
CCC(C)(C)O,0.89
CCCCNNC(N)=O,-0.6
CCN(CC)C(=O)NN,-0.62
CC[C@@H](O)C(O)=O,-0.36
NNC(=O)NCC(C)C,-0.84
[O-][N+](=O)C1=C(Cl)N=C(Cl)C=C1,1.96
CP(=O)(N(C)C)N(C)C,-0.67
NCCCNCCSP(O)(O)=O,-1.9
CCC[SiH](C)C,3.22
O=P(OC)(SC)NCCC,0.65
CNCCN(C)C,-0.2
[I-].CC[N+](C)(C)C,-3.14
CCC[Si](C)C,3.22
CCOP(C)(=O)SCC,0.71
CP(=S)(OCC)OCC,2.08
CCOP(=O)CSCC,0.71
CCC(N)(CO)CO,-0.34
CC(O)CN(C)C,0.2
CC(CO)N(C)C,0.16
CN(C)C(C)(C)O,0.2
CCN(C)CCO,0.08
CC(C)(C)NC(=O)NN,-0.81
[CH3:4][CH:3]([CH3:5])[C@H:2]([CH3:6])[OH:1],1.28
[CH3:5][CH2:4][C@H:3]([CH3:6])[CH2:2][OH:1],1.29
CCCCOC,1.66
[CH3:5][CH2:4][CH2:3][C@H:2]([CH3:6])[OH:1],1.19
CC(C)(C)C,3.11
CCC(C)C,3.209
CC(=O)CP(=O)(OC)OC,-0.86
CC(=O)NCCCS(O)(=O)=O,-1.1
O=C(O)C(N)CCS(=O)(=O)C,-3.1
CC(C)CCO[N+]([O-])=O,2.84
CCOCC(N)C(O)=O,-2.51
[H:5][C@@:4]([NH2:6])([CH2:7][CH2:8][S:9][CH3:10])[C:2]([OH:3])=[O:1],-1.87
CSCC[C@@H]([NH3+])C([O-])=O,-1.87
CSCC[C@H](N)C(O)=O,-1.87
[CH3:1][C:2]([CH3:3])([SH:4])[C@H:5]([NH2:6])[C:7]([OH:8])=[O:9],-1.78
[H][C@](N)(C(O)=O)C(C)(C)S,-1.78
CC(C)(S)C(N)C(O)=O,-1.78
NCCCCC(O)=O,-2.63
NC(=O)OC(C)(C)C,0.48
CC(C)(C)NC(O)=O,0.48
CCOC(=O)N(C)C,0.89
NN1CCCCC1,-0.28
CCCCC(=O)NN,-0.11
CCCCNC(N)=O,0.41
CC(C)(C)NC(=O)NO,0.5
CNC(=O)CSP(=O)(OC)OC,-0.74
CNC(=O)CSP(=S)(OC)OC,0.78
CN(C)C(=S)N(C)C,0.49
CCNC(=S)NCC,0.57
NCCC[C@@H]([NH3+])C([O-])=O,-4.41
O=C(O)C(N)CCCN,-4.22
CCCCNC(=O)NO,0.32
CCC(C)C(=O)NN,-0.33
CN(C)C(=O)N(C)C,0.19
[CH3:1][N:2]([N:3]=[O:4])[C:5]([CH3:6])([CH3:7])[CH3:8],0.81
CC(C)(C)C(=O)NN,-0.35
CCN(N=O)C(C)C,0.9
CCC(=O)NN(C)C,-0.35
CC(C)CC(=O)NN,-0.31
CCCCN(N=O)C,1.08
Clc1ccc(Cl)[n]c1Cl,2.77
Clc1c[n]c(Cl)c(Cl)c1,3.11
Clc1cc(Cl)[n]c(Cl)c1,2.68
O=CC1=CC(=O)NC(=O)N1,-1.03
O=C1NC=NC2=C1N=CN2,-1.11
OC1=C2N=CNC2=NC=N1,-1.11
OC1=NC=NC2=C1NC=N2,-1.11
[OH:1][C:1]1=[N:1][CH:1]=[NH+:1][C:1]2=[C:1]1[CH:1]=[N:1][NH:1]2,-0.55
O=C1NC=NC2=C1C=NN2,-0.56
c1[n]c[n]c2[nH]c[n]c21,-0.37
N1C=NC2=C1C=NC=N2,-0.37
c1cc2nnnn2cc1,-0.09
[OH:11]\[N:10]=[CH:9]/[C:8]1=[CH:7][CH:6]=[C:2]([O:1]1)[N:3](=[O:4])=[O:5],0.3
[O-][N+](=O)c1ccc(C=NO)o1,0.3
[O-][N+](=O)C1=CC=C(CN=O)O1,0.3
Oc1[n]c(cc(O)[n]1)C(O)=O,-0.83
OC(=O)C1=CC(=O)NC(=O)N1,-0.83
CN1C(=O)NC(=O)C(=O)C1=O,-1.01
O=S1CC2=NOS3=C2C(=NO3)C1,-0.3
O=N(=O)c(ccn(=O)c1)c1,-0.55
OC1=NC(O)=C(C=O)C=N1,-1.03
O=C1NC2=C(NC=N2)C(=O)N1,-0.73
OC1=NC2=C(N=CN2)C(O)=N1,-0.73
O=C1NC2=C(N=CN2)C(=O)N1,-0.73
OC1=COC=CC1=O,-0.92
s1ccc(Br)c1S(=O)C,1.71
N1C(=O)N(O)C(=O)C(Br)=C1C,-1.12
NC1=NC=C(Br)C=C1,1.39
O=Cc1ccc[s]1,1.02
O=Cc1c[s]cc1,1.01
OC(=O)c1ccco1,0.64
OC(=O)c1ccoc1,1.03
OC(=O)c1ccc[s]1,1.57
OC1=NC(O)=C2NC(=O)NC2=N1,-2.17
OC(=O)c1cc[s]c1,1.5
O=C1OC=CC=C1,-0.35
O=Cc1ccco1,0.41
O=Cc1cocc1,0.51
S=C1NC=Nc2[nH]c[n]c21,0.01
[SH:1][C:1]1=[N:1][CH:1]=[N:1][C:1]2=[C:1]1[N:1]=[CH:1][NH:1]2,0.01
S=C1N=CNC2=C1NC=N2,0.01
O=CC1=CNC(=O)NC1=O,-1.03
C1SCC2=NOS3=C2C1=NO3,1.2
Oc1[n]c(Cl)c(Cl)cc1Cl,3.21
O=N(=O)c1ccccn1,0.48
N#Cc1c[n][n]cc1,-0.63
N#Cc1cc[n]c[n]1,-0.08
NNC1=C(F)C(F)=NC(F)=C1F,0.86
O=C1NC=C(C(=O)N1)C(F)(F)F,0.04
Fc1cccc(F)[n]1,1.17
OC(=O)C(Cl)=C(C=O)C(Cl)Cl,1.13
OC(=O)C(\Cl)=C(/C=O)C(Cl)Cl,1.13
OC(=O)C(\Cl)=C(\C=O)C(Cl)Cl,1.13
OC1OC(=O)C(Cl)=C1C(Cl)Cl,1.13
Clc1ccc[n]c1Cl,2.11
Clc1cccc(Cl)[n]1,2.15
Clc1c[n]cc(Cl)c1,2.56
Clc1c[n]c(Cl)cc1,2.4
N#Cc1c[n]c(Cl)c[n]1,0.92
N#Cc1c[n]cc(Cl)[n]1,0.79
Nc1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl,2.47
C1=C(C(=O)NC(=C1Cl)Cl)Cl,3.21
N#Cc1c[n]cc[n]1,-0.01
N#CC1=CNC(=O)NC1=O,-0.93
c1nccnc1N(=O)=NC(#N),0.1
NC(=O)c1ccc(Cl)[n][n]1,0.0
[O-][N+](=O)c1c[n]ccc1,0.6
N#Cc1ccc[nH]1,1.13
Ic1c[n]ccc1,1.8
Fc1cccc[n]1,0.84
Fc1c[n]ccc1,0.77
[O-][n+]1ccc(Cl)cc1,-0.44
NC(=O)c1c[n]cc(Cl)[n]1,0.28
Clc1c[n]ccc1,1.33
n1cccnc1N(=O)=NC(#N),-0.13
Clc1cc[n]cc1,1.28
Brc1cccc[n]1,1.42
Brc1c[n]ccc1,1.6
Brc1cc[n]cc1,1.54
N#Cc1ccc[s]1,1.27
[O-][N+](=O)c1ccc(C=O)o1,1.01
N#Cc1ccco1,0.96
NC(=O)OCC(C)C,0.65
CCC(CC)[N+]([O-])=O,2.01
CCCOC(=O)NC,0.95
NCCCC(O)=O,-3.17
CC(C)CC(NC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CO)NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(CC1=CN=CN1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(N)=O,-3.6
C1C2C3=CC=CC=C3C3=C4C5CC6=CC=CC=C6C6=CC(=CC(=C6)C6=CC=CC=C6CC6C7=CC=CC=C7C(=C23)C6=C4C2=CC=CC=C52)C2=CC=CC=C12,2.33
[H]C(C)(CC)CCCC(O)=N[C@@]([H])(CCN)C(O)=N[C@]([H])(C(O)=N[C@@]([H])(CCN)C(O)=N[C@@]1([H])CCN=C(O)C([H])(N=C(O)[C@@]([H])(CCN)N=C(O)[C@]([H])(CCN)N=C(O)[C@@]([H])(CC(C)C)N=C(O)C([H])(CC(C)C)N=C(O)[C@]([H])(CCN)N=C1O)[C@@]([H])(C)O)[C@@]([H])(C)O,-2.4
CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CCN,0.0
[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC,4.3
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]([C@H](C[C@@]21O)OC(C)=O)C1COC(=O)C=1)O[C@H]1C[C@H](OC(C)=O)[C@H](O[C@H]2C[C@H](OC(C)=O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C)O3)C(C)O2)[C@@H](C)O1,3.46
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC(=O)C)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)OC(=O)C)OC(=O)C)OC(=O)C,3.46
CC1OC(CC(OC(C)=O)C1OC1CC(OC(C)=O)C(OC2CC(OC(C)=O)C(OC(C)=O)C(C)O2)C(C)O1)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(CC32O)OC(C)=O)C2=CC(=O)OC2)C1,3.46
CCC(C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC(=CC=C1)C1=CC=CC=C1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC,1.9169226
CCC(C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=C(C=C1)C1=CC=CC=C1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC,2.6390574
CCC(C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CC1=CC2=C(C=CC=C2)C=C1)C(=O)OC,1.6292405
OC(=O)C(F)(F)C(F)(F)C(F)(F)F,-0.52
CC\N=C(/S)SC,1.57
CCNC(=S)SC,1.57
CCCCO[N+]([O-])=O,2.15
[CH3:8][C@@H:6]([OH:7])[C@@H:4]([NH2:5])[C:2]([OH:3])=[O:1],-2.94
C[C@H](O)[C@@H]([NH3+])C([O-])=O,-3.5
CC(=O)O[C@@]12CO[C@@H]1C[C@H](OC(=O)CN1CCN(CC1)C1=CC=CC=N1)[C@]1(C)[C@@H]2[C@H](OC(=O)C2=CC=CC=C2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C3=CC=CC=C3)C3=CC=CC=C3)C(C)=C([C@@H](O)C1=O)C2(C)C,0.155
CCCCCOC1=CC=C(C=C1)C1=CC(=NO1)C1=CC=C(C=C1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC(OS(O)(=O)=O)=C(O)C=C1)[C@H](O)CC(N)=O,-1.5
[H][C@](NC(=O)[C@H](CC1=CC=C(OS(O)(=O)=O)C=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O,-0.9
[OH:12][CH2:11][CH2:10][N:7]([N:8]=[O:9])[C:5](=[O:6])[NH:4][CH2:3][CH2:1][Cl:2],0.3
CNC(=O)CNC(C)=O,-1.56
CC(=O)NC(=O)NCC,-0.01
CC(N)C(=O)NC(C)=O,-1.52
C[C@@H](C(=O)N)NC(=O)C,-1.52
CC(NC(C)=O)C(N)=O,-1.52
NC(=O)NC(=O)C(C)C,0.04
OCCNC(=O)N(CCCl)N=O,0.3
OCC(CBr)(CBr)CO,1.06
[H][C@]1(NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@H](C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C1=O)NC(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C(OCCCCC)C=C1)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@@H](C)O,2.9
CC=C(C)C,2.67
CCCC=C,2.795
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,4.4
ClC1(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl,5.04
Clc1c(Cl)c(Cl)[n]c(Cl)c1Cl,3.53
COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O,10.0
CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O,-2.0
CC(O)C(N)C(O)=O,-2.94
CN(C)CC(O)=O,-2.91
O=NN1C(C)COCC1,-0.03
CC(C)(N)C(O)=O,-2.53
[CH3:2][C:1]([CH3:3])([CH3:4])[I:5],3.1
CCC(C)I,3.05
CCCCI,3.08
CCCCF,2.58
OCCCCCl,0.85
CCOCCCl,0.98
CC(C)(C)Cl,1.82
[CH3:4][CH2:3][C@H:1]([CH3:5])[Cl:2],2.33
CCC(C)Cl,2.33
CCCCBr,2.75
C1CSCCS1,0.77
C1CCSC1,1.61
O=S1CCCC1,-0.96
[CH2:1]1[CH2:2][S:3][CH2:4][CH2:5][O:6]1,0.6
[OH:1][CH2:2][CH2:3][S:4][CH:5]=[CH2:6],0.53
CC(C)(O)C(O)=O,-0.36
C1CCCN1,0.46
NNC(=O)NCC=C,-1.55
NC(=O)NNCC=C,-1.55
CCC(N)C(=O)O,-2.54
CC(C)(CO)N=O,-0.52
CC(C)C[N+]([O-])=O,1.4
CCOC(=O)NC,0.34
[CH3:1][CH2:2][C@@H:3]([CH3:7])[N:4](=[O:5])=[O:6],1.2
CCC(C)[N+]([O-])=O,1.2
CCCOC(N)=O,0.36
CCCC[N+]([O-])=O,1.47
CC(C)(C)N=O,0.91
O=NN1CCNCC1,0.18
CC\C(C)=N\O,0.63
CCC(C)=NO,0.63
CCC(C)N=O,0.63
CCCC(N)=O,-0.21
CN(CC(O)=O)C(N)=N,-0.2
CN(C)C(=O)N(C)N=O,0.36
CCCN(N=O)C(N)=O,0.3
CNCC(=O)NC(C)=O,-1.56
OC1CCN(CC1)N=O,-0.89
CCC(C)OC(N)=O,0.65
OCC1OC(O)C(O)C1O,-2.32
CCCCCF,2.33
CN(CCCl)CCCl,0.91
CCC(C)(C)Cl,2.52
OCC(CBr)(CO)CO,-0.7
CCCCCBr,3.37
O[C@H]1COC(O)C(O)[C@H]1O,-2.32
O[C@@H]1COC(O)[C@H](O)[C@@H]1O,-2.32
[OH:9][C@@H:8]1[CH2:10][O:1][C@@H:2]([OH:3])[C@H:4]([OH:5])[C@@H:6]1[OH:7],-3.02
O[C@H]1COC(O)[C@H](O)[C@H]1O,-3.02
O[C@@H]1CO[C@@H](O)[C@@H](O)[C@@H]1O,-3.02
O[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O,-3.02
O[C@H]1CO[C@@H](O)[C@@H](O)[C@@H]1O,-3.02
O[C@H]1CO[C@@H](O)[C@H](O)[C@@H]1O,-3.02
OC1COC(O)C(O)C1O,-3.02
OC[C@@H](O)[C@@H](O)[C@@H](O)C=O,-2.32
C(C(C(C(C=O)O)O)O)O,-3.02
OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H]1O,-2.32
CCCCCI,3.62
C1CCCCN1,0.84
C=CCNCC,0.81
CN1CCOCC1,-0.33
[CH3:7][CH:6]([CH3:8])[C@@H:4]([NH2:5])[C:2]([OH:3])=[O:1],-2.26
CC(C)[C@@H]([NH3+])C([O-])=O,-2.1
CC(C)[C@H](N)C(O)=O,-2.26
CCCCOC(N)=O,0.85
CCCCCN(=O)(=O),2.01
CCC[C@@H](C(=O)O)N,-2.11
CCCC(N)C(=O)O,-2.11
CCC(=O)N(C)C,-0.11
CN1CCCC1,0.92
CN(C)C(=O)N(CC)N=O,0.71
CC(C)CN(N=O)C(N)=O,1.04
CCCCN(N=O)C(N)=O,1.04
CN1CCN(CC1)N=O,0.2
[CH3:1][CH2:2][O:3][P@:4](=[O:5])([C:6]#[N:7])[N:8]([CH3:9])[CH3:10],0.38
CCOP(=O)(C#N)N(C)C,0.38
OC[C@H]1O[C@H](O)[C@@H](O)[C@@H]1O,-2.32
COC(=O)CCCO,-0.06
O=NN1CC(O)CCC1,-0.47
CCOC(=O)OCC,1.21
O=NN1CCCN(CC1)N=O,-0.51
C[C@H]1CN(CCN1N=O)N=O,-0.28
O=NN1CCN(N=O)CC1C,-0.28
CC(C)(C)[N+](=O)NC#N,1.4
OC(CN1C=CN=C1)(P(O)(O)=O)P(O)(O)=O,-4.2
O=N(=O)OCCCCCON(=O)=O,2.64
CC(CCCON(=O)=O)ON(=O)=O,2.88
CC(CC(C)ON(=O)=O)ON(=O)=O,2.75
CC(=O)N[C@@H](CO)C(=O)N,-1.87
OCC(C(=O)N)NC(=O)C,-1.87
CC(=NOC(=O)NC)SC,0.6
CNC(=O)O\N=C(\C)SC,0.6
[CH3:1][NH:2][C:3](=[O:4])[O:5]\[N:6]=[C:7](/[CH3:8])[S:9][CH3:10],0.6
CC(=O)N[C@H](CS)C(=O)N,-0.29
CC(=O)NC(CS)C(N)=O,-0.29
O[C@H]1CCCN(C1)N=O,-0.47
CCC(NC(=O)NN=O)NC(=O)NN=O,-0.3
NC(=O)N(CCCN(N=O)C(=O)N)N=O,-0.3
C1CCOCC1,0.95
CCCOC(C)=O,1.24
CCCC(O)C(=O)O,0.45
[OH:4][CH2:3][C@@H:2]1[CH2:1][CH2:7][CH2:6][O:5]1,0.28
CC(C)(C)C(O)=O,1.48
CC1(C)OCCO1,0.46
[CH3:5][CH:4]([CH3:6])[O:3][C:2]([CH3:7])=[O:1],1.22
CC(C)CC(O)=O,1.16
CCC(=O)OCC,1.21
CCCC(=O)OC,1.29
CCCC(C)=O,0.91
[CH3:6][CH2:5][C@H:4]([CH3:7])[C:2]([OH:3])=[O:1],1.18
CCC(C)C(O)=O,1.18
O(C1COCC)C1,0.36
C=CCOCCO,-0.1
CCCCC(O)=O,1.39
OC1CCCC1,0.78
CCC(C)C=O,1.24
CCN(C)C,0.7
CC(C)(C)N,0.4
CCNCC,0.58
CC1=N(=O)ON=C1N,-0.17
Cc1[n]o[n]c1N,0.09
Nc1c[nH][n]c1,-1.09
CC1=NC=NN1,-0.55
CC1=NN=CN1,-0.55
CC#CN,-0.43
CCC#N,0.16
C#CCN,-0.43
FCC1CO1,-0.16
CC(=O)CF,-0.39
OCCC(F)(F)F,0.39
[CH3:7][C@@H:5]([OH:6])[C:2]([F:1])([F:3])[F:4],0.71
C[C@H](O)C(F)(F)F,0.71
FC(F)(F)C(O)C,0.71
OC(=O)CCCl,0.41
ClC[C@@H]1CO1,0.45
[Cl:4][CH2:3][C@H:2]1[CH2:5][O:1]1,0.45
ClCC1CO1,0.45
Cc1[n][n]c(N)o1,-0.92
CC1=NON(=O)=C1N,-0.32
CCCNC,0.84
CC1=C(N(O[N-]1)[O])N,-0.32
[F:5][CH2:4][CH2:3][CH2:2][Br:1],1.44
ClCCCBr,2.18
BrCCCBr,2.37
CC=C,1.77
C1CC1,1.72
N(=C=S)CC,1.47
CS(=O)(=O)CC#N,-1.42
CC(=O)CN=O,0.34
CC(=O)\C=N\O,0.34
CC(=O)C=NO,0.34
N#CCCO,-0.94
[CH3:5][C@@H:3]([OH:4])[C:2]#[N:1],-0.94
CC(O)C#N,-0.94
C=CC(N)=O,-0.67
Nc1nc(N)nc(O)n1,-0.19
NC1=NC(N)=NC(=O)N1,-0.19
[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O,1.62
NCC=C.ClCC1CO1,0.559
[CH3:6][C:3]([F:4])([F:5])[CH2:2][Cl:1],1.73
CC(=C)Cl,2.0
ClCC=C,1.55
C[n]1c[n]c([n]1)[N+]([O-])=O,-0.68
O\N=C\C1C=NN=[S]1,0.86
Nc1[n]cc[s]1,0.38
O=C1NCC(=O)N1,-1.69
Nc1[n]cco1,-0.18
Nc1cc[n]o1,-0.47
N1C=CN=C1,-0.08
[CH2:1]1[N:1]=[CH:1][CH:1]=[N:1]1,-0.08
N#CCCCl,0.18
CC(C#N)Cl,0.18
[F:7][CH2:6][C:3]([F:4])([F:5])[CH2:1][Cl:2],1.3
ClC(Cl)(CCl)CCl,2.72
[Cl:1][CH2:2][C@@H:3]([Cl:7])[CH:4]([Cl:5])[Cl:6],2.6
CC(Cl)(Cl)C(O)=O,0.7799999999999999
COC(F)(F)C(Cl)Cl,2.21
ClC=CCCl,2.043333333333333
C\C(Cl)=C\Cl,1.76
C#CCO,-0.38
OC(=O)C=C,0.35
O=C1CCO1,-0.564
C=CCBr,1.79
[CH3:6][C@@H:4]([Br:5])[C:2]([OH:3])=[O:1],0.92
C[C@H](Br)C(O)=O,0.92
CC(Br)C(O)=O,0.92
[Br:4][CH2:3][C@H:2]1[CH2:5][O:1]1,0.85
BrCC1CO1,0.85
[Cl:6][CH2:5][C@@H:3]([Br:4])[CH2:2][Br:1],2.96
ClCC(Br)CBr,2.96
[O-]C(=O)CC([O-])=O,-0.81
CC(=O)C(O)=O,-0.5
OC(=O)CC(O)=O,-0.81
O=C1CC(=O)O[Pt]2(NCCN2)O1,-2.19
O[Pt]123(O)NCCN1.O=C(CC(=O)O2)O3,-2.496
N[Pt]1(N)OC(=O)CC(=O)O1,-2.32
N[Pt]1(N)(O)(O)OC(=O)CC(=O)O1,-2.551
CN[Pt]1(O)(O)(NC)OC(=O)CC(=O)O1,-2.526
CC(=O)C([O-])=O,-1.24
ClCCCCl,2.0
NC(=O)N(CCCl)N=O,0.57
[CH3:4][C:2]([CH3:5])([F:1])[F:3],1.46
OCCCCl,0.5
N[C@@H](CS)C(O)=O,-2.49
[ClH:9].[H:4][C:3]([NH2:5])([CH2:2][SH:1])[C:6]([OH:8])=[O:7],-2.49
NCCC(O)=O,-3.05
CNC(=O)OC,-0.06
CNCC(O)=O,-2.78
CCOC(N)=O,-0.15
[H:5][C@:4]([CH3:7])([NH2:6])[C:2]([OH:3])=[O:1],-2.96
C[C@@H]([NH3+])C([O-])=O,-2.83
CNC(C)=O,-1.05
CC(C)N=O,0.12
CCC(N)=O,-0.66
CCN(N=O)C(N)=O,0.23
NC1CC1,0.07
CC(C)I,2.89
CCCI,2.54
OCCCF,-0.28
NC(=N)SCCF,0.73
[NH3+][C@H](CS)C([O-])=O,-2.49
[NH2:5][C@H:4]([CH2:6][SH:7])[C:2]([OH:3])=[O:1],-2.49
O=C(O)C(N)CO,-3.07
CN1CCN[Pt]1(O)(O)(Cl)Cl,-2.81
CN(C)C(=O)N,-0.88
CNC(=O)NC,-0.49
CCN(C)N=O,0.04
O=C(NCC)N,-0.74
CCC(=O)NN,-1.0
CN1CCN[Pt]1(Cl)Cl,-1.78
CC1CN[Pt](Cl)(Cl)N1,-2.0
CCC,2.36
[H:5][C@@:4]([NH2:6])([CH2:7][OH:8])[C:2]([OH:3])=[O:1],-3.07
CS([O-])(=C)=C,-2.38
C[C@@H]1O[C@@H]1P(O)(O)=O,-1.6
[CH3:5][S:4]\[C:3]([CH3:6])=[N:1]/[OH:2],1.12
CS/C(/C)=N/O,1.12
CSC(C)=NO,1.12
CSC(C)N=O,1.12
[CH3:4][CH2:3][CH2:2][F:1],1.59
CC(C)Cl,1.9
[F:1][CH2:2][CH2:3][CH2:4][F:5],0.86
CC(C)Br,2.14
CN=C(N)NC#N,-0.77
CNC(N)=NC#N,-0.77
CNC(=N)NC#N,-0.77
S=C1NCCN1,-0.66
O=N(=O)OCC(O)CON(=O)=O,0.71
O=N(=O)OCC(CO)ON(=O)=O,0.83
O=N(=O)OCCCON(=O)=O,1.68
N[C@@H]1CONC1=O,-0.9
CN(C)C#N,-0.15
N[Pt](Cl)(Cl)(Cl)(Cl)NC1CC1,-1.46
N[Pt](Cl)(Cl)NC1CC1,-1.43
N[Pt](O)(O)(Cl)(Cl)NC1CC1,-2.0
CC(=O)O[Pt](N)(Cl)(Cl)(NC1CC1)OC(C)=O,-1.62
ICCCI,3.02
CNC(=O)CF,-0.83
CNCC(F)(F)F,0.55
OC(CF)CF,-0.36
C/N=C(\N)/NC#N,-0.77
Nc1[n]c(N)[n]c(N)[n]1,-1.37
[O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O,0.87
[OH:4][CH2:3][C@@H:2]1[CH2:5][O:1]1,-0.95
CCCBr,2.1
OCCC(O)=O,-0.62
C(C(=O)CO)O,-1.95
C1OCOCO1,-0.43
[CH3:6][C@@H:4]([OH:5])[C:2]([OH:3])=[O:1],-0.72
CC(O)C(O)=O,-0.72
OC(=O)CCS,0.43
OCC1CO1,-0.95
C=CCO,0.17
COC(C)=O,0.18
CCOC=O,0.23
C1OCCO1,-0.37
CCC(O)=O,0.33
[Na+].CCC([O-])=O,0.33
[CH3:3][C@H:2]1[CH2:4][O:1]1,0.03
C1CCO1,-0.14
[Cl:4][CH2:3][C:1]([Cl:5])=[CH2:2],2.34
CC#C,0.94
C=C=C,1.45
[H][C@@]12OC\C3=C/C=C/[C@H](C)C\C(C)=C\C[C@]4([H])C[C@@]([H])(C[C@]5(C\C(=N/OC)[C@H](C)[C@H](O5)C(\C)=C\C(C)C)O4)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O,6.0
COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,4.5
CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1,4.7
CC(C)(C)NC(=O)C1CN(CCN1CC(O)CC(Cc2ccccc2)C(=O)NC3C(O)Cc4ccccc34)C(=O)OCc5ccccc5,4.67
CC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC1=CC=CC=C1)C(N)=O,1.63
[Na+].[Na+].CN(CCO)C1=NC(NC2=CC=CC=C2)=NC(NC2=CC=C(C=CC3=C(C=C(NC4=NC(NC5=CC=CC=C5)=NC(=N4)N(C)CCO)C=C3)S([O-])(=O)=O)C(=C2)S([O-])(=O)=O)=N1,1.2
CN(CCO)C1=NC(=NC(=N1)NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)NC4=NC(=NC(=N4)NC5=CC=CC=C5)N(C)CCO)S(=O)(=O)[O-])S(=O)(=O)[O-])NC6=CC=CC=C6.[Na+].[Na+],1.2
CN(CC1=CC=CC=C1)C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CN(C=O)C2=CC=CC=C12)NC(=O)CC1NC(=O)C2N(C1=O)C21CC1,3.47
CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)[C@@H](N)[C@@H](C)[C@@H](O)[C@]1(C)O,3.0
CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)[C@H](N)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O,3.0
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)C(N)C(C)C(O)C1(C)O,3.0
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C)O)N(C)C)O)(C)O)C)C)O)(C)O,1.44
C1(C)(O)CC(C)C(=O)C(C)C(O)C(O)(C)C(CC)OC(=O)C(C)C(OC2OC(C)C(O)C(OC)(C)C2)C(C)C1OC3OC(C)C(O)C(N(C)C)C3O,1.44
[CH3:18][CH2:17][C@@H:16]1[O:19][C:20](=[O:21])[C@H:22]([CH3:23])[C@H:24]([O:25][C@@H:26]2[CH2:35][C@@:31]([CH3:32])([O:33][CH3:34])[C@@H:29]([OH:30])[C@@H:28]([CH3:36])[O:27]2)[C@H:37]([CH3:38])[C@H:1]([O:40][C@H:41]2[O:42][C@@H:43]([CH3:51])[CH2:44][C@H:45]([C@H:49]2[OH:50])[N:46]([CH3:47])[CH3:48])[C@:2]([CH3:4])([OH:3])[CH2:5][C@H:6]([CH3:7])[C:8](=[O:9])[C@H:10]([CH3:11])[C@@H:12]([OH:39])[C@@:13]1([CH3:15])[OH:14],-0.14
CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)N(C)C)[C@@](C)(O)C[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@@]1(C)O,2.54
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@H](C)C(=O)[C@H](C)[C@H](O)[C@]1(C)O,2.54
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CCNC(N)=S,-0.21
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c1ccc2OCCOCCOCCOCCOCCOCCOCCOc3ccccc3OCCOCCOCCOCCOCCOCCOCCOc2c1,0.52
CCC(C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)OCC1=CC=CC=C1)C(=O)NCCC1=NC=CC=C1,4.2626801
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CC1=C(C=CC=C1O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1NC(=O)OCC1=NC=CC=C1)CC1=CC=CC=C1,-0.38566247
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[Na+].[Na+].[O-]S(=O)(=O)C1=CC(NC2=NC(=NC(NC3=CC=CC=C3)=N2)N2CCOCC2)=CC=C1C=CC1=C(C=C(NC2=NC(NC3=CC=CC=C3)=NC(=N2)N2CCOCC2)C=C1)S([O-])(=O)=O,1.48
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Ic1[n]c(I)[nH]c1I,2.78
Clc1[n]c(Cl)[nH]c1Cl,1.85
FC(Cl)C(F)(F)C(F)(F)Cl,3.1
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O[C@H]1[C@@H](CC2=CC=CC=C2)N(CC2=CC3=C(C=CC=C3)C=C2)C(=O)N(CC2=CC3=C(C=CC=C3)C=C2)[C@@H]1[C@@H](F)CC1=CC=CC=C1,6.2934194
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C[C@@H]1O[C@@H](C[C@@H](O)[C@H]1O)O[C@@H]1[C@H](O)C[C@@H](O[C@@H]2[C@H](O)C[C@@H](O[C@@H]3CC[C@]4(C)[C@@H](CC[C@H]5[C@H]4CC[C@@]4(C)[C@@H](CC[C@@]54O)C4=CC(=O)OC4)C3)O[C@H]2C)O[C@H]1C,2.83
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CC1OC(CC(O)C1O)OC1C(O)CC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CCC4(C)C(CCC54O)C4=CC(=O)OC4)C3)OC2C)OC1C,1.85
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CCC(C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)C1=NC2=C(C=CC=C2)C=C1)C(=O)N[C@@H](C(C)C)C(=O)OC,0.91629076
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O[C@@H]1[C@@H](CCC2=CC=CC=C2)N(CC2=CC(=CC=C2)C(=O)NC2=NC=CS2)C(=O)N(CC2=CC=CC(=C2)C(=O)NC2=NC=CS2)[C@@H]1CC1=CC=CC=C1,-3.5065579
FC(F)(F)C(F)(F)C(Cl)Cl,3.2
Brc1[n]c(Br)[nH]c1Br,1.96
CC1OC(CC(O)C1O)OC2C(C)OC(CC2O)OC3C(C)OC(CC3O)OC4CCC5(C)C(CCC6C5CC(O)C7(C)C(CCC67O)C8COC(=O)C8)C4,1.36
BrC1=NC(Br)=C(N1)N(=O)=O,2.82
CC(C)N,0.26
CCCN,0.48
CCSC,1.54
CCCS,1.81
CCO[P+](=O)C,-0.6
OCCCO,-1.04
C[C@@H](O)CO,-0.92
[CH3:5][C@H:2]([OH:1])[CH2:3][OH:4],-0.92
CC(C)O,0.05
OC(=O)C[NH2+]CP(O)(O)=O,-4.0
CC(C)N.OC(=O)CNCP(O)(O)=O,-5.4
CNC(NC)=N[N+]([O-])=O,-0.7
CN\C(N[N+]([O-])=O)=N\C,-0.7
CN/C(/N[N+]([O-])=O)=N\C,-0.7
CN(C)C(N)=S,-0.43
CNC(=S)NC,-0.24
CCNC,0.15
CN(C)C,0.16
CCNC(=O)NN,-1.62
COCCN,-0.67
[O-][N+](=O)c1[n]c(Br)[nH]c1Br,2.82
CP(=O)(OC)OC,-0.61
[CH3:7][CH2:6][O:5][P@:2]([CH3:1])([OH:4])=[O:3],-1.15
[CH3:1][CH2:2][O:3][P@:4]([CH3:6])([OH:7])=[S:5],1.26
CCOP(C)=O,-0.6
CCOP(C)O,-0.6
NCCCO,-1.12
CNCCO,-0.94
CCNNC(N)=O,-1.62
[CH3:5][C@H:2]([OH:1])[CH2:3][NH2:4],-0.96
C[C@H](O)C[NH3+],-0.96
CC(C)\N=C1/C=C2N(C3=CC=C(Cl)C=C3)C3=CC=CC=C3N=C2C=C1NC1=CC=C(Cl)C=C1,7.66
CN(C)C(=S)NN,-0.3
CN(C)NC(N)=O,-1.57
CN(C)C(=O)NN,-1.57
CNC(=O)NNC,-1.57
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[H][C@@]12[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)OC(=O)N2CCCCN1C=NC(=C1)C1=CC=CN=C1,3.0
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CC(C)CC(NC(=O)C(CC1=CNC=N1)NC(=O)C(CC1=CC=CC=C1)NC(=O)OC(C)(C)C)C(O)CC(=O)NC(CC(C)C)C(=O)NCC1=CC=CC(CN)=C1,1.89
CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CCC7C8=CC(=O)OC8)O)C)C)C)C)O)OC,3.11
COC1CC(OC(C)C1OC2CC(O)C(O)C(C)O2)OC8C(O)CC(OC7CCC3(C)C(CCC4C3CCC5(C)C(CCC45O)C6=CC(=O)OC6)C7)OC8C,3.11
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]([C@H](C[C@@]21O)OC=O)C1COC(=O)C=1)OC1C[C@H](O)[C@H](OC2C[C@H](O)[C@H](OC3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,2.04
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(C[C@@H]([C@@H]7C8=CC(=O)OC8)OC=O)O)C)C)C)C)O)O,2.04
CC1OC(CC(O)C1O)OC1C(O)CC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C(CC54O)OC=O)C4=CC(=O)OC4)C3)OC2C)OC1C,2.04
[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O,2.8
CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O,2.8
CN(C)NC(N)=S,-0.3
COC(=O)CC1=C(C(=O)OC)[C@]2(C(=O)NC3=CC=CC=C23)C(C(=O)OCC2=CC=CC=C2)=C(N)O1,4.25
CC(C)N=C1C=C2N(C3=CC=C(Cl)C=C3)C3=C(C=CC=C3)N=C2C=C1NC1=CC=C(Cl)C=C1,7.66
CCC1=CC=C(C=C1)C1=CSC(=N1)C(=C\NC1=CC=C2OCOC2=C1)\C#N,6.59
c1cc(c(c(c1)Cl)Cn2ccc(n2)Nc3nnc(s3)Cc4ccc(cc4)n5cnnn5)C,4.99
COC1=CC=C(C=C1)C(=O)C1=CN(CC(O)=O)C(=C1)C(=O)C1=CC=CC=C1,2.59
c1cc(c2ccccc2)ccc1C(=O)C3=CC=C4C(C(=O)O)CCN34,4.27
CC1=CC2=C(C=C1)C(=CO2)CC(=O)NC3=CC4=CC=CC=C4C=C3,0.69
CON=C(C(=O)NC1C2SCC=C(N2C1=O)C(=O)OC1OC(=O)C2=CC=CC=C12)C1=CSC(N)=N1,1.28
CO/N=C(\C1=CSC(=N1)N)/C(=O)N[C@H]2[C@@H]3N(C2=O)C(=CCS3)C(=O)OC4C5=CC=CC=C5C(=O)O4,1.28
c1cc(N)ccc1S(=O)(=O)N2C(=O)NC(=O)C2(c3ccccc3)c4ccccc4,3.27
CC(=O)N(C1=NC(\C=C\C(=O)NC2=CC=C3OCOC3=C2)=CS1)C1=CC=CC=C1,4.37
CC1=CC=C(C=C1)N1[C@@H](NC2=CC=CC=C2C1=O)C1=CC=CC(=C1)[N+]([O-])=O,4.18
NC1=C(C(=NN1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1,4.04
COC(=O)C1=CC(=CC=C1Cl)N1C(=O)[C@@H]2[C@@H]3O[C@](C=C3)(C(OC(C)=O)OC(C)=O)[C@@H]2C1=O,3.77
OC(=O)C(c1ccc(c2ccccc2)cc1)C(O)c3c(F)cccc3,3.77
OC(=O)C(c1ccc(c2ccccc2)cc1)C(O)c3cc(F)ccc3,3.31
OC(=O)c4cn(c1ccc(cc1)C(F)(F)F)c3cc(N2CCNCC2)c(F)cc3c4=O,0.25
OC(=O)c4cn(c1cccc(c1)C(F)(F)F)c3cc(N2CCNCC2)c(F)cc3c4=O,0.24
OC(=O)c4cn(c1ccccc1C(F)(F)F)c3cc(N2CCNCC2)c(F)cc3c4=O,0.16
CC1=C(C(=O)C2=CC=C(OCC(=O)OCC=C)C=C2O1)C1=CC=C(Cl)C=C1,4.84
CCN1C(=O)\C(=C2/SC(=S)N(CC3=CC=C(OC)C=C3)C2=O)C2=CC(Br)=CC=C12,6.96
COCC(C1C(=O)Oc2ccccc2C=1O)C1C(=O)Oc2ccccc2C=1O,1.38
Oc1ccc(cc1)S(=O)(=O)N2C(=O)NC(=O)C2(c3ccccc3)c4ccccc4,3.58
COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)=O,4.49
C[C@H]1C[C@@H](CN1C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)F)F)F)N.Cl,0.09
CC1=NC=C(C=C1)NC2=C(C(=O)C3=C(C2=O)[C@H]([C@@]4(N3C[C@H]5[C@@H]4N5)OC)COC(=O)N)C,0.59
c1cc2C(=O)c3c(O)c4CC(O)(C(=O)CO)CC(O)c4c(O)c3C(=O)c2c(OC)c1,2.74
CN1CCN(CC1)c1cc2c(cc1F)C(=O)C(=CN2c1ccc(F)cc1)C(O)=O,0.89
Cc1cc(F)ccc1n2cc(C(O)=O)c(=O)c3cc(F)c(cc23)N4CCNCC4,0.27
Cc1ccc(c(F)c1)n2cc(C(O)=O)c(=O)c3cc(F)c(cc23)N4CCNCC4,1.01
CC1CN(CCN1)c3cc2n(cc(C(O)=O)c(=O)c2cc3F)c4ccc(F)cc4,1.26
COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N,3.3
O[C@H]1C[C@H](N(C1)S(=O)(=O)C1=CC=C(Cl)C=C1)C(=O)OCCN1C(=O)C2=CC=CC=C2C1=O,3.65
c1cc2N(CCOC(=O)C)C(=O)C(OC(=O)C)N=C(c3ccccc3)c2cc1Cl,2.74
CC(OC1=CC=C(OC2=NC3=C(C=C(Cl)C=C3)N=C2)C=C1)C(=O)OC1CCCO1,4.32
COC1=CC=CC2=C1C(=O)C3=C(C4=C(C[C@](C[C@@H]4O)(C(=O)CO)O)C(=C3C2=O)O)O,2.74
OC(C(C(O)=O)c1ccc(cc1)c2ccccc2)c3ccccc3,3.6
CC1CC(N)CN1c3cc2n(cc(C(O)=O)c(=O)c2cc3F)c4ccc(F)cc4F,0.09
CC1=CC=C(O1)[C@@H](O)C#CC(O)(C1=CC=CC=C1)C1=CC=CC=C1,3.53
CC1=NC2=NN=C(SCC3=CC=C(C=C3)C(=O)C3=CC=CC=C3)N2C(C)=C1,4.43
[Cl-].CC1=CC=C(C=C1)C1=[N+](N=C(NC2=CC=CC=C2)S1)C1=CC=CC=C1,3.61
[Cl-].COC1=CC=C(C=C1)C1=[N+](N=C(NC2=CC=CC=C2)S1)C1=CC=CC=C1,3.08
COC1=CC=C(C=C1)S(=O)(=O)N1C(=O)N(C2=CC=CC=C12)S(=O)(=O)C1=CC=C(OC)C=C1,5.22
[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(NC(=O)CSCC2=CC=CC=C2)C=C1,5.38
c1cc(F)cc(F)c1N2c3cc(N4C(CO)CC(N)C4)c(F)cc3C(=O)C(C(=O)O)=C2,-0.98
C[C@@H]1CN(CC[NH2+]1)C1=CC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=C(F)C=C1)C([O-])=O,-0.2
CC1CN(CCN1)C1=C(F)C=C2C(=O)C(=CN(C2=C1)C1=C(F)C=C(F)C=C1)C(O)=O,-0.2
O=S(=O)(c1ccccc1)N1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1,4.04
CN(C1=NS(=O)(=O)C2=C1C=CC=C2)C1=CC=C(OC(=O)C2=CC=CC=C2)C=C1,4.26
CO/N=C(\C1=CC=CC=C1OC2=C(C(=NC=N2)OC3=CC=CC=C3Cl)F)/C4=NOCCO4,2.86
CCCC[C@@H]1C[C@@H](N(C1)CC)C(=O)N[C@@H]([C@H]2[C@H]([C@@H]([C@H](C(O2)SC)O)O)O)[C@@H](C)O,1.76
O=C(OCC(CCCC)CC)CCCCCCCCCCC,8.03
CCCCCCCCCCCCCCCCCCCC(O)=O,9.29
CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(O)(=O)=O,3.95
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)N,-1.74
CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(C)N)C(C)C)C(O)=O,-1.74
CCC(C)C(NC(=O)C(NC(=O)C(CC(C)C)NC(C)=O)C(C)CC)C(N)=O,-1.11
CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(C)=O)C(N)=O,-0.94
CCC[C@@H]1C[C@H](N(C1)CC)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SCC)O)O)O)[C@@H](C)O,1.91
CCCC1CC(N(CC)C1)C(=O)NC(C(C)O)C1OC(SCC)C(O)C(O)C1O,1.91
CCCCC1CC(N(CC)C1)C(=O)NC(C(C)O)C1OC(SC)C(O)C(O)C1O,1.76
CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1,3.8
CCCCCC1CC(N(C)C1)C(=O)NC(C(C)O)C2OC(SC)C(O)C(O)C2O,0.93
[CH3:1][CH:2]([CH3:3])[CH2:4][C@@H:5]([NH:6][C:7](=[O:8])[C@H:9]([CH2:10][CH:11]([CH3:12])[CH3:13])[NH:14][C:15](=[O:16])[C@H:17]([CH3:18])[NH:19][C:20](=[O:21])[C@H:22]([CH3:23])[NH:24][C:25](=[O:26])[CH2:27][NH2:28])[C:29]([OH:30])=[O:31],-2.55
CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(C)NC(=O)CN)C(O)=O,-2.55
CCC(C)C(NC(=O)C(C)NC(=O)C(C)NC(=O)C(NC(C)=O)C(C)CC)C(N)=O,-2.82
CCN1CC(CCCC)CC1C(=O)NC(C(Cl)C)C2C(O)C(O)C(O)C(SC)O2,3.21
CCCCC\C=C/C\C=C/CCCCCCCCCC(O)=O,2.41
CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1,4.6
CCCCOCCCCCNC(=O)NC23CC1CC(CC(C1)C2)C3,5.0
CCCCCCCCCCCCCC[N+]1=CC=CC=C1C,2.27
[CH3:22][CH2:21][CH2:20][CH2:19][CH2:18][CH2:17][CH2:16][CH2:15][CH2:14][CH2:13][CH2:12][C:2](=[O:1])[O:3][CH2:4][C@H:5]([CH2:10][CH3:11])[CH2:6][CH2:7][CH2:8][CH3:9],8.03
CCCCCCCCCCCCCCCCCCCC,10.39
C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C,8.3
O=C(Nc1cc(Cl)c(Oc2[n]cc(cc2Cl)C(F)(F)F)c(Cl)c1)NC(=O)c1c(F)cccc1F,5.8
CC(=O)C1=C(C)NC(SCC(=O)C2=CC=C(Cl)C=C2Cl)=C(C#N)[C@@H]1C1=CC=CS1,5.25
Cc1ccc2cc3c(ccc4ccccc43)c3CCc1c32,6.42
Oc3cccc4C(=CNc1ccccc1)c2cccc(O)c2C(=O)c34,4.96
O=C1NC(=O)C(N1S(=O)(=O)c2ccc(cc2)N(=O)=O)(c3ccccc3)c4ccccc4,4.04
CC1=CC=C(C=C1NC(=O)C1=CC=CO1)C(=O)N1C(=O)C2=CC=CC(N)=C2C1=O,3.55
OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O,3.52
CCOC(=O)C1=NN[C@@]2([C@@H]1C(=O)N(C2=O)C1=CC=CC(=C1)C(F)(F)F)C1=CC=CC(=C1)[N+]([O-])=O,4.73
COC1=CC=CC(=C1)C1=CC=C2C(N)=C(SC2=N1)C(=O)NC1=CC=C(F)C(F)=C1,5.86
O=S(=O)(c1ccc(Cl)cc1)N1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1,4.48
C1(=O)c2ccccc2C(=O)C1c3ccc(c4ccccc4)cc3,4.79
O=C1C=CC(=O)N1C1=CC=C(CC2=CC=C(C=C2)N2C(=O)C=CC2=O)C=C1,2.32
O=C1[C@H]2[C@H](C3C4=CC=CC=C4C2C2=CC=CC=C32)C(=O)N1C1=NC=CS1,3.83
COC1=CC(=CC(=C1)C(=O)C1=CC=C(F)C=C1)C(=O)C1=CC=C(F)C=C1,4.89
OC1=C(C(=O)Nc2cc(Cl)ccc21)c1cc(ccc1)Oc1ccccc1,5.1
CC1=CC=C2C3=CC=CC=C3C3=CC=CC4=CC=C1C2=C34,6.773
n5c2c(cc3c5c1c(c4c3cccc4)cccc1)cccc2,5.66
c1c2ccc3ccccc3c2[n]c2c3ccccc3ccc21,6.45
NC1=C(C2=NC(C#N)=C(N=C2N1CC1=CC=C(F)C=C1)C#N)S(=O)(=O)C1=CC=CC=C1,4.86
FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OC2OC(=O)C3=CC=CC=C23)=CC=C1,4.47
[Br-].CC[N+]1=C2C=C(N)C=CC2=C2C=CC(N)=CC2=C1C1=CC=CC=C1,-1.1
c1cc(OC)ccc1C(=O)N(c2ccccc2)NC(=S)Nc3ccccc3,3.94
COC1=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=CC(NS(C)(=O)=O)=C1,3.8
O=C1CC2OCC=C3CN4CCC56C4CC3C2C5N1C1=C6C=CC=C1,1.93
O=C1C(Nc5ccccc5)=C(C)C(=O)C2=C1C(COC(=O)N)C3(OC)C(N4)C4CN23,1.3
COC1=C2N(CC=C)\C(SC2=CC=C1)=N\C(=O)C1=CC(OC)=C(OC)C(OC)=C1,5.14
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OCC)C=CC2=CC=CC=C12)C(O)=O,3.3
CCCCC(=O)OCN1C(=O)C(c2ccccc2)(c3ccccc3)NC1=O,3.9
OC12CC3C4C5N6C7=C(C=CC=C7)C15CCN2CC3=CCOC4CC6=O,1.82
OC1CN2CC3=CCOC4CC(=O)N5C6C4C3CC2[C@]16C1=C5C=CC=C1,1.82
CCOC(=O)c2cn1c(C)c(C)nc1c3OC(CCc23)c4ccccc4,5.5
O=C1CC2OCC=C3CN4CC[C@@]56[C@@H]4C[C@@H]3[C@@H]2C5N1C1=C6C=CC=C1,1.93
O=C1C[C@@H]2OCC=C3CN4CC[C@]56[C@H]([C@H]2[C@H]3C[C@@H]54)N1c1ccccc61,1.93
OC\C=C1\CN2CCC34C2CC1C1=CCC(=O)N(C31)C1=CC=CC=C41,1.37
CC(C)C1=CC=C(OP(=O)(OC2=CC=CC=C2)OC2=CC=CC=C2)C=C1,5.7
OC/C=C1\CN2CCC34C5C(=CCC(=O)N5c5ccccc35)C\1CC42,1.37
CN(C)C(=O)c2cn1c(C)c(C)nc1c3OC(CCc23)c4ccc(F)cc4,3.5
CN(C)C(=O)c2cn1c(C)c(C)nc1c3OC(CCc23)c4ccccc4F,3.6
[CH3:16][O:15][C:14]1=[CH:17][CH:18]=[C:9]([CH:10]=[C:11]1[O:12][CH3:13])[C:8](=[CH:19]/[C:20](=[O:21])[N:22]1[CH2:23][CH2:24][O:25][CH2:26][CH2:27]1)\[C:7]1=[CH:1][CH:2]=[C:3]([Cl:4])[CH:5]=[CH:6]1,2.68
COC1=C(OC)C=C(C=C1)C(=C\C(=O)N1CCOCC1)\C1=CC=C(Cl)C=C1,2.68
COc1ccc(cc1OC)C(=CC(=O)N1CCOCC1)c1ccc(Cl)cc1,2.68
O=C1Nc2cc(Cl)ccc2N1C1CCN(CCNC(=O)c2ccc(F)cc2)CC1,4.63
COC1=CC(=CC(OC)=C1OC)C(=O)COC(=O)CCCOC1=CC=C(Cl)C=C1Cl,5.59
C[C@@H](OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl,1.83
CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)NC5=CC=CC=C5,1.3
CC1=CC=C(C=C1N1C(=O)[C@H]2[C@H]3C=CC=NN3[C@@H]([C@@H]2C1=O)C(=O)C(C)(C)C)[N+]([O-])=O,3.85
CN(CC1=CC2=C(NC(C)=NC2=O)C=C1)C1=CC=C(S1)C(=O)N[C@@H](CCC(O)=O)C(O)=O,-1.2
CN1CC[C@H](C[C@@H]1C1=NC2=CC=CC=C2N1)NC(=O)NC1=CC=C(C=C1)C#N,2.28
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)NC1=CC=C(C=C1)S(=O)(=O)N1CCCCCC1,4.73
CN(C)C(=O)c2cn1c(CO)c(C)nc1c3OC(CCc23)c4ccccc4,1.72
CON(C)C(=O)c2cn1c(C)c(C)nc1c3OC(CCc23)c4ccccc4,3.6
CN1C(=O)[C@H](CC(=O)NC2=CC(C)=CC=C2)S\C1=N/C1=C(C)C=CC=C1C,4.75
NC1=CC=CC2=C1C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC34,0.54
C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=C5C=CC(=C7)N,0.54
NC1=CC2=C(C=C1)N1C3C4C(CC1=O)OCC=C1CN5CCC23C5CC41,0.54
CN(C)C(=O)c2cn1c(C)c(C)nc1c3OC(CCc23)c4ccccc4,3.3
OC1(Cn2cncn2)CCCC1Cc3ccc(cc3)c4ccccc4,3.92
C[C@@H](NC(=O)C1CCN(CC1)C(=O)C1=CC=C(F)C=C1)C1=CC=CC=C1,3.48
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[I-].[H]C1=C([H])C(=C([H])C([H])=C1N(C([H])([H])[H])C([H])([H])[H])C1=C([O+]=C(C([H])=C1[H])C([H])([H])[H])C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[H],-1.12
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[CH3:10][C:4]1([CH3:11])[C@@H:5]([CH:6]=[C:7]([Cl:8])[Cl:9])[C@@H:3]1[C:2](=[O:1])[O:12][CH2:13][C:14]1=[CH:19][C:18]([O:20][C:21]2=[CH:26][CH:25]=[CH:24][CH:23]=[CH:22]2)=[CH:17][CH:16]=[CH:15]1,6.5
COc1c(cc2CC[C@H](NC(=O)C(F)(F)F)C3=CC(=O)C(O)=CC=C3c2c1OC)OC,1.82
COC1=C(OC)C(OC)=C2C(CCC(NC(=O)C(F)(F)F)C3=CC(=O)C(O)=CC=C23)=C1,1.82
COc1cc2CC[C@H](NC(=O)C(F)(F)F)C3=CC(=O)C(=CC=C3c2c(OC)c1O)OC,1.67
COC1=C(O)C(OC)=C2C(CCC(NC(=O)C(F)(F)F)C3=CC(=O)C(OC)=CC=C23)=C1,1.67
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CC(C)N(CC1=NN=C(O1)C1=CC=C(Cl)C=C1)C(=O)[C@@H]1COC2=CC=CC=C2O1,4.09
[CH3:1][C:2]1([CH3:3])[C@H:4]([CH:5]=[C:6]([Cl:7])[Cl:8])[C@H:9]1[C:10](=[O:11])[O:12][CH2:13][C:14]1=[CH:26][C:18]([O:19][C:20]2=[CH:25][CH:24]=[CH:23][CH:22]=[CH:21]2)=[CH:17][CH:16]=[CH:15]1,6.5
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CC1=CC=C(OP(=O)(OC2=CC(C)=CC=C2)OC2=CC=CC=C2C)C=C1,5.11
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[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C([C@H]2O)C(Cl)=CC=C1O,0.2
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[I-].CCCCCCCCCCCCCC[n+]1ccccc1C,2.27
CCCCCCC1=CC=C(CCC[N+](C)(C)CCCS([O-])(=O)=O)C=C1,1.89
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COc3ccc(CCNCC(O)CON=C(C1CC1)C2CC2)cc3OC,2.42
CCCN(CCCC(NC(C)=O)C(=O)NCc1ccccc1)C(=O)N(CCCl)N=O,1.57
CCC(=O)C1(CCN(C)CC1)c2cccc(OC(=O)OCC(C)C)c2,2.38
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CC(C)(C)C(=O)Oc1cc(ccc1)C1(CCN(C)CC1)C(=O)CC,2.59
CCC12CCN(CC3(O)CC3)[C@H](CC3=C1C=C(O)C=C3)C2(C)C,3.82
CC[C@@]12CCN(CC3(O)CC3)[C@@H](CC3=C1C=C(O)C=C3)C2(C)C,3.2
CCC24CCN(C(C4(C)C)Cc3ccc(cc23)O)CC1(CC1)O,3.82
COC1=CC2=C(N)N=C(N=C2C(OC)=C1OC)N1CCN(CC1)C(=O)OCC(C)(C)O,2.43
COc1ccccc1N1CCN(CCCNC2=CC(=O)N(C)C(=O)N2C)CC1,1.6
CCC(C)C(NC(=O)C(N)CCC(O)=O)C(=O)NC(CC1=CC=CC=C1)C(O)=O,0.43
CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC,4.4
[H][C@@]12CC[C@](C)(O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,2.38
CC(C)CC(N)C(=O)NC(C)C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(O)=O,-1.78
CC(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)N,0.23
CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)C,0.23
CCC(C)C(N)C(=O)NC(C)C(=O)NCC(=O)NC(Cc1ccccc1)C(O)=O,-1.78
CCCN1CC(NS(=O)(=O)N(CC)CC)C=C2C1CCc3ccc(O)cc23,2.63
C[C@H](NC(=O)C1CCN(CC1)S(=O)(=O)N1CCC(C)CC1)C1=CC=CC=C1,4.92
COc1ccccc1N2CCN(CCNC(=O)C3CCCCC3)CC2,2.8
c1ccccc1C2(N3CCCCC3)CC(C)(C)CC(C)C2,6.35
CC1(O)CCC2C3CCC4CC(=O)CCC4(C)C3(F)C(O)CC12C,2.38
[CH3:23][CH2:22][CH2:21][CH2:20][O:19][C:17](=[O:18])[C:13]1=[CH:14][CH:15]=[CH:16][CH:24]=[C:12]1[C:2](=[O:1])[O:3][CH2:4][C@@H:5]([CH2:10][CH3:11])[CH2:6][CH2:7][CH2:8][CH3:9],4.26
CCCCCCCCOC(=O)C1=C(C=CC=C1)C(=O)OCCCC,6.82
CC(C)CC1=C(O)C(O)(C(CC=C(C)C)C1=O)C(=O)CC=C(C)C,2.87
[H:19][C@:18]12[CH2:17][CH2:16][C@@:13]([CH3:15])([OH:14])[C@@:11]1([CH3:12])[CH2:10][CH2:9][C@:7]1([H:8])[C@@:20]2([H:21])[CH2:22][CH2:23][C:24]2=[CH:25][C:2](=[O:1])[CH2:3][CH2:4][C@@:5]12[CH3:6],3.36
[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,3.36
C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C,3.36
CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,3.36
C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12,3.19
CC1CC2=CC(=O)CCC2C2CCC3(C)C(CCC3(C)O)C12,3.19
CC(=CCO)\C=C\C=C(C)C=CC1=C(C)CCCC1(C)C,5.68
C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C,5.68
CC(=CCO)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,5.68
[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N+]2(C)C(C)C,0.038
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CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC21C,2.38
CCCc1cc(OC)c2C3CC(=C)CCC3C(C)(C)Oc2c1,6.26
CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O,-1.03
CCONC(CC)=C1C(=O)CC(CC1=O)C1=C(C)C=C(C)C=C1C,4.46
[CH3:25][CH2:24][CH2:23][CH2:22][C@H:19]([CH2:20][CH3:21])[CH2:18][O:17][P:2](=[O:1])([O:3][C:4]1=[CH:9][CH:8]=[CH:7][CH:6]=[CH:5]1)[O:10][C:11]1=[CH:16][CH:15]=[CH:14][CH:13]=[CH:12]1,5.73
CCC(COP(=O)(Oc1ccccc1)Oc1ccccc1)CCCC,5.73
CCOC(=O)C1=CNC2=C(C=C(OCC(C)C)C(OCC(C)C)=C2)C1=O,2.18
Cc1ccccc1OCC(O)CNCC(O)COc2c(C)cccc2,3.67
[CH3:23][O:22][C:21]1=[CH:24][CH:25]=[C:16]([CH2:15][CH2:14][NH:13][CH2:12][C@@H:10]([OH:11])[CH2:9][O:8][C:7]2=[CH:1][C:2]([CH3:3])=[CH:4][CH:5]=[CH:6]2)[CH:17]=[C:18]1[O:19][CH3:20],3.0
COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1,3.0
CCO\N=C(/CC)C1=C(O)C[C@@H](CC1=O)C1=C(C)C=C(C)C=C1C,4.46
CCO\N=C(/CC)C1=C(O)CC(CC1=O)C1=C(C)C=C(C)C=C1C,4.46
Cc1cc(C)c(C2CC(O)=C(C(=O)C2)C(CC)=NOCC)c(C)c1,4.46
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]23O[C@@H]2C(O)=C(C[C@]13C)C#N,3.0
CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O,6.3
OCCN(CCO)CCCc1ccc(CSc2ccccc2)cc1,3.31
OC(CCNC1CCCCC1)COc2cccc3ccccc23,3.99
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CC1=C(CCOCCCS(=O)(=O)CCNCCC2=C3SC(=O)NC3=C(O)C=C2)SC=N1,1.44
CC1=CN=C(CCOCCCS(=O)(=O)CCNCCC2=C3SC(=O)NC3=C(O)C=C2)S1,2.87
CC1=C(C)C2=C(S1)N=C(SCC(=O)N1CCCC1)N(C1CCCCC1)C2=O,5.16
CC(C)OP(=O)(OC(C)C)[C@@H](NC1=CC=CC=C1C)C1=CC=CC=C1F,5.63
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CN(CC(O)CO)C(=O)C1=C(I)C(C(=O)N(C)CC(O)CO)=C(I)C(N(CCO)C(C)=O)=C1I,-2.28
COCC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,-2.42
CCC1C2CC3CC4(CO)C(C(C2)N3C1O)N(C)C1=CC=CC=C41,1.81
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C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C(O)=O,4.2
C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O,6.3
CC(C)c1ccc2c(CC[C@H]3[C@@](C)(CCC[C@]23C)C(O)=O)c1,4.8
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CCOC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCCCSC1=NC=NC2=C1NC=N2,-0.23
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CCCCC(=O)C(CCCCOc1c(C)cc(C)cc1N(=O)=O)n2cncn2,3.9
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CCOC(=O)[C@@H](CCC1=CC=CC=C1)[NH2+][C@H](C)C(=O)N1CCC[C@@H]1C([O-])=O,0.16
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O,0.07
CCOC(=O)[C@@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@@H]1C(O)=O,0.16
CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N1CCCC1C(O)=O,0.07
[OH:28][C:29](=[O:30])\[CH:31]=[CH:32]/[C:33]([OH:35])=[O:34].[CH3:14][CH2:13][O:12][C:10](=[O:11])[C@@H:9]([CH2:8][CH2:7][C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]1)[NH:15][C@H:16]([CH3:17])[C:18](=[O:19])[N:20]1[CH2:27][CH2:26][CH2:25][C@H:21]1[C:22]([OH:24])=[O:23],1.64
CCCCOc1ccc(OCC(OC(=O)n2ccnc2)C(C)(C)C)cc1,4.29
C1=CN=CN1C(=O)OC(C(C)(C)C)COc2ccc(CCCC)cc2,4.97
CN1CCCN=C1COC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1,3.7
CSCCC(N)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(O)=O,-1.03
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[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C,1.67
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c1ccccc1N(Cc2ccc(C(C)(C)C)cc2)CCN(C)C,5.34
C1CNCCC1CCC(O)c(c2)c3ccccc3nc2C(C)(C)C,3.63
[CH3:10][C:9]([CH3:11])([CH3:12])[C:8]1=[N:7][C:6]2=[C:1]([CH:2]=[CH:3][CH:4]=[CH:5]2)[C:14](=[CH:13]1)[C@@H:15]([OH:16])[CH2:17][CH2:18][CH:19]1[CH2:20][CH2:21][NH:22][CH2:23][CH2:24]1,3.63
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CC(C)COC(=O)N1C=C(N=C1)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N)NC(=O)[C@@H]3CCC(=O)N3,-0.44
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CCCN1C2=C(N=C(N2)C2=CC=C(C=C2)S(=O)(=O)NCCN(C)C)C(=O)N(CCC)C1=O,3.32
CCCN1C2=C(NC(=N2)C2=CC=C(C=C2)S(=O)(=O)NCCN(C)C)C(=O)N(CCC)C1=O,3.32
CCCCC(=O)O[C@@H]1[C@H](O[C@H]([C@H]1OC(=O)CCCC)N2C=NC3=C2N=CN=C3OC)CO,3.83
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CCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=NC3=C2N=CN=C3OC)OC(=O)CCCC)O,3.58
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CC(C)(C)C(=O)O[C@@H]1[C@H](O[C@H]([C@H]1OC(=O)C(C)(C)C)N2C=NC3=C2N=CN=C3OC)CO,3.61
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CCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C)C(=O)NC(Cc1ccccc1)C(=O)N,0.61
CC(C)CC(NC(=O)C(CC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)C)C(=O)N,0.39
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)C)C(=O)N,0.4
CCN(CC)S(=O)(=O)N(CC)C1CN(C)C2CC3=CNC4=CC=CC(=C34)C2=C1,3.09
CCOC(=O)C1=C(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)SC(C(=O)N(CC)CC)=C1C,5.05
CCCCCc1ccc(OCC(OC(=O)n2ccnc2)C(C)(C)C)cc1,5.26
CCCN(CCCC(NC(=O)C)C(=O)NCc1ccccc1)C(=O)NCC=C,1.21
CC(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)NC(C)(C)C,1.01
CCC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(C)=O)C(=O)NC(C(C)O)C(N)=O,-1.95
CCCCCCCCCCCCCC[N+]1=CC(C)=CC(C)=C1,2.9
[CH3:10][NH:9][C@H:8]1[C@@H:6]([OH:7])[C@@H:4]([OH:5])[C@@H:3]([CH2:2][OH:1])[O:12][C@@H:11]1[O:13][C@H:14]1[C@@H:23]([O:24][C@H:25]2[C@@H:26]([OH:27])[C@@H:28]([OH:29])[C@H:30]([NH:31][C:32]([NH2:33])=[NH:34])[C@H:35]([OH:36])[C@H:37]2[NH:38][C:39]([NH2:40])=[NH:41])[O:22][C@@H:20]([CH3:21])[C@:15]1([OH:16])[C:17]([OH:19])=[O:18],-0.32
CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O,-6.4
NC(N)=NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O,-0.1
NC(N)=NCCCNC(=O)C1CCCCN1C(=O)C(CC1CCCCC1)NCC(O)=O,-0.1
NC(=N)NCCCNC(=O)C1CCCCN1C(=O)C(CC1CCCCC1)NCC(O)=O,-0.1
CC(C)CC(NC(=O)C(NC(=O)C1CCCN1C(=O)C(N)C(C)C)C(C)C)C(O)=O,-1.91
CCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2,5.25
CCCCCCCCCCCCCC[N+]1=CC(C)=C(C)C=C1,2.93
CCCCCCCCCCCCCC[N+]1=CC=C(C)C=C1C,2.47
[I-].CCCCCCCCCCCCCC[n+]1cc(C)c(C)cc1,2.93
CC[N+](CC)(CC)CCC(O)(C1CCCCC1)C1=CC=CC=C1,1.17
[I-].CCCCCCCCCCCCCC[n+]1ccc(C)cc1C,2.47
[I-].CCCCCCCCCCCCCC[n+]1cc(C)cc(C)c1,2.9
CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.[Cl-],1.71
CCCCCCC1=CC=C(CCC[N+](C)(C)CCCCS([O-])(=O)=O)C=C1,1.64
CCC(C)C(NC(=O)CNC(=O)C1CCCN1C(=O)C(NC(C)=O)C(C)CC)C(N)=O,-1.69
CCCCCC(O)\C=C\C1C(O)CC(O)C1C\C=C\CCCC(=O)OC,3.07
CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)OC,3.07
OCC([NH3+])(CO)CO.CCCCC[C@@](O)(C)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)[O-],3.3
CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O,-3.0
CCCCCCCCCCCCCCCCCCCC(=O)OC,9.3
CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1,-3.1
c1c2cccc3ccc4cc5cccc6ccc1c(c56)c4c23,7.04
C[C@H](NC1=C2N=CNC2=NC=N1)C1=CC2=CC=CC(Cl)=C2C(=O)N1C1=CC=CC=C1,4.55
ClC1=CC(=CC=C1)C(=O)NC1=CC(NC(=O)\C=C\C2=CC=CC=C2)=CC=C1,5.53
OC1=C(C(=O)NC2=CC(Cl)=CC=C12)C1=CC=CC(NCC2=CC=CC=C2)=C1,4.47
COC(=O)N(c1ccc(cc1)OC(F)(F)F)C(=O)N1CO[C@]2(Cc3cc(Cl)ccc3C2=N1)C(=O)OC,4.65
COC(=O)N(C(=O)N1COC2(CC3=CC(Cl)=CC=C3C2=N1)C(=O)OC)C1=CC=C(OC(F)(F)F)C=C1,4.65
CCOC(=O)C(C1=C(O)C2=C(OC1=O)C=CC=C2)C1=C(O)C2=C(OC1=O)C=CC=C2,1.32
COC1=CC=CC(=C1)N1C(=O)C2=CC=CC=C2N=C1SCC1=CC(=O)N2C=CSC2=N1,3.56
O=C(NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NC(=O)C2=CC=CS2)C=C1)C1=CC=CS1,4.46
c1cc2C(=O)C(S(=O)(=O)c3ccccc3)=C(Nc4ccccc4)C(=O)c2cc1,3.38
FC1=C(F)C(F)=C(C(=O)NC2=CC=C(N3CCN(CC3)C(=O)C3=CC=CO3)C(Cl)=C2)C(F)=C1F,5.85
[O-][N+](=O)C1=CC(=CC=C1)C(=O)N(CC1=CC=CC=C1F)N1C(=O)C2=CC=CC=C2C1=O,4.47
[CH:7]1=[CH:8][C:9]2=[C:4]([CH:5]=[CH:6]1)[C:3]1=[C:12]([CH:11]=[CH:10]2)[CH:13]=[CH:14][C:15]2=[C:2]1[C:1]1=[C:18]([CH:19]=[CH:20][CH:21]=[CH:22]1)[CH:17]=[CH:16]2,7.11
c1cc2ccc3c(ccc4ccccc43)c2c2ccccc21,7.11
c1cc2c(ccc3c4ccccc4ccc23)c2ccccc21,7.11
[CH:9]1=[CH:10][C:11]2=[CH:12][C:13]3=[C:4]([CH:5]=[C:6]2[CH:7]=[CH:8]1)[C:3]1=[CH:2][C:1]2=[C:18]([CH:19]=[CH:20][CH:21]=[CH:22]2)[CH:17]=[C:16]1[CH:15]=[CH:14]3,6.81
[CH:16]1=[CH:17][C:18]2=[C:13]([CH:14]=[CH:15]1)[C:12]1=[C:21]([CH:20]=[CH:19]2)[C:22]2=[C:5]([CH:4]=[CH:3][CH:2]=[CH:1]2)[C:6]2=[C:11]1[CH:10]=[CH:9][CH:8]=[CH:7]2,7.11
c1c2c3ccc4ccccc4c3ccc2cc2ccccc21,7.11
c1c2c3ccccc3ccc2cc2cc3ccccc3cc21,6.81
c1c2cc3cc4ccccc4cc3cc2cc2ccccc21,7.11
CCCCCCCCCCCCCCCc1ccc(O)cc1O,8.29
CCCCCCCOc1ccccc1NC(=O)OC(C)CN(CC)CC,5.7
CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O,2.16
CC(C)CC(N)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(O)=O,-3.05
COC(C)C(O)(C(=O)OCC1=CCN2CC[C@H](OC(=O)C(\C)=C/C)[C@@H]12)C(C)(C)O,1.28
C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)OC)(C(C)(C)O)O,1.28
CC(C)(O)[C@@](O)([C@H](C)OC)C(=O)OCC1=CCN2CC[C@H](OC(=O)/C(/C)=C\C)[C@H]21,1.28
[CH3:1][O:2][C@H:3]([CH3:4])[C@:5]([OH:6])([C:7](=[O:8])[O:9][CH2:10][C:11]1=[CH:12][CH2:13][N:14]2[CH2:15][CH2:16][C@H:17]([O:18][C:19](=[O:20])[C:21](\[CH3:22])=[CH:23]\[CH3:24])[C@H:25]12)[C:26]([CH3:27])([CH3:28])[OH:29],1.28
COC(C)C(O)(C(=O)OCC1=CCN2CCC(OC(=O)C(\C)=C\C)C12)C(C)(C)O,1.28
COC(C)C(O)(C(=O)OCC1=CCN2CCC(OC(=O)C(C)=CC)C12)C(C)(C)O,1.28
c1ccccc1C(=O)OCC(=O)N(CCCCCC)CCCCCC,6.53
CC(C)C[C@H](N)C(\O)=N/[C@@H](CC(C)C)C(\O)=N/[C@@H](CC1=CC=C(O)C=C1)C(O)=O,-1.34
CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N,-1.34
CCCCCCCNC(=O)OC1=CC2=C(C=C1)N(C)[C@H]1N(C)CC[C@@]21C,4.82
CCC\C(=N/OCC)C1=C(O)CC2(CCC(CC(C)(C)C)CC2)OC1=O,5.3
CC(C)(C)C1CCC(CC1)(c1ccccc1)N1CCCCC1,6.67
CCCN(CCCCC(NC(C)=O)C(=O)NCc1ccccc1)C(=O)NCCCl,1.13
CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(O)CO,2.0
CC(C)C(C)C1=C(O)C(O)(C(CC=C(C)C)C1=O)C(=O)CC=C(C)C,2.53
CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C,3.28
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,4.22
CC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,4.22
C[C@@H]1CC[C@H]2[C@H]([C@@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C,1.8
C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C,1.08
[Cl-].CCCCCCCOC1=CC=CC=C1NC(=O)OCC[NH+]1CCCCC1,5.62
CCCCCCCOC1=CC=CC(=C1)NC(=O)OCCN2CCCCC2.Cl,5.53
CCCCCCCOC1=CC=C(C=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-],5.87
c1c(OCCCCCCC)cccc1NC(=O)OCCN2CCCCC2,5.53
CCCC(=NOCC)C2=C(O)CC1(CCC(CC1)CC(C)(C)C)OC2=O,5.3
C1COCCOCCOCOCCOC2=CC=CC=C2OCCOCCOCCO1,0.23
CCCCCCC(C)(C)C1=CC(=C(C=C1)[C@H]2CCC[C@H](C2)O)O,6.68
Oc1cc(C(C)(C)CCCCCC)ccc1C2CC(O)CCC2,6.68
CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1,0.17
CCC(C)C(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(O)=O,-0.04
CCC(C)C(N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(O)=O,-0.05
CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(N)CCCN=C(N)N)C(O)=O,-0.03
CC(C)CC(N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(O)=O,-0.12
CC(C)CC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(O)=O,-0.06
CCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(CC1=CC=CC=C1)C(O)=O,0.65
CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(N)CCCCN)C(O)=O,0.98
CC(C)CC(N)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(O)=O,1.14
O=C(NC1CCCCCC1)NS(=O)(=O)c2cnccc2NC3CCCCCCC3,5.35
O=C(NC1CCCCCCC1)NS(=O)(=O)c2cnccc2NC3CCCCCC3,5.34
CCCCCCCCOc1ccc(cc1)NC(=O)OCCN1CCOCC1,4.8
CCCCCOc1ccccc1NC(=O)OC2CCCCC2CN(C)C,5.46
c1c(COCCCCCC)cccc1NC(=O)OCCN2CCCCC2,4.97
c1cc(OCCCCCCC)ccc1NC(=O)OCCN2CCCCC2,5.87
CC12CC(O)C3(F)C(CCC4=CC(=O)CCC43C)C2CCC1(O)C(=O)CO,1.67
C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@H]3CC[C@@H](C(=O)CO)[C@@]3(C[C@@H](O)[C@@H]21)C=O,1.08
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H](O)C[C@]12C=O)C(=O)CO,1.08
CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,5.2
CN1CCCC[C@H]1CCN1C2=C(SC3=C1C=C(C=C3)S(C)(=O)=O)C=CC=C2,4.45
CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)(=O)=O,4.45
c1cc2c3ccccc3C(NC(=O)CN(CCC)CCC)c2cc1,4.61
Cc1cccc(C)c1NC(=O)c2cccc(CN3CCCCC3)c2,3.47
c1cc(CN2CCCCC2)ccc1C(=O)Nc3c(C)cccc3C,3.86
OC1CCN(CCCc2ccccc2COc3ccc(F)cc3)CC1,3.3
[H][C@@]12CCC[C@]1([H])C1=NN=C(CCN3CCN(CC3)C3=CC=CC(=C3)C(F)(F)F)N1C2,3.02
C[C@@H]1CC[C@H]2CC(=O)N([C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)CC5=CC=C(C=C5)Cl,4.32
C1CC(C)(OO2)OC3N(Cc5ccc(Cl)cc5)C(=O)CC4C23C1C(C)CC4,4.32
CCCCNC(=S)N(C)\N=C\C1=CC=C(OCC2=CC=C(Cl)C=C2)C(OC)=C1,6.8
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)C1=CC=CC=C1)C(O)=O,0.0
CCOC(=O)C1=C(C)NC(=C(C1c2cccc3OCOc23)C(=O)OC(C)C)C,4.71
CCN(C(=O)[C@@H](C)OC(=O)C1=CC(OC)=C(OC)C(OC)=C1)C1=CC=CC=C1,3.4
CC(=O)N[C@@H]1[C@@H](O)[C@@H]2OC(C)(C)OC[C@H]2O[C@@H]1OC1=C2C=CC=CC2=CC=C1,3.8
COC1=CC2CCC(NC(=O)C)C3=CC(=O)C(OC)=CC=C3C2C(=C1O)OC,0.47
CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2C2=CC=C(OC)C(=O)C=C21,1.37
CNC1CCC2=CC(OC)=C(OC)C(OC)=C2C2=CC=C(OC)C(=O)C=C12,1.37
COc1ccc2cc(CC(=O)OCC(=O)NC3CCCCC3)ccc2c1,3.99
C[N@+]1(CC2CC2)CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@]2(O)CCC4=O)=C35,2.2
CC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)c2ccccc2,2.87
[CH3:27][N:26]1[CH2:25][CH2:24][CH2:23][CH2:22][C@@H:21]1[CH2:20][CH2:19][N:18]1[C:1]2=[C:6]([S:7][C:8]3=[C:17]1[CH:16]=[C:11]([CH:10]=[CH:9]3)[S:12]([CH3:15])(=[O:13])=[O:14])[CH:5]=[CH:4][CH:3]=[CH:2]2,4.45
[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2,2.73
CSC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)NC[C@@H]1CCCO1)C1=CC=C(C)C=C1,4.3
OC1=C2NC(=O)SC2=C(CCNCCCS(=O)(=O)CCOCC2=CC=CC=C2)C=C1,1.15
CC(C)(C)C1CCC(CC2=C(O)C(=O)C3=C(C=CC=C3)C2=O)CC1,7.02
COC1=C(C)C(C)=C(C=CC(C)=CC=CC(C)=CC(O)=O)C(C)=C1,6.4
COC1=C(C)C(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C(O)=O)C(C)=C1,6.4
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OC,4.61
COC1=CC=C2C3CCC4(C)C(CCC4(O)C#C)C3CCC2=C1,4.6
Cn1nnnc1SCC2=C(N3C(SC2)C(NC(=O)Cc4csc(N)n4)C3=O)C(=O)OCOC(=O)C(C)(C)C,1.36
COc1ccccc1N2CCN(CC2)c4ccc(Nn3c(C)ccc3C)nn4,3.61
CC(C)(C)SC1=NC2=C(N=CN=C2N1[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P+](O4)([O-])OCC5=CC=CC=C5)O)N,2.05
CC(C)(C)Sc1[n]c2c(N)[n]c[n]c2[n]1C1OC2COP(=O)(OC2C1O)OCc1ccccc1,2.05
COC(=O)C(C)NP(=O)(OCC1OC(C=C1)N1C=C(C)C(=O)NC1=O)OC1=CC=C(OC)C=C1,1.09
COC(=O)C(C)NP(=O)(OCC1OC(C=C1)N1C=C(C)C(=O)NC1=O)OC1=CC=C(C)C=C1,1.19
[CH3:1][S:2][C:3]1=[CH:25][C:24]2=[C:6]([S:7][C:8]3=[C:13]([CH:12]=[CH:11][CH:10]=[CH:9]3)[N:14]2[CH2:15][CH2:16][C@H:17]2[CH2:18][CH2:19][CH2:20][CH2:21][N:22]2[CH3:23])[CH:5]=[CH:4]1,5.9
CSC1=CC2=C(SC3=CC=CC=C3N2CC[C@@H]2CCCCN2C)C=C1,5.9
CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1,5.9
CN1CCCC[C@@H]1CCN1C2=C(SC3=C1C=C(C=C3)[S@](C)=O)C=CC=C2,3.05
CN1CCCCC1CCN1C2=C(SC3=C1C=C(C=C3)S(C)=O)C=CC=C2,3.9
COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C,3.05
CCN(CC)C(=O)C1=C(C)C(C(=O)OC)=C(NC(=O)C2=CC(OC)=CC(OC)=C2)S1,5.47
[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C,4.27
c1cc(C2=NC=CN2)ccc1OCC(O)CNCCNC(=O)Nc3ccccc3,1.19
C[C@]12C[C@H](OC)[C@H]3[C@@H](CCc4cc(O)ccc43)[C@@H]1CC[C@@]2(O)C#C,3.01
COc1c(OC)c(OC)c2C3=CC=C(O)C(=O)C=C3C(NC(=O)C)CCc2c1,1.2
COC1=CC=C(C=C1Cl)S(=O)(=O)N(CC(=O)NC1=CC=CC(=C1)[N+]([O-])=O)C1CCCCC1,5.48
COC(=O)c2c(N1CCOCC1)c(cn2C(=O)N3CCOCC3)c4ccc(Cl)cc4,3.1
ClC1=CC(=CC=C1)N1CCN(CC1)C(=O)C1=CC(=CC=C1)S(=O)(=O)N1CCOCC1,4.34
CCC(C)(C)C(=O)OC1=C(C(=O)OC12CCCCC2)C3=C(C=C(C=C3)Cl)Cl,5.8
Cc1ccc(CC2=CN=C(NC2=O)NCCCCc2[n]cc(Br)cc2C)c[n]1,3.57
CS(=O)(=O)C1=CC=C(SCC(=O)OC2=CC=C(C=C2)C2CCCCC2)C(=C1)[N+]([O-])=O,6.08
CC(=O)N[C@H]1CCc2cc(OC)c(O)c(OC)c2C2=CC=C(OC)C(=O)C=C21,0.48
COC1=C(O)C(OC)=C2C(CCC(NC(C)=O)C3=CC(=O)C(OC)=CC=C23)=C1,0.48
CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)O)OC)OC)OC,1.2
COc1c(O)cc2CCC(NC(=O)C)C3=CC(=O)C(SC)=CC=C3c2c1OC,1.43
Cc1ccc(CC2=CN=C(NC2=O)NCCCCc2[n]cccc2OC)c[n]1,2.58
COc1ccc2CCC(NC(=O)C)c3cc(=O)c(OC)ccc3c2c1OC,1.02
CN1CC[C@]23[C@H]4OC5=C(OC(C)=O)C=CC(C[C@@H]1C2C=C[C@@H]4OC(C)=O)=C35,1.58
CN1CC[C@]23C4OC5=C(OC(C)=O)C=CC(C[C@@H]1[C@@H]2C=CC4OC(C)=O)=C35,1.58
CN1CC[C@]23[C@@H]4OC5=C2C(C[C@H]1[C@H]3C=C[C@H]4OC(C)=O)=CC=C5OC(C)=O,1.59
[H][C@@]12C=C[C@H](OC(C)=O)[C@@H]3OC4=C(OC(C)=O)C=CC5=C4[C@]13CCN(C)[C@@H]2C5,1.58
[CH3:1][N:2]1[CH2:3][CH2:4][C@:5]23[C@@H:6]4[O:7][C:8]5=[C:27]2[C:16]([CH2:17][C@H:18]1[C@H:19]3[CH:20]=[CH:21][C@@H:22]4[O:23][C:24]([CH3:25])=[O:26])=[CH:15][CH:14]=[C:9]5[O:10][C:11]([CH3:12])=[O:13],1.58
CN1CC[C@@]23[C@H]4OC5=C2C(C[C@@H]1[C@@H]3C=C[C@H]4OC(C)=O)=CC=C5OC(C)=O,1.59
CN1CCC23C4OC5=C(OC(C)=O)C=CC(CC1C2C=CC4OC(C)=O)=C35,1.58
COc1ccc2cc(CC(=O)OCC(=O)N(CC=C)CC=C)ccc2c1,3.67
NC(=O)C1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1,4.44
CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1,5.03
[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O,2.9
O=C(CCCC1=CC=CC=C1)C1=CCCC1C(=O)N1CCCC1C#N,2.4
COC1=CC=CN=C1CCCCNC1=NC(=O)C(CC2=CN=C(C)C=C2)=CN1,2.58
CC(N)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(O)=O,0.26
CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(C)=O,1.44
OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12,2.8
Oc1cc2CCC3C4CC(F)C(O)(C#C)C4(C)CC(OC)C3c2cc1,2.87
COc1c(OC)cccc1C(=O)NC2CCN(Cc3ccc(F)cc3)CC2,2.87
COc1ccccc1N1CCN(CCCC(=O)c2ccc(F)cc2)CC1,3.6
COC1=CC=CC=C1N1CCN(CC\C=C\C2=CC=C(F)C=C2)CC1,4.7
COc1ccccc1N2CCN(CCC=Cc3ccc(F)cc3)CC2,4.7
CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1,2.7
[O-]C(=O)COCC[NH+]1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1,1.7
C1=CC2=NN(C3CCCC3)N=C2C=C1NC(=O)c4cc(OC)c(OC)c(OC)c4,3.87
CCCCC(=O)OC(C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)C)c3ccccc3,2.23
CCCS(=O)(=O)C1=C2C=NC=CN2C(C(=O)C2=CC=C(C)C=C2)=C1S(=O)(=O)CCC,3.93
CC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2C2=CC=C(N)C(=O)C=C21,0.3
COC1=C(OC)C(OC)=C2C(CCC(NC(C)=O)C3=CC(=O)C(N)=CC=C23)=C1,0.3
C[C@@H](CCC1=CC=CC=C1)NC(=O)C(=O)NC[C@@H]1COC2=CC=CC=C2O1,4.8
C1CO[C@H]2CC(=O)N3[C@H]4[C@H]2[C@@H]5C1CN6CC[C@]4([C@@H]6C5)C7=CC=CC=C73,1.62
O=C(N(c(c(C1(C(N(C2)CC(C3C4C5OC6)C6)C3)C2)ccc7)c7)C14)C5,1.62
COC1CC2(C)C(CCC2(O)C#C)C2CCC3=C(C=CC(O)=C3)C12,3.01
CC12CC(=O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)CO,1.46
[H:21][C@:16]1([CH2:22][CH2:23][C@:24]2([H:25])[C@:26]3([H:27])[CH2:28][CH2:29][C:30]4=[CH:31][C:2](=[O:1])[CH2:3][CH2:4][C@@:5]4([CH3:6])[C@@:7]3([H:8])[C@@:9]([H:11])([OH:10])[CH2:12][C@:13]12[CH:14]=[O:15])[C:17](=[O:18])[CH2:19][OH:20],1.08
c1ccccc1CC(=O)NCCNCC(O)COCCOc2ccccc2,0.75
CCCCS\C(SCC1=CC=C(C=C1)C(C)(C)C)=N\C1=CC=CN=C1,7.0
[CH3:13][CH2:12][CH2:11][CH2:10][S:9]\[C:8]([S:14][CH2:15][C:16]1=[CH:25][CH:24]=[C:19]([CH:18]=[CH:17]1)[C:20]([CH3:21])([CH3:22])[CH3:23])=[N:7]/[C:6]1=[CH:1][N:2]=[CH:3][CH:4]=[CH:5]1,7.0
c1ncccc1N=C(SCCCC)SCc2ccc(C(C)(C)C)cc2,7.0
CCOC(=O)C1=C(C=CC(=C1)NC(=O)C2=CC=CS2)OCC(CNC(C)(C)C)O,2.79
COC1=CC(=CC(OC)=C1OC)C(=O)NCC1=CC=C(OCCN(C)C)C=C1,2.29
C[C@@H](C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(=O)O)N[C@@H](CCC3=CC=CC=C3)C(=O)O,0.22
c1ccccc1CCC(C(=O)O)NC(C)C(=O)N2C3CCCC3CC2C(=O)O,0.22
CC1=CC=C(C(C)=C1)S(=O)(=O)N1CCCN(CC1)S(=O)(=O)C1=CC=C(C)C=C1C,5.01
CCC(=O)C1=CC(NC(=O)C2=CC=CS2)=CC=C1OCC(O)CNC(C)(C)C,2.79
CC[C@@H]([C@@H](CC1=CN=CN1C)COC(=O)C)C(=O)OCC2=CC=C(C=C2)C,3.31
CCCN(CCC)C(=O)COC(=O)Cc1ccc2cc(OC)ccc2c1,4.04
CCC(C(COC(C)=O)CC1=CN=CN1C)C(=O)OCC1=CC=C(C)C=C1,3.31
CCCC(=O)OC[C@H](CC1=CN=CN1)[C@H](CC)C(=O)OCC2=CC=CC=C2,3.78
c1ccccc1CC(=O)NCCNCC(O)COCCc2ccccc2,1.24
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)N,1.41
OC1CCN(CCCc2ccccc2CSc3ccccc3)CC1,3.85
OC1CCN(CCCc2ccc(CSc3ccccc3)cc2)CC1,3.67
CCOC(=O)C1=C(C)NC(=C(C1c2cc(OC)c(OC)c(OC)c2)C(=O)OC)C,3.39
CCOC1=CC(=CC(OCC)=C1OCC)C(=O)NC1=CC=C(OC)C(OC)=C1,4.11
CC(=C)CSC1=NN=C(N1C1CCCC1)C1=CC=CC(=C1)S(=O)(=O)N1CCOCC1,4.73
COC(=O)C1=C(NC(=O)CN2N=C(C)C(=C2C)[N+]([O-])=O)SC2=C1CC[C@@H](C2)C(C)(C)C,6.53
[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@@]12C,3.4
CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C,3.7
CC12CCC(=O)C=C1CCC1C3CC[C@H](C(=O)CO)C33CC(OC3O)[C@H]21,1.08
CC12CCC(=O)C=C1CCC1C3CCC(C(=O)CO)C33CC(OC3O)C21,1.08
CC12CC(=O)C3C(CCC4=CC(=O)CCC34C)C1CC[C@]2(O)C(=O)CO,1.47
C[C@@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]34C)[C@H]1CC[C@@]2(O)C(=O)CO,1.47
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,1.47
[H:23][C@:22]12[CH2:21][CH2:20][C@@:14]([OH:19])([C:15](=[O:16])[CH2:17][OH:18])[C@@:12]1([CH3:13])[CH2:11][C:9](=[O:10])[C@:7]1([H:8])[C@@H:24]2[CH2:25][CH2:26][C:27]2=[CH:28][C:2](=[O:1])[CH2:3][CH2:4][C@@:5]12[CH3:6],1.47
CC12CC(=O)C3C(CCC4=CC(=O)CCC34C)C1CCC2(O)C(=O)CO,1.47
CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CC[C@]2(O)C(=O)CO,1.62
C[C@@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]34C)[C@H]1CC[C@@]2(O)C(=O)CO,1.62
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,1.62
[H:25][C@:24]12[CH2:23][CH2:22][C@:16]([OH:17])([C:18](=[O:19])[CH2:20][OH:21])[C@:14]1([CH3:15])[CH2:13][C@H:11]([OH:12])[C@@H:10]1[C@@:26]2([H:27])[CH2:28][CH2:1][C:2]2=[CH:3][C:4](=[O:5])[CH:6]=[CH:7][C@:8]12[CH3:9],1.62
CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)CO,1.62
CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C/C=C\C=C)=C2C)C1(C)C,5.9
CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\C=C\C=C)=C2C)C1(C)C,5.9
CC(C)=CC1C(C(=O)OC2CC(=O)C(C\C=C\C=C)=C2C)C1(C)C,5.9
CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=CC=C)=C2C)C1(C)C,5.9
[CH3:17][C@@:16]12[CH2:18][CH2:19][C@H:20]3[C@H:8]([CH2:7][CH2:6][C:5]4=[CH:4][C:2](=[O:3])[CH2:1][CH2:23][C@@:21]34[CH3:22])[CH:9]1[CH2:10][CH2:11][C@:12]2([OH:13])[C:14]#[CH:15],3.11
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C#C,3.11
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H],3.8
O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5,1.4
COc1ccc2cc(CC(=O)OCC(=O)N(C(C)C)C(C)C)ccc2c1,3.89
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,1.46
CC12CC(=O)C3(F)C(CCC4=CC(=O)CCC34C)C1CCC2(O)C(=O)CO,1.37
CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2CC3=CN(C)C4=CC=CC(=C34)C2=C1,1.95
[I-].COC1=CC2=C(C=CN=C2C=C1)[C@H](O)[C@H]1CC2CC[N+]1(C)C[C@@H]2C=C,-1.31
[H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,1.16
[H:23][C@:21]1([OH:22])[CH2:24][C@:25]2([H:26])[C@H:27]3[CH2:28][CH2:29][C:30]4=[CH:31][C:2](=[O:1])[CH:3]=[CH:4][C@@:5]4([CH3:6])[C@:7]3([F:8])[C@@:9]([H:11])([OH:10])[CH2:12][C@:13]2([CH3:14])[C@@:15]1([OH:20])[C:16](=[O:17])[CH2:18][OH:19],1.16
CC12CC(O)C3(F)C(CCC4=CC(=O)C=CC34C)C1CC(O)C2(O)C(=O)CO,1.16
CC12CC(=O)C3C(CC(F)C4=CC(=O)CCC34C)C1CCC2(O)C(=O)CO,1.37
CC12CC(O)C3C(CC(F)C4=CC(=O)C=CC34C)C1CCC2(O)C(=O)CO,1.51
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2(C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)F,1.37
C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@@]43C)F)O,1.51
c1ccccc1C(OC(=O)CC)C(=O)NC2(C3)CC(C4)CC(CC34)C2,3.72
CC12CC(O)C3(F)C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)CO,1.51
COc1ccccc1N2CCN(CCCC(O)c3ccc(F)cc3)CC2,3.4
COc1ccccc1N2CCN(CCCCc3ccc(F)cc3)CC2,4.8
OCCOCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1,3.55
OCCOCCN1CCN(CC1)[C@@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1,3.55
OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,2.7
CC12CC(=O)C3C(CCC4=CC(=O)C=CC34C)C1CC[C@]2(O)C(=O)CO,1.46
[CH3:12][C@@:11]12[CH2:10][C:8](=[O:9])[C@@H:7]3[C@@H:22]([CH2:23][CH2:24][C:25]4=[CH:26][C:2](=[O:1])[CH:3]=[CH:4][C@:5]34[CH3:6])[C@@H:21]1[CH2:20][CH2:19][C@@:13]2([OH:18])[C:14](=[O:15])[CH2:16][OH:17],1.46
C[C@@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]34C)[C@H]1CC[C@@]2(O)C(=O)CO,1.47
[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO,1.5
CC(C)NCC(O)COc1c2N(C(=O)c3cnccc3)CCCc2ccc1,1.63
[CH3:1][CH:2]([CH3:3])[NH:4][CH2:5][C@@H:6]([OH:7])[CH2:8][O:9][C:10]1=[CH:27][CH:26]=[CH:25][C:24]2=[C:11]1[N:12]([CH2:21][CH2:22][CH2:23]2)[C:13](=[O:14])[C:15]1=[CH:20][CH:19]=[CH:18][N:17]=[CH:16]1,1.63
OC1=C2NC(=O)SC2=C(CCNCCSCCCOCCC2=CC=CC=N2)C=C1,1.75
[CH3:25][CH2:24][CH2:23][NH:22][CH2:21][C@@H:19]([OH:20])[CH2:18][O:17][C:16]1=[C:11]([CH:12]=[CH:13][CH:14]=[CH:15]1)[C:9](=[O:10])[CH2:8][CH2:7][C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]1,4.63
CCCNCC(O)COC1=C(C=CC=C1)C(=O)CCC1=CC=CC=C1,3.2
OC1CCN(CCCc2ccccc2COc3ccccc3)CC1,3.21
OC(CCCN1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1,4.3
[CH3:1][CH2:2][C:3](=[O:4])[C:5]([CH2:6][C@@H:7]([CH3:8])[N:9]([CH3:10])[CH3:11])([C:12]1=[CH:17][CH:16]=[CH:15][CH:14]=[CH:13]1)[C:18]1=[CH:23][CH:22]=[CH:21][CH:20]=[CH:19]1,3.93
CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,3.93
CON=C(C(=O)NC3C2SCC=C(C(C)OC(=O)OC1CCCCC1)N2C3=O)c4csc(N)n4,2.52
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CCC(C)C(NC(=O)C(N)CC(O)=O)C(=O)NC(CC1=CC=CC=C1)C(O)=O,0.61
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[I-].CCCCCCCCCCCC[n+]1cc(C)c(C)cc1,1.75
[H:6][C@:5]12[CH2:4][CH2:3][C:2](=[O:1])[C@@:24]1([CH3:25])[CH2:23][CH2:22][C@:20]1([H:21])[C@:7]2([H:8])[CH2:9][CH2:10][C@:11]2([H:12])[CH2:13][C:14](=[O:15])[CH2:16][CH2:17][C@:18]12[CH3:19],3.6
c1cc(NC(=O)N(C)C)cc(Cl)c1C(=O)OC(CC(C)C)CC(C)C,5.15
CC(C)CC(C)CC(C)OC(=O)c1ccc(NC(=O)N(C)C)cc1Cl,5.15
CC(C)C1=C(O)C(O)(C(CC=C(C)C)C1=O)C(=O)CC=C(C)C,2.05
C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C)O,2.99
CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC12C,2.99
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@]([H])(O)CC[C@]12C,3.23
[CH3:15][C@@:14]12[CH2:16][CH2:17][C@@H:18]3[C@@H:8]([CH2:7][CH:6]=[C:5]4[CH2:4][C@@H:2]([OH:3])[CH2:1][CH2:21][C@@:19]34[CH3:20])[C@@H:9]1[CH2:10][CH2:11][C:12]2=[O:13],3.23
CC12CCC3C(CC=C4CC(O)CCC34C)C1CCC2=O,3.23
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CCC2=O,3.6
C1CC2C3CCC4CC(=O)CCC4(C)C3CCC2(C)C1=O,3.6
CC(C)C[C@@H](C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C,0.6
[H:15][C@@:13]1([OH:14])[CH2:16][CH2:17][C@:18]2([H:19])[CH:20]3[CH2:21][CH2:22][C:23]4=[CH:24][C:2](=[O:1])[CH2:3][CH2:4][C@:5]4([CH3:6])[C@:7]3([H:8])[CH2:9][CH2:10][C@:11]12[CH3:12],3.32
C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]34C)[C@H]1CC[C@H]2O,3.32
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,3.32
C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]34C)[C@H]1CC[C@H]2O,3.31
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@H]2O,3.32
CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2O,3.32
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CC[C@H](C)[C@@H](C(=O)NCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C,0.34
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CC(C)CC(NC(=O)C(CC(O)=O)NC(=O)C(N)CC1=CC=CC=C1)C(O)=O,0.39
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CC[C@@H]([C@@H](CC1=CN=CN1C)CO)C(=O)OCC2=CC=CC=C2C,2.42
C1CCCCC1N(Sc1[n]c2ccccc2[s]1)C1CCCCC1,4.8
C[C@H]1C[C@@H](CC(C)(C)C1)NC(=S)NCC1=CSC2=CC=CC=C12,6.21
[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC,4.0
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C1=CN=CN1C(=O)OC(C(C)(C)C)COc2ccc(OCCC)cc2,4.1
C1=CN=CN1C(=O)OC(C(C)(C)C)COc2ccc(OC(C)C)cc2,4.08
C1=CN=CN1C(=S)OC(C(C)(C)C)COc2ccc(OCCC)cc2,5.03
C1=CN=CN1C(=O)OC(C(C)(C)C)COc2ccc(CCC)cc2,4.73
CN1C=NC=C1CC(CO)C(CC)C(=O)OC(C)c2ccccc2,2.23
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CC[C@@H]([C@@H](CC1=CN=CN1C)CO)C(=O)OCC2=CC=C(C=C2)C,2.46
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CC[C@@H]([C@@H](CC1=CN=CN1C)CO)C(=O)OCCC2=CC=CC=C2,2.31
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C1=CN=CN1C(=O)OC(C(C)(C)C)COc2ccc(C(C)C)cc2,4.77
C1=CN=CN1C(=S)OC(C(C)(C)C)COc2ccc(CCC)cc2,5.77
C1=CN=CN1C(=S)OC(C(C)(C)C)COc2ccc(C(C)C)cc2,5.21
O=C(CCCC1=CC=CC=C1)N1CCCC1C(=O)N1CCCC1,1.8
CCC1C(O)N2CCC34C(C2CC1C3O)N(C)C1=CC=CC=C41,1.81
CC(=O)NC(CCCCNC(=O)NCC#C)C(=O)NCc1ccccc1,0.23
CC(C)C(NC(=O)C(C)NC(=O)C(N)CC1=CNC2=CC=CC=C12)C(O)=O,0.36
CCC(C)C(NC(=O)C(N)CC1=CNC2=CC=CC=C12)C(=O)NCC(O)=O,0.62
CCN1C2=C(NC(=N2)C2=CC=C(C=C2)S(=O)(=O)NCCN(C)C)C(=O)N(CC)C1=O,2.57
CCCCC(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)F)OC(=O)CCCC,2.72
O1C(COC(=O)CCCC)C(OC(=O)CCCC)CC1N2C(=O)NC(=O)C(F)=C2,2.72
[CH3:1][C:2]([CH3:3])([CH3:4])[C:5]1=[CH:24][CH:23]=[C:8]([O:9][C@@H:10]2[CH2:11][CH2:12][CH2:13][CH2:14][C@H:15]2[O:16][S@@:17](=[O:18])[O:19][CH2:20][C:21]#[CH:22])[CH:7]=[CH:6]1,5.0
CCCCCC1=CC(=C2C=C(C=CC(OC)=C12)C(C)C)S(=O)(=O)O[Na],0.2
CC(C)=C[C@@H]1[C@@H](C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C,4.7
[CH3:21][C:20]([CH3:22])=[CH:19][C@@H:18]1[C@H:14]([C:2](=[O:1])[O:3][C@@H:4]2[CH2:13][C:7](=[O:8])[C:6]([CH2:9][CH:10]=[CH2:11])=[C:5]2[CH3:12])[C:15]1([CH3:16])[CH3:17],4.78
[CH3:1][C:2]([CH3:3])=[CH:4][C@H:5]1[C@H:6]([C:7](=[O:8])[O:9][C@@H:10]2[CH2:11][C:12](=[O:13])[C:14]([CH2:17][CH:18]=[CH2:19])=[C:15]2[CH3:16])[C:20]1([CH3:21])[CH3:22],4.78
CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C,4.78
CCOc2cccc(COC(=O)C1C(C=C(C)C)C1(C)C)c2,5.87
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O)OC,2.72
Oc1cc2CCC3C4CCC(O)C4(C)CC(OC)C3c2cc1,2.72
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C,2.66
CCc2cccc(COC(=O)C1C(C=C(C)C)C1(C)C)c2,6.51
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,2.75
[CH3:15][C@@:14]12[CH2:16][CH2:17][C@@H:18]3[C@@H:8]([CH2:7][CH2:6][C:5]4=[CH:4][C:2](=[O:3])[CH2:1][CH2:21][C@@:19]34[CH3:20])[C@H:9]1[CH2:10][CH2:11][C:12]2=[O:13],2.75
CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2=O,2.75
CCOC(=O)N1C=C(N=C1)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N)NC(=O)[C@@H]3CCC(=O)N3,-1.3
C1CC(=O)NC1C(=O)NC(CC2=CN(C(=O)OCC)C=N2)C(=O)N3CCCC3C(=O)N,-1.3
CCN1c2[nH]c(nc2C(=O)N(CC)C1=O)C1=CC=C(C=C1)S(=O)(=O)NCCN(C)C,2.57
CCC(=O)N(C1CCN(CCCCCF)CC1)c2ccccc2,2.74
CCOC(=O)CCCCCCCCC(C)C1=CC=CC=C1I,7.7
CC(CC2)(C)CCC2(c3ccccc3)N1CCCCC1,6.39
c1ccccc1C(C)CCCCCCCCCCC,8.77
CCCCCCCCCCCCCc1cccc(O)c1,8.84
CCCCCCCCCCCCCc1ccc(O)cc1,8.2
CCC(C)C(NC(C)=O)C(=O)NC(CC1=CNC=N1)C(=O)NC(C(C)C)C(N)=O,-0.24
[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O,2.6
CCN(CC)CCCCCCC(=O)Nc1c(C)cccc1C,3.48
c1ccccc1C(CCCC)CCCCCCCC,8.56
c1ccccc1C(CCCCC)CCCCCCC,8.56
c1ccccc1C(CCC)CCCCCCCCC,8.62
c1ccccc1C(CC)CCCCCCCCCC,8.65
CCCCCCCCCCCCCc1ccccc1,9.36
CC12CCC3C(CC=C4CC(O)CCC34C)C2CCC1O,3.55
CCCCCN1[C@H]2[C@]34[C@@H](CC[C@H]([C@@H]3CC[C@](O2)(OO4)C)C)CC1=O,4.24
C1CC(C)(OO2)OC3N(CCCCC)C(=O)CC4C23C1C(C)CC4,4.24
C[C@@H]1CC[C@H]2CC(=O)N([C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)CCC(C)C,4.16
C1CC(C)(OO2)OC3N(CCC(C)C)C(=O)CC4C23C1C(C)CC4,4.16
CCCc1cc2OCOc2cc1COCCOCCOCCCC,4.75
[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)OC[C@]12C,4.2
CCCCC(C)(C)C1=CC(=C(C=C1)[C@H]2CCC[C@H](C2)O)O,5.43
CCCCC(C)(C)c1cc(O)c(cc1)C1CC(O)CCC1,5.43
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O,3.55
CCCCCCCCCCCCCc1c(O)cccc1,8.61
CC12CCC3C(CCC4CC(O)CCC34C)C1CCC2O,4.16
[H:17][C@@:15]1([OH:16])[CH2:18][CH2:19][C@:20]2([H:21])[C@:22]3([H:23])[CH2:24][CH2:25][C@H:26]4[CH2:1][C@:2]([H:4])([OH:3])[CH2:5][CH2:6][C@@:7]4([CH3:8])[C@:9]3([H:10])[CH2:11][CH2:12][C@:13]12[CH3:14],4.16
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,4.16
[I-].CCCCCCCCCCCC[n+]1cc(C)cc(C)c1,1.91
[Br-].CCCCCCCCCCCCCC[n+]1ccccc1,1.32
c1c(OC)c(OC)c(OC)cc1S(=O)(=O)CCN(CCCC)CCCC,3.55
CC(C)COCCOCC1=CC=C(OC[C@@H](O)CNC(C)C)C=C1,2.15
CCCCC1=CC=C(CCC[N+](C)(C)CCCCS([O-])(=O)=O)C=C1,0.3
CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1,4.178
CC(C)C(NC(=O)CNC(=O)C1CCCN1C(=O)C(NC(C)=O)C(C)C)C(N)=O,-2.83
CCCCCCCNc1ns(=O)nc1NCCSCc2ccc(CN(C)C)o2,3.91
O=P(N1CC1(C)C)(N2CC2(C)C)NC(=O)NC34CC(C5)CC(C4)CC5C3,1.98
[Na+].CCCCCCCCCCCCCC1=CC=CC(=C1)S([O-])(=O)=O,2.52
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC,6.29
[CH3:21][CH2:20]\[CH:19]=[CH:18]/[CH2:17]\[CH:16]=[CH:15]/[CH2:14]\[CH:13]=[CH:12]\[CH2:11][CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][CH2:5][C:2](=[O:1])[O:3][CH3:4],6.29
CC\C=C\C\C=C\C\C=C/CCCCCCCC(=O)OC,6.29
CC\C=C\C\C=C\C\C=C\CCCCCCCC(=O)OC,6.29
CCC=CCC=CCC=CCCCCCCCC(=O)OC,6.29
CCCCCCCCCCCCCc1cccc(O)c1O,7.75
CCCCCCCCCCCCCc1c(O)cc(O)cc1,6.84
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O,4.16
[H:17][C@@:15]1([OH:16])[CH2:18][CH2:19][C@:20]2([H:21])[C@:22]3([H:23])[CH2:24][CH2:25][C@@:26]4([H:27])[CH2:1][C@@:2]([H:3])([OH:4])[CH2:5][CH2:6][C@@:7]4([CH3:8])[C@:9]3([H:10])[CH2:11][CH2:12][C@:13]12[CH3:14],4.16
[CH3:1][C@:2]12[CH2:3][CH2:4][C@@H:5]3[C@@H:6]([CH2:7][CH:8]=[C:9]4[CH2:10][C@H:11]([OH:12])[CH2:13][CH2:14][C@@:15]34[CH3:16])[C@H:17]1[CH2:18][CH2:19][C@H:20]2[OH:21],3.55
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O,3.69
CCCCC(O)C(CCCCOc1cccc(C)c1)n2cncn2,3.6
Cc1ccc2OCC(NC(=O)CN(CCCC)CCCC)c2c1,4.43
CCCOc1ccccc1NC(=O)OC2CCCCC2CN(C)C,4.44
CCCCCOc1ccccc1NC(=O)OCCN2CCCCC2,4.97
C1CCCCN1CCOC(=O)Nc2ccccc2COCCCC,3.94
C1CCCCN1CCOC(=O)Nc2cc(COCCCC)ccc2,3.73
CC(C)C(=O)NCCNCC(O)COC1c2ccccc2CCC1,1.99
CCCCCOC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCC2.[Cl-],4.97
Cl.CCCCCOC1=CC=CC=C1NC(=O)OCCN1CCCCC1,4.97
CCCCCOC1=CC=C(C=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-],5.31
CCCCCOC1=CC=CC(=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-],5.5
CNCC(O)C1=CC(OC(=O)C(C)(C)C)=C(OC(=O)C(C)(C)C)C=C1,1.7
[CH3:15][C@@:14]12[CH2:16][CH2:17][C@@H:18]3[C@H:8]([CH2:7][CH2:6][C@H:5]4[CH2:4][C@@H:2]([OH:3])[CH2:1][CH2:21][C@@:19]34[CH3:20])[C@@H:9]1[CH2:10][CH2:11][C:12]2=[O:13],3.69
CC(C)C(=O)OC(CNC(C)C)COc1ccccc1OCC=C,3.77
CCCC(=O)OC(CNC(C)C)COc1ccccc1OCC=C,3.95
CC(C)NCC(O)COC1=CC=CC=C1C1CC2CCC1C2,4.17
OC(CCN1CCCCC1)(C1CCCC1)C1=CC=CC=C1,4.0
CCCN(CCCC(NC(=O)C)C(=O)NCc1ccccc1)C(=O)N(C)N=O,1.61
CCC(C)C(NC(=O)C(N)Cc1ccccc1)C(=O)NC(C(C)O)C(O)=O,-1.95
CCC(C)C(NC(=O)C([NH3+])CC1=CC=CC=C1)C(=O)NC(C(C)O)C([O-])=O,-1.95
CCCCN1CCCC1CNC(=O)c2cc(cc3CC(C)Oc23)S(N)(=O)=O,2.8
CCOC(=O)N1CCN(CC1)C(=O)C1=NOC2=C1C[C@H](CC2)C(C)(C)C,4.52
C1Oc2cc(OC)ccc2C1NC(=O)CN(CCCC)CCCC,4.24
CCCCCCOc1cccc(c1)NC(=O)OCCN1CCOCC1,4.73
CCCCCCOc1ccc(cc1)NC(=O)OCCN1CCOCC1,4.51
CCCCCCOc1ccccc1NC(=O)OCCN1CCOCC1,4.24
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CCC2=O,3.69
[CH3:21][C@@:5]12[CH2:6][CH2:7][C@H:8]3[C@H:18]([CH2:19][CH2:20][C@@H:14]4[CH2:15][C@@H:12]([OH:13])[CH2:11][CH2:10][C@:9]34[CH3:16])[C@H:17]1[CH2:4][CH2:3][C:2]2=[O:1],3.69
[CH3:15][C@@:14]12[CH2:16][CH2:17][C@@H:18]3[C@H:8]([CH2:7][CH2:6][C@H:5]4[CH2:4][C@H:2]([OH:3])[CH2:1][CH2:21][C@@:19]34[CH3:20])[C@@H:9]1[CH2:10][CH2:11][C:12]2=[O:13],3.69
C[C@@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@H]1CCC2=O,3.69
CC12CCC3C(CCC4CC(O)CCC34C)C1CCC2=O,3.69
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C,3.55
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O,3.55
CC12CCC3C(CCC4CC(=O)CCC34C)C1CCC2O,3.55
CC(NC(=O)C1CCCN1C(=O)CNC(=O)CNC(=O)C1CCCN1C(=O)CN)C(O)=O,-4.125
[H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C,1.25
CC(O)C(NC(=O)C(CCCCN)NC(=O)C(N)CC1=CC=C(O)C=C1)C(O)=O,-4.3
CC(O)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(N)CCCCN)C(O)=O,-5.25
O=C(NS(=O)(=O)c1cnccc1NC2CCCCCCC2)N3CCCCC3,4.55
O=C(NS(=O)(=O)c1cnccc1NC2CCCCCC2)N3CCCCCC3,4.43
O=C(NC1CCCCC1)NS(=O)(=O)c2cnccc2NC3CCCCCC3,4.59
O=C(NC1CCCCCC1)NS(=O)(=O)c2cnccc2NC3CCCCC3,4.62
CCCN(CCCC(NC(=O)C)C(=O)NCc1ccccc1)C(=O)NC,1.47
O=S(=O)(NC(=S)NC1CCCCC1)c2cnccc2NC3CCCCCC3,4.71
O=S(=O)(NC(=S)N1CCCCC1)c2cnccc2NC3CCCCCCC3,4.5
CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NC(CO)CO)=C(I)C(C(=O)NC(CO)CO)=C1I,-2.8
CC(=O)N(C[C@H](CO)O)C1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)I)N([C@H](CO)O)C(=O)C)I,-2.8
CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NC(CO)CO)=C(I)C(N(C(O)CO)C(C)=O)=C1I,-2.8
COc1ccccc1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,2.04
COC12C3NC3CN1C1=C(C2COC(N)=O)C(=O)C(NC2=N[S]=C(C)C2)=C(C)C1=O,-0.3
CCN(CC)CCS\C(=N/O)C1=NC(=NO1)C1=CC=CC2=C1C=CC=C2,3.87
CCN(CC)CCSC(=NO)c1nc(c2cccc3ccccc23)no1,3.87
CCN(CC)CCSC(N=O)C1=NC(=NO1)C1=C2C=CC=CC2=CC=C1,3.87
CN(CCO)S(=O)(=O)C1=CC=C2C(OC(=O)C3=CC(=CC=C23)S(=O)(=O)N(C)CCO)=C1,3.2
OCC(CO)(CO)NOC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,-0.59
c1c2ccc(OC)cc2ccc1C(C)C(=O)OCC(=O)N(C)CC(=O)N,1.37
c1c(OC)cccc1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,2.56
c1cc(OC)ccc1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,2.56
CSc1ccccc1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,2.6
CC1=CC=C(C=C1)C(=CCN1CCCC1)C1=NC=CC=C1,3.92
Cc1cc(ccc1)C(=O)N(NC(=O)c1ccccc1)C(C)(C)C,2.79
Cc1ccccc1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,2.75
c1cc(C)ccc1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,2.99
c1ccc2c3ccccc3C(NC(=O)CN(CC)CC)c2c1,3.64
O[C@H](C1CC2CCN1CC2C=C)C1=CC=NC2=C1C=CC=C2,2.68
C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1cc[n]c2ccccc21,2.68
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=CC=NC4=CC=CC=C34)O,2.82
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O,2.68
CC1=CC=C(C=C1)C(=C\CN1CCCC1)\C1=NC=CC=C1,3.92
CN1CCN(Cc2cc(ccc2)C(=O)OC[n]2[n]cc3c2N=CNC3=O)CC1,1.49
c1cc(CN2CCN(C)CC2)ccc1C(=O)OCn3c4N=CNC(=O)c4cn3,1.47
CC(C)(C)C(=O)OCOC(=O)C1=C(CSc2nncs2)CSC3C(NC(=O)Cn4cnnn4)C(=O)N31,1.45
C[C@H](CO)NC(=O)[C@H]1CN(C)[C@H]2CC3=CNC4=C3C(=CC=C4)C2=C1,1.67
[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO,0.9
COC1=CC=C(C=C1)[C@@H](C)N1C(C)=C2C(=C1C)C(C)=NN=C2C,3.43
[CH3:1][N:2](\[CH:3]=[N:4]\[C:5]1=[C:11]([CH3:12])[CH:10]=[C:8]([CH3:9])[CH:7]=[CH:6]1)\[CH:13]=[N:14]/[C:15]1=[C:21]([CH3:22])[CH:20]=[C:18]([CH3:19])[CH:17]=[CH:16]1,5.5
CN(/C=N/c1ccc(C)cc1C)/C=N/c1ccc(C)cc1C,5.5
CN(C=NC1=CC=C(C)C=C1C)C=NC1=CC=C(C)C=C1C,5.5
COc1ccc(F)cc1CNC2CCCNC2c3ccccc3,3.5
CCN(CCCN1c2ccccc2Sc2ccc(Cl)cc12)CC,6.46
c1cc(Cl)ccc1C2C(=O)N(CC(=O)CCN3CCCCC3)C(=O)C2,2.23
CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,5.19
COc1ccc(Br)cc1CNC2CCCNC2c3ccccc3,4.2
[CH3:25][C@@:24]12[C@@H:5]3[C@@H:6]([C:16]([OH:18])=[O:17])[C@:7]45[CH2:15][C:11](=[CH2:12])[C@:9]([OH:10])([CH2:8]4)[CH2:13][CH2:14][C@@H:19]5[C@@:4]3([O:3][C:2]1=[O:1])[CH:20]=[CH:21][C@@H:22]2[OH:23],0.24
C[C@]12[C@@H]3[C@@H](C(O)=O)[C@]45CC(=C)[C@@](O)(C4)CC[C@@H]5[C@@]3(OC1=O)C=C[C@H]2O,0.24
C[C@]12[C@H]3[C@H](C(O)=O)[C@@]45C[C@@](O)(CC[C@H]4[C@@]3(C=C[C@@H]1O)OC2=O)C(=C)C5,0.24
CC12C3C(C(O)=O)C45CC(=C)C(O)(C4)CCC5C3(OC1=O)C=CC2O,0.24
COc2cc(OC)c1CC(O)C(Oc1c2)c3ccc(OC)c(OC)c3,3.1
COc2ccc1cc(ccc1c2)C(C)C(=O)OCCCOC(C)=O,3.3
CCC(=O)C(CS(=O)(=O)c1ccc(C)cc1)c2ccc(OC)cc2,2.47
CCC(=O)C(CS(=O)(=O)c1ccc(C)cc1)c2ccc(C)cc2,3.3
CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1,3.92
COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1,2.6
CC(C)NCC(O)COC1=CC=C(C=C1)C1=NC=C(N1)C1=CC=CS1,3.2
CC(=O)C1=CC=C(C=C1NC(=O)C1=CC=CC=C1)C(C)(C)C,5.13
COC(=O)C(\C)=C/C1C(C(=O)OCC2=CC(=CC=C2)C#N)C1(C)C,3.83
COC(=O)C(\C)=C\C1C(C(=O)OCC2=CC=CC(=C2)C#N)C1(C)C,3.83
COC(=O)C(C)=CC2C(C(=O)OCc1cccc(C#N)c1)C2(C)C,3.83
CN1CC[C@]23[C@@H]4OC5=C2C(C[C@H]1[C@H]3C=C[C@H]4OC(C)=O)=CC=C5O,1.55
CN1CC[C@@]23[C@H]4OC5=C2C(C[C@@H]1[C@@H]3C=C[C@H]4OC(C)=O)=CC=C5O,1.55
C1=CC2C(N(C)C5)Cc3ccc(O)c4c3C2(C5)C(O4)C1OC(=O)C,1.55
C=CCN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O,1.86
OC1C=CC2C3CC4=C5C(OC1C25CCN3CC=C)=C(O)C=C4,1.86
COC1=CC=CC(=C1)C(=O)N1CCC[C@@H](C1)C1=CC=CC=C1,4.04
CCC(C)NC(=O)C(=Cc1ccccc1)c2ccccc2,4.05
CC1CN(CCN1)C1=C(F)C(C)=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O,2.9
CCC(C)NC(=O)C(=C/C1=CC=CC=C1)\C1=CC=CC=C1,4.05
CN(C)CC\C=C1\C2=CC=CC=C2COC2=CC=CC=C12,4.29
CN(C)CC/C=C1\c2ccccc2COc2ccccc2\1,4.29
[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12,4.29
CC1=CSC(=N1)NC2=C(C(=O)C3=C(C2=O)[C@H]([C@@]4(N3C[C@H]5[C@@H]4N5)OC)COC(=O)N)C,1.16
COC12C3NC3CN1C1=C(C2COC(N)=O)C(=O)C(NC2=NC(C)=CS2)=C(C)C1=O,1.16
O=C1C(Nc5sc(C)cn5)=C(C)C(=O)C2=C1C(COC(=O)N)C3(OC)C(N4)C4CN23,1.16
CC1=NSC(=C1)NC2=C(C(=O)C3=C(C2=O)[C@H]([C@@]4(N3C[C@H]5[C@@H]4N5)OC)COC(=O)N)C,-0.3
COC12C3NC3CN1C1=C(C2COC(N)=O)C(=O)C(NC2=CC(C)=NS2)=C(C)C1=O,-0.3
CN(C)C(=O)COC(=O)C(C)c1cc2ccc(C(=O)C)cc2cc1,2.05
CC(C)(C)OC(=O)CN1C(=O)CC1Oc2cc3ccccc3cc2,3.6
OC1=C2OC3C(=O)CCC4(O)C5CC(C=C1)=C2C34CCN5CC=C,2.09
OC1=CC=C2C[C@@H]3N(CC=C)CC[C@]45[C@H](OC1=C24)C(=O)CC[C@]35O,2.09
O=C(CCCN1CCN(CC1)c1cccc[n]1)c1ccc(F)cc1,3.3
CC1CN(CC(C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O,-0.02
Clc1ccc(cc1)N4CCN(CCCOn2nnc3ccccc23)CC4,4.15
Clc1ccccc1N4CCN(CCCOn2nnc3ccccc23)CC4,4.1
Clc1cccc(c1)N4CCN(CCCOn2nnc3ccccc23)CC4,4.2
CN(C)CC\C=C1\C2=C(CSC3=C1C=CC=C3)C=CC=C2,4.49
CN(C)CC/C=C1\c2ccccc2CSc2ccccc2\1,4.49
CN(C)CCC=C1C2=CC=CC=C2CSC2=C1C=CC=C2,4.49
c1ccccc1C=C(Sc2ccccc2)C(=O)NC(C)CC,4.36
CCC(C)NC(=O)C(\SC1=CC=CC=C1)=C\C1=CC=CC=C1,4.36
CCC(C)NC(=O)C(\SC1=CC=CC=C1)=C/C1=CC=CC=C1,4.36
CCOC(=O)C1=C(C)NC(=C(C1c2cccc3OCOc23)C(=O)OC)C,3.87
c1c(OC)c(OC)ccc1CCNC(=O)C=Cc2cc(O)c(O)cc2,2.07
COC1=CC=C(CCNC(=O)\C=C/C2=CC(O)=C(O)C=C2)C=C1OC,2.07
COC1=C(OC)C=C(CCNC(=O)\C=C\C2=CC=C(O)C(O)=C2)C=C1,2.07
COc1ccc2cc(CC(=O)OCC(=O)N3CCOCC3)ccc2c1,2.13
COc3cc2CCC(N)c1cc(=O)c(O)ccc1c2c(OC)c3OC,0.74
COc1ccc2cc(CC(=O)OCC(=O)N3CCCC3)ccc2c1,2.71
OC1=C2OC3C(=O)CC[C@@]4(O)[C@H]5CC(C=C1)=C2[C@@]34CCN5CC=C,2.09
CC(C)NCC(O)COC1=CC=C(C=C1)C1=NC(=CN1)C1=CC=CS1,3.2
CCCNCC(O)COC1=CC=C(C=C1)C1=NC(=CN1)C1=CC=CS1,2.84
CC(=O)N(C[C@@H](O)CO)C1=C(I)C(C(=O)NC[C@H](O)CO)=C(I)C(C(=O)NC[C@@H](O)CO)=C1I,-3.05
CN(CC1=C(C)N(C)N=C1C)C(=O)C1=CC=C(CN2N=C(C)C(=C2C)[N+]([O-])=O)O1,3.27
Cc1nc2c(C(C(C(NC(C(OC)=O)C(C)CC)=O)=CN2CC)=O)cc1,3.15
CN(C)C=C1S\C(=N/S(=O)(=O)C2=CC=C(C)C=C2)N(C2CCCCC2)C1=O,4.75
Oc1cc2CCC3C4CC(F)C(O)C4(C)CC(OC)C3c2cc1,2.35
CC(C)(C)N1N=CC(SCc2ccc(cc2)C(C)(C)C)=C(Cl)C1=O,6.37
CC[C@@H]1CCCCN1C(=O)[C@H]1CC(=NO1)C1=CC(Cl)=C(OC)C=C1OC,4.55
COC(=O)N2CCN(C(CN1CCCC1)C2)C(=O)Cc3ccc(Cl)c(Cl)c3,4.1
CC(C)=CC1C(C(=O)OC2CC(=O)C(CC#C)=C2C)C1(C)C,4.49
[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)OC(=O)CC[C@@]21[H],3.7
CC(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC1=CNC=N1)C(N)=O,-0.92
CCN(CC)C(=O)C(=C/C1=CC(OC(=O)NC(C)(C)C)=C(O)C(=C1)[N+]([O-])=O)\C#N,1.8
CCOC(=O)C1=C(C)C(CNC2=CC=C(C=C2)C(=O)OCC)=C(C)N1,5.09
CCCCNC(=O)OC1=C(O)C(=CC(\C=C(\C#N)C(=O)N(CC)CC)=C1)[N+]([O-])=O,0.96
Cc1ccccc1Nc2ccncc2S(=O)(=O)NC(=O)NC3CCCCC3,4.35
COc1ccccc1N2CCN(CCNC(=O)c3cnccc3)CC2,1.2
COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1,4.68
COC1=CC=C2SC3=CC=CC=C3N(CC(C)CN(C)C)C2=C1,4.68
c1ccccc1OCC(O)CNCCOc(c2)ccc(c2)OCC(=O)N,1.1
C1=CN=CN1C(=O)OC(C(C)(C)C)COc2ccc(C(=O)OCC)cc2,4.12
CCOC1=CC=C(NC(=O)CN(C)C(=O)C2=CC=C(C)O2)C=C1OCC,2.09
[H][C@]12CCC[C@H](N1C(=O)[C@H](CCS2)NC(=O)[C@@H](S)CC1=CC=CC=C1)C(O)=O,2.6
CC[C@H](C)[C@@H](C(=O)OC)NC(=O)C1=CN(C2=C(C1=O)C=CC(=N2)C)CC,3.15
OC1=C2NC(=O)SC2=C(CCNCCS(=O)(=O)CCCOCCC2=NC=CS2)C=C1,2.35
c1ccc2Sc3ccccc3N(CC(N(C)C)CN(C)C)c2c1,4.76
CC(NC(=O)C(C)NC(=O)C(CC1=CNC2=CC=CC=C12)NC(C)=O)C(N)=O,-0.38
CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I,-3.05
CCCN(CCC1=CC=CS1)[C@H]1CCC2=C(O)C=CC=C2C1,4.7
S1C=CC=C1CCN(CCC)C2Cc3cccc(O)c3CC2,4.7
CN(Cc1ccccc1)CCS(=O)(=O)c1cc(OC)c(OC)c(c1)OC,2.18
CN(CC(O)COc1ccccc1)CC(O)COc2ccccc2,2.92
COC1=C(OC)C=C2C(CCN3C(=O)OC4(CCCCC4)[C@@]23C)=C1,3.47
[CH3:1][C:2]([CH3:3])=[CH:4][C@@H:5]1[C@H:9]([C:10](=[O:11])[O:12][CH2:13][N:14]2[C:15](=[O:16])[C:17]3=[C:22]([CH2:21][CH2:20][CH2:19][CH2:18]3)[C:23]2=[O:24])[C:6]1([CH3:7])[CH3:8],4.73
CC(C)=CC1C(C(=O)OCN2C(=O)C3CCCCC=3C2=O)C1(C)C,4.73
[H][C@@](CC(=O)N1C[C@@]2([H])CCCC[C@@]2([H])C1)(CC1=CC=CC=C1)C(O)=O,2.9
OC1=CC2=C(C[C@@H]3C4CCCCC24CCN3CC=C)C=C1,3.48
[H][C@@]12CCCC[C@@]11CCN(CC=C)[C@@H]2CC2=C1C=C(O)C=C2,3.48
OC1=CC2=C(CC3C4CCCCC24CCN3CC=C)C=C1,3.48
CC(CN(C)C)C(O)(CC1=CC=CC=C1)C1=CC=CC=C1,3.83
CC(CN(C)C)C(C(O)C1=CC=CC=C1)C1=CC=CC=C1,3.83
CC(=O)NC(CCCCNC(=O)N(CC#C)N=O)C(=O)NCc1ccccc1,1.64
COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)[C@H]1CCCO1,2.29
COC1=CC2=NC(=NC(N)=C2C=C1OC)N1CCN(CC1)C(=O)[C@@H]1CCCO1,2.29
COC1=CC2=C(C=C1OC)C(N)=NC(=N2)N1CCN(CC1)C(=O)C1CCCO1,1.0
C[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)C,-0.38
CCOC(=O)c1ccc(OCC(OC(=S)n2ccnc2)C(C)(C)C)cc1,4.77
CON(C)C(=O)Nc1ccc(cc1)OCCCCOc1ccccc1,3.57
c1cc(OCC(O)CNCCC)ccc1C2=NC=C(C3=CC=CS3)N2,2.84
COC1=CC(NCC2=C(C)C3=C(C=C2)N=C(N)N=C3N)=CC(OC)=C1OC,2.55
Cc1ccc(C)cc1Oc2cc(C(=O)NC(C)(C)C)ccc2,4.78
CN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1,3.7
NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2)N1,-2.7
CC1(C)N=C(N)N=C(N)N1C1=CC=CC(COC2=CC=CC(NC(N)=O)=C2)=C1,0.9
CC1(C)N=C(N)N=C(N)N1C1=CC(OC2=CC(CNC(N)=O)=CC=C2)=CC=C1,0.9
N1=C(N)SC=C1C(=NOC)C(=O)NC2C3SCC=C(C(=O)OCOC(=O)C(C)(C)C)N3C2=O,1.76
CO\N=C(/C(=O)NC1C2SCC=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)C1=CSC(N)=N1,1.76
CO\N=C(\C(=O)NC1C2SCC=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)C1=CSC(N)=N1,1.76
OCC1OC(C(O)C1O)n3cnc4c(NCCCc2ccccc2)ncnc34,1.92
CCOc1cc(Cc2c[n]c(N)[n]c2N)cc(OCC)c1-[n]1cccc1,2.89
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21CCC2(CC1)OCCO2,3.24
C(COn1nnc2ccccc12)CN3CCN(CC3)c4ccccc4,3.49
C1CN(CCN1CCn3nc2ccccc2n3)Cc4ccccc4,3.3
CCCC[C@@]1(NN(C(=S)N1)C1=CC=C(C)C=C1)C1=CC=CC=C1,5.1
CCCO\N=C(/C)C1=CC=CC(OC2=NC(OC)=CC(OC)=N2)=C1C(=O)OC,3.59
CCCON=C(C)c2cccc(Oc1nc(OC)cc(OC)n1)c2C(=O)OC,3.59
CC1(C)SC2C(N3C(=O)C(NC3(C)C)C3=CC=CC=C3)C(=O)N2C1C(O)=O,0.95
OCc1cnc(C)c(O)c1C=NNC(=O)c2ccc(C(C)(C)C)cc2,3.73
CC1=NC=C(CO)C(\C=N\NC(=O)C2=CC=C(C=C2)C(C)(C)C)=C1O,3.73
COCCN1C(C)=CC(C(=O)CSC2=C3C(C)=C(C)SC3=NC=N2)=C1C,4.59
CCCCCN(C)C(=O)c1cc(ccc1)Oc1ccccc1,4.43
c1c(CN2CCC(O)CC2)cccc1COc3ccccc3,2.77
[H][C@@](OC1=CC=CC=C1OCC)(C1=CC=CC=C1)[C@@]1([H])CNCCO1,3.1
COc1ccc2cc(CC(=O)OCC(=O)NC(C)(C)C)ccc2c1,3.6
Cc1ccccc1OCC(O)CNCCOc1ccc(cc1)C(N)=O,2.22
c1ccccc1COC(O)CNCCNC(=O)Cc2ccccc2,1.05
c1ccccc1OCC(O)CNCCNC(=O)Cc2ccccc2,0.63
C[C@H](CCC1=CC=CC=C1)NC[C@@H](O)C1=CC=C(O)C(=C1)C(N)=O,1.33
[CH3:1][C@@H:2]([CH2:3][CH2:4][C:5]1=[CH:10][CH:9]=[CH:8][CH:7]=[CH:6]1)[NH:11][CH2:12][C@H:13]([OH:14])[C:15]1=[CH:21][C:20]([C:22]([NH2:23])=[O:24])=[C:18]([OH:19])[CH:17]=[CH:16]1,3.09
CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1,3.09
O=C(C1CCCCC1)N1CC2N(CCC3=CC=CC=C23)C(=O)C1,2.5
[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2,2.7
CCN(CC)Cc1ccc(cc1)C(=O)Nc2ccccc2C,3.31
COc1ccccc1CNC2CCCNC2c3ccccc3,3.1
c1c(CN2CCN(C)CC2)cccc1COc3ccccc3,3.05
COc1ccc2cc(CC(=O)OCC(=O)N(CCO)CCO)ccc2c1,1.41
CCN(CCO)C(=O)COC(=O)Cc1ccc2cc(OC)ccc2c1,1.98
c1c2ccc(OC)cc2ccc1C(C)C(=O)OCC(=O)N(C)CCO,2.01
CCOC(=O)C1=C(SC(C)=C1C)N1C(=O)[C@@H]2CC(C)=C(C)C[C@H]2C1=O,4.56
CCOc2ccc(NC(=O)OC(C)c1ccccc1)cc2OCC,3.56
CCN(CC)C(=O)COC(=O)Cc1ccc2cc(OC)ccc2c1,3.05
CCC(C)NC(=O)COC(=O)Cc1ccc2cc(OC)ccc2c1,3.31
CCCCNC(=O)COC(=O)Cc1ccc2cc(OC)ccc2c1,3.57
[I-].CCCCCCCCCCCC[n+]1ccc(C)cc1C,1.41
CCCCCCCCCCCCCC[N+]1=CC=CC=C1,1.32
CCC1=CC=CC(COC(=O)C2C(\C=C(/C)C(=O)OC)C2(C)C)=C1,5.42
[H]C(=O)N1C(CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNC2=C1C(=O)NC(N)=N2,-3.2
COC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)N,1.1
C1c2cc(OC)c(OC)c(OC)c2C3=CC=C(OC)C(=O)C=C3C(N)C1,1.1
OC1=C2OC3C(=O)CC[C@@]4(O)[C@H]5CC(C=C1)=C2[C@@]34CCN5CC1CC1,1.92
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]1(O)CCC2=O,1.92
OC1=C2OC3C(=O)CCC4(O)C5CC(C=C1)=C2C34CCN5CC1CC1,1.92
[H:16][C@:11]([CH3:17])([N:10]([C:8](=[O:9])[CH2:7][C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]1)[C:18]1=[C:24]([CH3:25])[CH:23]=[CH:22][CH:21]=[C:19]1[CH3:20])[C:12](=[O:13])[O:14][CH3:15],3.4
CCC(C)NC(=O)C(=Cc1ccccc1)Cc2ccccc2,3.99
CCC(C)NC(=O)C(\CC1=CC=CC=C1)=C/C1=CC=CC=C1,3.99
CCC(C)NC(=O)C(\CC1=CC=CC=C1)=C\C1=CC=CC=C1,3.99
NC1=NC(=O)C2=C(NC[C@@H](CNC3=CC=C(C=C3)C(=O)N[C@H](CCC(O)=O)C(O)=O)N2C=O)N1,-2.0
CCOC(=O)C1=C(C)NC(=C(C1c2cccc3OCOc23)C(=O)OCC)C,4.32
[H][C@](NC(=O)N1CCNC1=O)(C(=O)N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])C1=CC=CC=C1,0.2
CO[C@@]12[C@@H]3N[C@@H]3CN1C1=C([C@@H]2COC(N)=O)C(=O)C(Nc2[n]c(C)c(C)[s]2)=C(C)C1=O,1.29
COC12C3NC3CN1C1=C(C2COC(N)=O)C(=O)C(NC2=NC(C)=C(C)S2)=C(C)C1=O,1.29
C[C@H](SC1=NN=C(N1C1=CC(C)=CC=C1)C1=CC=CC(=C1)S(=O)(=O)N(C)C)C(N)=O,3.81
CCOC(=O)C(NC(=O)CCCCSC1=C2N=CN=C2N=CN1)C1=CC=CC=C1,1.13
CCOC(=O)C(NC(=O)CCCCSC1=NC=NC2=C1NC=N2)C1=CC=CC=C1,1.13
CN1C(=O)C(CC2=CC=CC3=C2OCO3)=CN=C1NCCSCC1=C(C)NC=N1,2.51
COC(=O)C(C)NP(=O)(OCC1OC(C=C1)N1C=C(C)C(=O)NC1=O)OC1=CC=C(C=C1)N(=O)=O,0.9
C1CCCN1C2=CC(=O)C(N3CCC(OC(=O)C)C3=C4COC(=O)NC)=C4C2=O,1.4
COC(=O)C1=C(C)NC(=C(C1c2cccc3OCOc23)C(=O)OC(C)C)C,4.15
CCOC(=O)C1=C(C)NC(=C(C1c2cccc3OCCOc23)C(=O)OC)C,3.57
CCCCCCCCCCCC[N+]1=CC(C)=CC(C)=C1,1.91
Cc1cccc(C)c1NC(=O)c2ccc(CN3CCCC3)cc2,3.14
COC1=CC2=C(C=CN=C2C=C1)C(O)C1CN2CCC1C(C2)C=C,2.88
c1c(CN2CCOCC2)cccc1C(=O)Nc3c(C)cccc3C,2.14
Cc1cccc(C)c1NC(=O)c2ccc(CN3CCOCC3)cc2,2.0
CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1cc(C)cc(C)c1,3.39
Cc1cc(C)ccc1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,3.18
c1c(C)c(C)ccc1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,3.34
Cc1ccc(C)cc1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,3.25
Cc1c(C)cccc1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,3.1
c1c(CN2CCCC2)cccc1C(=O)Nc3c(C)cccc3C,3.1
CC(C)NCCCC1(C(N)=O)C2=CC=CC=C2C2=CC=CC=C12,3.11
CN1CCCC(CC2C3=CC=CC=C3SC3=CC=CC=C23)C1,4.7
CC1=NC2=NC(SCC(=O)NCCNC(=O)CSC3=NN4C(=N3)N=C(C)C=C4C)=NN2C(C)=C1,0.82
Fc1ccc(SCc2ccc(CCCN3CCOCC3)cc2)cc1,3.51
Fc1ccc(SCc2ccccc2CCCN3CCOCC3)cc1,3.69
c1cc(F)ccc1SCCCN2CCC(O)(c3ccc(O)cc3)CC2,4.17
c1c(S(=O)(=O)N)ccc(OC)c1C(=O)NCC2CCCN2Cc3ccc(F)cc3,2.46
COc1ccccc1N1CCN(CCNC(=O)c2ccc(F)cc2)CC1,2.5
CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,4.88
CCOC(=O)C1CCN(CC1)C(=O)C1=CC=C(Cl)C(=C1)\N=C1\N[C@@H]2CS(=O)(=O)C[C@@H]2S1,2.96
COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1,3.58
NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc2ccccc2)C(O)=O,-1.86
[NH3+]C(CC1=CC=C(O)C=C1)C(=O)NCC(=O)NC(CC1=CC=CC=C1)C([O-])=O,-1.86
[NH2:1][CH2:2][C:3](=[O:4])[NH:5][C@@H:6]([CH2:7][C:8]1=[CH:13][CH:12]=[CH:11][CH:10]=[CH:9]1)[C:14](=[O:15])[NH:16][C@@H:17]([CH2:21][C:22]1=[CH:28][CH:27]=[C:25]([OH:26])[CH:24]=[CH:23]1)[C:18]([OH:20])=[O:19],-1.96
NC(CC1=CC=CC=C1)C(=O)NC(CC1=CNC2=CC=CC=C12)C(N)=O,1.38
C1=CC=C(C=C1)C(=O)OCCOCCOCCOC(=O)C2=CC=CC=C2,3.2
CC(COCC(C)OC(=O)C1=CC=CC=C1)OC(=O)C2=CC=CC=C2,3.9
CN(CC1=NC2=C(N=C1)N=C(N)N=C2N)C1=CC=C(C=C1)C(=O)N[C@H](CCC(O)=O)C(O)=O,0.54
CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O,-1.85
CN(CC1=NC2=C(N)N=C(N)N=C2N=C1)C1=CC=C(C=C1)C(=O)NC(CCC(O)=O)C(O)=O,-1.85
COC12C3NC3CN1C1=C(C2COC(N)=O)C(=O)C(NC2=CN=C(N)C=C2)=C(C)C1=O,-0.32
CC1=C(C(=C2[C@H]([C@]3([C@@H]4[C@@H](N4)CN3C2=C1O)OC)COC(=O)N)O)N=C5C=CC(=N)N=C5,-0.32
n1c(N)nc(N)c(Cc3cc(OC)c(OCc4ccccc4)c(OC)c3)c1,2.46
n1c(N)nc(N)c(Cc3cc(OC)c(OC)c(OCc4ccccc4)c3)c1,2.37
CN1CCN(CC(=O)N2C3=CC=CC=C3C(=O)NC3=C2C=CC=C3)CC1,0.6
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)NC(=O)CN,-1.33
n1c(N)nc(N)c(Cc3c(C)cc(OC)c(OCc4ccccc4)c3)c1,2.69
CON=C(C(=O)NC1C2SCC(=C(N2C1=O)C(=O)OC(C)OC(=O)C)COC(=O)N)c3ccco3,0.89
CC(OC(=O)C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CC=CO3)COC(=O)N,0.89
CO\N=C(\C(=O)NC1C2SCC(COC(N)=O)=C(N2C1=O)C(=O)OC(C)OC(C)=O)C1=CC=CO1,0.89
CC(OC(C)=O)OC(=O)C1=C(COC(N)=O)CSC2C(NC(=O)\C=N\OCC3=CC=CO3)C(=O)N12,0.89
C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12,4.7
CCCC(=O)OC(C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)C)c3ccccc3,1.89
CC(C)C(=O)OC(C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)C)c3ccccc3,2.05
CCOC(=O)C1=C(C)C(C(=O)OCC(=O)N2CCC3=C2C=CC=C3)=C(C)N1,4.47
O1C2CC(C)(O3)C3C4OC(=O)C(=C)C4C(OC(=O)C=C(C)C)CC(=C2)C1=O,1.05
CC(=CC(=O)O[C@H]1CC2=C[C@@H](C[C@@]3([C@H](O3)[C@@H]4[C@@H]1C(=C)C(=O)O4)C)OC2=O)C,1.05
COC(=O)C(C)NP(=O)(OCC1OC(C=C1)N1C=C(C)C(=O)NC1=O)OC1=CC=CC(Br)=C1,1.64
COC(=O)C(C)NP(=O)(OCC1OC(C=C1)N1C=C(C)C(=O)NC1=O)OC1=CC=C(Br)C=C1,1.6
NCC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O,-1.33
c1cc(O)ccc1CC(=O)NCCNCC(O)COc2ccccc2C#N,0.92
CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc2ccccc2)C(=O)N,0.54
CC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC1=CC=C(O)C=C1)C(N)=O,-1.68
NC(=O)C1=C(C=CC(=C1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O)N1CCCCC1,3.68
CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O,1.19
CN1CC[C@@]2(C)[C@@H]1N(C)C1=C2C=C(OC(=O)NC2=CC=CC=C2)C=C1,4.19
[CH3:18][C:17]([CH3:19])([CH3:20])[C@@H:15]([OH:16])[C@H:14]([O:13][C:12]1=[CH:1][CH:2]=[C:3]([CH:10]=[CH:11]1)[C:4]1=[CH:9][CH:8]=[CH:7][CH:6]=[CH:5]1)[N:21]1[CH:25]=[N:24][CH:23]=[N:22]1,4.16
COC(=O)C(C)NP(=O)(OCC1OC(C=C1)N1C=C(C)C(=O)NC1=O)OC1=CC=C(I)C=C1,1.93
COC(=O)C(C)NP(=O)(OCC1OC(C=C1)N1C=C(C)C(=O)NC1=O)OC1=CC=CC(I)=C1,1.78
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@]2(C#C)O)F)CCC4=C3C=CC(=C4)O,3.3
Oc1cc2CCC3C4CC(F)C(O)(C#C)C4(C)CCC3c2cc1,3.3
COC(=O)C(C)NP(=O)(OCC1OC(C=C1)N1C=C(C)C(=O)NC1=O)OC1=CC=C(F)C=C1,1.1
COC(=O)C(C)NP(=O)(OCC1OC(C=C1)N1C=C(C)C(=O)NC1=O)OC1=CC=CC(F)=C1,1.08
COC(=O)C(C)NP(=O)(OCC1OC(C=C1)N1C=C(C)C(=O)NC1=O)OC1=CC=C(Cl)C=C1,1.43
COC(=O)C(C)NP(=O)(OCC1OC(C=C1)N1C=C(C)C(=O)NC1=O)OC1=CC=CC=C1Cl,1.37
COC(=O)C(C)NP(=O)(OCC1OC(C=C1)N1C=C(C)C(=O)NC1=O)OC1=CC=CC(Cl)=C1,1.42
COc1ccc(cc1)N(CC(=O)N[C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c3ccc(c(c3)Cl)C,3.32
OC1(CCN(CCCSC2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1,4.17
COC1=CC2=C(C=C1)N=CC=C2[C@@H](O)[C@H]1C[C@H]2CC[N@@]1C[C@@H]2C=C,3.5
[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1,3.44
COC1=CC2=C(C=CN=C2C=C1)[C@@H](O)[C@@H]1C[C@H]2CC[N@@]1C[C@H]2C=C,3.44
COC1=CC(=CC(OC)=C1OC)C(=O)NC1=CC=CC=C1C(C)(C)C,3.61
C(CN1CCOCC1)Cc2ccccc2CSc3ccccc3,3.8
CCOC(=O)C1=C(C)NC(=C(C1c2cc(OC)c(O)c(OC)c2)C(=O)OC)C,2.83
CCOC(=O)C1=C(C)NC(=C(C1c2ccc(OC)c(OC)c2)C(=O)OC)C,3.6
CCOC(=O)C1=C(C)NC(=C(C1c2cc(OC)cc(OC)c2)C(=O)OC)C,4.08
CCOC(=O)C1=C(C)NC(=C(C1c2cccc(OC)c2OC)C(=O)OC)C,3.58
CCOC(=O)C1=C(C)NC(=C(C1c2ccccc2OCOC)C(=O)OC)C,3.78
c1c2ccc(OC)cc2ccc1C(C)C(=O)OCC(=O)N(CCO)CCO,1.7
CCN(CC)C(=O)COC(=O)C(C)c1ccc2cc(OC)ccc2c1,3.32
CCC1=CC=C(OCC(=O)NCCC2=CC=C(OC)C(OC)=C2)C=C1,4.22
c1cc(OC)ccc1COCc2cc(CN3CCOCC3)ccc2,2.83
c1cc(OCC(O)CNCCOCC)ccc1C2=NC=C(C3=CC=CS3)N2,2.25
CC1=C(SC=C1)C(=CCCN1CCC[C@H](C1)C(O)=O)C1=C(C)C=CS1,2.6
CCCCCCN(C)C(=O)c1cc(ccc1)Oc1ccccc1,5.01
CCC(=O)C([C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,3.93
OCC1OC(C(O)C1O)n3cnc4c(NCCCCc2ccccc2)ncnc34,2.29
C(COn1nnc2ccccc12)CN3CCN(CC3)Cc4ccccc4,4.0
C1CN(CCN1CCc2ccccc2)CCn4nc3ccccc3n4,3.72
CCCCO\N=C(/C)C1=CC=CC(OC2=NC(OC)=CC(OC)=N2)=C1C(=O)OC,4.11
CCCCON=C(C)c2cccc(Oc1nc(OC)cc(OC)n1)c2C(=O)OC,4.11
CCOC(=O)C1=C(NC=C2C(=O)N(C)C(=O)N(C)C2=O)SC2=C1CC[C@@H](CC)C2,5.76
C(CN1CCOCC1)Cc2ccc(CSc3ccccc3)cc2,3.62
COC1(NC(=O)CSC(F)F)C2SCC(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)CSc3nnnn3C,2.31
CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12,4.2
c1cc(CN(CC)CC)ccc1C(=O)Nc2c(C)cccc2C,3.49
CCc2cccc(COC(=O)C1C(C=C(C)C(=O)OC)C1(C)C)c2,5.42
[H:19][C@:18]12[CH2:20][CH2:21][C@:22]([OH:23])([C:24]#[CH:25])[C@@:2]1([CH3:1])[CH2:3][CH2:4][C@:5]1([H:6])[C:12]3=[C:11]([CH2:10][CH2:9][C@@:7]21[H:8])[CH2:17][C:15](=[O:16])[CH2:14][CH2:13]3,2.97
[H:20][C@:19]12[CH2:18][CH2:17][C@:13]([OH:14])([C:15]#[CH:16])[C@@:11]1([CH3:12])[CH2:10][CH2:9][C@:7]1([H:8])[C@@H:21]2[CH2:22][CH2:23][C:24]2=[CH:25][C:2](=[O:1])[CH2:3][CH2:4][C@:5]12[H:6],2.97
C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@H]34)[C@H]1CC[C@]2(O)C#C,2.97
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H],2.97
CCC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=NC3=C2N=CN=C3OC)OC(=O)CC)OC(=O)CC,2.75
O1C(COC(=O)CC)C(OC(=O)CC)C(OC(=O)CC)C1N2c3ncnc(OC)c3N=C2,2.75
[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC,2.2
COc1ccc(SC)cc1CNC2CCCNC2c3ccccc3,3.7
CCCCN1C(=O)C2=CC=C(C=C2C1=O)C(=O)OCC(=O)N[C@H](C)C(C)C,3.62
c1ccccc1OCC(O)CNCC(O)COc2ccc(NC(=O)C)cc2,1.39
COc1ccc(cc1CNC2CCCNC2c3ccccc3)S(C)(=O)=O,1.9
Cc1cc(CCCCCCCOc2ccc(cc2)C2=NCCO2)o[n]1,4.79
C[C@H](CCC1=CC=CC=C1)NCC[C@@H](O)C1=CC=C(C(N)=O)C(O)=C1,3.09
CC[N+](C)(C)[N-]C(=O)C(O)(C1=CC=C(C)C=C1)C1=CC=C(C)C=C1,1.75
CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)C5=CC=CC=C5[C@]44C[C@@H](C2[C@H]4O)N3[C@@H]1O,1.81
CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O)C6=CC=CC=C6N4C,1.81
c1ccc2N(C)C3C4CC5C(CC)C(O)N4C(C56)CC3(C6O)c2c1,1.81
CCN(CC)Cc1cccc(c1)C(=O)Nc2c(C)cccc2C,3.09
OC1=C2NC(=O)SC2=C(CCNCCCSCCOCC2=CC=CC=N2)C=C1,0.83
CCOCCNCC(O)COC1=CC=C(C=C1)C1=NC(=CN1)C1=CC=CS1,2.25
[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12,3.44
c1c(OC)c(OC)ccc1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,2.09
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=C)C2=CC(=O)C=C[C@]12C,3.7
c1nnnn1CC(=O)NC2C3SCC(CSc4nnc(C)s4)=C(C(=O)OCOC(=O)C(C)(C)C)N3C2(=O),1.34
NC1=NC2=C(N=CN2COCCOC(=O)C2=CC=C(CN3CCOCC3)C=C2)C(=O)N1,-0.05
c1ccc(N2C(C)(C)N=C(N)N=C2N)cc1COc3cc(NC(=O)C)ccc3,1.15
CCOCC1=C(C)C=C(C)C([C@H]2C3=C(NN=C3C)OC(N)=C2C#N)=C1C,4.09
COC(=O)C(C)NP(=O)(OCC1OC(C=C1)N1C=C(C)C(=O)NC1=O)OC1=CC=CC=C1,1.04
CCC(=O)C1=CC2=C(SC3=CC=CC=C3N2CC(C)N(C)C)C=C1,4.79
COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C,3.26
OCC(=O)C1CCCN1C(=O)C1CCC=C1C(=O)NCC1=CC=CC=C1,0.6
CC1=CC=CC=C1OCC(=O)NCCNC(=O)COC1=CC=CC=C1C,4.25
O=C1c2ccccc2C(=O)N1CCCNC(=O)C3=CC(C)(C)NC3(C)C,1.58
CCC1=CC=C(C=C1)[C@H]1N2C(=O)CCSC2=NC(C)=C1C(=O)OC(C)C,4.75
Cc2ccc(CO)c(C=NNC(=O)c1ccc(cc1)C(C)(C)C)c2O,4.73
CC1=CC=C(CO)C(\C=N\NC(=O)C2=CC=C(C=C2)C(C)(C)C)=C1O,4.73
[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH2:7][NH:8][C:9]1=[C:25]2[C:23](=[O:24])[C:22]3=[C:17]([S:16][C:15]2=[C:12]([CH2:13][OH:14])[CH:11]=[CH:10]1)[CH:18]=[CH:19][CH:20]=[CH:21]3,2.7
CC1=C(C(C2=CC=CS2)C2=C(O)CCCC2=N1)C(=O)N1CCCCC1,3.37
CCc1ccccc1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,2.96
COC1=CC2=C(C=CN=C2C=C1)[C@H](O)C1CC2CCN1CC2C=C,3.44
COC1=CC2=C(C=C1)N=CC=C2[C@H](O)[C@@H]1CC2CCN1CC2C=C,3.44
COC1=CC2=C(C=CN=C2C=C1)[C@H](O)[C@H]1C[C@H]2CC[N@@]1C[C@H]2C=C,3.5
CC12CCC3C(CCC4=C3C=CC(O)=C4)C1CCC2(O)C#C,3.67
C[C@@]12CC[C@@H]3[C@H](CCC4=CC(O)=CC=C34)[C@H]1CC[C@]2(O)C#C,3.42
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,3.67
C[C@@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@H]1CC[C@]2(O)C#C,3.42
CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(N)(=O)=O,4.45
O=C(CCCC1=CC=CC=C1)N1CCCC1C(=O)N1CCCC1C#N,1.6
[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO,1.2
COc1ccccc1N2CCN(CCNC(=O)c3ccccc3)CC2,2.2
[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N(CC)CC,2.95
[CH3:1][CH2:1][N:1]([CH2:1][CH3:1])[C:1](=[O:1])[C@@H:1]1[CH2:1][N:1]([CH3:1])[C@@H:1]2[CH2:1][C:1]3=[CH:1][NH:1][C:1]4=[C:1]3[C:1](=[CH:1][CH:1]=[CH:1]4)[C:1]2=[CH:1]1,2.95
CCN(CC)C(=O)C1CN(C)C2CC3=CNC4=C3C(=CC=C4)C2=C1,2.95
[CH3:1][CH2:1][N:1]([CH2:1][CH3:1])[C:1](=[O:1])[C@@H:1]1[CH2:1][N:1]([CH3:1])[C@@H:1]2[CH:1]=[C:1]3[CH2:1][NH:1][C:1]4=[CH:1][CH:1]=[CH:1][C:1](=[C:1]34)[C:1]2=[CH:1]1,2.95
COc1ccccc1N2CCN(CCCOc3ccc(F)cc3)CC2,4.1
COc1ccccc1N2CCN(CCOCc3ccc(F)cc3)CC2,3.6
CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC,3.0
C[C@@]12O[C@@H]1[C@@H](O)[C@H]1C(=C)C[C@@H](OC(=O)/C(/C)=C\C)[C@@H]3[C@H](OC(=O)C3=C)[C@@]21O,1.69
C\C=C(\C)C(=O)OC1CC(=C)C2C(O)C3OC3(C)C2(O)C2OC(=O)C(=C)C12,1.69
C\C=C(/C)C(=O)OC1CC(=C)C2C(O)C3OC3(C)C2(O)C2OC(=O)C(=C)C12,1.69
CC=C(C)C(=O)OC1CC(=C)C2C(O)C3OC3(C)C2(O)C2OC(=O)C(=C)C12,1.69
COC2Cc1c(OC)cc(OC)cc1OC2c3ccc(OC)c(OC)c3,3.68
C1COc2ccccc2OCCOCCOc2ccccc2OCCO1,2.2
c1cc2c(OC(=O)C(C)C)c(OC)c(OC)c(OC(=O)C(C)C)c2cc1,4.61
COc2ccc1cc(ccc1c2)C(C)C(=O)OCCCCOC(C)=O,3.3
CN(SN(C)C(=O)C1=CC=CC=C1)C(=O)OC1=CC=CC2=C1OC(C)(C)C2,3.5
CN(SC(=O)N(C)C1=CC=CC=C1)C(=O)OC1=C2OC(C)(C)CC2=CC=C1,3.5
CC(=O)C1=CC=C(C=C1)N1CCN(CC1)C(=O)\C=C\C1=CC=C(C)O1,4.3
Cc1[n][n](C)c(OCC(=O)c2ccccc2)c1C(=O)c1ccc(Cl)cc1Cl,3.69
[Cl-].N(C1=N[N+](=C(S1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1,2.84
OCCN1C(=O)C2=CC=C(C=C2C1=O)C1=CC2=C(C=C1)C(=O)N(CCO)C2=O,3.19
O=C(NC1=C(NC(=O)\C=C\C2=CC=CO2)C=CC=C1)\C=C\C1=CC=CO1,3.79
CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=CC=CC=C4N=C13)C2=O,1.74
CCC1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=CC=CC=C4N=C13)C2=O,1.74
O=C(Nc1ccccc1)c1ccc(cc1)C(=O)Nc1ccccc1,3.72
CCOC(=O)C1=C(C)NC(=O)N[C@H]1C1=CC=C(O1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,6.04
OC(=O)c4cn(c1ccc(F)cc1F)c3cc(N2CCNCC2)c(F)cc3c4=O,0.22
FC(F)(F)[C@@H]1C[C@H](NC2=CC(=NN12)C(=O)NC1=CC=CC(Cl)=C1)C1=CC=CC=C1,5.92
CC1=C(OCC2=C(F)C=CC=C2Cl)C(=O)C=CN1CC1=CC=C(Cl)C=C1,5.63
[NH3+][C@H]1[C@@H]2CN(C[C@H]12)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=C(F)C=C1)C([O-])=O,0.15
OC(=O)c4cn(c1ccc(Cl)cc1Cl)c3cc(N2CCNCC2)c(F)cc3c4=O,0.15
CCC1=C2C=CC=CC2=CC2=C1C=CC1=C2C=CC=C1,6.842
CCC1=CC2=C3C=CC=CC3=CC=C2C2=CC=CC=C12,6.56
Cc1c2ccc3ccccc3c2c(C)c2ccccc12,5.8
CC1=C(C)C2=C(C=CC3=C2C=CC=C3)C2=C1C=CC=C2,6.962
S=C=NC(c1ccccc1)(c1ccccc1)c1ccccc1,7.02
OC(=O)CN1C=C(C=C1C(=O)C1=CC=CC=C1)C(=O)C1=CC=CC=C1,2.12
NC1=NC(CO\N=C\C(=O)N2C3SCC=C(N3C2=O)C(=O)OC2OC(=O)C3=CC=CC=C23)=CS1,1.28
[Cl-].O=N(=O)C1=CC=C(C=C1)C1=[N+](N=C(NC2=CC=CC=C2)S1)C1=CC=CC=C1,3.08
C\C(=C/C1=CC=CO1)[C@@H]1C2=C(NN=C2OC(N)=C1C#N)C1=CC=CC=C1,4.82
c1cc(N(=O)=O)ccc1C(=O)N(c2ccccc2)NC(=S)Nc3ccccc3,3.87
OC(=O)c1ccccc1C(c2ccc(O)cc2)c3ccc(O)cc3,2.61
OC(=O)c4cn(c1cccc(F)c1)c3cc(N2CCNCC2)c(F)cc3c4=O,-0.37
FC(F)(F)C1=CN=C(C=C1)N1CCCN(CC1)C(=O)C1=CC2=CC=CC=C2S1,4.92
C[C@@H]1Cc2c(C(=O)O1)c(O)c(cc2Cl)C(=O)N[C@@H](Cc1ccccc1)C(O)=O,4.74
CC1CC2=C(C(=O)O1)C(O)=C(C=C2Cl)C(=O)NC(CC1=CC=CC=C1)C(O)=O,4.74
CN1N(C(=O)C(N[C@@H](NC(=O)C2=CC=CC(=C2)[N+]([O-])=O)C(Cl)(Cl)Cl)=C1C)C1=CC=CC=C1,3.99
[O-][N+](=O)C1=CC=C(C=C1)C1=NC2=NC3=CC=CC=C3N=C2N1C[C@@H]1CCCO1,3.75
c1ccccc1C(=O)N(c2ccccc2)NC(=S)Nc3ccccc3,3.73
O=C1C[C@H]([C@@H]2CO[C@H]1O2)N1N=C(N(C1=S)C1=CC=CC=C1)C1=CC=CC=C1,3.65
CC2=C(CC(O)=O)c1cc(F)ccc1C2=Cc3ccc(cc3)S(C)(=O)=O,3.29
CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)(=O)=O,3.29
CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C\C1=CC=C(C=C1)S(C)(=O)=O,3.29
CC1=C(CC(O)=O)C2=CC(F)=CC=C2C1=CC1=CC=C(C=C1)S(C)=O,3.42
CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)[S@@](C)=O,3.6
CC1=C(CC(O)=O)C2=C(C=CC(F)=C2)\C1=C\C1=CC=C(C=C1)S(C)=O,3.42
OC(=O)c4cn(c1ccc(cc1)N(=O)=O)c3cc(N2CCNCC2)c(F)cc3c4=O,-0.29
OC(=O)c4cn(c1cccc(c1)N(=O)=O)c3cc(N2CCNCC2)c(F)cc3c4=O,-0.79
C[C@H]1C[C@@H](CN1C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F)N,-0.2
CC1CC(N)CN1c3nc2n(cc(C(O)=O)c(=O)c2cc3F)c4ccc(F)cc4F,-0.2
CCOC(=O)C(C)Oc1ccc(Oc2cnc3cc(ccc3n2)C(F)(F)F)cc1,4.37
OC(=O)c4cn(c1ccccc1F)c3cc(N2CCNCC2)c(F)cc3c4=O,-0.35
[H][C@@]12CN(C[C@]1([H])[C@H]2N)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=C(F)C=C1)C(O)=O,0.31
[NH2:3][C@@H:2]1[C@@H:4]2[CH2:5][N:6]([CH2:30][C@H:1]12)[C:7]1=[N:26][C:25]2=[C:11]([CH:10]=[C:8]1[F:9])[C:12](=[O:13])[C:14](=[CH:15][N:16]2[C:17]1=[CH:23][C:22]([F:24])=[CH:21][CH:20]=[C:18]1[F:19])[C:27]([OH:29])=[O:28],2.81
OC(=O)c4cn(c1cccc(O)c1)c3cc(N2CCNCC2)c(F)cc3c4=O,-0.27
COC(C)(C)CCCC(C)C\C=C\C(\C)=C/C(=O)OC(C)C,5.5
CC(C)CC(NC(=O)C(NC(=O)C(CC(C)C)NC(C)=O)C(C)C)C(N)=O,-1.57
C1C(CCC)CN(CC)C1C(=O)NC(C(O)C)C2C(O)C(O)C(O)C(SC)O2,1.02
CN1CC(CCCC)CC1C(=O)NC(C(C)O)C2C(O)C(O)C(O)C(SC)O2,0.56
CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1,5.5
C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1,6.2
C1C(CCC)CN(CC)C1C(=O)NC(C(Cl)C)C2C(O)C(O)C(O)C(SC)O2,2.51
CCCCCC1C[C@H](NC1)C(=O)N[C@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@H](C)Cl,2.74
C1C(CCCCC)CNC1C(=O)NC(C(Cl)C)C2C(O)C(O)C(O)C(SC)O2,2.74
[CH3:1][O:2][C:3]([CH3:4])([CH3:5])[CH2:6][CH2:7][CH2:8][C@H:9]([CH3:10])[CH2:11]\[CH:12]=[CH:13]/[C:14](/[CH3:15])=[CH:16]/[C:17](=[O:18])[O:19][CH:20]([CH3:21])[CH3:22],5.5
COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C,5.5
ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=CSC2=C1C=CC=C2Cl,6.2
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC,6.82
[CH3:21][CH2:20][CH2:19][CH2:18][CH2:17]\[CH:16]=[CH:15]/[CH2:14]\[CH:13]=[CH:12]\[CH2:11][CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][CH2:5][C:2](=[O:1])[O:3][CH3:4],6.82
CCCCC\C=C\C\C=C\CCCCCCCC(=O)OC,6.82
CCCCCC=CCC=CCCCCCCCC(=O)OC,6.82
CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C)C(=O)NC(CCC(=O)O)C(=O)N,0.07
CCC(C)C(NC(=O)C1CCCN1C(=O)C(NC(C)=O)C(C)CC)C(N)=O,-1.65
CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(C)=O)C(N)=O,-1.64
CCCCCCCCCCCC[N+]1=CC(C)=C(C)C=C1,1.75
CCCCCCCCCCCC[N+]1=CC=C(C)C=C1C,1.41
CCCCCCCCC=CCCCCCCCC(=O)OC,7.45
CCCCCCCC\C=C\CCCCCCCC(=O)OC,7.45
CCCCCCCC/C=C\CCCCCCCC(=O)OC,7.45
CCCCCCCCCCCCCCCCCC(=O)OC,8.35
ClC1=CC=CC(Cl)=C1CN1C=CC(NC2=NN=C(CC3=CC=C(C=C3)N3C=NN=N3)S2)=N1,4.99
[O:6]=[C:5]([O:7][C:8]1=[CH:13][CH:12]=[CH:11][CH:10]=[CH:9]1)[C:4]1=[CH:14][C:15](=[CH:1][CH:2]=[CH:3]1)[C:16](=[O:17])[O:18][C:19]1=[CH:24][CH:23]=[CH:22][CH:21]=[CH:20]1,3.27
[O-][N+](=O)C1=C(\C=N\C2=CC=C(C=C2)\N=C\C2=C(C=CC=C2)[N+]([O-])=O)C=CC=C1,2.95
O=C(ON=C1C=CC(C=C1)=NOC(=O)C1=CC=CC=C1)C1=CC=CC=C1,4.43
C[C@H](N1N=C(C(Cl)=C1C1CC1)C(F)(F)F)C(=O)NC1=CC=C2C(OC(=O)C=C2C(F)(F)F)=C1,6.63
c1c2ccccc2c(c2ccccc21)-c1ccccc1,6.01
C1CC2=C3C1=CC=CC3=CC1=C2C=CC2=C1C=CC=C2,6.418
[NH:1]1[C:1]2=[C:1]([C:1]3=[C:1]1[CH:1]=[CH:1][C:1]1=[C:1]3[CH:1]=[CH:1][CH:1]=[CH:1]1)[C:1]1=[C:1]([CH:1]=[CH:1][CH:1]=[CH:1]1)[CH:1]=[CH:1]2,6.4
[NH:1]1[C:1]2=[C:1]([CH:1]=[CH:1][C:1]3=[C:1]2[CH:1]=[CH:1][CH:1]=[CH:1]3)[C:1]2=[C:1]1[C:1]1=[C:1]([CH:1]=[CH:1][CH:1]=[CH:1]1)[CH:1]=[CH:1]2,6.4
Clc1ccc2N(O)C(CC(c4ccc(C(F)(F)F)cc4)CC3=O)=C3C(=O)c2c1,3.46
OC1=CC=C2C(OC3=CC(O)=CC=C3C22OC(=O)C3=C2C=CC=C3)=C1,3.4
OC1=CC=C(NC2=CC=CC=C2)C2=C1C(=O)C1=C(C2=O)C(=CC=C1O)N(=O)=O,4.68
c1cc2cccc3c2c2c(cccc21)c1ccccc31,6.44
[CH:15]1=[CH:16][C:11]2=[C:12]([CH:13]=[CH:14]1)[C:4]1=[C:5]3[C:10]2=[CH:9][CH:8]=[CH:7][C:6]3=[CH:1][C:2]2=[C:3]1[CH:17]=[CH:18][CH:19]=[CH:20]2,5.78
c1c2c3c(cccc3-c3ccccc3-2)c2ccccc21,5.78
c1c2-c3cccc4cccc(c43)-c2cc2ccccc21,6.11
C1=CC=C2C(=C1)C3=C4C(=C2[N+](=O)[O-])C=CC5=CC=CC(=C54)C=C3,5.44
O=C(Nc1cc(Oc2[n]cc(cc2Cl)C(F)(F)F)c(Cl)cc1)NC(=O)c1c(F)cccc1F,5.1
[Cl-:21].[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][N+:17]([CH3:18])([CH3:19])[CH3:20],3.23
OC(=O)c4cn(c1ccccc1)c3cc(N2CCNCC2)c(F)cc3c4=O,-0.29
OC(=O)c4cn(c1ccc(O)cc1)c3cc(N2CCNCC2)c(F)cc3c4=O,-0.04
CCC(C)NC(=O)C(NC(=O)C1=CC=CC=C1)=CC1=CC=CC=C1,2.47
CN(SN(C)C(=O)C1=CC=CC=C1Cl)C(=O)OC1=CC=CC2=C1OC(C)(C)C2,4.1
CNC(=O)c2cn1c(C)c(C)nc1c3OC(CCc23)c4ccccc4,3.6
S1c2ccccc2N=C1c3ccc(CP(=O)(OCC)N4C(=O)CCC4)cc3,3.0
CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12,5.2
CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,3.5
CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1,3.76
CC1=CC(C)=C(NC(=O)CSC2=NN=C(N2N)C2=CC=C(OC(F)F)C=C2)C(C)=C1,4.41
CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1,5.3
CCN(C(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O)C1=NN=C(S1)C1=CC=C(Cl)C=C1,4.91
CN(SN(C)C(=O)C1=CC=C(Cl)C=C1)C(=O)OC1=CC=CC2=C1OC(C)(C)C2,4.0
CN(SC(=O)N(C)C1=CC=CC=C1Cl)C(=O)OC1=C2OC(C)(C)CC2=CC=C1,4.1
CSC1=NC=CC=C1C(=O)OCC(=O)NC1=C(C)N(C)N(C1=O)C1=CC=CC=C1,3.63
CN(SC(=O)N(C)C1=CC=C(Cl)C=C1)C(=O)OC1=C2OC(C)(C)CC2=CC=C1,4.0
c1cc(F)ccc1C(=O)CCN2CCC(O)(c3ccc(Cl)cc3)CC2,3.24
COC1=C(\C=C/C(=O)OCCOC2=C(OC)C=C(C=O)C=C2)C=CC=C1,3.65
COC1=CC=CC=C1\C=C\C(=O)OCCOC1=CC=C(C=O)C=C1OC,3.65
c1cc(C=O)cc(OC)c1OCCOC(=O)C=Cc2c(OC)cccc2,3.65
CC(C(=O)OCCOC(C)=O)c1cccc(c1)C(=O)c2ccccc2,3.1
CC(C)C1=CC2=C(C=C(CC3=CC=CC=C3)C2=CC=C1)S(=O)(=O)O[Na],0.21
[H][C@]12OCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)C(C(O)=O)C1=CC=C(O)C=C1)OC)C(O)=O,-0.58
CO[C@@]1(NC(=O)[C@@H](C(O)=O)C2=CC=C(O)C=C2)[C@@H]2OCC(CSC3=NN=NN3C)=C(N2C1=O)C(O)=O,-0.58
O1C(c2ccc(c3ccccc3)cc2)(Cn4ncnc4)OC(CC)C1,3.71
NC(CC1=CC=CC=C1)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O,-0.79
[NH2:16][C@H:15]([CH2:17][C:18]1=[CH:19][NH:20][C:21]2=[C:26]1[CH:25]=[CH:24][CH:23]=[CH:22]2)[C:13](=[O:14])[NH:12][C@H:8]([CH2:7][C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]1)[C:9]([OH:11])=[O:10],-0.47
CCOC(=O)N1COCC2=C1C=CC1=C2N=C2C(CO)=C(NC)C=CC2=C1,1.75
CCC(C)NC(=O)/C(=C/C1=CC=CC=C1)/NC(=O)C2=CC=CC=C2,2.47
CCC(C)NC(=O)\C=C(\NC(=O)C1=CC=CC=C1)C1=CC=CC=C1,2.47
CC(C)(C)c1ccc(CCOc2[n]c[n]c3ccccc32)cc1,5.51
CN1CCC(CC1)=C1C2=CC=CC=C2CCC2=C1N=CC=C2,3.59
CN(C)CC\C=C1/C2=CC=CC=C2CCC2=C(Cl)C=CC=C12,5.55
c1ccc2C(=CCCN(C)C)c3ccccc3CCc2c1Cl,5.55
C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)C1=C(C)ON=C1C1=C(F)C=CC=C1Cl,4.38
c1cc(Cl)ccc1C2(O)CCN(CCNC(=O)c3ccc(F)cc3)CC2,2.85
COC(=O)C(C)NP(=O)(OCC1OC(C=C1)N1C=C(C)C(=O)NC1=O)OC1=CC=C(Cl)C(Cl)=C1,2.15
CCOCCOC(=O)C1=CC=C(NC(=O)COC2=CC=C(C)C=C2Br)C=C1,5.36
COC1=C(OCCOC(=O)\C=C\C2=C(OC)C=CC=C2)C=CC(CN=O)=C1,3.56
COC1=CC(\C=N\O)=CC=C1OCCOC(=O)\C=C\C1=CC=CC=C1OC,3.56
COc1ccccc1C=CC(=O)OCCOc2ccc(C=NO)cc2OC,3.56
CC1C(=O)c2ccc(OC)c(CN(C)C)c2OC=1c1ccccc1,3.65
[H][C@]12SCC(CSC3=NN=NN3CC(O)=O)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1CN)C(O)=O,-3.7
[H][C@@](CCC(O)=O)(NC(=O)C1=CC=C(CCC2=CNC3=C2C(O)=NC(=N)N3)C=C1)C(O)=O,-1.5
O=C1C(Nc5cnccc5)=C(C)C(=O)C2=C1C(COC(=O)N)C3(OC)C(N4)C4CN23,0.52
CCCC1=C2C(OC(N)=C(C(=O)OC)[C@]22C(=O)N(CC(N)=O)C3=CC=CC=C23)=NN1,4.48
N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O,-1.13
COC1(NC(=O)C(C(O)=O)C2=CC=C(O)C=C2)C2OCC(CSC3=NN=NN3C)=C(N2C1=O)C(O)=O,-0.58
CCN1C(SCC(=O)NC2=CC=C(C=C2)C(=O)OC)=NN=C1C1=CC=CC=C1,4.24
CC(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)OCC1=CC=C(C=C1)C#N,2.41
[H][C@]12CN3C=C(C(=O)NCC4=CC=C(F)C=C4F)C(=O)C(O)=C3C(=O)N1[C@H](C)CCO2,2.2
COC1=CC2=C3N(C(=O)\C(=C4/SC(NC(C)=O)=NC4=O)C3=C1)C(C)(C)C=C2C,4.62
C1=CC=C2C(=C1)C(=CN2)C[C@H]3C(=O)N[C@H](C(=O)N3)CC4=CC=C(C=C4)O,1.05
OC1=CC=C(CC2NC(=O)C(CC3=CNC4=CC=CC=C34)NC2=O)C=C1,1.05
c1cnccc1c2cnc(NCCCOC(=O)c3ccccc3)cc2,4.06
Cl.[H]N=C1C=CC(C=C1C)=C(C1=CC=C(N)C=C1)C1=CC=C(N)C=C1,1.36
COC(=O)C1=C(NC(NC(=O)C2=CC=CN=C2)(C(F)(F)F)C(F)(F)F)SC2=C1CCCCC2,5.75
CO\N=C(/C(=O)OC)C1=C(CO\N=C(/C)C2=CC(=CC=C2)C(F)(F)F)C=CC=C1,4.5
CO\N=C(\C(=O)OC)C1=C(CO\N=C(/C)C2=CC=CC(=C2)C(F)(F)F)C=CC=C1,4.5
CC(=NOCc1ccccc1C(=NOC)C(=O)OC)c1cc(ccc1)C(F)(F)F,4.5
COC1=CC(\C=C\C(\O)=C\C(=O)\C=C\C2=CC=C(O)C=C2)=CC=C1O,1.0
CC1=CC(=O)NN=C1C=CC1=CC=C(C=C1)N1C=NC2=C1CCCC2,3.1
OCc1ccccc1C(c1ccc(O)cc1)c1ccc(O)cc1,3.27
c1cc2cc(OC)ccc2cc1C(C)C(=O)Oc3ccccc3,5.17
CC(=O)OCCN(CCC#N)C1=CC=C(C=C1)\N=N\C1=NC2=C(S1)C=C(C=C2)[N+]([O-])=O,4.08
CC(=O)OCCN(CCC#N)c1ccc(cc1)N=Nc1[n]c2ccc(cc2[s]1)[N+]([O-])=O,4.08
N#CC1=NC(=NC(=N1)N(C1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1,5.38
N1=CNC=C1CCSC2=NC=C(c3ccc(OS(=O)(=O)c4ccccc4)cc3)N2,3.72
S1c2ccccc2C=C1CC(=O)NC3C4SCC(COC(=O)C)=C(C(=O)O)N4C3=O,1.68
n1c(c2ccc(OC)cc2)c(c3ccc(OC)cc3)nc(C(=O)OC)c1,3.41
CC1=C2C=CC=CC2=NC(SCC(=O)NCC2=CC=C3OCOC3=C2)=C1,4.15
CCCOC(=O)N1c2ccc(C(=O)c3ccccc3)cc2N=C1NC(=O)OC,3.43
[O-][N+](=O)C1=CC2=C(OCOC2)C(COC(=O)CCCNC2=NS(=O)(=O)C3=CC=CC=C23)=C1,3.52
CCOC1=CC=CC=C1OCC(=O)NC1=CC=C2C=CC=CC2=C1,4.73
COc1cc2OC(C)(C)C=Cc2c2c1C(=O)c1ccccc1N2C,3.67
CC1=CC(=O)NN=C1\C=C\C1=CC=C(C=C1)N1C=NC2=C1CCCC2,3.1
CCOC(=O)C(C)Oc1ccc(Oc2cnc3cc(C)ccc3n2)cc1,4.11
CCCC(=O)OCN1C(=O)C(c2ccccc2)(c3ccccc3)NC1=O,3.34
n1c(c2ccc(OC)cc2)c(c3ccc(OC)cc3)nc(OCC)c1,5.0
n1c(c2ccc(OC)cc2)c(c3ccc(OC)cc3)nc(CC)c1,4.22
n1c(c2ccc(OC)cc2)c(c3ccc(OC)cc3)nc(C)c1C,4.1
n1c(c2ccccc2)c(CC)nc(CC)c1c3ccccc3,4.83
CCC1=NC(C2=CC=CC=C2)=C(CC)N=C1C1=CC=CC=C1,4.94
CCCCOC(=O)[C@@H](C)Oc1ccc(cc1)Oc1ccc(cc1F)C#N,3.31
CCCCOC(=O)C(C)OC1=CC=C(OC2=C(F)C=C(C=C2)C#N)C=C1,3.31
CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1,3.536
CN(Cc1c[n]c2[n]c(N)[n]c(N)c2[n]1)c1c(Cl)cc(cc1Cl)C(=O)N[C@@H](CCC(O)=O)C(O)=O,-0.1
CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=C(Cl)C=C(C=C1Cl)C(=O)NC(CCC(O)=O)C(O)=O,-0.1
CCOC(=O)C1=C2S[C@@H](C)C(=O)N2C(N)=C([C@@H]1C1=CC=C(Cl)C=C1Cl)C(=O)OCC,5.49
CN(SN(C)C(=O)C1=CC=C(Cl)C=C1Cl)C(=O)OC1=CC=CC2=C1OC(C)(C)C2,4.9
CN(SC(=O)N(C)C1=CC=C(Cl)C=C1Cl)C(=O)OC1=C2OC(C)(C)CC2=CC=C1,4.9
CN(C)C(=O)c2cn1c(Br)c(C)nc1c3OC(CCc23)c4ccccc4,3.4
COC1=CC=CC(NC(=O)[C@H](OC(=O)C2=COCCO2)C2=CC=CC=C2)=C1,3.81
CCOC(=O)CN1C(=O)CC1Oc2ccc(C(=O)c3ccccc3)cc2,3.0
c1cc(c2ncccc2)ccc1C(O)(CN3C=NC=C3)c4c(F)cc(F)cc4,3.65
c1cc(c2cnccc2)ccc1C(O)(CN3C=NC=C3)c4c(F)cc(F)cc4,3.31
NC1=C(C#N)[C@H](C2=CC=CC=C2F)C2=C(C[C@H](CC2=O)C2=CC=CC=C2)O1,3.07
COc1ccc(cc1)C3Cc2c(C)cccc2N(CCN(C)C)C(=O)C3OC(C)=O,3.7
[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC,1.3
COC1=CC=C2C=C(C=CC2=C1)C(C)C(=O)OC\C=C(/C)CCC=C(C)C,7.77
c1cc2cc(OC)ccc2cc1C(C)C(=O)OCC=C(C)CCC=C(C)C,7.77
CCOC(=O)[C@H](CCC(=O)OCC)NC(=O)c1ccc(cc1)N(C)Cc1c[n]c2[n]c(N)[n]c(N)c2[n]1,0.98
CCOC(=O)CCC(NC(=O)C1=CC=C(C=C1)N(C)CC1=CN=C2N=C(N)N=C(N)C2=N1)C(=O)OCC,0.98
CCCCCCCC(=O)OC(C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)C)c3ccccc3,3.54
COc1ccc(cc1)C3Cc2cc(OC)ccc2N(CCN(C)C)C(=O)C3OC(C)=O,3.2
COc1ccc(cc1)C3Cc2c(OC)cccc2N(CCN(C)C)C(=O)C3OC(C)=O,3.9
COc1ccc(cc1)C3Cc2cc(SC)ccc2N(CCN(C)C)C(=O)C3OC(C)=O,4.0
COc1ccc(cc1)C3Cc2ccccc2N(CCN(C)C)C(=O)C3CC=C,5.3
[H][C@@]12CC[C@](OC(=O)OCC)(C(=O)OCCl)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,3.4
CCN1CC(CCN2CCOCC2)C(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1,3.6
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)NCC#C,2.0
C1CN(CCOCCO)CCN1CCCN2c3ccccc3Sc4ccc(C(F)(F)F)cc24,4.49
[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,2.48
CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(O1)C(=O)CO,2.48
CC(=O)NC(CCCN(Cc1ccccc1)C(=O)N(CCCl)N=O)C(=O)NCc2ccccc2,1.92
COC1=CC=C(CCNCC(O)COC2=CC=C(CCC3=NC=C(Br)N3)C=C2)C=C1OC,3.0
COC1=CC=C(CCNCC(O)COC2=CC=C(CCC3=NC(Br)=CN3)C=C2)C=C1OC,3.0
COC1=C(OC)C=C2C(=O)C(CC3CCN(CC4=CC=CC=C4)CC3)CC2=C1,3.6
BrC1=CC=CC(=C1)[C@H]1N(CCC2=CCCCC2)C(=O)CN(C2CCCCC2)C1=O,5.6
COCC2(CCN(CCc1ccccc1)CC2)N(C(=O)C(C)F)c3ccccc3,3.72
[O-][N+](=O)C1=CC(=CC=C1)N1CC2=CC=CC=C2C1=NC(=O)C(=C/C1=CC=C2OCOC2=C1)\C#N,5.4
CCC(=O)C1=CC=C2SC3=C(C=CC=C3)N(CCCN3CCN(CCO)CC3)C2=C1,3.3
c1cc(C2=NC=C(COC)N2)ccc1OCC(O)CNCCc3cc(OC)c(OC)cc3,1.71
COCC1=CNC(=N1)C1=CC=C(OCC(O)CNCCC2=CC=C(OC)C(OC)=C2)C=C1,1.71
c1cc(C2=NC=C(C)N2)cc(OC)c1OCC(O)CNCCc3cc(OC)c(OC)cc3,1.89
COC1=CC=C(CCNCC(O)COC2=CC=C(C=C2OC)C2=NC(C)=CN2)C=C1OC,1.89
CN(CCN(C)C(=O)CCOCCC1=CC=CC=C1)CCC1=C2SC(=O)NC2=C(O)C=C1,2.59
COC1=CC=C(CCNCC(O)COC2=CC=C(CC3=NC=C(C)N3)C=C2)C=C1OC,2.5
COC1=CC=C(CCNCC(O)COC2=CC=C(CC3=NC(C)=CN3)C=C2)C=C1OC,2.5
COC1=CC=C(CCNCC(O)COC2=CC=C(C=C2)C2=NC(C)=C(C)N2)C=C1OC,3.22
CCC1=CC=CC(C)=C1N([C@@H](C)COC)C(=O)CN1C(=NC2=CC=CC=C12)[C@@H](C)O,4.48
NC(=O)C(CCCN2CC1CCC(CC1)C2)(c3ccccc3)c4ccccn4,2.88
CC1CC2C3CCC(OC(C)=O)(C(C)=O)C3(C)CC(O)C2(F)C2(C)C=CC(=O)C=C12,1.5
[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO,1.1
CC1(C)O[C@@H]2CC3C4CCC5=CC(=O)C=CC5(C)[C@@]4(F)C(O)CC3(C)[C@@]2(O1)C(=O)CO,2.53
CC1(C)O[C@@]2([C@@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]23C)O1)C(=O)CO,2.53
CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(O1)C(=O)CO,2.53
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[CH2:9](\[CH:8]=[CH:7]/[C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]1)[N:10]1[CH2:11][CH2:12][N:13]([CH2:27][CH2:28]1)[CH:14]([C:15]1=[CH:20][CH:19]=[CH:18][CH:17]=[CH:16]1)[C:21]1=[CH:26][CH:25]=[CH:24][CH:23]=[CH:22]1,5.77
C(/C=C/c1ccccc1)N1CCN(CC1)C(c1ccccc1)c1ccccc1,5.77
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CCN(CC)CCOC1=CC=C(C=C1)C(=C(Cl)C1=CC=CC=C1)C1=CC=CC=C1,7.2
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[O-][N+]1=NC(NCCCCCCNC2=C3C=CC=CC3=NC3=C2C=CC=C3)=[N+]([O-])C2=C1C=CC=C2,1.69
CC(C)[C@H](N1C(=O)C2=CC=CC=C2C1=O)C(=O)NC1=NC(=CS1)C1=CC=C(C=C1)S(=O)(=O)N1CCOCC1,5.32
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CC(C)[C@@H](C(=O)O[C@H](C#N)C1=CC=C(OC2=CC=CC=C2)C=C1)C1=CC=C(OC(F)F)C=C1,6.2
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[H][C@@](O)(CO)[C@@]([H])(O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@@]2([H])O[C@]([H])(C)[C@@]([H])(N[C@@]3([H])C=C(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)[C@@]([H])(O)C=O,-6.8
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COc1c(cc2CC[C@H](NC(=O)C(F)(F)F)C3C=C(OC)C(=O)C=CC=3c2c1OC)OC,2.08
CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2,5.2
CCOC1=CC(NC(=O)C2=CC(=C(Cl)C=C2Cl)S(=O)(=O)N2CCOCC2)=C(C=C1OCC)C#N,4.31
COC1=CC(=CC(OC)=C1OC)[C@H]1C2C(COC2=O)[C@@H](O)C2=C1C=C1OCOC1=C2,2.01
[CH3:23][O:22][C:21]1=[CH:20][C:19](=[CH:30][C:27]([O:28][CH3:29])=[C:24]1[O:25][CH3:26])[C@@H:17]1[C@@H:16]2[C@@H:11]([CH2:12][O:13][C:14]2=[O:15])[C@@H:9]([OH:10])[C:8]2=[CH:7][C:6]3=[C:2]([O:3][CH2:4][O:5]3)[CH:1]=[C:18]12,2.01
COC1=CC(=CC(OC)=C1OC)C1C2C(COC2=O)C(O)C2=C1C=C1OCOC1=C2,2.01
CC(C)(O\N=C(\C(=O)NC1C2SCC(C[N+]3=CC=CC=C3)=C(N2C1=O)C(O)=O)C1=CSC(N)=N1)C(O)=O,-1.6
[O-]C(=O)C1=C(CS[C@]2([H])[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\C3=CSC(N)=N3)C(=O)N12)C[N+]1=CC=CC=C1,-1.6
CC(C)(O\N=C(/C(=O)NC1C2SCC(C[N+]3=CC=CC=C3)=C(N2C1=O)C([O-])=O)C1=CSC(N)=N1)C(O)=O,-1.6
CC(C)(C(=O)O)O/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-].O.O.O.O.O,-1.6
CCOC1=CC=C(C=C1)N1CN=C2S\C(=C/C3=C(C=C(OC)C(OC)=C3)[N+]([O-])=O)C(=O)N2C1,4.93
CN1C(=O)N(CC2=CC=CC=C2)C(N)=C(C(=O)CN2CCSC3=C2C=CC=C3)C1=O,4.71
CC1=CC(C)=C([C@H]2[C@@H]3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)C(C)=C1,5.48
[H][C@@]12[C@@H](O)[C@]3([H])C(=C)C4=C(C(O)=CC=C4)C(=O)C3=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C,-0.3
COC1=CC(\C=C\C(=O)OCC(=O)C2=C(C)N(C(C)=C2)C2=NOC(C)=C2)=CC=C1,5.2
CC1=CC=CC(C)=C1NC(=O)CN1C=C(C(=O)C2CC2)C2=CC=CC=C12,3.47
Cc1ccc(c(C)c1)n2cc(C(O)=O)c(=O)c3cc(F)c(cc23)N4CCNCC4,0.63
CC1CN(CC(C)N1)c3cc2n(cc(C(O)=O)c(=O)c2cc3F)c4ccccc4,0.58
FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12,3.5
COc1cc2CCC(NC(=O)C(F)(F)F)C3=CC(=O)C(OC)=CC=C3c2c(OC)c1OC,1.72
CC1=CC=CC(=C1)C(=O)NC1=CC=C(NC(=O)C2=CC=CC=C2)C(C)=C1,4.14
FC1=CC=C(\C=C\C(=O)OCC(=O)NC2=CC(=CC=C2N2CCOCC2)C(F)(F)F)C=C1,5.08
C[C@]1(O)[C@H]2C[C@H]3[C@@H](C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C2C(=O)c2c1c(Cl)ccc2O)N(C)C,-0.62
C1=CN(C=N1)[C@@H](C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1,4.77
OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1,0.12
OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC=C(O)C(O)=C1,0.07
CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1,4.86
CN(C1=CC=CC=C1)S(=O)(=O)C1=CC=C(C=C1)C(=O)\N=C1\SC2=CC(=CC=C2N1C)[N+]([O-])=O,5.84
O=C(CSC1=C(C#N)C(SCC(=O)OCC2=CC=CC=C2)=NS1)OCC1=CC=CC=C1,5.6
Cc1ccccc1S(=O)(=O)N2C(=O)NC(=O)C2(c3ccccc3)c4ccccc4,4.0
CC1(OC(=O)N(Nc2ccccc2)C1=O)c1ccc(cc1)Oc1ccccc1,4.65
CC1=NC2=CC=C(C)C(SC3=CC=C(C=C3)S(=O)(=O)C3=CC=CC=C3)=C2C(=O)N1,3.81
C1=CN(C=N1)[C@H](C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1,4.77
CC(C)(C)C1=NN(CC2=CC=CC=C2)C(=C1)C1=NC(=NO1)C1=CC=C(C=N1)C(F)(F)F,6.58
c1cc(c2ccncc2)ccc1C(O)(c3ccc(F)cc3)CN4C=NC=C4,2.47
c1c(c2ccncc2)cccc1C(O)(c3ccc(F)cc3)CN4C=NC=C4,2.91
c1cc(c2ncccc2)ccc1C(O)(c3ccc(F)cc3)CN4C=NC=C4,3.58
COC1=CC=C(OC2=C(OC3=CC(OC(=O)N4CCOCC4)=CC=C3C2=O)C(F)(F)F)C=C1,4.63
CC(=O)NC1=CC=C(C=C1)[C@@H]1C2=C(OC(N)=C1C#N)N(N=C2C)C1=CC=CC(Cl)=C1,4.93
c1cc(c2ccncc2)ccc1C(O)(c3ccc(Cl)cc3)CN4C=NC=C4,3.27
[CH3:1][C:2]1([CH3:3])[C@@H:4]([CH:5]=[C:6]([Cl:7])[Cl:8])[C@@H:9]1[C:10](=[O:11])[O:12][C@H:13]([C:14]#[N:15])[C:16]1=[CH:29][C:21]([O:22][C:23]2=[CH:28][CH:27]=[CH:26][CH:25]=[CH:24]2)=[C:19]([F:20])[CH:18]=[CH:17]1,5.95
CO\C=C(/C(=O)OC)C1=CC=CC=C1OC1=CC(OC2=CC=CC=C2C#N)=NC=N1,2.5
COC(=O)/C(=C/OC)/c1ccccc1Oc1cc([n]c[n]1)Oc1ccccc1C#N,2.5
OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1,0.09
[O:7]=[C:6]([O:8][CH2:9][C:10]1=[CH:15][CH:14]=[CH:13][CH:12]=[CH:11]1)[C:5]1=[CH:4][CH:3]=[CH:2][CH:1]=[C:16]1[C:17](=[O:18])[O:19][CH2:20][C:21]1=[CH:26][CH:25]=[CH:24][CH:23]=[CH:22]1,2.42
Oc3cc(O)c2CC(OC(=O)c1ccccc1)C(Oc2c3)c4ccc(O)c(O)c4,3.44
Oc3cc(O)c2CC(OC(=O)c1ccc(O)c(O)c1)C(Oc2c3)c4ccc(O)c(O)c4,2.45
Cc1ccc(cc1)C(=O)COc1c(C(=O)c2ccc(Cl)c(C)c2Cl)c(C)[n][n]1C,4.69
CCOC(=O)CN1C(=O)[C@@H](OC(=O)C2=CC=CC=C2)[C@@H](OC(=O)C2=CC=CC=C2)C1=O,5.0
COC1=CC=C(C=C1)C(=O)C1=CN(CC(O)=O)C(=C1)C(=O)C1=CC=C(OC)C=C1,3.15
[H][C@]12CC3=C(NC4=CC=CC=C34)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(OCO2)C=C1,1.7
CCOC1=CC=C(NC(=O)CSC2=NC3=C(SC=C3)C(=O)N2C2=CC=CC=C2)C=C1,4.33
c1cc(c2ccncc2)ccc1C(O)(c3ccc(O)cc3)CN4C=NC=C4,2.49
COC1=CC(=CC=C1OCC1=CC=CC(F)=C1)[C@H]1C2=C(NN=C2C)OC(N)=C1C#N,4.42
OC1=C([C@H]2CC[C@@H](CC2)C2=CC=C(Cl)C=C2)C(=O)C2=CC=CC=C2C1=O,5.8
ClC1=CC=C(C=C1)C(=O)N(CC1=CC=C(Cl)C(Cl)=C1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O,5.51
CC1([C@@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C,6.06
CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C,6.05
CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@@H](C#N)C1=CC(OC2=CC=CC=C2)=CC=C1,6.05
[CH3:7][C:6]1([CH3:8])[C@@H:5]([CH:4]=[C:2]([Cl:1])[Cl:3])[C@@H:9]1[C:10](=[O:11])[O:12][C@H:13]([C:14]#[N:15])[C:16]1=[CH:28][C:20]([O:21][C:22]2=[CH:27][CH:26]=[CH:25][CH:24]=[CH:23]2)=[CH:19][CH:18]=[CH:17]1,6.06
COC1=CC=CC(=C1)C1=NN=C2OC(N)=C(C#N)[C@@H]([C@H]12)C1=CC(OC)=C(OC)C=C1Br,4.52
[CH3:1][C:2]1([CH3:3])[C@H:4]([CH:5]=[C:6]([Br:7])[Br:8])[C@@H:9]1[C:10](=[O:11])[O:12][C@H:13]([C:14]#[N:15])[C:16]1=[CH:28][C:20]([O:21][C:22]2=[CH:27][CH:26]=[CH:25][CH:24]=[CH:23]2)=[CH:19][CH:18]=[CH:17]1,6.2
CC1(C)[C@H](C=C(Br)Br)[C@@H]1C(=O)O[C@@H](C#N)C1=CC(OC2=CC=CC=C2)=CC=C1,6.2
CC1(C)[C@@H]([C@@H]1C=C(Br)Br)C(=O)O[C@H](C#N)c1cccc(c1)Oc1ccccc1,6.2
[H:5][C@:4]1([CH:6]=[C:7]([Br:8])[Br:9])[C@:10]([H:11])([C:12](=[O:13])[O:14][C@H:15]([C:16]#[N:17])[C:18]2=[CH:30][C:22]([O:23][C:24]3=[CH:29][CH:28]=[CH:27][CH:26]=[CH:25]3)=[CH:21][CH:20]=[CH:19]2)[C:2]1([CH3:1])[CH3:3],6.2
CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1,6.2
CN(C)C1C2CC3C(=C(O)C2(O)C(=O)C(C(N)=O)=C1O)C(=O)C1=C(C(Cl)=CC=C1O)C3(C)O,-0.62
CN(C)[C@H]1[C@@H]2CC3C(=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O)C(=O)C1=C(C(Cl)=CC=C1O)[C@@]3(C)O,-0.62
COC1=CC=C(CCNCC(O)COC2=CC=C(C=C2)C2=NC=C(Br)N2)C=C1OC,3.2
N1C=C(Cc2cnc(C)cc2)C(=O)N=C1NCCCCc3c(C)cc(Br)cc3,3.61
COc1ccc(cc1)C3Cc2c(cccc2C(F)(F)F)N(CCN(C)C)C(=O)C3O,4.1
COc1ccc(cc1)C3CC(=O)N(CCN(C)C)c2cccc(c2C3)C(F)(F)F,5.1
O[C@H](CNC[C@@H](O)[C@H]1CCC2=C(O1)C=CC(F)=C2)[C@H]1CCC2=C(O1)C=CC(F)=C2,4.04
C1CC2=C(C=CC(=C2)F)O[C@H]1[C@H](CNC[C@@H]([C@@H]3CCC4=C(O3)C=CC(=C4)F)O)O,4.04
OC(CNCC(O)C2CCc1cc(F)ccc1O2)C4CCc3cc(F)ccc3O4,4.04
OCCN1CCN(CC\C=C2/C3=CC(Cl)=CC=C3SC3=C2C=CC=C3)CC1,4.18
OCCN1CCN(CC\C=C2/C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1,4.18
OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(Cl)cc32)CC1,4.18
CC1=CC=CC(C)=C1NC(=O)CNC(=O)C1CCN(CC1)S(=O)(=O)C1=CC=CC(Cl)=C1Cl,3.41
COC1=CC=C(CCNCC(O)COC2=CC=C(C=C2Cl)C2=NC=C(Br)N2)C=C1OC,4.3
CC1C2C(O)C3C(N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C2=C(O)C2=C1C=CC=C2O,-0.02
COC1=CC=C(CCNCC(O)COC2=CC=C(C=C2Cl)C2=NC(Br)=CN2)C=C1OC,4.3
NC(CC1=CNC2=CC=CC=C12)C(=O)NCC(=O)NC(CC1=CC=C(O)C=C1)C(O)=O,-2.65
NC(CC1=CNC2=CC=CC=C12)C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(O)=O,0.99
CC(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)NC(CC1=CC=C(O)C=C1)C(N)=O,-1.13
c1ccccc1c2cc(c3ccccc3)nnc2NCCN4CCOCC4,3.38
C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O,-0.9
CN(C)[C@H]1[C@@H]2[C@@H](O)C3C(=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O)C(=O)C1=C(C=CC=C1O)[C@@]3(C)O,-0.9
[H][C@@]12[C@@H](O)[C@@]3([H])C(C(=O)C4=C(C=CC=C4O)[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C,-0.9
[H:15][C@@:14]12[C@@H:12]([OH:13])[C@@:10]3([H:11])[C:32]([C:33](=[O:34])[C:35]4=[C:2]([OH:1])[CH:3]=[CH:4][CH:5]=[C:6]4[C@:7]3([CH3:9])[OH:8])=[C:30]([OH:31])[C@:28]1([OH:29])[C:26](=[O:27])[C:22]([C:23]([NH2:25])=[O:24])=[C:20]([OH:21])[C@H:16]2[N:17]([CH3:18])[CH3:19],-0.9
CCOC(=O)C1=C(C)NC(C)=C1C(=O)COC(=O)C1=CC=C(F)C(=C1)S(=O)(=O)N1CCOCC1,3.63
O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1,3.473
CN(C)C(=O)c2cn1c(C)c(C)nc1c3OC(CCc23)c4ccccc4C,3.5
CCc2c(C)nc3c1OC(CCc1c(cn23)C(=O)N(C)C)c4ccccc4,3.2
COC1=CC=C(CCNCC(O)COC2=CC=C(C=C2)C2=NC(Br)=CN2)C=C1OC,3.2
CCOC(=O)CO\N=C\C1=CC(OC)=C(OCCOC(=O)C2=C(OC)C=CC=C2)C=C1,3.27
c1cc(C=NOCC(=O)OCC)cc(OC)c1OCCOC(=O)c2c(OC)cccc2,3.27
COc1cc2CC(O)C(NC(=O)C)c3cc(=O)c(OC)ccc3c2c(OC)c1OC,0.33
COC1=C(OC)C(OC)=C2C(CC[C@@H](NC(C)=O)C3=CC(=O)C(OC)=CC=C23)=C1,1.3
CC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2C2=CC=C(OC)C(=O)C=C21,1.3
O=C1C(OC)=CC(C(NC(=O)C)CCc3cc(OC)c(OC)c(OC)c23)=C2C=C1,1.0
COc3cc2CCC(NC(C)=O)c1cc(=S)c(SC)ccc1c2c(OC)c3OC,1.75
OC(CNCC(O)COC1=CC=CC2=C1C=CC=C2)COC1=CC=CC=C1,3.87
COC1=CC(\C=C\C(=O)N[C@H]2CCCC3=C2C=CC=C3)=CC(OC)=C1OC,4.27
OC(CNCC(O)CC1=C2C=CC=CC2=CC=C1)COC1=CC=CC=C1,3.87
CCC(=O)C1(CCN(C)CC1)c1cc(ccc1)OC(=O)c1ccccc1,3.03
[H][C@]12[C@@H](C)C(S[C@]3([H])CN[C@@]([H])(C3)C(=O)NC3=CC=CC(=C3)C(O)=O)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O,0.3
CCOC(=O)NC1=CC2=C(SC3=CC=CC=C3N2C(=O)CCN2CCOCC2)C=C1,2.98
C1CN(CCC1N2C3=CC=CC=C3NC2=O)C[C@@H](C4COC5=CC=CC=C5O4)O,3.43
OC(CN1CCC(CC1)N2C(=O)Nc3ccccc23)C4COc5ccccc5O4,3.43
COc1ccc(cc1OC)C(=O)N1CCN(CC1)c1cc2CCC(=O)Nc2cc1,1.04
O=C([C@H]1CCCO1)N1CCN(CC1)C(=S)NC1=CC=C(OC2=CC=CC=C2)C=C1,4.18
CCOC(=O)C1=C(SC=C1CC(C)C)\N=C\C1=C(O)N(N=C1C)C1=CC=CC=C1,5.16
CN(C)C1C2C(O)C3C(=C(O)C2(O)C(=O)C(C(N)=O)=C1O)C(=O)C1=C(C=CC=C1O)C3(C)O,-0.9
C[C@H]1[C@H]2[C@@H](O)[C@@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C2C(=O)C2=C(O)C=CC=C12,0.42
C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O,-0.62
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc2ccco2)c3ccc(cc3)C,4.32
CC(C)(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3,5.12
O=P(Oc1cc(ccc1)C(C)(C)C)(Oc2ccccc2)Oc3ccccc3,5.119999999999998
C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@H](C[C@H]1C(O)=O)Sc1ccccc1,4.4
C[C@@H](CSC(=O)C1=CC=CC=C1)C(=O)N1C[C@@H](C[C@@H]1C(O)=O)SC1=CC=CC=C1,3.5
CC(CSC(=O)C1=CC=CC=C1)C(=O)N1CC(CC1C(O)=O)SC1=CC=CC=C1,4.4
CC1=C(C=C2C(=O)OC3(CCCCC3)OC2=O)C2=CC=CC=C2N1CC=C,4.62
[CH3:2][C:1]1([CH3:3])[CH:7]([C:8](=[O:9])[O:10][C@H:11]([C:12]#[N:13])[C:14]2=[CH:26][C:18]([O:19][C:20]3=[CH:25][CH:24]=[CH:23][CH:22]=[CH:21]3)=[CH:17][CH:16]=[CH:15]2)[C:4]1([CH3:5])[CH3:6],5.7
CC1(C)C(C(=O)O[C@@H](C#N)C2=CC(OC3=CC=CC=C3)=CC=C2)C1(C)C,6.0
CCCN1C2=C(C=CC=C2)C2=C1N=C(SCC(=O)N[C@H](C)C1=CC=CC=C1)N=N2,4.36
COCCOC1=CC2=C(C=C1OCCOC)C(NC1=CC(=CC=C1)C#C)=NC=N2,2.7
C[C@H]1[C@@H]2[C@@H](O)[C@@H]3[C@@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@]3(O)C(O)=C2C(=O)C2=C(O)C=CC=C12,0.42
CCOC1=CC=C(C=C1)N1C(=O)C2=C(SC3=C2CCC3)N=C1SCC(=O)NC1CC1,4.64
CN(C)C(=O)c2cn1c(C(C)=O)c(C)nc1c3OC(CCc23)c4ccccc4,2.75
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CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C,5.6
CC(C)C(C)C(=O)C1=C(O)[C@](O)(CC=C(C)C)C(=O)C(CC=C(C)C)=C1O,3.0
[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O,4.8
CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,4.78
CC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]2([C@H]1C(=O)CO)C,4.01
CCC4CC3C2CCC1=CC(=O)CCC1C2CCC3(C)C4C(=O)CO,4.01
[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C,3.2
CCCCCC1=CC2=C([C@@H]3CC(=C)CC[C@H]3C(O2)(C)C)C(=C1)OC,7.62
CCCCCC1=CC2=C(C3CC(=C)CCC3C(C)(C)O2)C(OC)=C1,7.62
CCCCCc1cc2OC(C)(C)C3CC=C(C)CC3c2c(OC)c1,8.06
CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C)C(=O)NC(Cc1ccccc1)C(=O)N,0.43
CCC(C)C(NC(=O)CNC(=O)C1CCCN1C(=O)C(N)Cc2ccc(O)cc2)C(O)=O,-1.65
CC(C)CC(NC(=O)C)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)N,0.47
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)C)C(=O)N,0.32
CCN(CC)C(=O)C1CN2CCC3=CC(OC)=C(OC)C=C3C2CC1OC(C)=O,1.7
CC[C@@H]([C@@H](CC1=CN=CN1C)CO)C(=O)OCC2=CC=C(C=C2)C(C)(C)C,3.67
c1cc(C(C)(C)C)ccc1COC(=O)C(CC)C(CO)CC2=CN=CN2C,3.67
CCC(C)N(CC(O)COc1ccccc1)CC(O)COc2ccccc2,3.46
CC(C)(C)N(CC(O)COc1ccccc1)CC(O)COc2ccccc2,3.99
CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1,4.3
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O)N,-1.41
CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC,6.1
CCCCN(CCOC(C)=O)C1=CC(C)=C(C=C1)\N=N\C1=C(C=C(C=C1C#N)[N+]([O-])=O)C#N,5.5
CCO\N=C(/CC)C1=C(O)CC(CC1=O)C1=CC=CC(OC2=NC=C(C=C2F)C(F)(F)F)=C1,4.63
CC(=C)[C@H]1Cc2c3O[C@@H]4COc5cc(OC)c(cc5[C@@H]4C(=O)c3ccc2O1)OC,4.1
COC1=CC2=C(C=C1OC)C1C(CO2)OC2=C3CC(OC3=CC=C2C1=O)C(C)=C,4.1
CC1(C)S[C@H]2[C@@H](NC(=O)[C@@H](C(=O)OC3=CC=CC=C3)C3=CC=CC=C3)C(=O)N2[C@@H]1C(O)=O,2.96
c1ccccc1C(C(=O)Oc2ccccc2)C(=O)NC3C(=O)N4C(C(=O)O)C(C)(C)SC34,3.14
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)C(=O)O)C(=O)O)C,3.14
COC(=O)C1=C(C)NC(=C(C1c2cccc3OCOc23)C(=O)OCc4cccnc4)C,3.61
C[C@H]1CN(C[C@H](C)O1)C(=O)C1=C2C=CC=CC2=NC(=C1)C1=CC=C2OCOC2=C1,4.19
COC1=CC=C(OC)C(CN(C(C)=O)C2=C(OC3=CC=CC=C3)C=CC(F)=C2)=C1,3.65
CC1=C(C=CC(=C1)C(C(F)(F)F)(C(F)(F)F)F)NC(=O)C2=C(C(=CC=C2)I)C(=O)NC(C)(C)CS(=O)(=O)C,4.2
CCON=C(CC)C1=C(O)CC(CC1=O)c3cccc(Oc2ncc(cc2F)C(F)(F)F)c3,4.63
c1cc(c2ccncc2)ccc1C(O)(c3ccc(OC)cc3)CN4C=NC=C4,3.55
COC1=C(C=CC(=C1)CCNC(=O)C(C2=CC=C(C=C2)Cl)OCC#C)OCC#C,3.2
CC(C)CCC(=O)CC1N(C(=O)c2ccccc12)c4ccc3ccc(Cl)nc3n4,4.8
[CH3:9][C:8]1=[C:10]([CH2:11][O:12][C:13](=[O:14])[C@H:15]2[C@H:19](\[CH:20]=[C:21](/[Cl:22])[C:23]([F:24])([F:25])[F:26])[C:16]2([CH3:17])[CH3:18])[CH:27]=[CH:28][CH:29]=[C:7]1[C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]1,6.0
COC(=O)C(Cc1ccccc1)(Cc2ccccc2)S(=O)(=O)c3ccc(cc3)N(=O)=O,4.46
CN(C1=CC=C(OC(=O)C2=CC=C3OCOC3=C2)C=C1)S(=O)(=O)C1=CC(C)=CC=C1C,5.87
COC(=O)C1=CC=C(C=C1)N1C(C)=CC(C(=O)COC2=CC=CC(=C2)N2C=NN=N2)=C1C,4.77
COC1=CC(=CC=C1)C1=CN2C(=NC3=C2C(=O)N(C)C(=O)N3C)N1C1=CC(C)=CC=C1,4.16
CC1=C(NC(=O)CC(C2=CC=CC=C2)C2=CC=CC=C2)C=CC=C1N1C=NN=N1,3.2
CC(C)(C)C(=O)[C@H]1[C@H](C2=CSC=C2)C(C#N)(C#N)[C@H]2C=CC3=CC=CC=C3N12,3.37
[CH3:1][O:2][C:3]1=[C:24]([O:25][CH3:26])[CH:23]=[C:22]2[C@H:21]3[C@H:8]([CH2:7][O:6][C:5]2=[CH:4]1)[O:9][C:10]1=[C:18]([CH:17]=[CH:16][C:15]2=[C:11]1[CH2:12][CH:13]([O:14]2)[C:27]([CH3:28])=[CH2:29])[C:19]3=[O:20],4.1
CCON=C(CC)C1=C(O)CC(CC1=O)c3cccc(Oc2ccc(Cl)c(Cl)c2)c3,6.32
CCO\N=C(/CC)C1=C(O)CC(CC1=O)C1=CC=CC(OC2=CC=C(Cl)C(Cl)=C2)=C1,6.32
CCN([C@@H]1CCS(=O)(=O)C1)C(=O)COC(=O)C(=C\C1=CC=C(Cl)C=C1)\C1=CC=C(F)C=C1,4.95
C(#N)c1cc(N(=O)(=O))cc(C(#N))c1N=Nc2ccc(N(CCCC)CCOC(=O)C)cc2C,5.5
O=C1C(N)=C(C)C(=O)C2=C1C(COC(=O)N)C3(OC)C4N(COC(=O)c5ccccc5)C4CN23,1.26
CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4C(=O)OCC5=CC=CC=C5)N,1.34
O=C1C(N)=C(C)C(=O)C2=C1C(COC(=O)N)C3(OC)C4N(C(=O)OCc5ccccc5)C4CN23,1.34
O=C1C(N)=C(C)C(=O)C2=C1C(COC(=O)N)C3(OC)C4N(C(=O)Cc5ccccc5)C4CN23,1.15
CCOC1=CC=C(C=C1OC)[C@@H]1OC2=C(N=NC(SC)=N2)C2=CC=CC=C2N1C(=O)CC,3.95
c1cc(C2=NC=C(C3=CC=CS3)N2)ccc1OCC(O)CNCCc4ccncc4,2.25
OC(CNCCC1=CC=NC=C1)COC1=CC=C(C=C1)C1=NC(=CN1)C1=CC=CS1,2.25
CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O,3.9
CCCOC1=CC=C(NC(=O)C[C@@H]2N(C3CC3)C(=S)N(C2=O)C2=CC=C(Cl)C=C2)C=C1,5.41
C[C@H]1CCC[C@@H](C)N1C(=O)COC(=O)C1=CC=C2C(=O)C3=CC=CC=C3S(=O)(=O)C2=C1,4.39
CCOC(=O)N1COCc4c1ccc5cc3ccc2N(COCc2c3nc45)C(=O)OCC,2.5
COC(=O)C1=C(OC2=NC(OC)=CC(OC)=N2)C=CC=C1\C(C)=N\OCC1=CC=CC=C1,4.01
COC(=O)c2c(Oc1nc(OC)cc(OC)n1)cccc2C(C)=NOCc3ccccc3,4.01
COC(=O)C1=CC=C(C(=O)OC)C(NC(=O)CSC2=C3C4=C(C[C@H](C)CC4)SC3=NC=N2)=C1,5.79
CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O,0.8
CC[C@H]1CS\C(=N/C2=CC=CC(C)=C2)N1C(=O)CCN1C(=O)C2=CC=CC=C2C1=O,4.96
c1cc(c2ccncc2)ccc1C(O)(c3ccc(F)cc3)CN4CCOCC4,2.82
c1cc(c2ccncc2)ccc1C(O)(c3ccc(F)cc3)CN4CCCC4,3.84
c1cc(c2ccncc2)ccc1C(O)(CN3C=NC=C3)c4ccc(CO)cc4,2.4
COC1=CC=C(OCI)C(CN(C(C)=O)C2=CC(F)=CC=C2OC2=CC=CC=C2)=C1,4.02
CCCCCCCCCCCCCCCCCCCCCCO,9.0
CC1=NN=C(S1)N1[C@@H](C2=C(OC3=CC=CC=C3C2=O)C1=O)C1=CC=CC(OCC=C)=C1,4.52
CC1(C)[C@@H](\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@@H](C#N)C1=CC(OC2=CC=CC=C2)=CC=C1,7.0
CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C(/C(F)(F)F)\Cl)C,7.0
[CH3:10][C:9]1([CH3:11])[C@@H:8](\[CH:7]=[C:5](/[Cl:6])[C:2]([F:1])([F:3])[F:4])[C@@H:12]1[C:13](=[O:14])[O:15][C@H:16]([C:17]#[N:18])[C:19]1=[CH:31][CH:30]=[CH:29][C:21]([O:22][C:23]2=[CH:28][CH:27]=[CH:26][CH:25]=[CH:24]2)=[CH:20]1,7.0
CC1(C)C(\C=C(\Cl)C(F)(F)F)C1C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1,6.8
COC1=CC=C(C=C1)C1=NN=C(SCC2=CC(=O)OC3=C2C2=CC=CC=C2C=C3)N1N,4.24
N\N=C1\C(C(=O)C(C2=CC=CC=C2)C2=CC=CC=C2)C(=O)C2=CC=CC=C12,3.62
c1ccc2C(=O)C(C(=O)C(c3ccccc3)c4ccccc4)C(=NN)c2c1,3.62
COC1=CC=C(CC2=CC=CC(=C2)C2=C(O)C3=CC=C(Cl)C=C3NC2=O)C=C1,4.8
CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1,5.1
FC1=CC=C(NC(=O)COC(=O)C2=CC(=CC=C2)S(=O)(=O)N2CCC3=CC=CC=C23)C(F)=C1F,5.31
C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,4.5
NC1=C(C#N)C(C2=C(O1)C(=O)C=C(CO)O2)C1=C(OCC2=CC=CC=C2Cl)C=CC=C1,4.34
O=C(C1C(=O)c2ccccc2C1=O)C(c1ccccc1)c1ccccc1,4.270000000000001
OC1=C(C(=O)NC2=CC(Cl)=CC=C12)C1=CC=CC(=C1)N1C=CC2=CC=CC=C12,5.53
[NH2:1][C:1]1=[CH:1][C:1]2=[C:1]3[S:1][CH:1]4[C:1]([NH:1]2)=[C:1]2[NH:1][C:1]5=[C:1]6[S:1][S:1][C:1]7=[C:1]8[S:1][C:1]6=[C:1]([NH:1][C:1]8=[CH:1][C:1]([NH2:1])=[C:1]7[OH:1])[CH:1]=[C:1]5[NH:1][C:1]2=[C:1]4[S:1][S:1][C:1]3=[C:1]1[OH:1],1.67
[NH2:1][C:1]1=[CH:1][C:1]2=[C:1]3[S:1][CH:1]4[CH:1]([S:1][S:1][C:1]3=[C:1]1[OH:1])[C:1]1=[N:1][C:1]3=[CH:1][C:1]5=[C:1]6[S:1][C:1]7=[C:1]([S:1][S:1][C:1]6=[C:1]3[NH:1][C:1]1=[C:1]4[NH:1]2)[C:1]([OH:1])=[C:1]([NH2:1])[CH:1]=[C:1]7[NH:1]5,1.67
FC1=CC=C(C=C1)C(=O)COC(=O)C1=CC(=CC=C1)N1C(=O)C2=CC=CC=C2C1=O,4.68
O=C(OC1=CC=C2C=C(C3=NC4=CC=CC=C4S3)C(=O)OC2=C1)C1=CC=CC=C1,5.7
O=C(C1=CC2=C(C=C1)C(=O)N(C1=NC=CS1)C2=O)C1=CC=C2C(=O)N(C3=NC=CS3)C(=O)C2=C1,3.25
CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.[Cl-],2.59
CC1(C)[C@H]([C@H]1/C=C(\Cl)/C(F)(F)F)C(=O)O[C@H](C#N)c1cccc(c1)Oc1ccccc1,6.9
ClC1=CC=C(\C=C(/NC(=O)C2=CC=CC=C2)C(=O)NCC2=CC=CC=C2)C=C1,4.41
NN1C(SCC(=O)NC2=CC=CC=C2C2=CC=CC=C2)=NN=C1C1=CC=C(OC(F)F)C=C1,4.85
C1=CC(=CC=C1C2=C(N(C(=N2)C(F)(F)F)/C=C/CCCCC(=O)[O-])C3=CC=C(C=C3)F)F.[Na+],0.73
COC1=CC=C(C=C1COCC(F)(F)F)[C@@H]1[C@@H]2CCCC=C2C(C#N)=C(N)C1(C#N)C#N,5.5
COC1=CC=C(OCF)C(CN(C(C)=O)C2=CC(F)=CC=C2OC2=CC=CC=C2)=C1,3.7
COC1=CC=C(C=C1)C(Cl)=C(C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1,6.4
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3SC5=CC=C(C=C5)Cl)N)O)OP(=O)(O1)OCC6=CC=CC=C6,2.24
Nc1[n]c[n]c2c1[n]c(Sc1ccc(Cl)cc1)[n]2C1OC2COP(=O)(OC2C1O)OCc1ccccc1,2.24
COC1=CC=C(NC(=O)[C@H](OC(=O)CNC(=O)C2=CC=C(C)S2)C2=CC=CC=C2)C=C1Cl,4.54
COC(=O)c2c(N1CCOCC1)c(cn2C(=O)c3ccccc3)c4ccc(Cl)cc4,5.5
Oc3cc(O)c2CC(OC(=O)Cc1ccccc1)C(Oc2c3)c4ccc(O)c(O)c4,3.09
CC(=O)N1CC(=O)N(CC(=O)N(CC2=CC=CC=C2)C2=NC(=CS2)C2=CC=CC=C2)C1=S,4.43
CCOC(=O)C1=C(C)N=C2S\C(=C/C3=CC=C(OC(C)=O)C=C3)C(=O)N2C1C1=CC=CS1,4.77
OC(=O)C1=CC=C(NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)C2=CC=CC=C2)C=C1,3.3
O=C1C(CC[S@](=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1,2.3
O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1,2.3
CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1,2.9
CC(=O)C1=C(C)NC(SCC(=O)NC2=CC=CC=C2)=C(C#N)[C@H]1C1=CC=CC=C1Cl,4.97
O=C1N(C[C@H]2CCCO2)C(=S)S\C1=C/C1=C(SC2=CC=CC=C2)N=C2C=CC=CN2C1=O,5.87
c1cc(c2ccccc2)ccc1C(O)(c3ccc(F)cc3)CN4C=NC=C4,4.23
OC(CC(O)\C=C\N1C(=NC(=C1C1=CC=C(F)C=C1)C1=CC=C(F)C=C1)C(F)(F)F)CC(=O)O[Na],0.73
Cc1[n]c([n]c(N)[n]1)C(Cl)(Cl)Cl,1.77
CCCC(=O)CC,1.45
C(Cl)(Cl)(Cl)c1nc(SC)nc(N)n1,3.12
OCCOc1ccc(Cl)cc1,1.99
COc1cccc(CCl)c1,2.68
O=P(OC)(OC)Oc1c(Cl)cc(N(=O)(=O))cc1,1.83
COP(=O)(Oc1cc(Cl)c(cc1)[N+]([O-])=O)OC,1.83
COP(=S)(Oc1cc(Cl)c(cc1)[N+]([O-])=O)OC,3.45
ClC1=NC=C(CN2CCN\C2=C/N(=O)=O)S1,-0.04
Clc1ncc(CN2CCNC2=CN(=O)=O)s1,-0.04
C1=CC(=CC=C1NC(=O)N=C(N)N)Cl,1.78
c1cc(Cl)ccc1NC(=O)NC(=N)N,1.78
c1c(Cl)ccc(C=NNC(=N)N)c1,0.96
C1=CC(=CC=C1/C=N/N=C(N)N)Cl,0.96
NC(=N)N\N=C\C1=CC=C(Cl)C=C1,0.96
CNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,1.16
COc1ccc(cc1Cl)NC(N)=O,1.37
CN(C)C(=O)Oc1cccnc1Cl,1.04
c1c(Cl)cc(CN(C)N=O)cc1,1.46
CN(Cc1ccc(Cl)cc1)N=O,2.19
CNC(=O)Nc1cc(Cl)ccc1,2.18
CC(=O)OC1[C@@H]([C@@H](C([C@@H]([C@@H]1Cl)Cl)Cl)Cl)Cl,3.4
CC(=O)O[C@@H]1[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl,3.4
COc1ccc(cc1Cl)OC,2.69
OCCOc1ccccc1Cl,1.81
CC(=O)Oc1cccc(O)c1,1.23
Clc1ccccc1C(O)CO,1.17
c1ccc2nn(CC)nc2c1,2.1
c1ccc2n(CC)nnc2c1,1.58
C[n]1c(N)[n]c2ccccc12,0.95
C\N=C\C1=CC=CC=C1,1.64
CN=Cc1ccccc1,1.64
CN(C)C(=O)Oc1cccnc1I,1.26
CCOC(=O)OCN1C(=O)C(F)=CNC1=O,0.15
CCOC(=O)OCN1C(=O)NC(=O)C(F)=C1,-0.04
C1(=O)C(F)=CN(C(=O)OC(C)C)C(=O)N1,0.2
CCC(=O)OCN1C=C(F)C(=O)NC1=O,-0.11
FC1=CN([C@H]2CCCO2)C(=O)NC1=O,-0.27
O=C(N(C=C(F)C1=O)C(OCC2)C2)N1,-0.27
CCCC(=O)N1C(=O)NC=C(F)C1=O,0.67
c1c(F)c(C)cc(NC(=O)N)c1,1.59
c1c(F)ccc(CN(C)N=O)c1,1.67
FC1=CC=C(C=C1)C1CN[Pt](Cl)(Cl)N1,-0.13
[OH:11][CH2:10][C@@H:8]([OH:9])[C:7]1=[C:2]([Cl:1])[CH:3]=[CH:4][CH:5]=[CH:6]1,1.17
[CH3:1][C:2](=[O:3])[O:4][C@@H:5]1[C@@H:6]([Cl:7])[C@H:8]([Cl:9])[C@H:10]([Cl:11])[C@H:12]([Cl:13])[C@H:14]1[Cl:15],3.4
CC(=O)OC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,3.4
O=P(OC)(NC)Oc1c(Cl)cc(Cl)c(Cl)c1,3.06
NS(=O)(=O)c1ccc2NC(C(Cl)Cl)NS(=O)(=O)c2c1,0.51
CS(=O)(=O)c1ccc(cc1)C(O)=O,0.67
Oc1ccccc1OCC(O)=O,0.85
OC(=O)CC1=CC(O)=C(O)C=C1,0.98
OC(=O)COc1cc(O)ccc1,0.76
Oc1ccc(cc1)OCC(O)=O,0.65
Oc1cc(CC(O)=O)c(O)cc1,0.86
COC1=CC(=CC=C1O)C([O-])=O,1.43
COc1cc(ccc1O)C(O)=O,1.43
COc1cccc(C(O)=O)c1O,1.94
COC1=C(OC)C(=O)C=CC1=O,0.34
O=C1C(OC)=CC(=O)C=C1OC,-0.06
CCOC(=O)C(=O)c1ccc[s]1,1.77
[CH3:7][S:4](=[O:5])(=[O:6])[C:3]1=[CH:2][CH:1]=[C:10]([CH:11]=[O:12])[CH:9]=[CH:8]1,0.35
OC(=O)COc1ccccc1,1.34
Oc1ccccc1CC(O)=O,0.85
Oc1cccc(CC(O)=O)c1,0.85
O[C@H](C(O)=O)C1=CC=CC=C1,0.62
OC(=O)C(O)c1ccccc1,0.62
OC(=O)c1ccc(CO)cc1,0.93
COC(=O)c1cc(O)c(O)c(O)c1,0.86
CC(=S)OC1=CC=CC=C1,1.91
CC(=O)Sc1ccccc1,2.23
c1c(Br)ccc(C=NNC(=N)N)c1,1.3
NS(=O)(=O)c1c(Cl)cc2NC(CCl)NS(=O)(=O)c2c1,0.11
c(cccc1)(c1)CCCl,2.95
Cc1cc(C)cc(Cl)c1,3.88
Cc1ccc(Cl)c(C)c1,3.83
Cc1cc(Cl)ccc1C,3.82
Cc1cc(Cl)c(C)cc1,3.86
CCC1=C(Cl)C=CC=C1,2.95
CCC1=CC(Cl)=CC=C1,2.95
C1=CC(=CC=C1/C=N/N=C(N)N)Br,1.3
SC(=O)CC1=CC=CC=C1,1.91
NC(=N)N\N=C\C1=CC=C(Br)C=C1,1.3
N1C(=O)N(OCC=C)C(=O)C(Br)=C1C,0.32
CN(C)C(=O)Oc1cccnc1Br,1.14
Cc1cc(ccc1Br)NC(N)=O,2.49
c1c(Br)cc(CN(C)N=O)cc1,1.65
CN(Cc1ccc(Br)cc1)N=O,1.57
BrCCc1ccccc1,3.09
CC1=CC=C2NC(N)=NC2=C1,1.11
Cc1cc2[nH]c(N)[n]c2cc1,1.11
COC1=CC=C2NC(N)=NC2=C1,0.57
C1=CC(=CC(=C1)[N+](=O)[O-])/C=N/N=C(N)N,0.01
CC1=CC=CC=C1\C=N\O,2.53
Cc1ccc(cc1)NC=O,1.61
CC1=CC=C(\C=N\O)C=C1,2.4
ON=Cc1ccc(C)cc1,2.4
CC1=CC=C(CN=O)C=C1,2.4
CC(=O)Nc1ccccc1,1.16
Cc1ccccc1C(N)=O,0.76
Cc1cc(ccc1)C(N)=O,1.18
Cc1ccc(cc1)C(N)=O,1.18
CC(=O)c1ccccc1N,1.63
CC(=O)c1cccc(N)c1,0.83
CCC(=O)c1ccncc1,0.77
CO\N=C\C1=CC=CC=C1,2.53
CON=CC1=CC=CC=C1,2.53
NC(=N)NC(=O)Nc1cc(ccc1)N(=O)=O,1.28
C1=CC(=CC(=C1)[N+](=O)[O-])NC(=O)N=C(N)N,1.28
C1=CC=C(C(=C1)C=NN=C(N)N)[N+](=O)[O-],0.53
c1c(N(=O)=O)c(C=NNC(=N)N)ccc1,0.53
NC(=N)N\N=C\C1=CC=CC=C1[N+]([O-])=O,0.53
CN(C=O)c1ccccc1,1.09
CNC(=O)c1ccccc1,0.86
NC(=O)Cc1ccccc1,0.45
CCc1ccc(cc1)[N+]([O-])=O,3.03
Cc1cccc(c1C)[N+]([O-])=O,2.83
Cc1cccc(C)c1[N+]([O-])=O,2.95
Cc1cc(ccc1C)[N+]([O-])=O,2.91
CC(=O)Nc1ccccc1O,0.72
CC(=O)Nc1cccc(O)c1,0.73
CC(=O)Oc1ccc(N)cc1,0.45
Cc1cccc(C(N)=O)c1O,2.12
CCc1ccccc1[N+]([O-])=O,2.58
CCOC(=O)c1cccc[n]1,0.87
NC(=O)c1ccc(OC)cc1,0.86
CCOC(=O)c1ccc[n]c1,1.32
CCOC(=O)c1cc[n]cc1,1.43
COc1ccc(cc1)NC=O,1.03
COc1cc(ccc1)NC=O,1.25
COC(=O)Nc1ccccc1,1.75
COC(=O)c1ccccc1N,1.88
COC(=O)c1ccc(N)cc1,1.37
COc1ccccc1C(N)=O,0.86
c1c(N(=O)=O)cc(C=NNC(=N)N)cc1,0.01
NC(=N)N\N=C\C1=CC(=CC=C1)[N+]([O-])=O,0.01
COc1cc2[nH]c(N)[n]c2cc1,0.57
c1c(N(=O)=O)ccc(C=NNC(=N)N)c1,0.87
CN(C)C(=O)Oc1cccnc1N(=O)(=O),0.54
C1(SC)=NCCN1C2=CC=C(N(=O)=O)O2,1.19
c1c(C(=O)O)c(NC(=O)NN)ccc1,-0.49
NNC(=O)Nc1ccc(cc1)C(O)=O,-0.21
c1c(C(=O)O)cc(NC(=O)NN)cc1,-0.16
c1c(N(=O)=O)cc(CN(C)N=O)cc1,1.17
c1c(N(=O)=O)ccc(CN(C)N=O)c1,0.82
c1cc(N(=O)=O)ccc1C(=O)N(C)N,0.75
CN1C(C)=NS(=O)(=O)C2=CN=CC=C12,-0.8
CN1C(C)=NS(=O)(=O)C2=CC=CN=C12,-0.05
NC(=O)NNC(=O)c1ccccc1,-0.5
CC(=O)NNC(=O)c1cccc[n]1,-0.57
CN(N=O)C(=O)Nc1ccccc1,1.72
c1cc(C=NNC(=O)N)ccc1,1.27
NC(=O)N\N=C\C1=CC=CC=C1,1.27
OCC[n]1[n]c2ccccc2[n]1,0.92
c1ccc2n(CCO)nnc2c1,0.5
COC(=O)C=CCn1ccnc1N(=O)=O,0.32
COC(=O)\C=C\CN1C=CN=C1N(=O)=O,0.32
CC1=CC2=C(C=C1S(=O)(=O)N)S(=O)(=O)N=CN2,-0.32
Cc1cccc(c1)n2nnnc2N,1.24
C1=CC(=CC=C1/C=N/N=C(N)N)[N+](=O)[O-],0.87
NC(=N)N\N=C\C1=CC=C(C=C1)[N+]([O-])=O,0.87
n1cnc2n(C)cnc2c1NC(=O)C,-0.41
COc1ccccc1n2nnnc2N,0.56
COc1ccc(cc1)n2nnnc2N,0.85
COc1cccc(c1)n2nnnc2N,0.96
Nc2nc(N)c1c(N)cccc1n2,0.3
Cc1ccccc1n2nnnc2N,0.93
Cc1ccc(cc1)n2nnnc2N,1.2
NC(=S)N\N=C\C1=CC=CC(O)=C1,1.61
C=CCNC1=NC=NC2=C1NC=N2,1.09
C=CCNC1=NC=NC2=C1N=CN2,1.09
C1CN(C1)C1=C2N=CN=C2N=CN1,0.87
C1CN(C1)C1=NC=NC2=C1N=CN2,0.87
c1ccccc1C=NNC(=S)N,1.86
NC(=S)N\N=C\C1=CC=CC=C1,1.86
CN(C)c1[n]c[n]c2[s]ccc12,1.82
NC(=S)NN=Cc1cccc(O)c1,1.61
OCc1cc2OCOc2cc1,1.05
Cc1cccc(C(O)=O)c1O,2.86
CNC1=CC=C(C=C1)C(O)=O,1.01
c1cc(OC)ccc1NS(=O)(=O)C(F)(F)F,3.0
c1cc(SC)ccc1NS(=O)(=O)C(F)(F)F,3.74
FC(F)(F)S(=O)(=O)NCc1ccccc1,2.91
c1cc(C)ccc1NS(=O)(=O)C(F)(F)F,3.6
OC(=O)COc1cc(N)c(Cl)cc1,1.16
NC(=O)OCc1ccc(Cl)cc1,1.97
COC(=O)c1cc(Cl)ccc1N,3.3
COC(=O)Nc1ccccc1Cl,2.16
COC(=O)Nc1ccc(Cl)cc1,2.55
COC(=O)Nc1cccc(Cl)c1,2.58
COc1cccc(Cl)c1C(N)=O,0.59
CNC(=O)Oc1ccccc1Cl,1.64
CNC(=O)Oc1ccc(Cl)cc1,2.01
CNC(=O)Oc1cc(Cl)ccc1,2.03
O=C(CCl)Nc1ccccc1,1.63
CC(=O)Nc1ccccc1Cl,1.28
CC(=O)Nc1cccc(Cl)c1,2.15
Cc1cccc(Cl)c1C(N)=O,0.89
C1=CC(=C(C=C1NC(=O)N=C(N)N)Cl)[N+](=O)[O-],1.79
NC(=N)NC(=O)Nc1ccc(N(=O)(=O))c(Cl)c1,1.79
c1ccc(OC)cc1NS(=O)(=O)C(F)(F)F,3.13
c1ccc(S(=O)(=O)C)cc1NS(=O)(=O)C(F)(F)F,1.85
Cc1ccc(O)c(c1)C(O)=O,2.78
c1cc(S(=O)(=O)C)ccc1NS(=O)(=O)C(F)(F)F,1.99
Cc1[nH]c2ccccc2[n]1,1.43
COC(=O)Nc1ccccc1I,2.44
COC(=O)Nc1cccc(I)c1,3.03
CNC(=O)Oc1ccccc1I,1.94
CNC(=O)Oc1ccc(I)cc1,2.46
CNC(=O)Oc1cc(I)ccc1,2.52
CC(=O)Nc1ccccc1I,1.62
CC(=O)Nc1cccc(I)c1,2.64
CC(=O)Nc1ccc(cc1)S(=O)(=O)F,2.17
COC(=O)Nc1ccccc1F,1.66
c1cc(F)ccc1NC(=O)OC,1.95
c1c(F)cccc1NC(=O)OC,2.21
CNC(=O)Oc1ccccc1F,1.25
CNC(=O)Oc1ccc(F)cc1,1.28
CNC(=O)Oc1cc(F)ccc1,1.48
CC(=O)Nc1ccccc1F,1.03
CC(=O)Nc1ccc(F)cc1,1.47
CC(=O)Nc1cccc(F)c1,1.65
CN(N=O)C(=O)Nc1ccc(F)cc1,1.88
c1cc(Cl)c(N(=O)=O)cc1C=NNC(=N)N,0.53
C1=CC(=C(C=C1/C=N/N=C(N)N)[N+](=O)[O-])Cl,0.53
NC(=N)N\N=C\C1=CC(=C(Cl)C=C1)[N+]([O-])=O,0.53
Cc1ccc(cc1Cl)n2nnnc2N,1.89
CC(=O)Nc1ccccc1Br,1.34
CC(=O)Nc1ccc(Br)cc1,2.29
CC(=O)Nc1cccc(Br)c1,2.31
C=Cc1ccccc1,2.95
C1=C/C=C\C=C/C=C\1,3.08
C1C=CC=CC=CC=1,3.08
N#CSCc1ccccc1,1.99
CC1=CC=CC(=C1)N=C=S,3.92
Cc1ccc(cc1)N=C=S,3.92
CN1C(=O)Sc2ccccc12,1.98
COc1ccc(cc1)N=C=S,3.58
COc1cc(ccc1)N=C=S,3.68
[O-][N+](=O)c1ccc(cc1)OCC(O)=O,1.48
[O-][N+](=O)c1cc(ccc1)OCC(O)=O,1.37
COC(=O)C(=C\C1=CC=CO1)\N(=O)=O,1.88
c1ccoc1C=C(N(=O)(=O))C(=O)OC,1.88
COC(=O)\C=C\C1=CC=C(O1)N(=O)=O,1.65
c1cc(N(=O)(=O))oc1C=CC(=O)OC,1.65
CNC(=O)Oc1cc(Br)ccc1,2.25
CNC(=O)Oc1ccc(Br)cc1,2.17
CNC(=O)Oc1ccccc1Br,1.77
COc1cc(Cl)c(Cl)cc1OC,3.11
CC1=NC2=CC(Cl)=C(C=C2S(=O)(=O)N1)S(N)(=O)=O,0.03
CC1Nc2cc(Cl)c(cc2S(=O)(=O)N=1)S(N)(=O)=O,0.03
Clc1c(N)cc2N=C(C)NS(=O)(=O)c2c1,0.63
CN1C(N)=NC2=CC=C(Cl)C=C12,2.01
c1c(Cl)cc2nc(N)n(C)c2c1,2.09
CCCNc1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl,4.09
C(F)(F)(F)C1(OC)C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,4.06
NS(=O)(=O)C1=CC2=C(N[C@@H](NS2(=O)=O)C(Cl)Cl)C=C1Cl,0.56
C1=CC(=C(C=C1NC(=O)N=C(N)N)Cl)Cl,2.39
c1c(Br)cccc1NC(=O)OC,2.75
NC(=N)NC(=O)Nc1cc(Cl)c(Cl)cc1,2.39
NC(N)=NN=CC1=C(Cl)C=CC=C1Cl,3.2
NC(=N)N\N=C\C1=C(Cl)C=CC=C1Cl,3.02
CNC(=O)Nc1ccc(Cl)c(Cl)c1,2.94
ClCc1cc(CCl)ccc1,2.72
[O-][N+](=O)c1ccc(CCBr)cc1,2.9
Cc1cc(Br)cc(C(N)=O)c1O,2.76
Brc1ccccc1NC(=O)OC,2.3
Nc1cc2cc[nH]c2cc1,0.7
[H]OC1=C(C#N)C(=C([H])C(=N1)C([H])([H])[H])C([H])([H])[H],2.03
CNc1[n]c2ccccc2o1,1.82
c1nc(O)c2cnn(C(=O)CC)c2n1,0.3
CC1=CC(=O)C(C)=CC1=O,1.28
CC1=CC(=O)C=C(C)C1=O,1.22
C1COc2ccccc2O1,2.01
COc1ccccc1C=O,1.72
COc1cccc(C=O)c1,1.71
O=CCC1=CC=CC=C1,1.78
Cc1ccccc1C=O,2.26
C1COc2ccccc21,2.14
C1OCc2ccccc21,1.76
[CH2:9]1[O:1][C@@H:2]1[C:3]1=[CH:8][CH:7]=[CH:6][CH:5]=[CH:4]1,1.61
C1OC1c1ccccc1,1.61
Cn1nnnc1Sc2ccccc2,1.63
CN(C)Oc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O,0.76
CCNOc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O,1.03
CCO\C(O)=C\C1=NC2=NON=C2N=C1O,1.61
c1nc(O)c2cnn(COC(=O)C)c2n1,-0.35
CC(=O)OCN1N=CC2=C1N=CNC2=O,-0.35
COc2ccc1n(=O)c(N)nn(=O)c1c2,0.0
CCOC(=O)C1=NC2=C(NC=N2)C(=S)N1,-1.65
CC1C(=O)C=CC(=O)C=1C,1.23
CC(=O)c1cccc(O)c1,1.39
CC(=O)c1ccccc1O,1.92
Cc1cc(O)c(cc1)C(O)=O,2.99
COc1cc(C=O)ccc1O,1.21
COc1ccc(C=O)cc1O,0.97
COC(=O)c1cccc(O)c1,1.89
COC(=O)c1ccc(O)cc1,1.96
COc1ccccc1C(O)=O,1.59
COC1=CC=C(C=C1)C(O)=O,1.96
COc1cccc(C=O)c1O,1.37
COC1=CC=C(C=C1)C(=O)O[Pt](N)(N)(O)(Cl)Cl,-0.5
Cc1ccc(cc1)C(O)=O,2.27
CSc1ccc(cc1)C(O)=O,2.74
[H]OC([H])([H])C(=O)C1=C([H])C([H])=C([H])C([H])=C1[H],1.92
[CH3:10][C:2](=[O:1])\[CH:3]=[CH:4]/[C:5]1=[CH:9][CH:8]=[CH:7][O:6]1,1.35
CC(=O)\C=C\C1=CC=CO1,1.35
CC(=O)C=Cc1ccco1,1.35
CC(=O)Oc1ccccc1,1.49
Cc1ccccc1C(O)=O,2.46
Cc1cc(ccc1)C(O)=O,2.37
Cc2ccc1n(=O)c(N)nn(=O)c1c2,0.2
CCC(=O)N1C2=C(C=N1)C(=O)NC=N2,0.3
O=C1NCN=C2C=CC=CC12,0.77
NC(=O)C[n]1[n][n]c2ccccc12,-0.1
c1cc(N(=O)(=O))oc1C=CC(=O)NC,0.98
CNC(=O)\C=C\C1=CC=C(O1)N(=O)=O,0.98
COC(=O)Nc1ccccc1[N+]([O-])=O,2.1
COC(=O)Nc1cc(ccc1)[N+]([O-])=O,2.0
COC(=O)Nc1ccc(cc1)[N+]([O-])=O,2.12
NC(=O)c1c(N(=O)(=O))cccc1OC,-0.26
COC(=O)c1[n]cc[n]c1C(=O)OC,-0.02
NS(=O)(=O)CC1=NOC2=CC=CC=C12,0.5
NC(=O)Nc1ccc(cc1)C(O)=O,0.73
NNC(=O)c1cc2OCOc2cc1,1.16
CC(=O)Nc1ccccc1[N+]([O-])=O,1.0
CC(=O)Nc1cc(ccc1)[N+]([O-])=O,1.47
CC(=O)Nc1ccc(cc1)[N+]([O-])=O,1.66
NC(=O)c1c(N(=O)(=O))cccc1C,0.1
CC1=NC2=CC=CC=C2S(=O)(=O)N1,0.29
NC(=O)c1ccccc1C(N)=O,-1.73
NC(=O)c1cc(ccc1)C(N)=O,-0.21
[O-][N+](=O)c1ccc2CCNc2c1,1.92
[O-][N+](=O)c1cc2CCNc2cc1,2.07
CNC(=O)Oc1cc(ccc1)[N+]([O-])=O,1.39
CNC(=O)Oc1ccc(N(=O)(=O))cc1,1.47
CNC(=O)Oc1ccccc1N(=O)(=O),1.02
c1ccc2c(NN)ncnc2c1,1.67
NC(=O)C[n]1[n]c2ccccc2[n]1,0.28
CC1=CC(O)=NN1C1=CC=NC=N1,1.4
c1cncnc1N2C(C)=CC(=O)N2,1.4
Nc1[n]c2ccccc2c(N)[n]1,1.0
N/C(/NC#N)=N\c1ccccc1,1.05
C1=CC=C(C=C1)N=C(N)NC#N,1.05
N=C(NC#N)NC1=CC=CC=C1,1.05
NNC1=NN=CC2=CC=CC=C12,1.0
Oc1c(CC)cc(N(=O)=O)cc1N(=O)=O,2.67
C(c1ccccc1)n2cnnn2,1.36
C(c1ccccc1)n2ncnn2,1.03
C(C1=NN=NN1)C1=CC=CC=C1,1.36
C(c1[n][nH][n][n]1)c1ccccc1,1.36
COC1=NN(O)C2=CC=CC=C2[N+]1=O,-0.3
CC1=CC(=CC=C1)[N+](=O)NC#N,2.49
O=C1CC(N1)Sc2ccncc2,0.61
n1ccccc1SC2NC(=O)C2,0.61
CC(=O)OCc1ccccn1,0.39
CNC(=O)Oc1ccccc1,1.24
c1ccccc1NC(=O)NNC(=O)C,0.25
CC(=O)Oc1ccc(cc1)OC,1.54
COc1ccc(C(C)=O)c(O)c1,1.98
CCOC(=O)c1ccccc1O,2.95
CCOC(=O)c1cccc(O)c1,2.47
CCOc1ccc(cc1)C(O)=O,2.39
COC(=O)Cc1ccc(O)cc1,1.63
COc1ccc(CC(O)=O)cc1,1.42
COc1cccc(CC(O)=O)c1,1.5
COCc1ccc(cc1)C(O)=O,1.76
COC(=O)COc1ccccc1,1.41
COC(=O)c1ccccc1OC,2.04
COC(=O)c1ccc(cc1)OC,2.27
COc1ccc(C=O)cc1OC,1.22
COc1ccc(cc1C=O)OC,1.91
OC(=O)CSCc1ccccc1,2.1
[CH3:12][O:11][C:9](=[O:10])[CH2:8][S:7][C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]1,1.5
OC(=O)CCC1=CC=CC=C1,1.84
CC(OC1=CC=CC=C1)C=O,2.03
CC(=O)Oc1cc(ccc1)OC,1.61
COc1ccccc1OC(=O)C,1.38
Cc1ccc(cc1)OCC(O)=O,1.86
COC1=C(OC)C(=O)C(=CC1=O)OC,0.22
OC(=O)Cc1cc(S(=O)(=O)C)ccc1,0.06
c1ccccc1S(=O)(=O)CC(=O)OC,0.93
CC1=CC(=O)C(OC)=C(OC)C1=O,0.8
COc1cc(CC(O)=O)ccc1O,0.33
c1cc(OC)ccc1C(O)C(=O)O,0.63
COc1ccc(cc1OC)C(O)=O,1.61
COc1ccccc1OCC(O)=O,0.98
COc1cc(cc(c1)OC)C(O)=O,2.19
COc1cc(ccc1)OCC(O)=O,1.38
COc1ccc(cc1)OCC(O)=O,1.23
COc1cccc(OC)c1C(O)=O,0.66
OC(=O)COc1cc(SC)ccc1,1.9
Oc1ccc(CCC(O)=O)cc1,1.16
OCC(C(O)=O)c1ccccc1,0.77
O=C(OCCO)c(cccc1)c1,1.12
O=C(O)C(O)(c(cccc1)c1)C,0.8
Cc1ccccc1OCC(O)=O,1.98
Cc1cc(ccc1)OCC(O)=O,1.78
CC(=O)COc1ccccc1,1.04
CC(=O)OCc1ccccc1,1.96
Cc1cc(C=O)ccc1OC,2.23
Cc1ccccc1C(=O)OC,2.75
CCC(=O)c1ccccc1,2.19
O(c(cccc1)c1)CC=C,2.94
OC1=C(CC=C)C=CC=C1,2.54
COP(=O)(OC)Oc1ccc(C#N)cc1,0.84
CSc1cccc2[n]c(N)[n]c(N)c21,1.81
c1ccccc1CSC2=NN=NN2C,1.63
CC(C)NOc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O,1.37
CCCNOc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O,1.5
CC(C)=NNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O,3.05
c1c(N(=O)(=O))cccc1NC(=O)NNC(=O)C,0.67
c1cc(N(=O)(=O))ccc1NC(=O)NNC(=O)C,0.77
c1nc(O)c2cnn(COC(=O)OCC)c2n1,0.21
CCOC(=O)OCN1C2=C(C=N1)C(=O)NC=N2,0.21
CC1=NN=C(NS(=O)(=O)C2=CC=C(N)C=C2)S1,0.54
CS(=O)(=O)c1cccc2nc(N)nc(N)c12,0.63
N1C(C)=CC(=O)N1c2ncnc(OC)c2,0.99
Cc2cc1n(=O)nc(N)n(=O)c1cc2C,0.56
c1nc(O)c2cnn(C(=O)CCC)c2n1,0.85
CCCC(=O)N1C2=C(C=N1)C(=O)NC=N2,0.85
CC(=C)C1=CC=C(O)C=C1,2.9
Cc1cccc(c1)C(C)=O,2.15
CC(=O)Cc1ccccc1,1.44
CC1C(=O)C=C(C)C(=O)C=1C,1.82
Cc1cc(ccc1)C(=O)OC,2.77
Cc1ccc(cc1)OC(C)=O,2.11
Cc1ccc(cc1)C(=O)OC,2.7
CC1=CC=CC(CC(O)=O)=C1,1.95
Cc1ccc(CC(O)=O)cc1,1.86
CC(=O)c1ccccc1OC,1.82
CC(=O)c1cc(ccc1)OC,1.84
Cc1cccc(C)c1C(O)=O,2.21
O=C(c(ccc(O)c1)c1)CC,2.03
OCC=Cc1ccccc1,1.95
CCC(=O)c1ccccc1O,2.54
CCc1ccc(cc1)C(O)=O,2.89
C(OC1=CC=CC=C1)[C@H]1CO1,1.6
CCOC1=CC=C(C=O)C=C1,2.09
CCOC(=O)c1ccccc1,2.64
COC(=O)Cc1ccccc1,1.83
[OH:1][CH2:2]\[CH:3]=[CH:4]/[C:5]1=[CH:10][CH:9]=[CH:8][CH:7]=[CH:6]1,1.95
OC\C=C\C1=CC=CC=C1,1.95
COc1cc(cc(OC)c1O)C(O)=O,1.04
CCOC(=O)c1cc(O)c(O)c(O)c1,1.3
OC(=O)COc1cc(S(=O)(=O)C)ccc1,0.01
CCCC(=O)OCN1C=C(F)C(=O)NC1=O,0.47
CCC[n]1[n]c2ccccc2[n]1,2.53
C1CNC(N1)=NC1=CC=CC=C1,1.01
C1CN=C(Nc2ccccc2)N1,1.01
C1[C@@H]([C@@H]1N)C2=CC=CC=C2,1.49
N[C@H]1C[C@@H]1C1=CC=CC=C1,1.49
C1[C@H]([C@@H]1N)C2=CC=CC=C2,1.58
C1CCNc2ccccc21,2.29
OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(I)C(=O)NC1=O,-0.96
OCC1OC(CC1O)N1C=C(I)C(=O)NC1=O,-0.96
OC[C@@H]1CC[C@@H](O1)N1C=C(I)C(=O)NC1=O,-0.61
OCC1CCC(O1)N1C=C(I)C(=O)NC1=O,-0.61
ICCCc1ccccc1,3.9
OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(F)C(=O)NC1=O,-1.16
OCC1OC(CC1O)N1C=C(F)C(=O)NC1=O,-1.16
C1[C@H](O[C@H]([C@H]1F)N2C=CC(=O)NC2=O)CO,-0.87
O1C(CO)CC(F)C1N2C(=O)NC(=O)C=C2,-0.87
OC[C@H]1O[C@H](C[C@@H]1F)N1C=CC(=O)NC1=O,-0.49
O1C(CO)C(F)CC1N2C(=O)NC(=O)C=C2,-0.49
CCC[n]1[n][n]c2ccccc12,2.13
C[N+]1=C(N(C=C1)COCC#C)/C=N/O.[Cl-],-2.9
O\N=C\C1=NC=CN1COCCC#C,0.67
ON=Cc1nccn1COCCC#C,0.67
CCN(N=O)C(=O)Nc1ccccc1,2.25
c1cc(N=NN(C)C)ccc1C(=O)O,2.33
CN(C)\N=N\C1=CC=C(C=C1)C(O)=O,2.33
c1ccc(C(=O)O)cc1N=NN(C)C,2.03
CN(C)\N=N\C1=CC(=CC=C1)C(O)=O,2.03
CN(c1ccccc1)C(=O)N(C)N=O,1.58
[Cl-].O\N=C\C1=[NH+]C=CN1COCCC#C,0.67
Cc1ccc2c(c1)[n]c(N)[n]2C,1.47
c1ccc2nnn(CCCO)c2c1,0.91
OCCC[n]1[n]c2ccccc2[n]1,1.4
C[n]1c(N)[n]c2cc(ccc12)OC,0.87
NCCc1c[n]2ccccc2[n]1,0.59
c1ccc2nnn(C(C)C)c2c1,1.98
CC(C)[n]1[n]c2ccccc2[n]1,2.53
C1(=O)NC(=O)C(F)=CN1C(=O)OCC(C)C,0.87
C1(=O)NC(=O)C(F)=CN1C(=O)OCCCC,0.89
CS(=O)(=O)c1ccc(cc1)OCC(O)=O,0.06
FCCNCc1cc2cc(S(=O)(=O)N)oc2s1,0.34
CN(C)C(=O)Nc1ccc(Cl)cc1,1.94
CN(C)C(=O)Nc1cccc(Cl)c1,2.0
O1C(CO)CC(F)C1N2C(=O)N=C(N)C(Cl)=C2,-0.46
O=P(OC)(NCC)Oc1c(Cl)cc(Cl)c(Cl)c1,3.18
COP(=O)(OC)Oc1c(Cl)cc(C)cc1Cl,2.66
Cc1cc(Cl)c(OP(=S)(OC)OC)c(Cl)c1,4.56
CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,1.42
CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1,3.7
ClCCCc1ccccc1,3.55
[OH:14][CH2:13][C@H:12]1[O:11][C@H:10]([CH2:17][C@H:15]1[OH:16])[N:9]1[CH:1]=[C:2]([Br:3])[C:4](=[O:5])[NH:6][C:7]1=[O:8],-0.29
OC[C@@H]1O[C@@H](C[C@H]1O)N1C=C(Br)C(=O)NC1=O,-0.29
O[C@H]1C[C@@H](O[C@@H]1CO)N1C=C(Br)C(=O)NC1=O,-0.29
OCC1OC(CC1O)N1C=C(Br)C(=O)NC1=O,-0.29
C1C[C@@H](O[C@@H]1CO)N2C=C(C(=O)NC2=O)Br,-0.99
O1C(CO)CCC1N2C(=O)NC(=O)C(Br)=C2,-0.99
CN(C)C(=O)Nc1ccc(Br)cc1,2.19
CN(C)C(=O)NC1=CC(=CC=C1)Br,2.19
BrCCCc1ccccc1,3.72
C=CCSc1ccccc1,3.51
Cc1ccc(cc1Cl)NC(=O)NC,2.61
CNC(=O)Nc1cc(Cl)c(cc1)OC,1.76
CN(OC)C(=O)Nc1ccc(Cl)cc1,2.3
FCCCc1ccccc1,2.95
CN(OC)C(=O)Nc1ccc(F)cc1,1.46
CN(OC)C(=O)Nc1cccc(F)c1,1.68
CN(C)C(=O)Nc1ccc(F)cc1,1.13
CN(C)C(=O)Nc1cccc(F)c1,1.37
N(=O)(=O)c1nccn1CC(F)(F)C(=O)NCCC(=O)N,-0.95
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F,-1.4
C1[C@H](O[C@H]([C@H]1F)N2C=C(C(=NC2=O)N)F)CO,-0.92
O1C(CO)CC(F)C1N2C(=O)N=C(N)C(F)=C2,-0.92
Clc1cc(S(=O)(=O)C)c(S(=O)CC)cc1,2.31
NC(=O)c1cc(Cl)ccc1NCCO,1.26
OCC(O)COC1=CC=C(Cl)C=C1,1.2
CC(O)COc1ccc(Cl)cc1,2.41
CC1=C(C=CC(=C1)NC(=O)N=C(N)N)Cl,2.19
c1c(C)c(Cl)ccc1NC(=O)NC(=N)N,2.19
OC[C@@H]1CC[C@@H](O1)N1C=C(Cl)C(=O)NC1=O,-1.11
OCC1CCC(O1)N1C=C(Cl)C(=O)NC1=O,-1.11
c1cc(Cl)ccc1S(=O)(=O)NC(=O)NCC,1.79
NC(=O)CC[n]1[n][n]c2ccccc12,0.27
NC(=O)CC[n]1[n]c2ccccc2[n]1,0.66
OCC(=O)NC1=CC=CC=C1,0.71
c1cc(Cl)ccc1NC(=O)NNC(=O)C,1.12
ClC1=CC=CC=C1N=C1NCCN1,1.36
Clc1ccccc1NC1NCCN=1,1.36
OC1C(O)C(OC1CCl)N1C=C(F)C(=O)NC1=O,-0.54
O1C(CO)CC(F)C1N2C(=O)NC(=O)C(Cl)=C2,-0.28
OC[C@H]1O[C@H](C[C@@H]1F)N1C=C(Cl)C(=O)NC1=O,-0.17
OCC1OC(CC1F)N1C=C(Cl)C(=O)NC1=O,-0.17
NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1,1.4
CON(C)C(O)=NC1=CC=C(Cl)C(Cl)=C1,3.2
CON(C)C(=O)Nc1cc(Cl)c(Cl)cc1,3.2
CN(C)C(=O)NC1=CC(Cl)=CC(Cl)=C1,3.07
NC(CC1=CC(Br)=C(O)C=C1)C(O)=O,-0.72
CC(=O)Nc1ccc(Br)cc1OC,2.02
Cc1cc(Br)cc(c1O)C(=O)NC,3.51
CN(C)C(=O)Oc1ccccc1Br,2.17
CN(C)C(=O)Oc1ccc(Br)cc1,2.46
CC(=O)Nc1cc(C)c(Br)cc1,2.8
Cc1cc(Br)ccc1NC(C)=O,2.03
c1cc(Br)ccc1NC(=O)NNC(=O)C,1.38
c1c(Br)cccc1NC(=O)NNC(=O)C,1.48
CC(=O)NNC(=O)Nc1cc(Cl)ccc1,1.33
O=C(Nc1ccccc1)N(CCCl)N=O,2.49
n1cnccc1n2nc(C)cc2OC,0.5
OC1C(CCl)OC2C1Oc3nc(=N)ccn23,-3.1
O1C(CO)CC(F)C1N2C(=O)NC(=O)C(F)=C2,-0.72
S1CCNC1c2ccc(Cl)cc2,2.1
c1c(Cl)cccc1C2NCCS2,2.04
N[C@@H](CC1=CC(Cl)=C(O)C=C1)C(O)=O,-0.89
[NH2:5][C@H:4]([CH2:6][C:7]1=[CH:13][CH:11]=[C:10]([Cl:12])[CH:9]=[CH:8]1)[C:2]([OH:3])=[O:1],-0.48
NC(Cc1ccc(Cl)cc1)C(O)=O,-0.47
Cc1cc(ccc1Cl)OC(=O)NC,2.57
CC(=O)Nc1c(OC)c(Cl)ccc1,1.68
CC(=O)Nc1cc(Cl)c(cc1)OC,1.81
CCOC(=O)NC1=CC=C(Cl)C=C1,1.97
c1cc(Cl)ccc1COC(=O)NC,2.42
CN(C)C(=O)Oc1ccc(Cl)cc1,2.27
CN(C)C(=O)Oc1cccc(Cl)c1,2.33
Cc1c(Cl)cccc1NC(C)=O,1.82
Cc1cccc(Cl)c1NC(C)=O,1.22
Cc1ccc(cc1Cl)NC(C)=O,2.69
Cc1ccc(Cl)cc1NC(C)=O,1.82
CN(C)C(=O)c1ccccc1Cl,1.54
ClC1=CC=C(CN2CCNC2=NN(=O)=O)C=N1,0.57
Brc1ccc(N=C2NCCN2)cc1,1.75
BrC1=CC=C(NC2=NCCN2)C=C1,1.75
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)Br)CO)F,-0.04
C1C(F)C(CO)OC1N2C(=O)NC(=O)C(Br)=C2,-0.04
COC(=O)c1ccc(cc1)S(N)(=O)=O,0.64
OC(=O)CCCN1C(=O)C=CC1=O,0.4
CC(=O)OCCN1C(=O)C=CC1=O,0.49
O=C1C(C)=CC(=O)N1COC(=O)C,0.45
CCOC(=O)CN1C(=O)C=CC1=O,0.49
CC(=O)c1cc(ccc1)S(N)(=O)=O,0.21
CC(=O)c1ccc(cc1)S(N)(=O)=O,0.2
[O-][N+](=O)c1ccc(CCO)cc1,1.12
Cc1c(cccc1[N+]([O-])=O)OC,2.68
COc1ccc(N(=O)=O)c(C)c1,2.32
CCOc1ccc(cc1)[N+]([O-])=O,2.53
NC(=O)Cc1ccc(O)cc1,-0.09
NC(=O)COc1ccccc1,0.76
NC(=O)OCc1ccccc1,1.2
NCc1ccc(cc1)C(O)=O,1.03
[O-][N+](=O)CCc1ccccc1,2.08
OC(=O)CNc1ccccc1,0.62
O=C1NC(=O)[C@@H]2CC=CC[C@H]12,0.35
OCNC(=O)c1ccccc1,0.4
COC(=O)c1ccccc1S(N)(=O)=O,0.01
[H][C@@]12CC(=O)N1[C@@H](C(O)=O)\C(O2)=C\CO,-1.5
COc1ccc(cc1)C(N)=S,1.63
OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,2.45
CC(=C)c1ccccc1,3.48
CC1=CC=C(C=C)C=C1,3.35
CC1=CC(C=C)=CC=C1,3.35
[CH3:1]\[CH:2]=[CH:3]/[C:4]1=[CH:9][CH:8]=[CH:7][CH:6]=[CH:5]1,3.35
C\C=C\C1=CC=CC=C1,3.35
CC=Cc1ccccc1,3.35
c(cccc1)(c1)CC=C,3.23
C1CC1c1ccccc1,3.27
FC(F)(F)C1=NC2=C(N1)C(Cl)=C(Cl)C(Cl)=C2Cl,3.97
CSc1ccccc1C(N)=O,0.71
FC(F)(F)c1[nH]c2c([n]1)c(Br)c(Br)c(Br)c2Br,4.81
[CH3:10][O:9][P@@:7]1(=[S:8])[O:6][CH2:5][C:4]2=[C:12]([O:11]1)[CH:13]=[CH:1][CH:2]=[CH:3]2,2.67
COP1(=S)OCc2ccccc2O1,2.67
C1COP(Oc2ccccc2)O1,1.42
CSc1ccc(cc1)C(N)=S,2.01
CC(=S)Nc1ccccc1,1.71
Cc1ccc(cc1)C(N)=S,2.01
CSC(=O)Nc1ccccc1,2.4
C1[C@H](O[C@H]([C@H]1F)N2C=C(C(=O)NC2=O)F)CO,-0.72
c1ccc(C(F)(F)F)cc1N=NN(C)C,3.78
CN(C)\N=N\C1=CC(=CC=C1)C(F)(F)F,3.78
CNC(=O)Nc1ccc(cc1)C(O)=O,1.1
CCNC(=O)\C=C\C1=CC=C(O1)N(=O)=O,1.39
CN(C)C(=O)Oc1ccccc1[N+]([O-])=O,1.35
CN(C)C(=O)Oc1ccc(cc1)[N+]([O-])=O,1.5
CN(C)C(=O)Oc1cccc(c1)N(=O)=O,1.56
CN(C)C(=O)\C=C\C1=CC=C(O1)N(=O)=O,0.82
c1cc(N(=O)(=O))oc1C=CC(=O)N(C)C,0.82
CCOC1=CC2=C(C=C1)N=C(S2)S(N)(=O)=O,2.01
OC[C@@H]1C=C[C@@H](O1)N1C=CC(=S)NC1=O,-0.28
OCC1OC(C=C1)N1C=CC(=S)NC1=O,-0.28
c1c(OC)cc2N=C(C)NS(=O)(=O)c2c1,0.56
OC(=O)CNC(=O)NC1=CC=CC=C1,0.77
NC(=O)CNC1=CC=CC=C1C(O)=O,0.95
NC(=O)CNC1=CC=C(C=C1)C(O)=O,0.95
C1=CC(=CC=C1C(=O)O)NC(=O)CN,0.95
CC(=O)NCC1=CC=C(C=C1)N(=O)=O,0.91
CN(C(C)=O)C1=CC=C(C=C1)[N+]([O-])=O,0.91
CC(=O)Nc1c(cccc1C)[N+]([O-])=O,0.61
CC(=O)Nc1ccc(C)cc1[N+]([O-])=O,1.49
CCOC(=O)\N=[N+](/[O-])C1=CC=CC=C1,2.53
c1cc(N(=O)(=O))oc1C=CC(=O)NCC,1.39
CC(=O)Nc1ccc(cc1[N+]([O-])=O)OC,1.09
CC(=O)Nc1cc(ccc1OC)[N+]([O-])=O,1.6
c1cc(C(#N))ccc1N=NN(C)C,2.39
n1cnccc1n2nc(OC)cc2C,2.21
c1cc2N(C(C)C(=O)N)N=Nc2cc1,0.35
C1=CC2=NN(C(C)C(=O)N)N=C2C=C1,0.86
COc1cccc2[n]c(N)[n]c(N)c21,1.18
CN(C)c1ccc(cc1)/[N+](/[O-])=N/C#N,2.3
CN(C)C1=CC=C(C=C1)N(=O)=NC#N,2.3
Cc1cccc2[n]c(N)[n]c(N)c21,1.26
CN(C)\N=N\C1=CC=C(C=C1)C#N,2.39
CN(C)c1ccc(cc1)N=C=S,3.96
O=C(O)C(N)Cc(ccc(N(=O)(=O))c1)c1,-1.25
CN(C)C1=CC(=CC=C1)N=C=S,3.96
CC(C)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O,3.1
c1(OCCO)cc2SC(S(=O)(=O)N)=Nc2cc1,0.59
OC(=O)CONC(=O)NC1=CC=CC=C1,0.26
OC[C@@H]1C=C[C@@H](O1)N1C=CC(=O)NC1=O,-1.07
OCC1OC(C=C1)N1C=CC(=O)NC1=O,-1.07
OC(=O)COc1cc(NC(=O)N)ccc1,0.26
[NH2:5][C@H:4]([CH2:6][C:7]1=[CH:15][CH:14]=[C:10]([CH:9]=[CH:8]1)[N:11](=[O:12])=[O:13])[C:2]([OH:3])=[O:1],-1.25
CCOC(=O)N=[N+]([O-])c1ccccc1,2.53
s1c(C(=O)C)c(N)c(C(#N))c1S(=O)CC,1.82
CN(C)N=Nc1ccc(cc1)C(F)(F)F,4.0
[O-][N+](=O)C1=CC=C(C=C1)C1CSCN1,1.68
CN(C)c1[n]c2ccccc2o1,2.1
CN1C(=O)N(C)c2ccccc12,1.46
CC1=CC2=C(C=C1C)N=CN2,2.35
CN1C(N)=CC2=C1C=CC=C2,1.72
CN(C)c1ccc(cc1)C#N,2.2
CNC1=CC2=CC=CC=C2N1,1.72
N[C@@H](CC1=CC(I)=C(O)C=C1)C(O)=O,-0.56
c1cc(I)ccc1NC(=O)NNC(=O)C,1.65
c1c(I)cccc1NC(=O)NNC(=O)C,1.71
NC(Cc1ccc(F)cc1)C(O)=O,-1.89
CN(C)C(=O)Oc1ccc(F)cc1,1.58
CN(C)C(=O)Oc1cccc(F)c1,1.75
c1cc(F)ccc1NC(=O)NNC(=O)C,0.45
c1c(F)cccc1NC(=O)NNC(=O)C,0.73
CC(=O)N(C)/N=N/c1ccc(F)cc1,2.77
CN(N=NC1=CC=C(F)C=C1)C(C)=O,2.77
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)I)CO)F,0.21
C1C(F)C(CO)OC1N2C(=O)NC(=O)C(I)=C2,0.21
CN(C)\N=N\C1=CC=C(C=C1)C(F)(F)F,4.0
COc1ccccc1NCC#N,1.3
c1ncccc1C2CCC(=O)N2,-0.3
C1CC(=O)N[C@@H]1C2=CN=CC=C2,-0.3
O=N(=O)C1=CC=C(C=C1)C1NCCS1,1.68
S1C(c2cc(N(=O)(=O))ccc2)NCC1,1.59
c1cc(C)c2N=C(C)NS(=O)(=O)c2c1,0.52
c1c(C)cc2N=C(C)NS(=O)(=O)c2c1,0.74
Cc1ccc2N=C(C)NS(=O)(=O)c2c1,0.81
c1n(=O)cccc1C2CCC(=O)N2,-1.01
NC(=O)NC(=O)CC1=CC=CC=C1,0.87
c1cccc(O)c1C=NNC(=O)C,1.71
O=C1CCN(N1)c1ccccc1,0.89
CC(=O)N\N=C\C1=C(O)C=CC=C1,1.71
CC(=O)NC(=O)Nc1ccccc1,1.6
CC(=O)Nc1ccccc1C(N)=O,0.32
CC(=O)Nc1ccc(cc1)C(N)=O,0.01
C#CCOc1noc2CCNCc12,0.4
CNC(=O)NC(=O)c1ccccc1,1.27
CNC(=O)ON=Cc1ccccc1,1.49
CNC(=O)O\N=C\C1=CC=CC=C1,1.49
[O-][N+](=O)c1cccc(CC(O)=O)c1,1.45
[O-][N+](=O)c1ccc(CC(O)=O)cc1,1.39
CCCCCCCC(=O)NN,1.0
CC(C)CC(C)(C)C,4.536
NC(=O)C(SCCCC)(C)C,1.81
OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,-2.7
NCCCCCCCC(O)=O,-2.55
CC(C)C[C@H](CN)CC(O)=O,-1.35
NC(=O)OCCCCCCC,2.36
CC(C)CN1CCOCC1,1.17
CC1(C)CCC(C)(C)N1O,1.0
CC(=O)N(CCC)C(C)C,1.48
CC(=O)NC(=O)C(N)CCCNC(N)=N,-2.84
CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N,-2.84
CC(=O)NC(CCCNC(N)=N)C(N)=O,-2.84
C(C)(C)=NN(C)P(=O)(N1CC1)N2CC2,0.51
CC(=O)NC(=O)C(N)CCCCN,-2.82
CC(=O)N[C@@H](CCCCN)C(=O)N,-2.82
CC(=O)NC(CCCCN)C(N)=O,-2.82
CCCCCNC(=O)C1CN[Pt](Cl)(Cl)N1,-0.04
CCCCCCCCF,4.2
CCCCCCCCCl,4.89
NCC1CCCC(CN)C1,0.73
CC(C)CN(CC(C)C)N=O,2.34
CC(C)C(N)C(=O)NC(C)C(O)=O,-1.14
CCOCCN(CCOCC)N=O,0.79
CC(C)C(O)C(C)(C)CO,1.24
CCCC(O)C(CC)CO,3.22
CCCCCCOCCO,1.86
CC(C)COCC(C)C,2.78
CCC(C)(O)C(C)(C)C,1.99
CCCCOCCCC,3.21
CCCCC(O)CCC,2.68
CCCCC(CC)CO,2.84
[CH3:9][CH2:8][CH2:7][CH2:6][CH2:5][CH2:4][C@H:2]([CH3:1])[OH:3],2.9
[Br-].CC1OC(C[N+](C)(C)C)CS1,-2.1
[I-].CC1OC(CC1O)[N+](C)(C)C,-2.95
[I-].CCC(=O)OCC[N+](C)(C)C,-2.96
[I-].C[N+](C)(C)CC1CCCO1,-2.3
[I-].C[N+](C)(C)CC1CCOC1,-2.65
[Br-].C[N+](C)(C)CC1CCCO1,-2.65
[Br-].C[N+](C)(C)CC1CCOC1,-2.3
CCCC(=NN=C(N)N)CCC,1.73
NC(=N)NN=C(CCC)CCC,1.73
CNC(=S)NCCCCCC,2.31
CCCCCCC(C)Br,4.89
CCCCCCCCBr,4.89
CCO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O,-2.28
O1C(CO)C(O)C(O)C(O)C1OCC,-2.28
CCOP(=O)(OCC)\N=C1/SCC(C)S1,1.04
CC1CSC(=NP(=O)(OCC)OCC)S1,1.04
[Br-].C[N+](C)(C)CCOC(=O)C=C,-3.63
CC1(C)CCC(C)(C)N1[O] |^1:9|,1.0
NC(=O)N(CCCCCCN(N=O)C(=O)N)N=O,0.58
CCCCCC(NC(=O)NN=O)NC(=O)NN=O,0.58
CN(O)c1[n]c([n]c([n]1)N(C)C)N(C)C,1.61
CNc1[n]c([n]c([n]1)N(C)C)N(C)C,1.83
CNc1nc(NC)nc(NC(C)C)n1,1.87
[NH2:5][C@@H:4]1[NH:6][CH2:7][N:8]([C@H:9]2[O:17][C@@H:14]([CH2:15][OH:16])[C@@H:12]([OH:13])[C@@H:10]2[OH:11])[C:2](=[O:1])[NH:3]1,-2.17
CC1N(N=O)C(C)C(C)N(N=O)C1C,0.91
CCCCCCCC1=NN=NN1,2.01
CCCCCCCc1[n][nH][n][n]1,2.01
O=N(=O)OCCCCCCCCON(=O)=O,4.4
CCCCCCC(CON(=O)=O)ON(=O)=O,4.63
CC(C)C(N=C(O)C(N)CO)C(O)=O,-1.53
CC(C)C[C@H](NC(=O)CN)C(O)=O,-0.78
CCOP(=O)(OCC)\N=C1\SCC(C)S1,1.04
[CH3:5][CH2:4][O:3][P:2](=[O:1])([O:6][CH2:7][CH3:8])\[N:9]=[C:10]1\[S:11][CH2:12][C@H:13]([CH3:14])[S:15]1,1.04
COP(=O)(OC)C(\C)=C/C(=O)N(C)C,0.0
[CH3:8][CH2:7][CH2:6][CH2:5][C@H:4]([CH2:9][CH3:10])[C:2]([OH:3])=[O:1],2.64
CCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,-1.51
CCSC1OC(CO)C(O)C(O)C1O,-1.51
C1COCCOCCOCCO1,-0.04
OC(=O)CCCCC(S)CCS,2.41
C1CC(CCC1CO)CO,2.96
CC(C)COC(=O)C(C)C,2.48
CCCC(CCC)C(O)=O,2.75
CCCCCOC(=O)CC,2.67
CCCCC(CC)C(O)=O,2.64
COP(=O)(OC)OC(C)=CC(=O)N(C)C,-0.49
[Na+].CCCCCCCC([O-])=O,-1.38
CC1(C)CCC(C)(C)O1,2.06
C[C@@H]1CCC[C@H](C1O)C,2.1
C[C@@H]1CCC[C@@H](C1O)C,2.37
CC1CC(C)CC(O)C1,2.37
CCCCC(CC)C=O,3.07
CCCCCCCC=O,2.9
COP(=O)(OC)O\C(C)=C/C(=O)N(C)C,0.0
[CH3:7][CH:6]([CH3:8])[C@@H:4]([OH:5])[C:3]([CH3:9])([CH3:10])[CH2:2][OH:1],1.24
CCCCOCCOCCO,0.56
CCOCCOCCOCC,0.39
[O-][N+](=O)c1cc2[n]c([nH]c2cc1Cl)C(F)(F)F,3.21
FC(F)(F)c1cc(ccc1)C(F)(F)F,3.83
FC(F)(F)c1ccc(cc1)C(F)(F)F,3.83
CC(=O)Nc1c(F)c(F)c(F)c(F)c1F,1.7
Cc1c(F)c(F)c(C(O)=O)c(F)c1F,3.15
[O-][N+](=O)c1cc2[nH]c([n]c2cc1)C(F)(F)F,2.68
FC(F)(F)C1=NC2=CC(=CC=C2N1)N(=O)=O,2.68
c1ccc(C(F)(F)F)cc1N(=O)=NC(#N),2.52
c1cc(C(F)(F)F)ccc1N(=O)=NC(#N),2.47
c1c(Cl)cc2N=C(C(F)(F)F)NS(=O)(=O)c2c1,1.65
[F:1][C:1]([F:1])([F:1])[C:1]1=[N:1][C:1]2=[C:1]([NH:1]1)[C:1]([Cl:1])=[CH:1][CH:1]=[CH:1]2,2.93
FC(F)(F)c1[nH]c2cccc(Cl)c2[n]1,2.93
FC(F)(F)c1[nH]c2cc(Cl)ccc2[n]1,3.39
FC(F)(F)C1=NC2=CC(Cl)=CC=C2N1,3.39
ClC(Cl)(Cl)c1ccc(cc1)C(Cl)(Cl)Cl,4.62
c1cc(Cl)c(Cl)cc1NC(=O)C(F)(F)F,3.9
FC(F)(F)c1[nH]c2cc(Br)ccc2[n]1,3.57
FC(F)(F)C1=NC2=CC(Br)=CC=C2N1,3.57
N#CC(=Cc1ccc(I)o1)C#N,2.42
N#CC(=Cc1ccc(Cl)o1)C#N,2.17
N#Cc1ccc(cc1)C#N,0.93
N#Cc1cc(ccc1)C#N,0.8
N#Cc1ccccc1C#N,0.99
c1cc(C(#N))ccc1N(=O)=NC(#N),1.18
N(=O)(=O)C=Cc1c(Cl)cc(Cl)cc1,3.26
CC(=O)c1cc(F)c(Cl)cc1Cl,3.4
c1cc(Cl)c(Cl)cc1NC(=O)C(F)F,3.18
CC(=O)Nc1c(F)c(Cl)c(F)c(Cl)c1,2.9
Brc1cc2ccccc2[n][n]1,1.72
O=C(Nc1ccc(Br)cc1)C(F)(F)F,3.34
ClC1(Cl)C2(Cl)CC(CBr)C1(Cl)C(Cl)=C2Cl,5.9
c1ccc(C(#N))cc1N(=O)=NC(#N),1.15
N#Cc1cccc(c1)N=C=S,3.13
N#CC(=Cc1ccco1)C#N,1.4
o1c(N(=O)(=O))ccc1C=C2SC(=O)NC2(=O),0.63
[O-][N+](=O)C1=CC=C(O1)\C=C1/SC(=O)NC1=O,0.63
C1=C(OC(=C1)[N+](=O)[O-])/C=C/2\C(=O)NC(=O)S2,0.63
o1c(N(=O)(=O))ccc1C2=CC(=O)NC(=O)S2,0.55
[O-][N+](=O)c1ccc(C=C2SC(=S)NC2=O)o1,0.74
[O-][N+](=O)C1=CC=C(O1)\C=C1/SC(=S)NC1=O,0.74
[O-][N+](=O)C1=CC=C(O1)\C=C1\SC(=S)NC1=O,0.74
[O-][N+](=O)c1cc2c(cc1)NC(=O)C2=O,0.47
FC(F)(F)C1=NC2=CC(Cl)=C(C=C2N1)N(=O)=O,3.21
NC(=O)C1=C(C(O)=O)C(Cl)=C(Cl)C(Cl)=C1Cl,-1.68
CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC,0.1
[O-][N+](=O)c1c2NC(=O)C(=O)Nc2cc(Cl)c1Cl,0.21
[I-].CCCCC[N+](C)(C)C,-2.22
[Cl-].CC[N+](CC)(CC)CC,-3.15
[Br-].CC[N+](CC)(CC)CC,-2.82
CCS(=O)(=O)CCSP(=S)(OCC)OCC,1.87
[CH3:1][CH2:2][O:3][P:4](=[S:5])([O:6][CH2:7][CH3:8])[S:9][CH2:10][CH2:11][S@:12](=[O:13])[CH2:14][CH3:15],1.73
CCS(=O)CCSP(=S)(OCC)OCC,1.73
CCOP(=O)(SCCC)SCCC,3.59
CCSCCSP(=O)(CC)OCC,2.03
CC(OP(C)(C)=O)C(C)(C)C,1.08
CS(=O)(=O)OCCCNCCCOS(C)(=O)=O,-1.71
CCCCCCNCCO,1.67
CC(C)(C)CC(C)(C)N,2.68
CCN(C(C)C)C(C)C,2.68
CCN(CCC)CCC,2.68
[CH3:7][CH2:6][CH2:5][CH2:4][C@H:3]([CH2:8][CH3:9])[CH2:2][NH2:1],2.82
CCCCC(CN)CC,2.82
CCCCCCC(C)N,2.81
[I-].CC[N+](CC)(CC)CC,-2.82
CC[N+](CC)(CC)CC,-3.15
CN(C)P(=O)(N1CCCC1)N(C)C,0.82
FC(F)(F)c1[nH]c2c([n]1)c(Cl)cc(Cl)c2Cl,3.78
[F:1][C:1]([F:1])([F:1])[C:1]1=[N:1][C:1]2=[C:1]([NH:1]1)[C:1]([Cl:1])=[CH:1][C:1]([Cl:1])=[CH:1]2,3.49
FC(F)(F)c1[nH]c2cc(Cl)cc(Cl)c2[n]1,3.49
[F:1][C:1]([F:1])([F:1])[C:1]1=[N:1][C:1]2=[C:1]([NH:1]1)[C:1]([Cl:1])=[C:1]([Cl:1])[CH:1]=[CH:1]2,3.49
FC(F)(F)c1[nH]c2ccc(Cl)c(Cl)c2[n]1,3.49
FC(F)(F)c1[nH]c2c([n]1)c(Cl)ccc2Cl,2.87
N#CC(=Cc1ccc(Br)o1)C#N,2.16
BrC1=CC2=C(NC(=O)C(=O)N2)C(=C1Br)N(=O)=O,0.74
FC(F)(F)C1=NC2=CC(Br)=C(Br)C=C2N1,4.15
FC(F)(F)C1=NC2=C(N1)C(Cl)=CC(Cl)=C2Cl,3.78
[F:1][C:1]([F:1])([F:1])[C:1]1=[N:1][C:1]2=[C:1]([NH:1]1)[C:1]([Br:1])=[C:1]([Br:1])[C:1]([Br:1])=[CH:1]2,4.08
FC(F)(F)c1[nH]c2cc(Br)c(Br)c(Br)c2[n]1,4.08
CN(C)P(=O)(N(CC)CC)N(C)C,0.66
CCOP(=S)(OP(=S)(OCC)OCC)OCC,3.99
CCO[Si](OCC)(OCC)OCC,3.2
O=P(OC)(SC)NCCCCCC,1.11
[I-].CC(C)OCC[N+](C)(C)C,-1.72
CCCOCC[N+](C)(C)C.[I-],-1.97
NC(=O)NC(=O)C(OC)(CC)CC,0.96
CC(C)[C@H](NC(=O)[C@H](C)N)C(O)=O,-1.13
CC(=O)Oc1ccccc1[N+]([O-])=O,1.55
CNC(=O)O\N=C1\SCOC1CCOC,0.51
CNC(=O)O\N=C1/SCOC1C(C)C,1.48
CNC(=O)O\N=C1\SCOC1C(C)C,1.48
CNC(=O)ON=C1SCOC1CCC,1.52
CCCC1OCS\C1=N/OC(=O)NC,1.52
CCCC1OCS\C1=N\OC(=O)NC,1.52
C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N,-2.71
OC(=O)C1CCCN1C(=O)C(N)C,-2.71
CNC(=O)ON=C1SCCSC1(C)C,1.51
CNC(=O)O\N=C1/SCCSC1(C)C,1.51
CNC(=O)O\N=C1\SCCSC1(C)C,1.51
CN1CCCC1C(=O)NC(C)=O,-1.19
CNC(=O)C1CCCN1C(=O)C,-1.19
CC[C@H](N1CCCC1=O)C(N)=O,-0.6
CCOC(=O)NN1CCC=CC1,1.09
[CH3:1][CH2:1][CH2:1][CH2:1][CH2:1][CH:1]1[CH:1]=[N:1][N:1]=[CH:1]1,2.96
N1N=CC(CCCCC)=C1,2.96
O=NN(CCF)C(=O)NC1CCSCC1,1.43
CC(C)Nc1[n]c(NCCO)[n]c(Cl)[n]1,0.78
CCNc1[n]c(Cl)[n]c(NC(C)C)[n]1,2.61
CNC(=O)ON=C1SCOC1C(C)C,1.48
CNC(=O)O\N=C1/SCOC1CCOC,0.51
CNC(C(C)C)C(=O)NC(C)=O,-0.35
CNC(=O)ON=C1SCOC1CCOC,0.51
CCN(CC)N=Nc1nc[nH]c1C(N)=O,0.78
CCN(CC)\N=N\C1=C(NC=N1)C(N)=O,0.78
CCN(CC)N=NC1N=CN=C1C(N)=O,0.78
CCN(CC)NN=C1N=CN=C1C(N)=O,0.78
CNC(=S)NCSCCC1=CNC=N1,0.16
N1=CNC=C1CSCCNC(=S)NC,0.16
CNC(=S)NCCSCC1=CN=CN1,0.16
O=C1N(N)C(SC)=NN=C1CC(C)C,1.39
C(C)(C)C1=NN=C(SCC)N(N)C1(=O),1.52
CC(C)CNC(=O)CNC(=O)C=[N]#N,0.37
CC(C)CNCC(=O)NC(=O)C=N#N,0.37
CCCCNC(=O)CNC(=O)C=N#N,0.37
CCCCNC(=O)CNC(=O)C=[N+]=N,0.37
O=C1N(N)C(C)=NN=C1C(C)(C)C,1.03
n1nc(N(C)C)cc(N(C)C)c1,0.84
CN(C)c1ccc([n][n]1)N(C)C,0.99
NC1=NC(=O)N(C[C@@H](CO)OCP(O)(O)=O)C=C1,-3.9
O=NN(CCCl)C(=O)NC1CCS(=O)(=O)CC1,0.19
O=NN(CCCl)C(=O)NC1CCSCC1,2.07
O=NN(CCCl)C(=O)NC1CCCC1,2.2
CC(C)=CCC(C)=C,3.5
CCOC(=O)C1=NC=NC1=NNN(C)C,0.44
CCC(=O)NC1N=NC(NC(=O)CC)=N1,0.07
CCC(=O)Nc1n[nH]c(NC(=O)CC)n1,0.07
Nc1[n]c(cc(N)[n+]1[O-])N1CCCC1,0.84
C1CCN(C1)C2=NC(=N)N(C(=C2)N)O,0.84
OCC(O)C(CO)OCn1ccnc1N(=O)=O,-1.47
CS(=O)(=O)CCCn1c(C)ncc1N(=O)(=O),-1.0
CS(=O)(=O)CCOCN1C=CN=C1CN=O,-0.84
CS(=O)(=O)CCOCN1C=CN=C1\C=N\O,-0.84
CS(=O)(=O)CCOCn1ccnc1C=NO,-0.84
[Cl-].CS(=O)(=O)CCOCN1C=C[NH+]=C1\C=N\O,-0.84
COCC(O)Cn1c(C)nc(N(=O)(=O))c1,-0.36
COCC(O)Cn1c(C)ncc1N(=O)(=O),0.04
COCC(O)Cn1c(C)cnc1N(=O)=O,0.03
CCOCC(O)Cn1c(N(=O)(=O))ncc1,0.04
COCC(Cn1ccnc1N(=O)=O)OC,0.06
[Cl-].CN1C=C[N+](CCS(C)(=O)=O)=C1\C=N\O,-3.5
CCOC[N+]1=C([NH+](C=C1)C)/C=N/O.[Cl-],-2.7
[Cl-].COCC[N+]1=C(\C=N\O)N(C)C=C1,-2.98
CCOC(=O)C1=C(\N=N\N(C)C)N=CN1,0.44
N1=CNC(C(=O)OCC)=C1N=NN(C)C,0.44
C1COCCN1C2=CC(=N)N([C](N2)N)[O-],0.36
S1C(CC)(CC)C(=O)NC(=O)C1,1.52
C(=CC=C(C)C)(C)C,3.5
CCCCCC#CC,3.57
s1cccc1CCN(C)C,1.99
s1cc(CCN(C)C)cc1,1.94
S1C(S(=O)(=O)N)=CC=C1S(=O)(=O)CCCCO,-0.34
CCC(=O)N[C@H]1CCC(=O)O[Pt]2(N[C@@H]3CCCC[C@@H]3N2)OC1=O,-0.453
CCC(=O)NC1CCC(=O)O[Pt]2(NC3CCCCC3N2)OC1=O,-0.453
S1C(S(=O)(=O)N)=CC=C1SCCCCO,0.95
O=CCCNC(=O)C1CCC1,-0.04
Nc1[n]c(cc(N)[n+]1[O-])N1CCOCC1,0.36
COC(=O)C1=CCCN(C)C1,0.35
C1(C)(CC)C(=O)NC(=O)CC1,0.23
CCC(=O)NC(=O)C1CCC1,-0.04
CCCC(=O)N1CCCC1=O,1.18
Cc1ccoc1CN(C)C,1.63
COCCCNC(=O)Cn1cnc(n1)N(=O)=O,-0.49
COCCCNC(=S)Cn1cnc(n1)N(=O)=O,0.63
n1c(N(=O)=O)ncn1CC(=O)NCCCC,0.89
NC(=O)C1=C(\N=N\N(CCO)CCO)N=CN1,-1.09
NC(=O)C1=C(NC=N1)\N=N\N(CCO)CCO,-1.09
NC(=O)c1[nH]cnc1N=NN(CCO)CCO,-1.09
CN(C(=O)N[C@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O)N=O,-0.92
CCCC(NC(=O)C)C(=O)OC,0.33
NC(C1CCCCC1)C(O)=O,-0.9
[NH3+]C[C@H]1CC[C@@H](CC1)C([O-])=O,-1.87
NC[C@H]1CC[C@@H](CC1)C(O)=O,0.3
NCC1CCC(CC1)C(O)=O,-1.87
C1CCCCN1CCC(=O)O,-2.45
CCOC(CCC#N)OCC,0.75
O=C1CCCCCCCN1,0.67
CC1(C)CC(C)(C)N(=C1)=O,-0.15
CC(C)N(CC=C)C(C)=O,1.14
CCCN(CC=C)C(C)=O,1.14
CCN1CCCCCC1=O,0.65
NC(N)=NC1=NC(CSCC\C(N)=N/S(N)(=O)=O)=CS1,-0.81
CNc1[n]c([n]c(NC(C)C)[n]1)SC,2.38
CSC1=NC(=NC(=N1)N(C)C)N(C)C,2.8
COc1nc(N)nc(NC(C)(C)C)n1,1.93
[CH3:1][CH2:2][NH:3][C:4]1=[N:14][C:11]([O:12][CH3:13])=[N:10][C:6]([NH:7][CH2:8][CH3:9])=[N:5]1,1.82
n1c(N)n(=O)c(N)cc1N(CC)CC,1.16
CCCCNc1cc(N)[n+]([O-])c(N)[n]1,1.02
[H]C(=O)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H](O)CO,-2.1
S=C1CCCCCCCN1,1.44
C1CCCCCCC1,4.45
CC(C)C1O[C@H]2CN[Pt]3(NC[C@@H]2O1)OC(=O)CC(=O)O3,-1.29
CC(C)[C@@H](C(=O)NC)NC(=O)C,-0.35
CC(=O)NC(C(C)C)C(=O)NC,-0.35
CC(C)CC(N)C(=O)NC(C)=O,-0.13
CC(C)C[C@@H](C(=O)N)NC(=O)C,-0.13
CC(C)CC(NC(C)=O)C(N)=O,-0.13
CCC(C)C(N)C(=O)NC(C)=O,-0.03
CC[C@H](C)[C@@H](C(=O)N)NC(=O)C,-0.03
CCC(C)C(NC(=O)C)C(=O)N,-0.03
O=NN1CCCCCCCC1,2.04
CCC1CCCCC1,4.56
CC1C[C@H]2N[Pt]3(N[C@@H]2CC1C)OC(=O)C(=O)O3,-0.64
CCC1CC[C@H]2N[Pt]3(N[C@@H]2C1)OC(=O)C(=O)O3,-0.47
ClCCCCCCCCCl,4.56
CC(=C)CC(C)(C)C,4.55
CCCCC(=C)CC,4.31
CCCCCCC=C,4.57
CCCCC\C=C/C,4.57
CC=CCCCCC,4.51
CCCCNC1=CC(=N)N([C](N1)N)[O-],1.02
CN(C(=O)N[C@@H](C=O)[C@H]([C@H]([C@@H](CO)O)O)O)N=O,-0.89
NC(=O)C1=NC=NC1N=NN(CCO)CCO,-1.09
CN(N=O)C(=O)NC(C=O)C(O)C(O)C(O)CO,-1.45
COC(=O)CCCCC(=O)OC,1.03
CC(=O)CCCCC(=O)OC,0.55
C1(C)C(C)C(O)C(C)C(=O)O1,0.36
CC(=O)CC(CCC)C(O)=O,1.31
OC(=O)CCCC[C@@H]1CCSS1,2.1
CC(C)(O)C#CC(C)(C)O,0.7
CC(=O)CC(=O)C(C)(C)C,1.67
CC(=C)C(=O)OC(C)(C)C,2.54
CC(=C)C(=O)OCC(C)C,2.66
CC(=C)C(=O)OCCCC,2.88
OC1CCC(CC1O)C=C,0.63
OCC(C(CC1C2)C2)C1,1.99
CC(C)CC(C)(O)C#C,2.0
C1CCCCC1C2CO2,2.43
CCCCCC#CCO,2.5
CCCCC#CCCO,1.9
[I-].C[N+](C)(C)CC1=CC=CO1,-2.4
[I-].C[N+](C)(C)CC1=COC=C1,-2.4
[Br-].C[N+](C)(C)CC1=COC=C1,-2.4
O=C(OCC)CCCCC(=O)O,0.91
CCOC(=O)CC1(C)OCCO1,0.8
CCOC(=O)CCC(=O)OCC,1.2
CC(=O)N(C)SN(C)C(=O)ON=C(C)SC,1.3
CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O)N=O,-0.85
CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,-1.45
[CH3:1][N:2]([N:3]=[O:4])[C:5](=[O:6])[NH:7][C@@H:8]1[C@@H:9]([OH:10])[O:11][C@H:12]([CH2:13][OH:14])[C@H:15]([OH:16])[C@H:17]1[OH:18],-0.85
OC1COC(OC)C(O)C1NC(=O)N(C)N=O,-1.08
COC(=O)N(C)SN(C)C(=O)O\N=C(\C)SC,1.4
C/C(=N\OC(=O)N(C)SN(C)C(=O)OC)/SC,1.4
COC(=O)N(C)SN(C)C(=O)ON=C(C)SC,1.4
CS\C(C)=N/OC(=O)N(C)SN(C)C(C)=O,1.3
CC(C)NC(=O)N1C(O)CN(C)C1=O,0.96
CCOC(=O)C(O)C(O)C(=O)OCC,-0.29
C[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)C,-2.0
CC(NC(=O)C(C)NC(=O)C)C(=O)N,-2.0
CCCNC(=O)N1C(O)CN(C)C1=O,0.99
NC2=NCC(CN1CCOCC1)O2,-0.22
CCCCCCc1[n][n]c(N)o1,1.43
CCCCCCCC#N,2.75
CCOC(=O)[C@H](O)[C@@H](O)C(=O)OCC,-0.29
[CH3:14][CH2:13][O:12][C:10](=[O:11])[C@@H:8]([OH:9])[C@@H:6]([OH:7])[C:2](=[O:1])[O:3][CH2:4][CH3:5],-0.29
ClC1=CC(Cl)=C(\C=C\N(=O)=O)C=C1,3.26
C1=CC2=C(C=C1Cl)NC(=NS2(=O)=O)C(Cl)Cl,1.81
c1c(Cl)cc2N=C(C(Cl)Cl)NS(=O)(=O)c2c1,1.81
OC(=O)Cc1ccc(Cl)cc1,2.12
OC(=O)Cc1cccc(Cl)c1,2.09
OC(=O)c1ccc(CCl)cc1,2.12
CC(=O)Oc1ccccc1Cl,2.18
CC(=O)Oc1cc(Cl)ccc1,2.32
Cc1cccc(Cl)c1C(O)=O,2.31
CC(=O)c1ccc(Cl)cc1O,2.97
COC(=O)c1ccccc1Cl,2.38
COC(=O)c1cccc(Cl)c1,2.85
COC(=O)c1ccc(Cl)cc1,2.87
ClCC(=O)C1=CC=CC=C1,1.84
CC(=O)c1ccccc1Cl,2.09
CC(=O)c1cccc(Cl)c1,2.51
Nc1[n]c2cccc(Cl)c2c(N)[n]1,1.72
CSc1[nH]c2cc(Cl)ccc2[n]1,3.22
[CH3:1][S:1][C:1]1=[N:1][C:1]2=[C:1]([NH:1]1)[CH:1]=[CH:1][C:1]([Cl:1])=[CH:1]2,3.22
CC(=O)Nc1ccc(Cl)cc1[N+]([O-])=O,1.78
c1cc(Cl)c2N=C(C)NS(=O)(=O)c2c1,0.72
CC1=NC2=CC(Cl)=CC=C2S(=O)(=O)N1,1.21
COC1=C(O)C(Cl)=CC(C=O)=C1,1.76
CC(=O)C1=CC=C(Cl)C(Cl)=C1Cl,3.57
COC1=C(O)C=C(Cl)C(C=O)=C1,1.76
OC(=O)Cc1ccc(S(=O)(=O)F)cc1,1.86
OC(=O)COc1cccc(F)c1,1.48
OC(=O)Cc1ccccc1F,1.5
OC(=O)Cc1ccc(F)cc1,1.55
OC(=O)Cc1cccc(F)c1,1.65
CC(=O)Oc1ccccc1F,1.76
CC(=O)Oc1cccc(F)c1,1.74
COC(=O)c1ccccc1F,1.82
COC(=O)c1ccc(F)cc1,2.28
CC(=O)c1cccc(F)c1,1.77
CC(=O)c1ccc(F)cc1,1.72
Nc1[n]c2cccc(F)c2c(N)[n]1,1.19
Fc1ccc2N=C(C)NS(=O)(=O)c2c1,0.62
OC(=O)COc1cccc(c1)S(F)(F)(F)(F)F,2.78
OCc1cc(ccc1)C(F)(F)F,2.24
NC(=O)Nc1cc(ccc1)C(F)(F)F,2.31
CC(=O)Nc1c(F)cccc1F,0.69
CC(=O)Nc1ccc(F)cc1F,1.5
OC(=O)COc1cccc(Cl)c1,2.03
CC1=NC2=CC=CC(Cl)=C2S(=O)(=O)N1,0.62
CC(=O)Nc1ccc(Cl)cc1F,1.91
CC(=O)Nc1cccc(Cl)c1F,1.83
NS(=O)(=O)c1c(Cl)cc2NC(C(F)(F)F)NS(=O)(=O)c2c1,0.49
OC(=O)Cc1cccc(Br)c1,2.37
CC(=O)Oc1ccccc1Br,2.2
CC(=O)c1ccc(Br)cc1O,3.15
COC(=O)c1ccc(Br)cc1,2.95
O=C(CBr)c1ccccc1,2.19
CC(=O)c1ccccc1Br,2.28
O=C(c(cccc1Br)c1)C,2.47
CC(=O)c1ccc(Br)cc1,2.43
Nc1[n]c2cccc(Br)c2c(N)[n]1,1.91
N1C(=O)N(OCC#C)C(=O)C(Br)=C1C,-0.1
c1c(Br)cc2N=C(C)NS(=O)(=O)c2c1,1.37
Brc1ccc2N=C(C)NS(=O)(=O)c2c1,1.37
CC1=NS(=O)(=O)C2=C(N1)C=CC(=C2)Br,1.36
OCCOc1c(Br)cc(Br)cc1Br,3.42
CC(=O)Nc1c(Br)cccc1Br,1.53
c1cc[s]c1-c1ccc[s]1,3.75
c1cccc2[s]ccc21,3.12
c1ccc2C=CS(=O)c2c1,1.01
OC(=O)Cc1ccc(Br)cc1,2.31
OC(=O)COc1ccc(Br)cc1,2.45
OC(=O)COc1cccc(Br)c1,2.22
CNC(=O)Oc1cc(Cl)cc(Cl)c1,3.03
[NH2:1][S:2](=[O:3])(=[O:4])[C:5]1=[CH:21][C:20]2=[C:9]([NH:10][C@@H:11]([NH:16][S:17]2(=[O:18])=[O:19])[C:12]([Cl:13])([Cl:14])[Cl:15])[CH:8]=[C:6]1[Cl:7],0.82
NS(=O)(=O)c1c(Cl)cc2NC(C(Cl)(Cl)Cl)NS(=O)(=O)c2c1,0.82
COc1c(O)c(OC)c(Cl)c(Cl)c1Cl,3.74
COc1c(cc(Cl)c(Cl)c1Cl)OC,4.01
c1cc(Cl)c(Cl)cc1NC(=O)SC,4.23
c1cc(O)ccc1NC(=O)C(Cl)Cl,1.6
COC(=O)Nc1cc(Cl)c(Cl)cc1,3.32
CNC(=O)Oc1c(Cl)ccc(Cl)c1,2.44
c1ccc(Cl)c(Cl)c1OC(=O)NC,2.48
CC(=O)Oc1coc(CBr)cc1=O,0.51
CNC(=O)Oc1cc(Cl)c(Cl)cc1,2.8
CC(=O)Nc1c(Cl)cccc1Cl,1.32
CC(=O)Nc1cc(Cl)ccc1Cl,2.19
CC(=O)Nc1cc(Cl)cc(Cl)c1,3.17
CC(=O)Nc1ccc(Cl)cc1Cl,2.18
CC(=O)Nc1c(Cl)c(Cl)ccc1,2.09
CC(=O)Nc1cc(Cl)c(Cl)cc1,3.0
Clc1c(Cl)cc2nc(N)n(C)c2c1,2.98
OC(=O)COc1ccc(S(=O)(=O)F)cc1,1.82
CC1=NS(=O)(=O)C2=C(N1)C=CC(=C2)I,1.61
CC1=Nc2ccc(I)cc2S(=O)(=O)N1,1.61
CC1=NC2=C(N1)C=CC(=C2)[N+]([O-])=O,1.94
Nc2nc(N)c1c(cccc1n2)N(=O)=O,1.19
N1C=NN=C1SC1=CC=CC=C1,1.45
N1N=CN=C1SC1=CC=CC=C1,1.45
N1C=C(SC2=CC=CC=C2)N=N1,2.65
N1N=NC=C1Sc2ccccc2,2.65
[O-][N+](=O)c1ccc(/C=N/N2CCOC2=O)o1,-0.04
[H]C(=NN1CCOC1=O)C1=CC=C(O1)[N+]([O-])=O,-0.04
CC(=O)Nc1c(cccc1[N+]([O-])=O)[N+]([O-])=O,0.56
Cc1c(cc(cc1[N+]([O-])=O)C(N)=O)[N+]([O-])=O,0.68
CC1=NC2=CC(=CC=C2S(=O)(=O)N1)[N+]([O-])=O,0.65
CC1=NS(=O)(=O)C2=C(N1)C=CC(=C2)[N+](=O)[O-],0.65
CC1=NC2=CC=C(C=C2S(=O)(=O)N1)N(=O)=O,0.65
COc2nn(=O)c1ccccc1n2=O,-0.3
CC1=CC2=NSN=C2C(=C1C)[N+]([O-])=O,2.64
c1ccccc1C2=N(=O)ON=C2N,1.47
c1ccccc1C2=NON(=O)=C2N,1.42
c1ccc2nn(CC(=O)O)nc2c1,-1.64
OC(=O)C[n]1[n][n]c2ccccc12,-1.88
Oc1cc2cc[nH]c2cc1,1.11
c1ccc2CC(=O)Nc2c1,1.16
COC1=C(O)C=CC(=C1)C#N,0.82
COC(=O)c1cc(ccc1)[N+]([O-])=O,1.89
CC(=O)Oc1ccc(cc1)[N+]([O-])=O,1.5
CC(=O)Oc1cc(ccc1)[N+]([O-])=O,1.82
Cc1c(cccc1[N+]([O-])=O)C(O)=O,2.16
Cc1cc(ccc1[N+]([O-])=O)C(O)=O,2.42
Cc1cc(C(O)=O)c(cc1)[N+]([O-])=O,1.63
Cc1ccc(cc1[N+]([O-])=O)C(O)=O,2.35
CC(=O)c1ccc(cc1O)N(=O)=O,2.05
COC(=O)c1ccccc1[N+]([O-])=O,1.66
[OH:10][C:9]1=[CH:11][CH:12]=[C:6](\[CH:5]=[CH:4]/[N:1](=[O:2])=[O:3])[CH:7]=[CH:8]1,2.12
[O-][N+](=O)C=Cc1ccccc1,2.11
OC1=CC=C(\C=C\N(=O)=O)C=C1,2.12
N(=O)(=O)C=Cc1ccc(O)cc1,2.12
[OH:9][C:8]1=[CH:7][C:6](\[CH:5]=[CH:4]/[N:1](=[O:2])=[O:3])=[CH:12][CH:11]=[CH:10]1,2.07
OC1=CC(\C=C\N(=O)=O)=CC=C1,2.07
[O-][N+](=O)C=Cc1cccc(O)c1,2.07
CC(=O)c1ccccc1[N+]([O-])=O,1.28
CC(=O)c1cc(ccc1)[N+]([O-])=O,1.42
[O:1]=[N:2](=[O:3])\[CH:4]=[CH:5]/[C:6]1=[CH:11][CH:10]=[CH:9][CH:8]=[CH:7]1,2.11
O=C1NC(=O)NC1c2cnccc2,-0.95
Cc1[nH]c2cc(ccc2[n]1)[N+]([O-])=O,1.94
Nc1[n]c2cccc(I)c2c(N)[n]1,2.12
COc1ccc(cc1)/[N+](/[O-])=N/C#N,2.15
c1ccc2c(N)cnnc2c1,1.04
Nc1cccc2[n]cc[n]c21,1.29
Nc1cc2[n]cc[n]c2cc1,0.9
N1C=NN=C1C1=CC=CC=C1,1.54
c1[n][nH]c([n]1)-c1ccccc1,1.54
N1C=NC(=N1)C1=CC=CC=C1,1.54
N1C=C(N=N1)C1=CC=CC=C1,1.91
c1[n][nH][n]c1-c1ccccc1,1.91
C1[S]=NN=C1C1=CC=CC=C1,2.42
Cc1ccccc1C#N,2.21
c1cc[n]2ccccc21,2.49
N1C=CC2=C1C=CC=C2,2.14
[CH2:1]1[CH:1]=[N:1][C:1]2=[C:1]1[CH:1]=[CH:1][CH:1]=[CH:1]2,2.14
OC(=O)Cc1ccccc1I,2.33
OC(=O)Cc1ccc(I)cc1,2.64
OC(=O)Cc1cccc(I)c1,2.62
CC(=O)Oc1ccccc1I,2.55
COC(=O)c1ccccc1I,2.74
Nc1c[n]c2ccccc2[n]1,1.5
Nc1cc2ccccc2[n][n]1,1.0
Nc1[n]c[n]c2ccccc21,1.28
NC1=NC(O)=C2C=CC=CC2=N1,0.6
COC1=CC=C(C=C1)N(=O)=NC#N,2.15
COc1cc(ccc1)/[N+](/[O-])=N/C#N,2.24
COC1=CC=CC(=C1)N(=O)=NC#N,2.24
C[n]1[n]cc2ccc(cc12)[N+]([O-])=O,1.95
N(=O)(=O)c1ccc2cn(C)nc2c1,1.76
Nc1[n]o[n]c1-c1ccccc1,1.81
N=C1NC(=O)C2=C(N1)C=CC=C2,0.6
[NH2:9][C:8]1=[N:10][C:11]2=[C:4]([CH:3]=[CH:2][CH:1]=[CH:12]2)[C:5](=[O:6])[NH:7]1,0.6
Nc1[n][n]cc2ccccc21,0.82
NC1Nc2ccccc2C(=O)N=1,0.6
c1ccc(C)cc1N(=O)=NC(#N),2.49
c1cc(C)ccc1N(=O)=NC(#N),2.39
o1nc(c2ncccc2)c(C)n1,2.09
o1nc(C)nc1c2ncccc2,0.89
o1nc(c2ncccc2)nc1C,0.79
o1c(c2ncccc2)nnc1C,0.46
CN1N=Nc2ccccc2C1=O,0.84
OC(=O)C1=CC=CC=C1C(O)=O,0.73
OC(=O)c1cc(ccc1)C(O)=O,1.66
OC(=O)c1ccc(cc1)C(O)=O,2.0
OC(=O)C1=CC(=CC=C1)N=C=S,3.52
CC(=O)Oc1c(Cl)cccc1Cl,2.94
COC(=O)c1c(Cl)cccc1Cl,2.79
ClCC(=O)C1=CC=C(Cl)C=C1,2.84
CC(=O)C1=C(Cl)C=C(Cl)C=C1,2.73
c1c(Cl)cc2N=C(CCl)NS(=O)(=O)c2c1,1.68
C1=CC2=C(C=C1Cl)NC(=NS2(=O)=O)CCl,1.68
COC1=C(C(C=O)=CC(Br)=C1O)[N+]([O-])=O,1.88
COC(=O)C(=C\C1=CC=C(Br)O1)\N(=O)=O,2.74
c1cc(Br)oc1C=C(N(=O)(=O))C(=O)OC,2.74
Brc1cc2cc[nH]c2cc1,3.0
[Br:1][C:1]1=[CH:1][C:1]2=[C:1]([CH:1]=[CH:1]1)[N:1]=[CH:1][CH2:1]2,3.0
CC(=O)Nc1c(F)cc(Br)c(N(=O)(=O))c1,2.11
OC(=O)COc1cc(Br)c(Cl)cc1,2.75
Clc1cc(Br)c2N=C(C)NS(=O)(=O)c2c1,1.65
CC1=NS(=O)(=O)C2=C(N1)C(=CC(=C2)Cl)Br,1.65
CC(=O)Nc1c(F)c(Cl)c(Br)cc1,2.86
CC(=O)Nc1c(Br)c(Cl)cc(Cl)c1,3.04
O=CC1=CC=C(C=C1)N=C=S,3.52
[O-][N+](=O)c1cccc(c1C(O)=O)C(O)=O,0.75
CNC.OC(=O)COc1ccc(Cl)cc1Cl,0.65
C[NH2+]C.[O-]C(=O)COC1=CC=C(Cl)C=C1Cl,0.65
OC(=O)COc1cc(Cl)cc(F)c1,2.2
Clc1cc(N(=O)(=O))c2N=C(C)NS(=O)(=O)c2c1,0.85
CC1=NS(=O)(=O)C2=CC(=CC(=C2N1)[N+](=O)[O-])Cl,0.85
Clc1c(N(=O)(=O))cc2N=C(C)NS(=O)(=O)c2c1,1.42
N#CCc1ccc(Cl)cc1,2.47
ClC1=CC=CC2=C1NC=C2,3.25
Clc1cc2[nH]ccc2cc1,3.25
OC(=O)COc1cc(I)c(Cl)cc1,3.1
Clc1cc(I)c2N=C(C)NS(=O)(=O)c2c1,1.81
COC(=O)c1c(F)cccc1Cl,2.42
COC1=C(O)C(Cl)=C(Cl)C(C=O)=C1,2.47
COc1c(OC)c(Cl)c(Cl)c(Cl)c1Cl,4.86
O=C(CCl)Nc1cc(Cl)c(Cl)cc1,3.29
CC(=O)Nc1ccc(Cl)c(Cl)c1Cl,2.88
CC(=O)Nc1cc(Cl)c(Cl)c(Cl)c1,3.76
OC(=O)COc1cc(Cl)c(Cl)cc1,2.81
OC(=O)COC1=C(Cl)C=CC=C1Cl,2.81
OC(=O)COc1cc(Cl)cc(Cl)c1,2.84
COc1c(C(O)=O)c(Cl)ccc1Cl,2.21
[O-][N+](=O)c1cc2cc[s]c2cc1,2.92
OC(=O)c1ccc(N=C=S)cc1,3.52
c1ccc(Cl)cc1C=CN(=O)(=O),2.57
N#Cc1cc(ccc1)C(O)=O,1.48
C1=CC(=CC(=C1)[N+](=O)NC#N)C(F)(F)F,2.52
C1=CC(=CC=C1C(F)(F)F)[N+](=O)NC#N,2.47
NC1=NC2=C(S1)C=C(OC(F)(F)F)C=C2,2.3
FC(F)(F)c1[nH]c2ccccc2[n]1,2.67
CCc1[n]c(C#N)c(C#N)[n]c1Cl,1.79
[Cl:8][C:7]1=[CH:9][CH:10]=[C:11]([CH:15]=[C:6]1\[CH:5]=[CH:4]/[N:1](=[O:2])=[O:3])[N:12](=[O:13])=[O:14],2.23
ClC1=C(\C=C\N(=O)=O)C=C(C=C1)N(=O)=O,2.23
N(=O)(=O)C=Cc1c(Cl)ccc(N(=O)(=O))c1,2.23
[O-][n+]1o[n]c(Cl)c1-c1ccccc1,2.82
c1ccccc1C2=NON(=O)=C2Cl,2.7
Clc1[n]o[n]c1-c1ccccc1,3.2
Clc1cc2ccccc2[n][n]1,1.57
ClC1=NC2=C(C=CC=C2)N=C1,2.23
ClC1=NC2=CC=CC=C2C=N1,2.23
ClC1=CC2=C(C=C1)C=NC=N2,1.74
Clc1cccc2[n]cc[n]c21,1.75
OC(=O)COC1=C(Cl)C(Cl)=CC(Cl)=C1,3.31
OC(=O)COC1=C(Cl)C(Cl)=C(Cl)C=C1,3.31
OC(=O)Cc1c(Cl)c(Cl)ccc1Cl,3.2
FC(F)(F)CNOc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O,1.39
O=C(c1ccccc1)C(F)(F)F,2.15
O=Cc1cc(ccc1)C(F)(F)F,2.47
[O-][N+](=O)c1ccc(o1)-c1c[s]c(NC=O)[n]1,-1.14
N#Cc1ccc(cc1)C(O)=O,1.56
O=C1NC2=CC=CC=C2C1=O,0.83
N#Cc1cccc(C=O)c1,1.18
C1=CC(=CC(=C1)[N+](=O)NC#N)C#N,1.15
C1=CC(=CC=C1C#N)[N+](=O)NC#N,1.18
O=C1N=C(N)SC1=Cc2oc(N(=O)(=O))cc2,1.09
NC1=NC(=O)\C(S1)=C\C1=CC=C(O1)[N+]([O-])=O,1.09
NC1=NC(=O)\C(S1)=C/C1=CC=C(O1)[N+]([O-])=O,1.09
c1ccccc1C2=NON=C2N(=O)=O,2.63
OC(=O)c1cc(ccc1)C(F)(F)F,2.95
[O-][N+](=O)c1cc2ccccc2[n][n]1,0.73
C(F)(F)(F)S(=O)(=O)Nc1cc(C(F)(F)F)ccc1,4.5
C(F)(F)(F)S(=O)(=O)Nc1ccc(C(F)(F)F)cc1,4.47
Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F,3.57
FC(F)(F)C(F)(F)c1ccccc1,3.36
CCC1=C(F)C(F)=C(F)C(F)=C1F,3.36
FC(F)(F)C(=O)CC(=O)C1=CC=CS1,1.46
OC(=O)c1ccc(cc1)C(F)(F)F,3.1
CN1N=CC(Cl)=C1C1=NC(=NO1)C1=NON=C1N,2.77
ClC1=CC=CC(\C=C\N(=O)=O)=C1,2.57
N[Pt](N)(Cl)(Cl)(OC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1C(O)=O,0.25
c1ccc2C(=O)N=C(N)Oc2c1,0.27
s1nnc(c2ccccc2)c1,2.42
s1c(C(#N))cc(C(#N))c1S(=O)CC,1.78
CSC(=O)c1cccc2[n][n][s]c12,3.1
COc1c(cc(cc1N(=O)=O)C(O)=O)N(=O)=O,1.73
COC(=O)C(=C\C1=CC=C(O1)N(=O)=O)\N(=O)=O,1.6
c1cc(N(=O)(=O))oc1C=C(N(=O)(=O))C(=O)OC,1.6
COC(=O)C1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O,1.84
COC(=O)C1=CC(=CC(=C1)N(=O)=O)N(=O)=O,1.84
[O:13]=[N:12](=[O:14])\[CH:11]=[CH:10]/[C:9]1=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]1)[N:1](=[O:2])=[O:3],1.8
O=N(=O)\C=C\C1=C(C=CC=C1)N(=O)=O,1.8
N(=O)(=O)c1ccccc1C=CN(=O)(=O),1.8
[O:2]=[N:1](=[O:3])\[CH:4]=[CH:5]/[C:6]1=[CH:14][CH:13]=[C:9]([CH:8]=[CH:7]1)[N:10](=[O:11])=[O:12],1.89
O=N(=O)\C=C\C1=CC=C(C=C1)N(=O)=O,1.89
N(=O)(=O)C=Cc1ccc(N(=O)(=O))cc1,1.89
[O:13]=[N:12](=[O:14])\[CH:11]=[CH:10]/[C:9]1=[CH:1][CH:2]=[CH:3][C:4](=[CH:8]1)[N:5](=[O:6])=[O:7],1.82
O=N(=O)\C=C\C1=CC(=CC=C1)N(=O)=O,1.82
c1ccc(N(=O)(=O))cc1C=CN(=O)(=O),1.82
Nc1ccc2C(=O)N(O)C(=O)c2c1,0.16
c1ccccc1N2C(=O)NC(=O)O2,1.74
S=C1SNC(=N1)C1=CC=CC=C1,2.13
Sc1nc(ns1)c2ccccc2,2.13
NC1=NC2=CC(=CC=C2N1)C#N,1.13
[O-][N+](=O)c1ccc(C=NN2CC(=O)NC2=O)o1,-0.47
O[C@@H]1OC(=O)c2ccccc21,0.57
OC1OC(=O)C2=CC=CC=C12,0.57
OC(=O)C1=CC=CC(C=O)=C1,1.76
OC(=O)c1ccc(C(=O))cc1,1.76
O=Cc1cc2OCOc2cc1,1.05
O=S1(=O)C=Cc2ccccc12,0.88
O=C1OCc2ccccc21,0.8
c1cccc2occc21,2.67
[O:16]=[C:15]1[CH2:14][N:3](\[N:4]=[CH:5]/[C:6]2=[CH:13][CH:12]=[C:8]([O:7]2)[N:9](=[O:10])=[O:11])[C:2](=[O:1])[NH:17]1,-0.47
Nc1[nH]c2cc(ccc2[n]1)C#N,1.13
o1c(N(=O)(=O))ccc1C=Cc2noc(N)n2,1.3
[NH2:15][C:14]1=[N:16][C:11](\[CH:10]=[CH:9]\[C:8]2=[CH:7][CH:6]=[C:2]([O:1]2)[N:3](=[O:4])=[O:5])=[N:12][O:13]1,1.3
N(=O)(=O)c1cc(N(=O)(=O))c2cnn(C)c2c1,1.63
O=N(=O)C1=CC=C(O1)C=CC1=NN=CN1,1.1
O=N(=O)C1=CC=C(O1)C=Cc1ncn[nH]1,1.1
[O-][N+](=O)C1=CC=C(O1)\C=C\C1=NN=CN1,1.1
C1=C(OC(=C1)[N+](=O)[O-])/C=C/C2=NC=NN2,1.1
[O-][N+](=O)C1=CC=C(O1)\C=C\C1=NNC=N1,1.1
s1c(C(#N))c(OC)c(C(#N))c1S(=O)C,2.02
N#CCc1ccc(cc1)[N+]([O-])=O,1.37
[Cl:5][C:4]1=[CH:6][C:7](\[CH:8]=[CH:9]/[N:10](=[O:11])=[O:12])=[CH:1][CH:2]=[CH:3]1,2.57
ON1C=Nc2ccccc2C1=O,-0.45
c1[n]c[n]c2ccccc21,1.0
c1cccc2[n][n]ccc21,0.93
c1[n][n]cc2ccccc21,0.57
COC(=O)C(=C\C1=CC=C(I)O1)\N(=O)=O,3.0
c1cc(I)oc1C=C(N(=O)(=O))C(=O)OC,3.0
OC(=O)COc1cc(I)cc(F)c1,2.42
O=C(Nc1ccccc1)C(F)(F)F,2.21
NC(=O)c1ccccc1C(F)(F)F,0.68
NC(=O)c1ccc(cc1)C(F)(F)F,1.71
NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)N=CNS2(=O)=O,0.32
NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC=NS2(=O)=O,0.32
COC(=O)c1c(F)cccc1F,1.96
[O-][N+](=O)c1cc(ccc1Cl)OCC(O)=O,1.85
COC(=O)c1c(Cl)cccc1N(=O)=O,2.21
COC(=O)c1ccc(Cl)cc1N(=O)=O,2.35
[Cl:1][C:2]1=[C:7](\[CH:8]=[CH:9]/[N:10](=[O:11])=[O:12])[CH:6]=[CH:5][CH:4]=[CH:3]1,2.85
Clc1ccccc1C=CN(=O)(=O),2.85
[Cl:4][C:3]1=[CH:2][CH:1]=[C:7](\[CH:8]=[CH:9]/[N:10](=[O:11])=[O:12])[CH:6]=[CH:5]1,2.44
c1cc(Cl)ccc1C=CN(=O)(=O),2.44
c1c[n]c2ccccc2[n]1,1.32
c1[n][n]c(o1)-c1ccccc1,1.31
c1ccn2C(=O)C=CN=c2c1,0.2
NC(=O)c1cc(ccc1)C#N,0.52
[O:7]=[C:6]1[NH:5][C:4]2=[C:11]([NH:10][C:8]1=[O:9])[CH:12]=[CH:1][CH:2]=[CH:3]2,0.2
Oc1[n]c2ccccc2[n]c1O,0.2
N1C(=O)c2ccccc2C(=O)N1,0.11
[O:1]=[N:1](=[O:1])[C:1]1=[CH:1][CH:1]=[CH:1][C:1]2=[C:1]1[CH:1]=[CH:1][NH:1]2,2.63
[O-][N+](=O)c1cccc2cc[nH]c21,2.63
[O-][N+](=O)c1cc2cc[nH]c2cc1,2.53
N#Cc1ccc(cc1)NC=O,1.08
NC(=O)c1ccccc1C#N,0.0
NC(=O)c1ccc(cc1)C#N,0.48
O=C1CC2=CC=CC=C2N=N1,0.68
O=C1NN=Cc2ccccc21,0.75
O=C1N=CNC2=C1C=CC=C2,0.77
OC1=C2C=CC=CC2=NC=N1,0.94
Oc1c[n]c2ccccc2[n]1,0.8
O=C1NC2=CC=CC=C2N=C1,0.8
OC1=CN=NC2=CC=CC=C12,0.82
c1ccc2C(=O)C=NNc2c1,0.82
O=C1C=C2C=CC=CC2=NN1,0.68
O=NCC1=NC=CN1COCCC#C,0.67
NC(=O)C1=CN=C2CCCCN2C1=O,-0.38
Cc1c[n]cc(Cl)[n]1,1.04
O=NCC1=NN=C(O1)C1=CC=CC=C1,2.03
Nc1cc[n]c2c1cccc2[N+]([O-])=O,1.31
NC(=O)c1c[n]c2ccccc2[n]1,0.98
c1[n]c([n]c[n]1)-c1ccccc1,1.93
[N:1]#[C:2]\[CH:3]=[CH:4]/[C:5]1=[CH:10][CH:9]=[CH:8][CH:7]=[CH:6]1,1.96
N#C/C=C/c1ccccc1,1.96
N#CC=CC1=CC=CC=C1,1.96
C1=CC=C2C=NC=CC2=C1,2.08
CC(=O)Nc1c(F)ccc(C(F)(F)F)c1,2.24
OC(=O)COc1cc(S(=O)(=O)C(F)(F)F)ccc1,2.19
OC(=O)COc1cc(OC(F)(F)F)ccc1,2.48
OC(=O)COc1cc(SC(F)(F)F)ccc1,2.86
OC(=O)COc1cc(ccc1)C(F)(F)F,2.36
C1=CC=C(C(=C1)CC(=O)O)C(F)(F)F,2.59
OC(=O)Cc1ccc(cc1)C(F)(F)F,2.45
OC(=O)Cc1cc(ccc1)C(F)(F)F,2.62
CC(=O)Oc1c(C(F)(F)F)cccc1,2.59
Nc1c2ccc[n]c2ccc1[N+]([O-])=O,1.61
ON=Cc1nnc(o1)c2ccccc2,2.03
C1=CC=C(C=C1)N=NC(C#N)C#N,2.67
O\N=C\C1=NN=C(O1)C1=CC=CC=C1,2.03
S1N=C2SC(S(=O)(=O)N)=NN2C1=Nc3ccccc3,2.57
CC1=C2N3C=N[NH+]=C3SC2=CC=C1,1.7
Cc1cccc2[s]c3[n][n]c[n]3c21,1.7
CN1C(=N)S\C(=C/C2=CC=C(O2)[N+]([O-])=O)C1=O,1.44
o1c(N(=O)(=O))ccc1C=C2SC(=N)N(C)C2(=O),1.44
o1c(N(=O)(=O))ccc1C=C2C(=O)N=C(NC)S2,1.16
CN=C1NC(=O)/C(=C/C2=CC=C(O2)[N+](=O)[O-])/S1,1.16
CNC1=NC(=O)\C(S1)=C/C1=CC=C(O1)[N+]([O-])=O,1.16
o1c(N(=O)(=O))ccc1C2=CC(=O)N=C(NC)S2,0.86
o1c(N(=O)(=O))ccc1C=CC2=NC=CN2,1.32
[O-][N+](=O)C1=CC=C(O1)\C=C\C1=NC=CN1,1.32
CC1=NON=C1c2ccccc2N(=O)(=O),2.21
[O-][N+](=O)c1ccc(cc1)-[n]1ccc[n]1,2.25
O/N=C/c1[n]oc([n]1)-c1ccccc1,2.4
ON=CC1=NOC(=N1)C1=CC=CC=C1,2.4
C1=CC=C(C=C1)C2=NOC(=N2)/C=N\O,2.72
O/N=C/c1[n]c([n]o1)-c1ccccc1,2.72
ON=CC1=NC(=NO1)C1=CC=CC=C1,2.72
C1=CC=C(C=C1)C2=NN=C(O2)/C=N\O,2.03
CC(=O)Oc1cc(C(F)(F)F)ccc1,2.63
FC(F)(F)CN(C)Oc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O,1.37
CC1=NC2=CC(=CC=C2S(=O)(=O)N1)C(F)(F)F,1.59
C(F)(F)(F)c1ccc2N=C(C)NS(=O)(=O)c2c1,1.51
c1cc2NC(SCC(=O)O)=NS(=O)(=O)c2cc1Br,0.92
n1c(N)nc(N)nc1c2cc(F)ccc2Br,1.45
n1c(N)nc(N)nc1c2cc(Br)ccc2F,1.94
n1c(N)nc(N)nc1c2ccc(Cl)cc2Br,2.09
n1c(N)nc(N)nc1c2cc(Cl)ccc2Br,1.85
Nc1[n]c([n]c(N)[n]1)-c1cc(Br)ccc1Cl,2.04
Nc1[n]c([n]c(N)[n]1)-c1cc(Br)ccc1Br,2.09
S=C1SSC=C1c1ccccc1,3.2
S=C1C=C(SS1)c1ccccc1,3.67
c2ccccc2C1=CSSC1=O,2.64
O=C1C=C(SS1)c1ccccc1,3.01
OC1(O)C(=O)c2ccccc2C1=O,0.67
OC(=O)c1cc2ccccc2o1,2.41
[OH:6][C:5]1=[CH:7][C:8](=[O:9])[O:10][C:11]2=[C:4]1[CH:3]=[CH:2][CH:1]=[CH:12]2,2.37
Oc1ccc2C=CC(=O)Oc2c1,1.58
Oc1cc2OC=CC(=O)c2cc1,1.44
O=C1CC(=O)c2ccccc12,0.61
O=C1C=COc2ccccc21,1.38
O[N+](=O)C1=CC=C(NN=C(C#N)C#N)C=C1,2.37
Clc1ccc(C[n]2c[n]c[n]2)cc1Cl,2.54
Nc1[n]c([n]c(N)[n]1)-c1ccc(Cl)cc1Cl,2.07
Nc1[n]c([n]c(N)[n]1)-c1cc(Cl)ccc1Cl,1.97
c1cc2NC(SCC(=O)O)=NS(=O)(=O)c2cc1Cl,0.72
OC(=O)COc1cc(C(=O)O)c(Cl)cc1,1.07
c1(Cl)ccccc1OC=CC(=O)O,2.69
OC(=O)\C=C\OC1=CC=CC=C1Cl,2.69
OC(=O)C1Cc2cc(Cl)ccc2O1,2.11
ClC1=CC=C(OCC#C)C=C1,4.73
s1c(C(#N))c(Cl)c(C(#N))c1S(=O)CCC,2.95
c1(Cl)cc2NC(SCC(=O)O)=NS(=O)(=O)c2cc1,0.82
Cc1c[n][n]c2cc(Cl)ccc21,1.98
n1c(N)nc(N)nc1c2c(Cl)cccc2Cl,1.38
Cc1c[n][n]c2ccc(Cl)cc21,1.96
n1c(N)nc(N)nc1c2cc(F)ccc2Cl,1.38
n1c(N)nc(N)nc1c2cc(Cl)ccc2F,1.81
CC(=O)Nc1c(Cl)ccc(C(F)(F)F)c1,2.24
CC(=O)Nc1ccc(Cl)cc1C(F)(F)F,1.98
CC(=O)Nc1cc(c(Cl)cc1)C(F)(F)F,3.33
[CH3:1][C@@H:2]([O:3][C:4]1=[C:11]([Cl:12])[CH:10]=[C:8]([Cl:9])[C:6]([Cl:7])=[CH:5]1)[C:13]([OH:14])=[O:15],3.8
CC(Oc1cc(Cl)c(Cl)cc1Cl)C(O)=O,3.8
NS(=O)(=O)C1=NN2\C(SN=C2S1)=N\C1=CC=C(O)C=C1,1.89
S1N=C2SC(S(=O)(=O)N)=NN2C1=Nc3ccc(O)cc3,1.89
CN1C=NC(=C1SC1=C2N=CNC2=NC=N1)[N+]([O-])=O,0.1
C1C=Cc2ccccc21,2.92
c1cc(Cl)ccc1Cn2ncnc2,1.84
ClC(Cl)C1(C(Cl)Cl)C2CC(Cl)(Cl)C1CC2(Cl)Cl,5.79
[Cl:6][C:5]([Cl:7])([Cl:8])[S:4][N:3]1[C:2](=[O:1])[C@H:16]2[CH2:15][CH:14]=[CH:13][CH2:12][C@@H:11]2[C:9]1=[O:10],2.35
ClC(Cl)(Cl)SN1C(=O)[C@H]2CC=CC[C@H]2C1=O,2.8
N1CCNC1=Nc2c(Cl)cc(Cl)c(Cl)c2,2.11
ClC1=CC(Cl)=C(NC2=NCCN2)C=C1Cl,2.11
N1CCNC1=Nc2c(Cl)cc(Cl)cc2Cl,2.18
ClC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1,2.18
ClC1=C(Cl)C(N=C2NCCN2)=C(Cl)C=C1,2.46
Clc1ccc(Cl)c(NC2NCCN=2)c1Cl,2.46
COC1=C(O)C(OC)=C(Cl)C(C=O)=C1Cl,2.52
C[C@H](OC1=C(Cl)C=C(Cl)C=C1)C(O)=O,3.43
Clc1cc(N(=O)(=O))cc(Cl)c1N=C2NCCN2,2.1
C1CN=C(N1)NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl,2.1
NC(=O)c1ccccc1NC(=O)C(Cl)Cl,1.68
CNC(=O)ON=Cc1cc(Cl)c(Cl)cc1,2.89
CNC(=O)O\N=C\C1=CC(Cl)=C(Cl)C=C1,2.89
Cc1cc(Br)cc(C)c1C#[N+][O-],3.63
n1c(N)nc(N)nc1c2ccccc2Br,1.26
Nc1[n]c([n]c(N)[n]1)-c1cc(Cl)ccc1,2.33
Nc1[n]c([n]c(N)[n]1)-c1ccc(Cl)cc1,2.33
Nc1[n]c([n]c(N)[n]1)-c1ccccc1Cl,1.19
c1cc(Cl)cc(N(=O)=O)c1S(=O)(=O)CC(=O)OC,1.3
CNC(=O)Oc1cc(ccc1)C(F)(F)F,2.37
CC(=O)Nc1ccccc1C(F)(F)F,1.17
CC(=O)Nc1ccc(cc1)C(F)(F)F,2.52
CC(=O)Nc1cc(ccc1)C(F)(F)F,2.56
ONC(=O)NN=Cc1cccc(c1)C(F)(F)F,1.64
ONC(=O)N\N=C\C1=CC=CC(=C1)C(F)(F)F,1.64
c1cc(Cl)ccc1SC2NC(=O)C2,2.31
Clc1cc(N(=O)=O)ccc1S(=O)(=O)CC(=O)OC,1.45
[CH3:17][O:16][C:14](=[O:15])[CH2:13][S@@:11](=[O:12])[C:10]1=[CH:1][CH:2]=[C:3]([CH:7]=[C:8]1[Cl:9])[N:4](=[O:5])=[O:6],1.35
NC(=N)NC(=O)NC1=CC(Cl)=C(C=C1)C#N,1.9
Clc1cc(N(=O)=O)ccc1S(=O)CC(=O)OC,1.35
[CH3:17][O:16][C:14](=[O:15])[CH2:13][S@:11](=[O:12])[C:10]1=[CH:1][CH:2]=[C:3]([Cl:4])[CH:5]=[C:6]1[N:7](=[O:8])=[O:9],1.29
N(=O)(=O)c1cc(Cl)ccc1S(=O)CC(=O)OC,1.29
Clc1cc(N(=O)=O)ccc1SCC(=O)OC,2.26
c1cc(Cl)cc(N(=O)=O)c1SCC(=O)OC,2.24
s1c(C(=O)C)c(Cl)c(C(#N))c1S(=O)CC,2.64
ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1,1.72
NC(N)=NC(=O)Nc1cc(Cl)c(cc1)C#N,1.9
Nc1[n]c([n]c(N)[n]1)-c1cc(Br)ccc1,2.44
c1ccccc1-c1[n]cc[s]1,2.77
CC(=O)c1cc(ccc1)C#N,1.16
c1cc(N(=O)=O)ccc1C=CC(=O)O,2.12
NC(=O)c1cc2ccccc2o1,1.54
N#Cc1cccc(CC(O)=O)c1,1.18
OC(=O)c1ccc(CC#N)cc1,1.18
CC(=O)Oc1ccccc1C#N,1.33
CC1=CC=CC2=C1C(=O)NC2=O,1.31
O=C(N(C(=O)c1cccc2)C)c12,1.31
CN1c2ccccc2C(=O)C1=O,0.58
OC1=NC2=C(C=CC=C2)C=C1,1.26
O=C1C=Cc2ccccc2N1,1.26
OC1=C2C=CC=CC2=NC=C1,0.58
c1cc2NC=CC(=O)c2cc1,0.58
c1cc2ncccc2c(O)c1,1.85
Oc1cc2ccccc2[n]c1,2.08
Oc1cc2[n]cccc2cc1,1.98
O=Cc1c[nH]c2ccccc21,1.68
c1ccc2cccn(=O)c2c1,0.36
O=N1=CC=C2C=CC=CC2=C1,0.25
c1ccccc1C(=O)CC#N,0.97
CC(=O)c1ccc(cc1)C#N,1.22
Oc1ccc(O)c2ncccc12,1.42
C1=CC2=C(C(=C1)O)NC=CC2=O,0.62
c1ccc2c(O)ccnc2c1O,0.62
N#Cc1ccc(cc1)OCC(O)=O,0.93
[OH:3][C:2](=[O:1])\[CH:4]=[CH:5]\[C:6]1=[CH:14][CH:13]=[C:9]([CH:8]=[CH:7]1)[N:10](=[O:11])=[O:12],2.12
c1ccccc1C2C(=O)NC(=O)O2,1.09
O=C1CC(=O)ON1c1ccccc1,0.54
c1ccccc1N2C(=O)OCC2=O,0.93
OC(=O)C=CC(=O)c1cnccc1,0.26
OC(=O)\C=C\C(=O)C1=CN=CC=C1,0.26
N#Cc1cc(ccc1)OCC(O)=O,0.95
COC(=O)C(=C/C1=CC=CO1)\C#N,1.65
OC(=O)c1c[nH]c2ccccc12,1.99
COC(=O)C(=C\C1=CC=CO1)\C#N,1.65
O1C=CC=C1C=C(C#N)C(=O)OC,1.65
OC1=NOC(=C1)C1=CC=CC=C1,2.55
O=C1C=C(ON1)c1ccccc1,2.55
C1=CC=C2C(=C1)C(=O)C=CN2O,-0.47
[O-][n+]1ccc(O)c2ccccc12,-0.47
OC(=O)c1cc2ccccc2[nH]1,2.31
c1ccc(O)cc1NN=C(C#N)C#N,2.28
N#CC(C#N)=NNc1ccccc1,2.67
C(F)(F)(F)c1ccccc1NC(=O)OC,2.09
N#Cc1cc2[n]cc[n]c2cc1,1.01
Clc1ccccc1NN=C(C#N)C#N,3.12
N#CC(C#N)=NNc1cc(Cl)ccc1,3.38
N#CC(C#N)=NNc1ccc(Cl)cc1,3.39
c1ccc2c(N(=O)(=O))c(Cl)cn(=O)c2c1,1.33
c1c(Cl)cc2c(N(=O)(=O))ccn(=O)c2c1,1.41
OC1=C(Cl)C=C(Cl)C2=C1N=CC=C2,3.0
c1n(=O)c2cc(Cl)ccc2c(Cl)c1,1.85
Clc1cc2[n]ccc(Cl)c2cc1,3.57
N#CC(C#N)=NNc1ccccc1Br,3.11
OC(=O)C1=CC=C2C(=O)OC(=O)C2=C1,0.99
OC(=O)C1C(C(O)=O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl,3.88
ClC1=CC(Cl)=C(Cl)C=C1OCC#CI,5.3
N#CC(C#N)=NNc1cccc(Cl)c1Cl,3.85
Clc1cccc(Cl)c1NN=C(C#N)C#N,4.51
[OH:3][P:2]([OH:4])(=[O:1])[CH2:5][N:6]([CH2:7][CH2:8][N:9]([CH2:10][P:11]([OH:13])([OH:14])=[O:12])[CH2:15][P:16]([OH:18])([OH:19])=[O:17])[CH2:20][CH2:21][N:22]([CH2:23][P:24]([OH:26])([OH:27])=[O:25])[CH2:28][P:29]([OH:31])([OH:32])=[O:30],-4.43
CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O,-2.1
CCO[Si](CCCN)(OCC)OCC,1.7
CCOP(=O)(OCC)SCC[N+](C)(C)C,-2.25
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,5.07
c1ccc2c(N(=O)(=O))ccn(=O)c2c1F,1.0
c1c(N(=O)(=O))cc2c(N(=O)(=O))ccn(=O)c2c1,0.9
c1ccc2c(N(=O)(=O))ccn(=O)c2c1N(=O)(=O),0.76
c1(Cl)c(Cl)c2NC(SCC(=O)O)=NS(=O)(=O)c2cc1,1.1
N#CCC(=O)Nc1cc(Cl)c(Cl)cc1,2.72
CC(=O)Nc1cc(OC(F)(F)F)c(Cl)cc1Cl,3.71
CC(=O)Nc1c(Cl)cc(Cl)c(C(F)(F)F)c1,3.24
CC(=O)Nc1c(Cl)c(Cl)cc(C(F)(F)F)c1,3.27
CC(=O)Nc1c(Cl)c(C(F)(F)F)cc(Cl)c1,3.27
COC(=O)C(=C/C1=CC=C(Br)O1)\C#N,2.41
COC(=O)/C(=C/C1=CC=C(O1)Br)/C#N,2.41
COC(=O)C(=CC1=CC=C(Br)O1)C#N,2.41
CC1=C(Br)C=C2NC(=O)C(=O)NC2=C1N(=O)=O,0.61
Brc1cc2ccc[n]c2cc1,2.83
CC(=O)Nc1c(Br)c(C(F)(F)F)ccc1F,2.22
CC(=O)Nc1c(F)cc(Br)c(C(F)(F)F)c1,3.17
CC(=O)Nc1c(Br)c(C(F)(F)F)cc(Cl)c1,3.26
CC(=O)Nc1c(Cl)c(C(F)(F)F)cc(Br)c1,3.41
c1c(Br)c2NC(SCC(=O)O)=NS(=O)(=O)c2cc1Br,1.16
c1cc(N(=O)=O)ccc1NN=C(C#N)C#N,2.37
N#CC(C#N)=NNc1ccccc1[N+]([O-])=O,2.9
c1cc(N(=O)(=O))c2c(N(=O)(=O))ccn(=O)c2c1,0.95
CCOP(=O)(CN(CCO)CCO)OCC,-0.72
[CH3:1][CH:2]([CH3:3])[N:4]([CH2:8][CH2:9][S:10][P@@:11]([CH3:12])([OH:14])=[O:13])[CH:5]([CH3:6])[CH3:7],0.96
CCCCCC[N+](C)(C)C.[I-],-1.84
CC(C)(C)S(=O)(=O)CSP(=O)(OCC)OCC,2.76
[Br-].CC1OCCC(C[N+](C)(C)C)O1,-2.33
[I-].CC1CC(C[N+](C)(C)C)CO1,-2.15
[I-].CC1CCC(C[N+](C)(C)C)O1,-1.8
[Br-].CC1COCC1C[N+](C)(C)C,-1.8
[Br-].CC1CCOC1C[N+](C)(C)C,-1.8
CCCCCCC(C)=NNC(=N)N,2.08
CCCCCC/C(=N\N=C(N)N)/C,2.08
CCCCCC\C(C)=N\NC(N)=N,2.08
CCCCNC(=S)NCCCC,2.75
CCCOC(=O)NCCCN(C)C,1.12
ON(C(CC(N)C1)(C)C)C1(C)C,0.56
CCCCNC(=O)NCCCC,1.4
C[N+](C)(C)CC1CCCC1,-2.0
[I-].C[N+](C)(C)CC1CCCC1,-2.0
[Br-].C[N+](C)(C)CC1CCCC1,-2.0
CCOP(=O)(OCC)C(Cl)(Cl)P(=O)(OCC)OCC,1.31
CCSC(=O)N(CCC)CCC,3.21
CN(C)C(=O)OCC(CC)CC,2.87
CC(C)COC(=O)N(CC)CC,2.82
C[C@H]1[C@@H](C[C@H](O1)C[N+](C)(C)C)O.[I-],-2.95
CCCCCCCC(C)O,3.36
CCCCCCC(O)CC,3.36
CCCN(CCC)CCC,2.79
CC(C)(C)S(=O)(=O)CSP(=S)(OCC)OCC,2.48
O=P(OCC)(OCC)SCS(=O)C(C)(C)C,2.66
CCCOP(=O)(OCCC)OCCC,1.87
[CH3:1][CH2:2][O:3][P:4](=[S:5])([O:6][CH2:7][CH3:8])[S:9][CH2:10][S@:11](=[O:12])[C:13]([CH3:14])([CH3:15])[CH3:16],2.21
CC(C)(C)S(=O)CSP(=S)(OCC)OCC,2.21
CCCOP(OCCC)OCCC,2.26
CP(=O)(OCCCC)OCCCC,3.26
CC(CN(CC(C)O)CC(C)O)O,-0.02
CCCCCCCCCN,3.56
CCCCCC(O)CCC,3.36
CCO[Si](CCCCl)(OCC)OCC,3.13
CO[Si](CCCOCC1CO1)(OC)OC,0.5
CCOC(CC)(OCC)OCC,1.97
[CH3:12][CH2:11][CH2:10][O:9][CH2:8][C@@H:6]([CH3:7])[O:5][CH2:4][C@H:2]([CH3:1])[OH:3],0.99
CCCCC(CC)(CO)CO,2.01
CC(CCO)CC(C)(C)C,3.42
CC(C)CC(O)CC(C)C,3.13
CCCCC(O)CCCC,3.36
c1c(Cl)c2NC(SCC(=O)O)=NS(=O)(=O)c2cc1Cl,1.09
[Cl:1][C:2]1=[N:7][C:6]([NH:8][C:9]2=[CH:14][CH:13]=[CH:12][CH:11]=[CH:10]2)=[N:5][C:4]([Cl:15])=[N:3]1,2.32
C1=C(C=C(C=C1Cl)Cl)C2=NNC(=S)N(C2=O)N,2.67
NS(=O)(=O)C1=NN2\C(SN=C2S1)=N\C1=CC(F)=CC=C1,3.06
c1cc(N(=O)(=O))c2cccn(=O)c2c1,0.49
[O-][n+]1cccc2cc(ccc12)[N+]([O-])=O,0.39
O=N(=O)C1=CC2=N(=O)C=CC=C2C=C1,0.36
[O-][N+](=O)c1cc[n]c2ccccc12,2.06
c1ccc2cc(N(=O)(=O))cnc2c1,1.97
[O-][N+](=O)c1cccc2ccc[n]c21,1.4
[O-][N+](=O)c1cc2[n]cccc2cc1,1.82
Cc1ccc(C=C(C#N)C#N)o1,2.03
N#Cc1cccc2[nH]ccc21,2.46
N#Cc1cc2cc[nH]c2cc1,2.38
N#Cc1cc2[nH]ccc2cc1,2.38
N#Cc1c[nH]c2ccccc21,2.32
COC(=O)C(=C/C1=CC=C(I)O1)\C#N,2.85
COC(=O)/C(=C/C1=CC=C(O1)I)/C#N,2.85
COC(=O)C(=CC1=CC=C(I)O1)C#N,2.85
Oc1ccc(I)c2cccnc12,3.27
Ic1ccc2ccccc2[n]1,3.04
CC(=O)NC1=C(I)C(C(O)=O)=C(I)C=C1I,1.04
Oc1ccc(F)c2cccnc12,2.3
O=N(=O)C1=C2C(C=CC=N2=O)=CC=C1,0.04
c1ccc2cc(N(=O)(=O))cn(=O)c2c1,0.56
[O-][n+]1o[n]c(c1C=O)-c1ccccc1,2.92
CSC1=NC(=O)\C(S1)=C\C1=CC=C(O1)[N+]([O-])=O,1.41
Nc1[s]c2ccccc2c1C#N,2.17
CSc1ccc(C=C(C#N)C#N)o1,2.45
CS(=O)(=O)ON1C(=O)c2cc(N(=O)=O)ccc2C1=O,1.71
CN1C(=O)S\C(=C/C2=CC=C(O2)[N+]([O-])=O)C1=O,1.78
CN1C(=O)S\C(=C\C2=CC=C(O2)[N+]([O-])=O)C1=O,1.78
O1C(N(=O)=O)=CC=C1C=C2C(=O)N(C)C(=O)S2,1.78
CSC1=NC(=O)\C(S1)=C/C1=CC=C(O1)[N+]([O-])=O,1.41
[O-][n+]1o[n]c(C=O)c1-c1ccccc1,2.61
O=C1N=C(SC)SC1=Cc2oc(N(=O)(=O))cc2,1.41
CN1C(=S)S\C(=C/C2=CC=C(O2)[N+]([O-])=O)C1=O,1.06
CN1C(=S)S\C(=C\C2=CC=C(O2)[N+]([O-])=O)C1=O,1.06
O=C1N(C)C(=S)SC1=Cc2oc(N(=O)(=O))cc2,1.06
[O-][N+](=O)C1=CC=C(O1)\C=C\C1=NC=CS1,1.97
s1ccnc1C=Cc2oc(N(=O)(=O))cc2,1.97
OC1=C2N=CC=CC2=C(C=C1)[N+]([O-])=O,1.99
O=C1C(=O)NC(=O)N1c1ccccc1,0.6
S1N=C2SC(S(=O)(=O)N)=NN2C1=Nc3cc(F)ccc3,3.06
S1N=C2SC(S(=O)(=O)N)=NN2C1=Nc3ccc(F)cc3,2.81
O=C1N(N)C(S)=NN=C1c2cc(Cl)cc(Cl)c2,2.67
NS(=O)(=O)C1=NN2\C(SN=C2S1)=N\C1=CC=C(F)C=C1,2.81
CC1=CC2=C(NC(=O)C(=O)N2)C(=C1Cl)N(=O)=O,0.44
Clc1ccc2ccccc2[n]1,2.71
Clc1cc2ccc[n]c2cc1,2.73
CC(=O)Nc1c(F)cc(Cl)c(C(F)(F)F)c1,3.02
CC(=O)Nc1c(Cl)c(C(F)(F)F)cc(F)c1,2.86
CC(=O)Nc1c(F)c(C(F)(F)F)cc(Cl)c1,3.15
[Cl:4][C:3]1=[C:2]([Cl:1])[C@:16]2([Cl:17])[C@@H:15]3[CH2:14][O:13][S:10](=[O:11])(=[O:12])[O:9][CH2:8][C@H:7]3[C@@:5]1([Cl:6])[C:18]2([Cl:19])[Cl:20],3.66
O=S1(=O)OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl,3.66
ClC1=C(Cl)[C@]2(Cl)[C@H]3CO[S@@](=O)OC[C@@H]3[C@@]1(Cl)C2(Cl)Cl,3.83
[Cl:15][C:14]1=[C:12]([Cl:13])[C@:7]2([Cl:8])[C@H:6]3[CH2:5][O:4][S@:2](=[O:3])[O:1][CH2:19][C@@H:18]3[C@@:16]1([Cl:17])[C:9]2([Cl:10])[Cl:11],3.83
ClC1=C(Cl)[C@@]2(Cl)[C@@H]3COS(=O)OC[C@@H]3[C@@]1(Cl)C2(Cl)Cl,3.83
ClC1=C(Cl)[C@]2(Cl)[C@@H]3COS(=O)OC[C@@H]3[C@@]1(Cl)C2(Cl)Cl,3.83
[Cl:4][C:3]1=[C:2]([Cl:1])[C@:10]2([Cl:11])[C@@H:12]3[CH2:19][O:18][S@@:16](=[O:17])[O:15][CH2:14][C@@H:13]3[C@@:5]1([Cl:6])[C:7]2([Cl:8])[Cl:9],3.83
O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl,3.83
c1(Cl)cc(Cl)ccc1OC=CC(=O)O,3.46
OC(=O)\C=C\OC1=CC=C(Cl)C=C1Cl,3.46
CC1=C(Cl)C=C2NC(=O)C(=O)NC2=C1N(=O)=O,0.49
NS(=O)(=O)C1=NN2\C(SN=C2S1)=N\C1=CC=C(Cl)C=C1,3.63
S1N=C2SC(S(=O)(=O)N)=NN2C1=Nc3ccc(Cl)cc3,3.63
NS(=O)(=O)C1=C(C=C2NC=NS(=O)(=O)C2=C1)C(F)(F)C(F)(F)F,1.05
CC1=C(F)C=C2NC(=O)C(=O)NC2=C1N(=O)=O,0.08
FC1=CC=C(C=C1)C1=NC=C(N1)N(=O)=O,1.52
FC1=CC=C(C=C1)c1nc(c[nH]1)N(=O)=O,1.52
Fc1cccc2ccc[n]c21,2.19
OC(c1ccccc1)(C(F)(F)F)C(F)(F)F,3.41
CC(=O)Nc1c(F)cc(F)c(C(F)(F)F)c1,2.34
NS(=O)(=O)c1cc2c(N=CNS2(=O)=O)cc1C(F)(F)C(F)(F)F,1.05
C1=CN=CC(=C1C(F)(F)F)C(=O)NCC#N,0.3
NS(=O)(=O)C1=NN2\C(SN=C2S1)=N\C1=CC(Cl)=CC=C1,3.5
OC(=O)COc1cc(C(#N))c(Cl)cc1,1.56
COC(=O)C(=C/C1=CC=C(Cl)O1)\C#N,2.4
COC(=O)/C(=C/C1=CC=C(O1)Cl)/C#N,2.4
COC(=O)C(=CC1=CC=C(Cl)O1)C#N,2.4
c1ccc2c(Cl)ccn(=O)c2c1,1.08
Oc1cccc2c(Cl)cc[n]c21,2.67
Oc1ccc(Cl)c2ccc[n]c21,2.88
S1N=C2SC(S(=O)(=O)N)=NN2C1=Nc3cc(Cl)ccc3,3.5
COC(=O)Nc1cc(ccc1)C(F)(F)F,2.74
CC(=O)Nc1ccc(cc1)OC(F)(F)F,2.62
COC(=O)NC(=S)Nc1ccccc1N,0.7
C\C(=C/C1=CC=CC=C1)N(=O)=O,2.52
c1cc(C(=O)C)ccc1NC=O,0.94
CC(=O)Nc1ccc(cc1)C=O,1.25
O=C1CCc2ccccc2N1,1.34
c1ccccc1C=CNC=O,1.95
O=CN\C=C\C1=CC=CC=C1,1.95
NC(=O)C=Cc1ccccc1,1.43
NC(=O)\C=C\C1=CC=CC=C1,1.41
N#CCCOc1ccccc1,1.61
Cc1cccc(C)c1C#[N+][O-],2.74
C#CCC(O)c1c[n]ccc1,1.21
COc1ccc(CC#N)cc1,1.7
COc1cc2cc[nH]c2cc1,2.06
COCc1ccc(cc1)C#N,1.23
[CH3:1][N:1]1[CH:1]=[N:1][C:1](=[C:1]1[S:1][CH:1]1[NH:1][CH:1]=[N:1][C:1]2=[C:1]1[NH:1][CH:1]=[N:1]2)[N:1](=[O:1])=[O:1],0.1
NC(=O)c1cccc2nc(N)nc(N)c12,-0.33
Nc2nc(O)nc(Nc1ccccc1)n2,1.9
Nc1[n]c([n]c(N)[n]1)-c1ccccc1,1.36
n1nc2c3CNCCc3ccc2s1,1.35
c1ccccc1CSC2=CN=NN2,2.65
CC(=Cc1ccccc1)[N+]([O-])=O,2.52
C\C(=C\C1=CC=CC=C1)[N+]([O-])=O,2.52
N(=O)(=O)C=Cc1ccc(C)cc1,2.66
O=C1CS(=O)(=O)C(N1)C1=CC=CC=C1,0.8
OC(=O)CNC(=O)c1ccccc1,0.31
NC(=O)COC(=O)c1ccccc1,0.69
c1cc(C(=O)O)ccc1CC(=O)N,0.3
CC(=O)Oc1ccc(cc1)C(N)=O,0.27
CC(=O)Nc1ccccc1C(O)=O,1.88
CC(=O)NC1=CC=C(C=C1)C(O)=O,1.31
CC(=O)Nc1cc(ccc1)C(O)=O,1.32
[CH3:11][O:10][C:9]1=[CH:12][CH:13]=[C:6](\[CH:5]=[CH:4]/[N:1](=[O:2])=[O:3])[CH:7]=[CH:8]1,2.2
COC1=CC=C(\C=C\N(=O)=O)C=C1,2.2
N(=O)(=O)C=Cc1ccc(OC)cc1,2.2
[CH3:10][O:9][C:8]1=[CH:7][C:6](\[CH:5]=[CH:4]/[N:1](=[O:2])=[O:3])=[CH:13][CH:12]=[CH:11]1,2.37
COc1cc(ccc1)/C=C/[N+]([O-])=O,2.37
COC1=CC=CC(C=CN(=O)=O)=C1,2.37
CNC(=O)Oc1ccc(cc1)C=O,0.99
CNC(=O)Oc1cc(C(=O))ccc1,0.92
CC1=C(\C=C\N(=O)=O)C=CC=C1,2.63
Cc1ccccc1C=CN(=O)(=O),2.63
CC1=CC=C(\C=C\N(=O)=O)C=C1,2.66
c1ccccc1CSC2=NN=CN2,1.45
O=C1NN=C(CSc2ccccc2)N1,1.46
O=C1NN=C(SCc2ccccc2)N1,1.47
C[C@@H](C(=O)O)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],2.09
Cc1ccc(CC#N)cc1,1.67
Cc1cc2ccccc2[nH]1,2.53
[CH3:1][C:1]1=[N:1][C:1]2=[C:1]([CH2:1]1)[CH:1]=[CH:1][CH:1]=[CH:1]2,2.53
Cc1c[nH]c2ccccc21,2.6
Cc1cccc2[nH]ccc21,2.54
Cc1cccc2cc[nH]c21,2.56
Cc1cc2cc[nH]c2cc1,2.68
C#CCN(CC#C)CC#C,1.27
C[n]1ccc2ccccc12,2.72
N[C@@H](CC1=CC(I)=C(O)C(I)=C1)C(O)=O,0.37
c1c(C(F)(F)F)cccc1CN(C)N=O,1.99
c1ccccc1CCC(F)(F)F,3.31
N1CCNC1=Nc2c(F)cccc2F,0.93
FC1=CC=CC(F)=C1NC1=NCCN1,0.93
c1cc(Cl)ccc1S(=O)(=O)CC(=O)OC,1.31
COC1=CC(C=O)=C(Cl)C(OC)=C1O,1.81
CC(Oc1ccc(Cl)cc1)C(O)=O,2.31
CC(=O)OCc1ccc(Cl)cc1,2.59
CC(=O)OC1=C(Cl)C=CC=C1C,2.71
N#CCCc1ccccc1,1.72
Nc1[n][n]c(Cc2ccccc2)o1,0.95
c1(N(=O)=O)cc(N(=O)=O)ccc1NC(C)C(=O)O,2.09
CC(=O)Nc1cc2[s]c([n]c2cc1)S(N)(=O)=O,0.86
c1cc2OCOc2cc1C(=O)NNC(=S)N,0.21
NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1,0.05
N1N=CC(NS(=O)(=O)c2ccccc2)=C1,0.87
OC(=O)CC[n]1[n]c2ccccc2[n]1,-0.03
COC(=O)Nc1[nH]c2ccccc2[n]1,1.52
NC(=O)c1ccccc1NCC#N,0.5
CN(Cc1ccc(cc1)C#N)N=O,0.95
Cc1cccc2c(N)c[n][n]c21,1.57
C(c1ccccc1)[n]1cc[n][n]1,1.27
n1n(Cc2ccccc2)ncc1,1.56
C(c1ccccc1)[n]1c[n]c[n]1,0.92
C(c1ccccc1)[n]1c[n][n]c1,0.74
s1c(C(=O)OCC)cc(C(#N))c1S(=O)C,2.27
N(=O)(=O)C=Cc1cc(OC)c(O)cc1,1.88
COC1=C(O)C=CC(\C=C\[N+]([O-])=O)=C1,1.88
NC=O,-1.51
N#CSO,0.32
C#N,-0.25
FC(F)F,0.64
FC(F)Cl,1.08
ClC(Cl)Cl,1.97
FC(Cl)Cl,1.55
CNN,-1.05
[CH3:1][P:2]([OH:4])([OH:5])=[O:3],-2.28
NNC(N)=O,-2.75
C(=O)(N)NN.Cl,-2.75
NC(N)=N,-0.6
CN,-0.57
NC(N)=N[N+]([O-])=O,-0.89
NC(=N)N[N+]([O-])=O,-0.89
NNC=O,-2.05
N\C=N\O,-1.64
OP(O)(=O)C(Cl)(Cl)P(O)(O)=O,-2.4
O=C=O,0.83
S=C=S,1.94
FS(F)(F)(F)(F)F,1.68
O=O,0.65
[N]=O,0.0
[O-][N+]#N,0.36
N#N,0.67
II,2.49
ON=O,-3.7
N=O,0.74
NN,-2.07
NS(O)(=O)=O,0.101
O,-1.38
C,1.09
ON=C,-0.77
CCOC(=O)c1ccc(cc1)[N+]([O-])=O,2.33
CI,1.51
N1C(=O)CC1Sc2ccccc2,1.58
CC(=O)OC(OC(C)=O)c1ccc(o1)[N+]([O-])=O,1.06
c1cccc(N(=O)=O)c1S(=O)(=O)CC(=O)OC,0.78
c1cc(N(=O)=O)ccc1S(=O)(=O)CC(=O)OC,0.78
[CH3:16][O:15][C:13](=[O:14])[CH2:12][S@@:10](=[O:11])[C:9]1=[CH:1][CH:2]=[CH:3][CH:4]=[C:5]1[N:6](=[O:7])=[O:8],0.74
N(=O)(=O)c1ccccc1S(=O)CC(=O)OC,0.74
[CH3:16][O:15][C:13](=[O:14])[CH2:12][S@@:10](=[O:11])[C:9]1=[CH:1][CH:2]=[C:3]([CH:7]=[CH:8]1)[N:4](=[O:5])=[O:6],0.8
c1cc(N(=O)=O)ccc1S(=O)CC(=O)OC,0.8
COC(=O)C(=C\C1=CC=C(C)O1)\N(=O)=O,2.44
c1cc(C)oc1C=C(N(=O)(=O))C(=O)OC,2.44
CC(=CC1=CC=C(O1)[N+](=O)[O-])C(=O)OC,2.44
CCOC(=O)\C=C\C1=CC=C(O1)N(=O)=O,2.1
CCOC(=O)C=Cc1ccc(o1)[N+]([O-])=O,2.1
c1cccc(N(=O)=O)c1SCC(=O)OC,1.88
OC(=O)CONC(=O)c1ccccc1,-0.27
OC(=O)CNC(=O)c1ccccc1O,0.95
CC(=O)OCc1ccc(cc1)[N+]([O-])=O,1.73
CC(=O)Nc1ccc(c(O)c1)C(O)=O,1.62
CCOC(=O)c1cc(ccc1)[N+]([O-])=O,2.35
CC(N=C=S)C1=CC=CC=C1,3.46
C[C@H](N=C=S)C1=CC=CC=C1,3.46
BrC(Br)(Br)Br,3.42
NC#N,-0.82
O=S(=O)(F)C,0.55
CF,0.51
CBr,1.19
OC=O,-0.54
[H]C([H])=O,0.35
C1=NNN=N1,-0.6
c1[nH][n][n][n]1,-0.6
ICI,2.3
FC(F)(F)Br,1.86
FCF,0.2
FCCl,0.51
ClCCl,1.25
ClCBr,1.41
FC(F)(F)F,1.18
FC(F)(F)Cl,1.65
[O-][N+](=O)C(Cl)(Cl)Cl,2.09
FC(F)(Cl)Cl,2.16
S=P(OC)(OC)Oc1c(C(#N))cccc1Cl,3.58
ClC1=CC=C(C=N1)N1CCN\C1=C/N(=O)=O,-0.23
c1cc(C(=O)C)ccc1NS(=O)(=O)C(F)(F)F,2.83
c1ccc2C(NC(=O)N)OC(=O)c2c1,0.49
NS(=O)(=O)c1cc2ccc[n]c2cc1,0.56
CC1=NON=C1S(=O)c2ccccc2,1.76
Cc1[n]o[n+]([O-])c1Sc1ccccc1,2.74
CC1=N(=O)ON=C1Sc2ccccc2,2.63
c1ccc2ncc(S(=O)(=O)C)nc2c1,0.79
c1ccccc1C2C(=O)NC(=O)N2,0.46
O=C1NC(=O)CN1c1ccccc1,0.83
O=C1NCC(=O)N1c1ccccc1,0.04
c1ccccc1C2=NON=C2CO,1.92
C1=CC=C2C(=C1)/C(=N/O)/C=CN2O,0.0
ONc1ccn(=O)c2ccccc12,0.0
NC1=NC(=O)C(O1)C1=CC=CC=C1,0.7
OC(=O)c1ccccc1NCC(#N),1.8
Cc1[n]o[n+]([O-])c1-c1ccccc1,2.16
Cc1c([n]o[n+]1[O-])-c1ccccc1,2.17
c1c(C)cc2n(=O)ccn(=O)c2c1,-0.35
Cc1cc2c(cc1)NC(=O)NC2=O,0.55
c1cc(C#N)ccc1NC(=O)OC,1.82
s1c(C(#N))c(OC)c(C(#N))c1S(=O)CC,2.35
[O-][n+]1o[n]c(c1CO)-c1ccccc1,1.77
Clc1ccc(cn1)N2CCNC2=CN(=O)=O,-0.23
c1ccccc1C2=N(=O)ON=C2CO,1.64
NC1=CC=C(C=C1)C1=NC(=CN1)N(=O)=O,0.86
c1ccc2ncc(NC(=O)N)nc2c1,1.3
N#Cc1ccc2nc(N)n(C)c2c1,1.29
c1c(C#N)cc2nc(N)n(C)c2c1,1.11
CSc1c[n]c2ccccc2[n]1,2.79
CSc1[n]c2ccccc2c[n]1,2.5
s1c(C(#N))cc(C(#N))c1S(=O)CCC,2.18
CC1=NON=C1Sc2ccccc2,2.92
[CH3:19][O:18][C:16](=[O:17])[CH2:15][S@@:13](=[O:14])[C:12]1=[CH:1][CH:2]=[C:3]([CH:7]=[C:8]1[N:9](=[O:10])=[O:11])[N:4](=[O:5])=[O:6],0.63
N(=O)(=O)c1cc(N(=O)=O)ccc1S(=O)CC(=O)OC,0.63
c1cc(N(=O)=O)cc(N(=O)=O)c1SCC(=O)OC,2.05
CS(=O)(=O)ON1C(=O)c2ccc(N)cc2C1=O,0.8
c1cc2NC(SCC(=O)O)=NS(=O)(=O)c2cc1,0.18
CC1=NON(=O)=C1S(=O)(=O)c2ccccc2,2.26
Cc1c([n]o[n+]1[O-])S(=O)(=O)c1ccccc1,2.03
CC1=NON=C1S(=O)(=O)c2ccccc2,2.36
CC1=NON(=O)=C1S(=O)c2ccccc2,1.75
CC1=N(=O)ON=C1S(=O)c2ccccc2,1.5
N(=O)(=O)c1cc(C(#N))c(S(=O)CC)cc1,2.15
COC(=O)Nc1cc(ccc1)C#N,1.77
CNC(=O)Oc1ccccc1C#N,0.86
CNC(=O)Oc1ccc(cc1)C#N,0.95
CNC(=O)Oc1cc(ccc1)C#N,0.97
CN1C(=O)C=Nc2ccccc12,0.79
CN1C=Nc2ccccc2C1=O,0.69
Nc1ccc2ccccc2[n]1,1.87
Nc1cc2ccccc2[n]c1,1.63
Nc1cc[n]c2ccccc21,1.63
Nc1cccc2[n]cccc21,1.16
Nc1cc2ccc[n]c2cc1,1.28
Cc1c[n]c2ccccc2[n]1,1.61
Cc1cccc2[n]cc[n]c21,2.04
c1cc[n]([n]1)-c1ccccc1,2.2
c1ccccc1-c1[nH]cc[n]1,1.88
OC(=O)CNC(=O)c1ccccc1I,0.97
OC(=O)CNC(=O)c1ccc(I)cc1,1.94
OC(=O)CNC(=O)c1cc(I)ccc1,1.88
n1c(N)nc(N)nc1c2ccccc2I,1.41
Nc1[n]c([n]c(N)[n]1)-c1ccc(F)cc1,1.61
Nc1[n]c([n]c(N)[n]1)-c1cc(F)ccc1,1.73
c1cc(F)ccc1Cn2ncnc2,1.1
c1ccc(C(=O)C)cc1NS(=O)(=O)C(F)(F)F,2.78
CN1N=Cc2ccccc2C1=O,0.61
COc1c[n][n]c2ccccc21,1.41
COc1c[n]c2ccccc2[n]1,2.31
CC1=CC(=O)N2C=CC=CC2=N1,0.57
O=CNC1=CC=C2NC=CC2=C1,1.07
NC(=O)c1cc2ccccc2[nH]1,1.61
NC(=O)c1cccc2[nH]ccc12,0.66
NC(=O)c1cc2cc[nH]c2cc1,0.87
Nc1cc[n+]([O-])c2ccccc21,0.05
C1=CC=C2C(=C1)C(=N)C=CN2O,0.05
Nc1ccc(O)c2[n]cccc21,-0.11
Cc1[n]o[n]c1-c1ccccc1,2.59
C1=CN2C(=O)C(C)=CN=C2C=C1,0.77
COc1[n]c[n]c2ccccc21,1.97
CC1=CC2=NC=CC(=O)N2C=C1,0.56
CC1=CC=CN2C(=O)C=CN=C21,0.79
c1cc(C)c2nccn(=O)c2c1,1.2
Cc1cccc2=NC=CC(=O)n12,0.74
CC1=CN2C(=O)C=CN=C2C=C1,0.61
CC(=O)Nc1ccccc1C#N,0.57
CC(=O)Nc1ccc(cc1)C#N,1.37
CC(=O)Nc1cc(ccc1)C#N,1.2
NC1=CC=C(C=C1)C1=NC=C(N1)N(=O)=O,0.86
NC1=NON=C1NC(=O)c2ccccc2,1.41
o1nc(c2ccccc2)nc1NC(=O)N,1.76
BrC1=CC=CC(Br)=C1N=C1NCCN1,1.96
ClC1=CC=CC(N=C2NCCN2)=C1Cl,1.94
Clc1cccc(NC2NCCN=2)c1Cl,1.94
ClC1=CC=CC(Cl)=C1NC1=NCCN1,1.59
N1CCNC1=Nc2c(Cl)cc(Cl)cc2,1.96
ClC1=CC(Cl)=C(NC2=NCCN2)C=C1,1.96
Clc1ccc(Cl)cc1N=C2NCCN2,2.04
C1CN=C(N1)NC2=C(C=CC(=C2)Cl)Cl,2.04
CC(=C)C1=CC=C(Cl)C=C1,4.62
Brc(ccc1S(=O)(=O)CC(=O)OC)cc1,1.52
Cc1c(Cl)c(Br)ccc1NC(C)=O,2.69
CC(=O)Nc1c(Cl)c(C)c(Br)cc1,2.73
c1(Cl)cccc(Br)c1N=C2NCCN2,1.73
C1CN=C(N1)NC2=C(C=CC=C2Br)Cl,1.73
ClC1=CC=C(Br)C=C1N=C1NCCN1,2.05
Clc1ccc(Br)cc1NC1NCCN=1,2.05
N[C@@H](CC1=CC(Br)=C(O)C(Br)=C1)C(O)=O,0.05
CC(C)OC1=C(SC(Br)=C1Br)C(=O)NC1=NN=NN1,1.85
CC(C)Oc1c([s]c(Br)c1Br)C(=O)Nc1[n][n][nH][n]1,1.85
c1(Br)c(Br)cccc1N=C2NCCN2,2.16
NC(=N)NC(=O)CC1=C(Cl)C=CC=C1Cl,1.7
Oc1cc(Cl)c(NC2NCCN=2)c(Cl)c1,1.52
OC1=CC(Cl)=C(N=C2NCCN2)C(Cl)=C1,1.52
C1CN=C(N1)NC2=C(C(=CC=C2)F)Cl,1.52
C1=CC2=NN(C)N=C2C=C1NC(=O)CCl,1.22
c1c(Cl)cc2N=C(COC)NS(=O)(=O)c2c1,1.12
COCC1=NS(=O)(=O)C2=C(N1)C=C(C=C2)Cl,1.12
c1c(Cl)cc2N=C(CC)NS(=O)(=O)c2c1,1.61
Clc1ccc2N=C(CC)NS(=O)(=O)c2c1,1.62
CNC(=O)ON=Cc1ccc(Cl)cc1,2.27
CNC(=O)O\N=C\C1=CC=C(Cl)C=C1,2.27
c1(Cl)c(F)cccc1N=C2NCCN2,1.52
c1(Cl)ccc(F)cc1N=C2NCCN2,1.52
O=C(Nc1ccc(Cl)cc1)N(CCCl)N=O,3.16
C1CN=C(N1)NC2=C(C=CC(=C2)F)Cl,1.52
Clc1cccc(F)c1N=C2NCCN2,1.45
C1CN=C(N1)NC2=C(C=CC=C2Cl)F,1.45
NC(CC1=CC(Cl)=C(O)C(Cl)=C1)C(O)=O,-0.28
CNC(=O)Oc1c(Cl)cc(Cl)c(C)c1,3.0
COc1ccccc1NC(=O)C(Cl)Cl,2.41
COCC(=O)Nc1cc(Cl)c(Cl)cc1,2.77
CCC(O)=NC1=CC=C(Cl)C(Cl)=C1,3.07
C1CN=C(N1)NC2=C(C(=CC=C2)Br)Br,2.16
Brc1cccc(Br)c1NC1NCCN=1,1.96
CC(=O)Nc2nn(=O)c1ccccc1n2=O,-0.6
Brc2ccc(Br)c(N=C1NCCN1)c2,2.71
CC(=O)c1ccc(cc1)C(O)=O,1.61
c1ccc2C(OC)OC(=O)c2c1,1.0
CC1=CC(C)=C2OC(=O)SC2=C1,3.25
CC1=CC(C)=C2SC(=O)OC2=C1,3.25
O=C1CCC2=CC=CC=C2O1,1.67
OC(=O)C=CC1=CC=CC=C1,2.13
CC1OC(=O)c2ccccc12,1.41
C=CC(=O)Oc1ccccc1,1.94
C=Cc1ccc(cc1)C(O)=O,2.18
[O:1]=[CH:2]\[CH:3]=[CH:4]\[C:5]1=[CH:10][CH:9]=[CH:8][CH:7]=[CH:6]1,1.9
O=CC=Cc1ccccc1,1.9
Cc2cc1ccccc1o2,3.22
C=CC(=O)c1ccccc1,1.88
n1c(N)nc(N)nc1c2ccccc2N(=O)(=O),0.49
Nc1[n]c([n]c(N)[n]1)-c1cc(ccc1)[N+]([O-])=O,1.57
Nc1[n]c([n]c(N)[n]1)-c1ccc(cc1)[N+]([O-])=O,1.6
O=C(Nc1ccccc1)Nc1c[n][n][s]1,1.77
NC(=O)c1cc(c(cc1[N+]([O-])=O)[N+]([O-])=O)N1CC1,-0.02
OC(=O)c1cc(C(=O)C)ccc1,1.56
CC(=O)c1ccccc1C(O)=O,0.81
c1cc2C(=O)OC(O)(C)c2cc1,0.81
[OH:13][C:11](=[O:12])\[CH:10]=[CH:9]/[C:8]1=[CH:1][C:2]([OH:3])=[C:4]([OH:5])[CH:6]=[CH:7]1,1.15
Cc1cc2ccccc2[s]1,3.71
Cc1cccc2[s]ccc21,3.57
c1ccc2C=CSc2c1C,3.85
OC(=O)COc1cc(C(=O)O)ccc1,1.11
c1ccc2OCC(C(=O)O)Oc2c1,1.4
OC(=O)c1cc(CC(O)=O)ccc1,1.14
OC(=O)c1ccc(CC(O)=O)cc1,1.24
OC(=O)C=Cc1cc(O)c(O)cc1,1.15
OC(=O)\C=C\C1=CC(O)=C(O)C=C1,1.15
OC(=O)\C=C/C1=CC=CC(O)=C1,1.79
OC(=O)COc1ccc(cc1)C=O,0.79
CC(=O)Oc1ccc(cc1)C(O)=O,1.48
CC(=O)Oc1cccc(c1)C(=O)O,1.49
COC(=O)c1ccccc1C(O)=O,1.13
COC(=O)c1cc(ccc1)C(O)=O,1.83
c1ccccc1OC=CC(=O)O,2.27
C1=CC=C(C=C1)O/C=C\C(=O)O,2.27
OC(=O)\C=C\OC1=CC=CC=C1,2.27
CCCCCCCCOC(N)=O,2.84
CCCCCCCCNC(=O)O[Pt](N)(N)(Cl)(Cl)OC(=O)CCC(O)=O,-0.83
CC1(C)CCCC(C)(C)N1O,1.85
Cc1cc(C)c(O)c(C)c1,2.73
CCc1ccc(CO)cc1,2.27
CCCOc1ccccc1,3.18
CCCc1ccccc1O,2.93
CCOCc1ccccc1,2.16
Cc1cc(ccc1[N+]([O-])=O)OP(=O)(OC)OC,1.69
[N-]=[N+]=N[C@H]1C[C@@H](O[C@@H]1CO)N1C=CC(N)=NC1=O,-0.7
NC1=NC(=O)N(C=C1)C1CC(N=[N]#N)C(CO)O1,-0.7
NC1=NC(=O)N(C=C1)C1CC(N=[N+]=N)C(CO)O1,-0.7
NC1=NN=C(N1)C1=CC(NCCO)=NC=C1,0.24
NC1=NC(=NN1)C1=CC=NC(NCCO)=C1,0.24
Nc1[n][nH]c([n]1)-c1cc(NCCO)[n]cc1,0.24
CCNC1=CC(=CC=N1)C1=NNC(N)=N1,1.13
CCNc1cc(cc[n]1)-c1[nH][n]c(N)[n]1,1.13
c1cc(SC)ccc1C=NN=C(N)NO,0.32
CSC1=CC=C(\C=N\N=C(/N)NO)C=C1,0.32
n1c(C(=O)OC)c(N(=O)=O)ncc1NCC(O)C(O),-0.1
CC1N\C(OC1(C)C)=N\C1=NC=C(S1)[N+]([O-])=O,1.88
CC1N\C(OC1(C)C)=N/C1=NC=C(S1)[N+]([O-])=O,1.88
N1C(C)C(C)(C)OC1=Nc2ncc(N(=O)(=O))s2,1.88
CCc1ccccc1OC,3.18
CC1=CC(O)=CC(C)=C1C,2.87
CCNC(=O)NS(=O)(=O)c1ccccc1,0.9
CC(C)c1ccc(O)cc1,2.9
OCC(O)COc1ccccc1,0.7
C1=COC=C1C(=O)CCC(O)C,0.84
CC1=CC(=O)C(O)=C(CCC)O1,1.4
COc1cc(CCO)ccc1O,0.47
COc1ccc(OCCO)cc1,1.13
COc1c(cccc1OC)OC,1.53
Cc1cccc(OCCO)c1,1.76
CC(CO)OC1=CC=CC=C1,1.52
[CH3:11][C@@H:9]([OH:10])[CH2:8][O:1][C:2]1=[CH:7][CH:6]=[CH:5][CH:4]=[CH:3]1,1.61
Cc1ccc(cc1OC)OC,2.76
CC(C)Oc1ccccc1O,2.09
Cc1c(O)cc(C)c(O)c1C,1.69
CCOC1=CC(C)=CC=C1O,2.5
CCCOc1ccc(O)cc1,2.33
CCCOc1cc(O)ccc1,2.59
COCCOc1ccccc1,1.73
OC(C)Cc(cccc1)c1,1.97
COc1c(C)cccc1C,3.02
CC(C)c1ccccc1O,2.88
CC1=NNC(C(=O)N2CCCC2)=C1N(=O)=O,0.25
Cc1[nH]nc(C(=O)N2CCCC2)c1N(=O)=O,0.25
c1cnc(CNC(=O)C)cc1C(=O)NN,-1.58
CCN1C(=O)N(C)C2=C(N(C)C=N2)C1=O,-0.15
CNC(=S)NCc1ccccc1,1.35
NS(=O)(=O)c1cc(c(cc1)S(=O)(=O)CCCO)[N+]([O-])=O,-0.05
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O,-1.98
OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)N1C=CC(=O)NC1=O,-1.71
O=C(N(C=CC1(=O))C(OC(C2O)CO)C2O)N1,-1.98
NS(=O)(=O)c1cc(c(cc1)SCCCO)[N+]([O-])=O,0.96
NC(=O)c1c[s]c([n]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,-1.73
NC(=O)C1=CSC(=N1)C1OC(CO)C(O)C1O,-1.73
c1cc(N(=O)=O)ccc1OCCCS(=O)(=O)N,0.97
OC[C@H]1O[C@H](C[C@@H]1O)N1C=CC(=O)NC1=O,-1.51
O=C(N(C=CC1(=O))C(OC(C2O)CO)C2)N1,-1.51
OC[C@@H]1CC[C@@H](O1)N1C=CC(=O)NC1=O,-1.0
OCC1CCC(O1)N1C=CC(=O)NC1=O,-1.0
C1(=O)NC(C(=O)OCC(C)C)=CC(=O)N1,1.01
CCCCOC(=O)C1=CC(=O)NC(=O)N1,1.06
NS(=O)(=O)c1cc2cc(CNCCO)[s]c2[s]1,-0.72
OC[C@@H]1CC[C@@H](O1)N1C=CC(=S)NC1=O,-0.21
OCC1CCC(O1)N1C=CC(=S)NC1=O,-0.21
Cc1ccc(cc1)S(=O)(=O)NC(=O)NC,0.95
CN(C)C(=S)Nc1ccccc1,1.04
CCNC(=S)Nc1ccccc1,1.42
[Cl-].CN1C=C[N+](CCCC#N)=C1\C=N\O,-3.0
CCN\N=N\C1=CC=C(C=C1)C(N)=O,1.19
CCCN1C2=C(N=CN2)C(=O)N(C)C1=O,1.02
CCCN1C2=C(NC=N2)C(=O)N(C)C1=O,1.02
CCCCN1C2=C(N=CN2)C(=O)NC1=O,0.84
CCCCN1c2[n]c[nH]c2C(=O)NC1=O,0.84
COC1=CC=C(C=C1)NC(=O)N=C(N)N,0.56
c1cc(OC)ccc1NC(=O)NC(=N)N,0.56
CON(C)N=NC1=CC=C(C=C1)C(N)=O,1.19
CON(C)/N=N/c1ccc(cc1)C(N)=O,1.19
CCNN=Nc1ccc(cc1)C(N)=O,1.19
CN(C)\N=N\C1=CC=CC(=C1)C(N)=O,1.3
c1cc(OC)ccc1C=NNC(N)=N,0.29
COC1=CC=C(C=C1)/C=N/N=C(N)N,0.29
COC1=CC=C(\C=N\NC(N)=N)C=C1,0.29
NC(=O)c1ccccc1N=NN(C)C,1.73
CN(C)\N=N\C1=CC=CC=C1C(N)=O,1.73
NC(=O)c1ccc(N=NN(C)C)cc1,1.2
CN(C)\N=N\C1=CC=C(C=C1)C(N)=O,1.2
CN(C)N=Nc1cccc(c1)C(=O)N,1.3
[OH:1][CH2:2][C@H:3]([OH:4])[CH2:5][O:6][C:7]1=[CH:12][CH:11]=[CH:10][CH:9]=[CH:8]1,0.7
OCC(O)(CO)C1=CC=CC=C1,0.7
CCCSCc1cc(=O)c(O)co1,1.32
[CH3:3][C@@H:2]([NH2:1])[CH2:4][C:5]1=[CH:10][CH:9]=[CH:8][CH:7]=[CH:6]1,1.76
c1ccccc1N=NN(C)CCO,1.71
CN(C)C(=O)Nc1cccc(N)c1,-0.1
CN(C)/N=N/c1ccccc1CO,1.73
CN(C)N=NC1=CC=CC=C1CO,1.73
COC1=CC=CC=C1\N=N\N(C)C,2.34
COc1ccccc1N=NN(C)C,2.34
COC1=CC=C(C=C1)\N=N\N(C)C,2.99
COc1ccc(N=NN(C)C)cc1,2.99
CN(C)\N=N\C1=CC(C)=CC=C1,2.85
c1ccc(C)cc1N=NN(C)C,2.85
C1CN(CCN1)c1cccc[n]1,0.74
CN(C)C(=O)OC1=C[N+](C)=CC=C1,1.554
[I-].C[N+](C)(C)C1=CC(=CC=C1)[N+]([O-])=O,-3.01
NCCCc1ccccc1,1.83
CC(C)(C)c1cccc[n]1,2.4
Cc1ccccc1N(C)C,2.85
Cc1cccc(c1)N(C)C,2.8
Cc1ccccc1CCN,1.6
CNCc1ccc(C)cc1,1.96
CN(CCO)\N=N\C1=CC=CC=C1,1.71
c1c(CCC)nccc1C(=O)NN,0.63
CC(C)NNC(=O)C1=CC=NC=C1,0.37
CCOC(=O)CCCn1ccnc1N(=O)=O,0.69
COCC(Cn1ccnc1N(=O)=O)OC(=O)C,-0.04
NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](CO)O1,-1.77
NC1=NC(=O)N(C2CC(O)C(CO)O2)C=C1,-1.77
OCC1OC(CC1O)N1C=CC(=N)NC1=O,-1.77
C1(N(=O)=O)=NC(C(=O)C)=C(C)N1CC(O)C,0.37
C\C=C\OCC(O)CN1C=CN=C1[N+]([O-])=O,0.28
C1(N(=O)=O)=NC=CN1CC(O)COC=CC,0.28
C=CCOCC(O)Cn1c(N(=O)(=O))ncc1,0.4
NC1=NC(=O)N(C=C1)[C@@H]1CC[C@H](CO)O1,-1.3
[Cl-].COC[N+]1=C(\C=N\O)N(\C=C\C)C=C1,-2.32
NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1,-1.3
NC1=NC(=O)N(C=C1)C1CCC(CO)O1,-1.3
CN(C)\N=N\C1=CC=C(C=C1)S(C)(=O)=O,1.59
CN(C)N=Nc1ccc(cc1)S(=O)(=O)C,1.59
n1c(N(C)C)cncc1C(=O)OCC,1.24
CCOC1=CC=C(NC(=O)NN)C=C1,0.53
CN(OC)C(=O)Nc1ccc(N)cc1,-0.16
C[N+]1=C(N(C=C1)COCC=C)/C=N/O.[Cl-],-2.5
Cc1ccc(CCN)cc1,1.83
C[C@H](N)Cc1ccccc1,1.76
O=S(=O)(OCC)c(ccc(c1)C)c1,1.81
CC(N)CC1=CC=CC=C1,1.76
CCNc1[n]c(Cl)[n]c(NC(C)(C)C#N)[n]1,2.22
[I-].C[N+](C)(C)C1=CC=CC(Cl)=C1,-2.3
CC1NC(=O)NC(=O)C=1N(CCF)CCCl,0.85
C1=C(C(=O)NC(=O)N1)CN(CCF)CCCl.Cl,0.85
N1C(=O)N(OCC(C)C)C(=O)C(Br)=C1C,1.23
CN1C(=O)N(OCCC)C(=O)C(Br)=C1C,0.72
N1C(=O)N(OC(C)CC)C(=O)C(Br)=C1C,1.11
N1C(=O)N(OCCCC)C(=O)C(Br)=C1C,1.24
[CH3:8][CH2:7][C@@H:5]([CH3:6])[N:4]1[C:2](=[O:3])[NH:1][C:13]([CH3:14])=[C:11]([Br:12])[C:9]1=[O:10],2.11
CC[C@H](C)N1C(=O)NC(C)=C(Br)C1=O,2.11
CC1NC(=O)N(C(C)CC)C(=O)C=1Br,2.11
C1(CCCCCC2)=C2SSC1=S,3.75
Cc1cc(O)c(OC)c(OC)c1O,1.05
O=C(OCCCOC(=O)C=C)C=C,0.87
O1C=C(O)C(=O)C=C1COCCC,0.3
C(CO)(O)c1cc(OC)c(O)cc1,-0.58
CC(C)SCc1cc(=O)c(O)co1,1.17
Cc1[n]cc(CNC(=O)N(CCCl)N=O)c(N)[n]1,0.39
COCCCNC(=S)C(F)(F)Cn1cnc(n1)N(=O)=O,1.1
CSCCCNC(=O)C(F)(F)Cn1cnc(n1)N(=O)=O,0.76
CN(C)Cc1ccccc1,1.98
CC(C)c1ccccc1N,2.12
Cc1cc(N)c(C)cc1C,2.27
CCNC1=CC=C(C)C=C1,2.32
CCCNc1ccccc1,2.45
CCCc1ccc(N)cc1,2.4
CCCCc1cc[n]cc1,3.13
CCNCc1ccccc1,1.82
CNCCc1ccccc1,1.91
[CH3:1][CH2:2][O:3][P:4](=[S:5])([O:6][CH2:7][CH3:8])[O:9][C:10]1=[N:16][C:14]([F:15])=[CH:13][CH:12]=[CH:11]1,3.51
COCCCNC(=O)C(F)(F)Cn1cnc(n1)N(=O)=O,0.01
CCOP(=S)(OCC)OC1=CN=C(F)C=C1,3.51
CN(CCCN1C=CN=C1CN=O)S(=O)(=O)C(F)(F)F,1.77
CN(CCCN1C=CN=C1\C=N\O)S(=O)(=O)C(F)(F)F,1.77
CN(CCCn1ccnc1C=NO)S(=O)(=O)C(F)(F)F,1.77
[Cl-].CC(C[N+]1=C(\C=N\O)N(C)C=C1)NS(=O)(=O)C(F)(F)F,-0.82
[Cl-].CN1C=C[N+](CCCNS(=O)(=O)C(F)(F)F)=C1\C=N\O,-1.26
[Cl-].CN(CCCN1C=C[NH+]=C1\C=N\O)S(=O)(=O)C(F)(F)F,1.77
[Cl-].CN(CC[N+]1=C(\C=N\O)N(C)C=C1)S(=O)(=O)C(F)(F)F,-1.5
CCNC(=O)c1ccc(S(=O)(=O)N)cc1,0.03
CN(C)C(=O)NS(=O)(=O)c1ccccc1,0.28
CC1(CC(CC(N1[O])(C)C)N)C,0.56
Cc1ccc(cc1)OC(=O)NC,1.66
Cc1ccc(COC(=O)N)cc1,1.76
CC(C)c1ccccc1[N+]([O-])=O,3.34
CC(C)c1ccc(cc1)[N+]([O-])=O,3.45
CC(=O)Nc1cc(ccc1)OC,1.3
c1cc(O)ccc1N(C)C(=O)C,0.61
CC(=O)c1ccc(cc1N)OC,1.76
CCCOC(=O)c1c[n]ccc1,1.94
CCCc1ccc(cc1)[N+]([O-])=O,3.45
CCOC(=O)c1ccccc1N,2.57
CCOC(=O)C1=CC=C(N)C=C1,1.86
CCOC(=O)Nc1ccccc1,2.3
CCOc1ccc(cc1)C(N)=O,1.3
CNC(=O)COc1ccccc1,1.02
CNC(=O)OCc1ccccc1,1.68
Oc1ccccc1C(=O)N(C)C,0.44
CN(C)c1ccc(cc1)C(O)=O,1.28
NCCCC[C@H](N)C(O)=O.N[C@@H](CC1=CC=CC=C1)C(O)=O,0.14
CN(C)C1=CC(=CC=C1)C(=O)O[Pt](N)(N)(O)(Cl)Cl,-0.87
O=NCCCC1=CC=CC=C1,1.56
c1cc(C)ccc1NC(=O)OC,2.29
Cc1cc(ccc1)NC(=O)OC,2.29
CNC(=O)NS(=O)(=O)Cc1ccccc1,0.54
CNC(=O)OC1=CC(C)=CC=C1,1.7
CC1=CC(N)=C(C)C(O)=C1C(O)=O,3.38
COC(=O)Nc1ccccc1OC,1.84
COC(=O)Nc1ccc(cc1)OC,1.73
COC(=O)Nc1cc(ccc1)OC,1.92
NC(=O)c1c(OC)cccc1OC,-0.22
CNC(=O)Oc1ccccc1OC,0.81
COc1ccc(cc1)OC(=O)NC,1.2
COc1cc(ccc1)OC(=O)NC,1.3
CNC(=O)Oc1ccccc1SC,1.51
CNC(=O)Oc1ccc(cc1)SC,1.92
OCC(=O)NCc1ccccc1,0.55
NC(=O)CCOc1ccccc1,0.8
c1ccccc1CCOC(=O)N,1.5
[NH3+][C@H](CC1=CC=CC=C1)C([O-])=O,-1.43
OC(=O)CC(c1ccccc1)N,-1.4
Cc1ccccc1OC(=O)NC,1.46
c1cccc(C)c1NC(=O)OC,1.69
C\N=C(/O)OC1=CC=CC(C)=C1,1.7
Cc1cc(ccc1)OC(O)=NC,1.7
O\N=C\CCC1=CC=CC=C1,1.56
c1ccccc1CCC=NO,1.56
CC(=O)NCc1ccccc1,0.95
Cc1ccccc1NC(C)=O,0.85
CN(C)N=NC1=CC2=C(NN=C2)C=C1,2.36
CN(C)\N=N\C1=CC=C2NN=CC2=C1,2.36
CN(C)\N=N\C1=CC2=CNN=C2C=C1,2.36
N=C1C=CN2[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3OC2=N1,-2.37
OCC1OC2C(OC3=NC(=N)C=CN23)C1O,-2.37
NC1C=CN(C2OC3COC2C3O)C(=O)N=1,-1.64
COC(=O)\C=C\CN1C=C(N=C1C)N(=O)=O,0.16
COC(=O)C=CCn1cc(nc1C)N(=O)=O,0.16
CON(C)C(=O)Nc1cc(ccc1)[N+]([O-])=O,1.64
CN(OC)C(=O)Nc1ccc(cc1)[N+]([O-])=O,1.74
s1c(N(=O)(=O))cnc1C=CC(=O)NC(C)C,1.76
CC(C)NC(=O)\C=C\C1=NC=C(S1)[N+]([O-])=O,1.76
N1C(=O)N(OCCC)C(=O)C(SC(#N))=C1C,-0.22
NC1C=CN([C@H]2C=C[C@@H](CO)O2)C(=O)N=1,-1.55
NC1=NC(=O)N(C=C1)C1OC(CO)C=C1,-1.55
c1cc(O)ccc1NC(=O)NNC(=O)C,-0.79
CN(C)C(=O)Nc1cc(N(=O)(=O))ccc1,1.46
CN(C)C(=O)Nc1ccc(N(=O)(=O))cc1,1.51
c1cc2OCOc2cc1CNNC(=S)N,0.14
C1CCN(C1)C1=NC=NC2=C1NC=N2,1.68
C1CCN(C1)C1=NC=NC2=C1N=CN2,1.68
Cc1ccc(C)c(c1)n2nnnc2N,1.45
CN(C)c1ccc(C=O)cc1,1.81
Cc1cccc(c1)NC(C)=O,1.68
Cc1ccc(cc1)NC(C)=O,1.7
NC(=O)c1c(C)cccc1C,0.9
CCC(=O)C1=CC=C(N)C=C1,1.61
CCC(=O)Nc1ccccc1,1.61
CCc1ccccc1C(N)=O,1.17
CCCC(=O)c1ccncc1,1.4
CCNC(=O)c1ccccc1,1.28
CN(C)C(=O)c1ccccc1,0.62
CCOc1ccc(cc1)n2nnnc2N,1.32
OC[C@H]1O[C@H](C[C@@H]1N=[N+]=[N-])N1C=CC(=O)NC1=O,-0.32
O1C(CO)C(N=N#N)CC1N2C(=O)NC(=O)C=C2,-0.32
OCC1OC(CC1N=[N+]=N)N1C=CC(=O)NC1=O,-0.32
O=N(=O)\N=C1/NCCN1CC1=CC=CN=C1,-0.19
O=N(=O)N=C1NCCN1Cc2cccnc2,-0.19
CN1C(=C2C(=NC1=O)N(C=N2)CC=C)N,-0.57
CN1C(=O)NC2=C(N=CN2CC=C)C1=N,-0.57
n1cnc2n(CC)cnc2c1NC(=O)C,-0.41
c1cc(N(=O)(=O))ccc1OC(C)C,2.8
[NH3+][C@H](CC1=CC=C(O)C=C1)C([O-])=O,-1.8
[NH2:5][C@H:4]([CH2:6][C:7]1=[CH:13][CH:12]=[C:10]([OH:11])[CH:9]=[CH:8]1)[C:2]([OH:3])=[O:1],-2.04
NS(=O)(=O)c1cc(F)c(cc1)SCCCO,0.99
NCCNC(=O)c1ccccc1,0.06
Cc1cccc(CN(C)N=O)c1,1.96
Cc1ccc(CN(C)N=O)cc1,2.14
CC(=O)N(C)Nc1ccccc1,1.31
C1CN2C(=O)C(C)=CN=C2CC1,0.12
c1cc(C)ccc1C(=O)N(C)N,1.36
C1C(C)N2C(=O)C=CN=C2CC1,0.3
n1cc(C(=O)NC(C)C)ccc1,0.59
CCCNC(=O)c1c[n]ccc1,0.66
CCNC(=O)Nc1ccccc1,1.64
CN(C)C(O)=NC1=CC=CC=C1,0.98
CN(C)C(=O)Nc1ccccc1,0.98
CN(C)c1ccc(cc1)C(N)=O,1.14
CN(C)c1cc(ccc1)C(N)=O,0.95
CN(C(=O)NC)c1ccccc1,1.02
C1CC[C@H](N1)c1c[n]ccc1,0.17
C1CNC(C1)C1=CC=CN=C1,0.17
NC1=NC(=O)N(C=C1I)C2CCC(CO)O2,-0.31
c1cc(F)ccc1CP(=O)(O)OCC,1.25
NC(=O)CCCc1cc[n]cc1,-0.09
c1ncccc1CCCC(=O)N,-0.08
c1c(OC)cccc1NC(=O)NC,1.26
NC(=O)C1C2CC(C=C2)C1C(N)=O,0.66
C1(=O)NC(=O)C2(CCCCC2)C(=O)N1,0.91
O=C1NCC2(CCCCC2=O)C(=O)N1,0.91
NC(COCc1cccnc1)C(=O)O,-2.44
CCNC(=O)Cn1cccc(O)c1=O,-0.74
CN(OC)C(=O)Nc1cccc(O)c1,0.83
O=C1NC(=S)NC(=O)C21CCCCC2,1.78
NC(=O)c1ccccc1NCCO,-0.05
c1ncccc1CCCOC(=O)N,0.46
Nc1ccc(C[C@H](N)C(O)=O)cc1,-2.2
c1cc(OC)ccc1C(=O)N(C)N,1.0
NC(CC1=CC=C(N)C=C1)C(O)=O,-2.2
C=CCOc1noc2CCNCc12,0.56
CCOC(=O)NNc1ccccc1,1.22
COc1ccccc1NCC(N)=O,0.78
CN(C)C(=O)Nc1cc(O)ccc1,0.51
CN(OC)C(=O)Nc1ccccc1,1.29
c1c(OC)cccc1CN(C)N=O,1.6
CN(N=O)Cc1ccc(OC)cc1,1.62
NS(=O)(=O)c1cc(F)c(cc1)S(=O)(=O)CCCO,-0.41
C1[C@H](O[C@H]([C@H]1F)N2C=CC(=NC2=O)N)CO,-1.18
OC(=O)c1ccccc1NCCO,1.35
O1C(CO)CC(F)C1N2C(=O)N=C(N)C=C2,-1.18
Cc1ccccc1CC,3.53
Cc1ccc(CC)cc1,3.63
[CH3:8]\[CH:7]=[C:1]1/[CH2:9][C@@H:5]2[CH2:6][C@H:2]1[CH:3]=[CH:4]2,3.82
C\C=C1/CC2CC1C=C2,3.82
CC=C1CC2CC1C=C2,3.82
C1C=CC2CC=CCC12,3.83
CC(=O)Nc1ccccc1SC,1.53
c1c(SC)cccc1NC(=O)C,2.14
CC(=O)Nc1ccc(cc1)SC,2.03
s1c(C(=O)C)c(C)c(N(=O)(=O))c1S(=O)CC,2.81
CCOC(=O)c1ccc(cc1)S(N)(=O)=O,1.17
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CC(=O)N(c1ccccc1)S(C)(=O)=O,0.29
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NC1=NC(=O)N(C=C1)[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,-2.51
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CCC(CC)(C(=O)NC(N)=O)C(=O)OC,0.95
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CCCC(=O)NC(=O)NC(=O)CCC,1.4
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C1CCN2CCCCCC2=N1,1.38
CC(C)Nc1[n]c(Cl)[n]c(NC(C)C)[n]1,2.93
CC\N=C1\N\C(NC(Cl)=N1)=N\C(C)CC,2.61
CC(CC)N=C1NC(Cl)=NC(N1)=NCC,2.61
CCNC1=NC(NC(C)CC)=NC(Cl)=N1,2.61
CCNc1[n]c([n]c(Cl)[n]1)N(CC)CC,3.34
[Cl-].Cl\C=C\C[N+]12CN3CN(CN(C3)C1)C2,-0.1
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C(CCl)N(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O)N=O,-0.66
[OH:6][CH2:5][C@H:4]1[O:3][C@H:2]([OH:1])[C@H:11]([NH:12][C:13](=[O:14])[N:15]([CH2:18][CH2:19][Cl:20])[N:16]=[O:17])[C@@H:9]([OH:10])[C@H:7]1[OH:8],-0.66
N(N=O)(CCCl)C(=O)NC1C(O)CCCC1O,0.16
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C1CC[C@H]([C@@H](C1)NC(=O)N(CCCl)N=O)O,1.34
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[OH:14][C@H:13]1[CH2:12][CH2:11][C@H:10]([CH2:16][CH2:15]1)[NH:9][C:7](=[O:8])[N:1]([CH2:4][CH2:5][Cl:6])[N:2]=[O:3],1.0
[Cl-].CN1C=C[N+](COCC(C)(C)N(=O)=O)=C1,-2.99
[Cl-].CN(CC[N+]1=C(\C=N\O)N(C)C=C1)S(C)(=O)=O,-3.31
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,-2.51
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CN(N=NC1=C(NC=N1)C(N)=O)C(C)(C)C,0.94
CN(\N=N\C1=C(N=CN1)C(N)=O)C(C)(C)C,0.94
CN(\N=N\C1=C(NC=N1)C(N)=O)C(C)(C)C,0.94
CCC(C)N(C)N=Nc1nc[nH]c1C(N)=O,1.08
CCC(C)N(C)\N=N\C1=C(NC=N1)C(N)=O,1.08
CCC(C)N(C)N\N=C1\N=CN=C1C(N)=O,1.08
CNC(=S)NCCSCC1=C(C)NC=N1,0.5
CNC(=S)NCCSCc1c[n]c[n]1C,0.32
CNC(=S)NCCCCC1=CNC=N1,0.39
CNC(=S)NCCCCc1c[n]c[nH]1,0.39
CCN(CC)CCSC(N=O)C1=NSN=C1,0.74
CCN(CC)CCS\C(=N/O)C1=NSN=C1,0.74
s1nc(C(=NO)SCCN(CC)CC)cn1,0.74
CNC(=O)N(C)c1[n][n]c([s]1)C(C)(C)C,1.79
CNC(=O)NCCSCC1=C(C)NC=N1,-0.06
CNC(=O)NCCSCC1=C(C)N=CN1,-0.06
O=C1N(N)C(SC)=NN=C1CCC(C)C,1.85
CCSc1nnc(c(=O)n1N)C(C)(C)C,2.08
O=C1N(N)C(SC(C)C)=NN=C1C(C)C,2.06
ClCCN(N=O)C(=O)NC1CCCCC1,2.83
CCCCCCCC#C,4.51
C=CCOP(=O)(OCC=C)OCC=C,1.76
C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O,0.34
NCCC1=CN2CCCCC2=N1,0.59
C[N+](C)(C)CC1=CC=CC=N1,-3.4
C[N+](C)(C)CC1=CN=CC=C1,-3.5
C[N+](C)(C)CC1=CC=NC=C1,-3.95
[Br-].C[N+](C)(C)Cc1cccc[n]1,-3.4
[Br-].C[N+](C)(C)Cc1c[n]ccc1,-3.5
[Br-].C[N+](C)(C)Cc1cc[n]cc1,-3.95
C=CCN(CC=C)CC=C,2.59
n1c(SC(F)F)nc(NC(C)(C)C)nc1NC,3.91
n1c(SC(F)F)nc(NC(C)C)nc1NCC,3.7
n1c(SC(F)F)nc(NCCC)nc1NCC,3.8
n1c(SC(F)F)nc(NCCCC)nc1NC,3.7
[I-].C[N+](C)(C)CC1=CC=C(CCl)O1,-2.0
ClCC[C@H](Cl)OP(=O)(O[C@H](Cl)CCCl)O[C@H](Cl)CCCl,3.74
O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl,3.65
COC1C(OC)C(OC)C(Cl)C(Cl)C1Cl,1.87
[Cl-].C[N+]1=C(\C=N\O)N(C=C1)C(C)(C)C,-2.72
CCN1CCc2c(oc(n2)N)CC1,0.05
NC2=NCC(CN1CCC=CC1)O2,0.19
COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)N(C)S(C)(=O)=O)=N1,1.63
C[C@@H](CS)C(=O)N1CCC[C@@H]1C(O)=O,1.02
CC(CS)C(=O)N1CCCC1C(O)=O,0.34
CC(CC=O)NC(=O)C1CCC1,0.26
CC(C)C(=O)NC(=O)C1CCC1,0.26
CCCC(=O)NC(=O)C1CCC1,0.41
o1cccc1CCCN(C)C,2.08
COC1=CC(OC)=NC(\N=C(/O)NS(=O)(=O)N(C)S(C)(=O)=O)=N1,1.63
CS(=O)(=O)N(C)S(=O)(=O)NC(O)=Nc1[n]c(cc([n]1)OC)OC,1.63
[H][C@@]1(CNC2=C(N1)C(=O)NC(N)=N2)[C@@H](O)[C@H](C)O,-1.7
[Cl-].CC(C)OC[N+]1=C(\C=N\O)N(C)C=C1,-2.17
NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1,1.24
C1CCN(CC1)C2=NC(=N)N(C(=C2)N)O,1.24
S1C(N)=NC(C)=C1C(=O)CCN(C)C,1.47
C(C)(C)S(=O)(=O)CCn1c(C)ncc1N(=O)(=O),0.13
CCCS(=O)(=O)CCn1c(C)ncc1N(=O)(=O),0.23
C(C)(C)OCC(O)Cn1c(N(=O)(=O))ncc1,0.51
[Cl-].CCS(=O)(=O)CC[N+]1=C(\C=N\O)N(C)C=C1,-2.96
CN(C)C1C(=O)N(C)C(=O)N(C)C=1C,0.99
CNC(NCCSCC1=C(C)N=CN1)=N[N+]([O-])=O,0.18
N1=CNC(C)=C1CSCCNC(NC)=NN(=O)=O,0.18
CN\C(NCCSCC1=C(C)NC=N1)=N/[N+]([O-])=O,0.18
CCCC1CC[C@H]2N[Pt]3(N[C@@H]2C1)OC(=O)C(=O)O3,0.17
CCCN1CCN(CCC)C1=S,1.86
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CO)N,-2.49
CC(C)C[C@H](NC(=O)[C@H](N)CO)C(O)=O,-2.49
NC(CO)C(=O)NC(CC(C)C)C(=O)O,-2.49
CC(C)C(NC(=O)C(N)C(C)O)C(O)=O,-1.25
CCCC(C)(COC(N)=O)COC(N)=O,0.7
CCC(C)[C@H](NC(=O)[C@H](C)N)C(O)=O,-2.6
[CH3:11][CH2:10][C@@H:8]([CH3:9])[C@@H:7]([NH:6][C:4](=[O:5])[C@@H:2]([CH3:3])[NH2:1])[C:12]([OH:14])=[O:13],-2.6
CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](C)N,-2.6
CCC(C)C(NC(=O)C(C)N)C(O)=O,-2.6
CNC(=O)ON=C(CSC)C(C)(C)C,2.75
[CH3:14][NH:13][C:2](=[O:1])[O:3]\[N:4]=[C:5](\[CH2:10][S:11][CH3:12])[C:6]([CH3:7])([CH3:8])[CH3:9],2.75
CNC(=O)O\N=C(/CSC)C(C)(C)C,2.75
CC(C)C[C@@H](C(=O)NC)NC(=O)C,0.14
CC(C)CC(NC(=O)C)C(=O)NC,0.14
CNC(CC(C)C)C(=O)NC(C)=O,0.14
CC[C@H](C)[C@@H](C(=O)NC)NC(=O)C,0.14
CCC(C)C(NC(=O)C)C(=O)NC,0.14
CCC(C)C(NC)C(=O)NC(C)=O,0.14
CC(SC)=NOC(=O)N(C)SN(C)C(=O)N(C)C,1.2
C/C(=N\OC(=O)N(C)SN(C)C(=O)N(C)C)/SC,1.2
CS\C(C)=N/OC(=O)N(C)SN(C)C(=O)N(C)C,1.2
CC(C)C[C@@H]1OC[C@H](C)CO1,3.07
CC1(C)CCCC(C)(C)N1,2.15
C1CCCCC1CC(N)C,2.96
O1C(CO)C(O)C(O)C(O)C1OCCC,-1.66
[H][C@]1(CO)O[C@@]([H])(SC(C)C)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O,-1.26
CC(C)SC1OC(CO)C(O)C(O)C1O,-1.26
O1C(CO)C(O)C(O)C(O)C1SCCC,-1.18
[CH3:13][O:12][CH2:11][C@@H:9]([CH3:10])[O:8][CH2:7][C@H:2]([CH3:1])[O:3][C:4]([CH3:6])=[O:5],0.8
COC(=O)CCCCC(S)CCS,2.27
CCCCC(CCC)C(=O)O,3.01
CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C,2.73
CCCCCCCOC(C)=O,3.46
CC(C)(C)C(=O)C(C)(C)C,3.0
CCCC(C)CCC(C)=O,2.92
CC(CC)SP(=O)(OCC)N1CCSC1=O,1.68
[I-].C[N+](C)(C)CCOC(=O)C1CC1,-2.7
CC1(C)CCCC(C)(C)N1[O] |^1:10|,1.85
CN(CO)c1[n]c([n]c([n]1)N(C)CO)N(C)CO,0.4
O=NN1C(C)(C)CCCC1(C)C,2.49
[Br-].CC1=CC(C[N+](C)(C)C)=CO1,-2.0
[CH3:7][C@@H:4]([CH2:5][Cl:6])[O:3][P:2](=[O:1])([O:8][C@@H:9]([CH3:12])[CH2:10][Cl:11])[O:13][C@@H:14]([CH3:17])[CH2:15][Cl:16],2.59
CN1CC(O)N(C(=O)NC(C)(C)C)C1=O,1.38
CC(C)CNC(=O)N1C(O)CN(C)C1=O,1.32
CC(C)[C@@H](C(=O)N)NC(=O)CNC(=O)C,-1.33
CC(=O)NCC(=O)NC(C(C)C)C(=O)N,-1.33
CCC(C)NC(=O)N1C(O)CN(C)C1=O,1.28
CCCCNC(=O)N1C(O)CN(C)C1=O,1.38
CN(C(C)C)C(C)(C)C#C,2.29
CCCCCCCCC#N,3.12
CC(C)[n]1[n]c([n]c1Cl)OP(=S)(OCC)OCC,3.82
OC(=O)CCCCCCCC(O)=O,1.57
COC(=O)CCCCCC(=O)OC,1.38
O=C(C(C)C)CC(=O)C(C)C,2.22
CCCC(=O)CC(=O)CCC,2.23
CCCCCCOC(=O)C=C,3.33
CCC#CC(O)CC(C)C,2.7
CCCCCCC#CCO,3.0
CCCCCC#CCCO,2.5
[I-].CC1=CC(C[N+](C)(C)C)=CO1,-2.0
[I-].CC1=CC=C(C[N+](C)(C)C)O1,-1.85
[NH2:5][C@@H:4]1[CH2:6][CH2:7][N:8]([C@H:9]2[CH2:15][CH2:14][C@@H:11]([CH2:12][OH:13])[O:10]2)[C:2](=[O:1])[NH:3]1,-1.3
CC(SC)=NOC(=O)N(C)SN(C)C(=O)CC,1.6
CCC(=O)N(C)SN(C)C(=O)O\N=C(/C)SC,1.6
CCNc1[n]c(NC(C)C)[n]c([n]1)SC,2.98
CCSC(=O)N1CCCCCC1,3.21
CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O,-1.69
COC(=O)C(NC(=O)C)CC(C)C,0.84
COC(=O)C(NC(=O)C)CCCC,0.79
CCCCOCCOCCSC#N,1.68
NC(CC1CCCCC1)C(O)=O,-0.58
[NH3+]CC1(CC([O-])=O)CCCCC1,-1.25
O=C(CC(N(O)C1(C)C)(C)C)C1,0.12
CCNc1[n]c(NC(C)C)[n]c([n]1)OC,2.69
CCC(=O)N(C)SN(C)C(=O)O\N=C(\C)SC,1.6
CCNC1=NC(=O)N=C(NC(C)(C)C)N1,3.53
CCNc1nc(O)nc(NC(C)(C)C)n1,3.53
O1C(OC)C(O)C(O)C(O)C1CNC(=O)N(C)N=O,-1.57
CCOC(=O)N(C)SN(C)C(=O)O\N=C(\C)SC,1.9
CCOC(=O)N(C)SN(C)C(=O)O\N=C(/C)SC,1.9
CC(SC)=NOC(=O)N(C)SN(C)C(=O)OCC,1.9
CC(C)C(NC(=O)CNC(=O)CN)C(O)=O,-4.6
CC(C)C(N=C(O)C(N)CC(O)=N)C(O)=O,-1.85
C1CC[C@@H]([C@H](C1)NC(=O)N(CCCl)N=O)Cl,2.73
C1CC(Cl)C(CC1)NC(=O)N(CCCl)N=O,2.73
[Br:8][CH2:7][C@@H:5]([Br:6])[CH2:4][O:3][P:2](=[O:1])([O:9][CH2:10][C@H:11]([Br:12])[CH2:13][Br:14])[O:15][CH2:16][C@H:17]([Br:18])[CH2:19][Br:20],4.29
CC1=CC(=NNC(=N)N)C=CC1=NNC(=S)N,1.66
COc1ccccc1NCCO,1.5
CNC[C@H](O)C1=CC(O)=CC=C1,-0.31
CNCC(O)C1=CC=CC(O)=C1,-0.31
CNCC(O)c1ccc(O)cc1,-0.45
o1cccc1CCC(=O)N(C)C,0.62
Cl.CNC[C@H](O)c1cc(O)ccc1,-0.31
c1ccccc1NCCCO,0.57
OCCCCc1cccc[n]1,0.86
OCCCCc1cc[n]cc1,0.9
OCCNCc1ccccc1,0.79
n1cc(CCCCO)ccc1,0.92
C[C@@H](N)[C@@H](O)c1ccccc1,0.67
[H][C@@](C)(N)[C@]([H])(O)C1=CC=CC=C1,0.67
C[C@@H](N)[C@H](O)C1=CC=CC=C1,0.67
C[C@H](N)[C@@H](O)C1=CC=CC=C1,0.83
N1C=CC=C1C(=O)CCCC,2.42
CN(C)(=O)Cc1ccccc1,-0.57
COc1ccccc1N(C)C,1.63
COc1ccc(cc1)N(C)C,1.42
COC1=CC(CCN)=CC=C1O,-0.08
C1=CC(=O)C(O)=CN1CCCC,0.72
CCCCN1C=CC=C(O)C1=O,1.18
CON1C(=O)C2(CCCC2)CC1=O,1.15
Cc1c(O)c(=O)ccn1CCCO,-0.88
CC1=C(O)C(=O)C=CN1CCOC,-0.41
Cc1[n]cc(CO)c(CO)c1OC,-0.1
COCC1=C(O)C(C)=NC=C1CO,-0.299
COCc1c(O)c(=O)cc(C)n1C,-0.42
CC(N)C(O)C1=CC(O)=C(O)C=C1,-1.43
CCC1=C(O)C(=O)C=CN1CCO,-0.66
c1cc(O)c(OC)cc1C(O)CN,-1.05
CC(NS(C)(=O)=O)C1=CC=CC=C1,1.8
NC(=O)OC1(CCCCC1)C#C,1.2
CC(C)c1cc(ccc1)S(N)(=O)=O,1.81
CC(C)c1ccc(cc1)S(N)(=O)=O,1.84
CCCc1ccc(cc1)S(N)(=O)=O,1.64
CC1=C(O)C(=O)C=CN1C(C)C,0.05
C[C@H](N)[C@H](O)C1=CC(O)=CC=C1,-0.27
CC(N)C(O)C1=CC(O)=CC=C1,-0.27
CCN1C=CC(=O)C(O)=C1CC,0.25
CC1=C(O)C(=O)C=CN1CCC,0.18
[I-].C[N+](C)(C)C1=CC=CC(O)=C1,-2.68
CC1=C/C(/C=C\C\1=N/NC(N)=S)=N\NC(N)=N,1.66
c1cc(CCCO)ccc1S(=O)(=O)N,0.17
CC1=C/C(/C=C\C\1=N/NC(N)=S)=N/NC(N)=N,1.66
COCCCNC1=NC=NC2=C1N=CN2,0.75
CN(C)N=NC1=CC=CC=C1C(=O)NN,1.28
CN(C)/N=N/c1ccccc1C(=O)NN,1.28
NC(=O)Nc1ccc(N=NN(C)C)cc1,1.25
CN(C)\N=N\C1=CC=C(NC(N)=O)C=C1,1.25
CC(C)CNC1=C2N=CN=C2N=CN1,1.92
CC(C)CNC1=NC=NC2=C1N=CN2,1.92
n1cnc2n(CCCC)cnc2c1N,1.25
CCCCN1C=NC2=C1NC=NC2=N,1.25
CCCCNC1=NC=NC2=C1NC=N2,2.0
CCCCNC1=NC=NC2=C1N=CN2,2.0
CSc1ccccc1/N=N/N(C)C,3.13
CSC1=CC=CC=C1N=NN(C)C,3.13
CSC1=CC(=CC=C1)\N=N\N(C)C,2.98
c1c(SC)cccc1N=NN(C)C,2.98
C1=CN(C(=N1)[N+](=O)[O-])[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,-1.4
N(=O)(=O)c1nccn1C2OC(CO)C(O)C(O)C2O,-1.4
N(=O)(=O)c1nccn1C2SC(CO)C(O)C(O)C2O,-0.66
COCCCNC1=C2N=CN=C2N=CN1,0.75
CCC(CN1C=NC2=C(N=CN=C21)N)O,0.14
CCC(CO)[n]1c[n]c2c1[n]c[n]c2N,0.14
CN1\C(NCC1(C)C)=N\C1=NC=C(S1)[N+]([O-])=O,2.35
C\N=C(\NCCSCC1=NC=CS1)NC#N,0.89
CN\C(NCCSCC1=NC=CS1)=N/C#N,0.89
CNC(=NC#N)NCCSCc1nccs1,0.89
c1cc(SC)ccc1C=NN=C(N)NN,1.35
CSC1=CC=C(\C=N\N=C(/N)NN)C=C1,1.35
[O-][N+](=O)c1[n][n](CCC(=O)N2CCOCC2)c[n]1,-0.74
S1C(N(=O)=O)=CN=C1N=C2N(C)CC(O)CN2C,0.16
CN1C(NC2=NC=C(S2)[N+]([O-])=O)=NCC1(C)C,2.35
N1(C)C(C)(C)CNC1=NC2=NC=C(N(=O)=O)S2,2.35
CN1C(=C2C(=NC1=O)N(C=N2)CCOC)N,-0.96
CN1C(=O)Nc2n(CCOC)cnc2C1=N,-0.96
CN1C(=C2C(=NC1=O)N=CN2CCOC)N,-1.49
CN1C(=O)Nc2ncn(CCOC)c2C1=N,-1.49
OCCCCNC1=C2N=CN=C2N=CN1,0.32
OCCCCNC1=NC=NC2=C1N=CN2,0.32
CC(CO)CNC1=C2N=CN=C2N=CN1,0.61
CC(CO)CNC1=NC=NC2=C1N=CN2,0.61
CC(O)(CN)C1=CC(O)=C(O)C=C1,-1.43
NS(=O)(=O)c1ccc(cc1)SCCCO,0.8
BrC[C@H](Br)COP(=O)(OC[C@H](Br)CBr)OC[C@H](Br)CBr,4.39
CC(C)N1C(=O)NC(=NC1=O)N(C)C(C)=O,0.06
CCCCNC(=O)C1=NNC(C)=C1N(=O)=O,1.27
CCCCNC(=O)C1=C(C(C)=NN1)N(=O)=O,1.27
CN(C)C(=S)SCCn1c(C)ncc1N(=O)=O,1.28
CN\C(NCCSCC1=NC=CS1)=C/N(=O)=O,-0.15
CNC(=CN(=O)=O)NCCSCc1nccs1,-0.15
O=C1N(N)C(SC)=NN=C1C2OCCCC2,0.38
O=C1N(N)C(SC)=NN=C1C2CCOCC2,1.07
NC1=NC(=O)N(C=C1)[C@H]1O[C@@H](COP(O)(O)=O)[C@H](O)[C@@H]1O,0.44
CC(C)N(NC(=O)C1=CC=NC=C1)OP(O)(O)=O,0.37
C=CCN1CCN(CC=C)C1=S,1.63
NS(=O)(=O)c1cc(N)c(cc1)S(=O)(=O)CCCO,-0.48
C1(=O)NC(=O)C(C)(C(C)(C)C)C(=O)N1,0.8
CCC1(CC)C(=O)NC(=O)N(C)C1=O,1.15
CCC1(C(C)C)C(=O)NC(=O)NC1=O,0.97
CCC1(CCC)C(=O)NC(=O)NC1=O,0.66
CCCC[C@@H]1C(=O)NC(=O)N(C)C1=O,1.1
C1(=O)N(C)C(=O)C(CCCC)C(=O)N1,1.1
CNc1ccc(cc1)S(=O)(=O)N(C)C,1.43
[O-][N+](=O)c1[n]cc[n]1CCN1CCOCC1,-0.1
[O-][N+](=O)c1c[n]c[n]1CCN1CCOCC1,0.07
C1COCCN1CCn2cnc(N(=O)=O)c2,-0.38
O=P(OC)(Oc1ccc(SC)cc1)NC,1.81
O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr,4.29
C[Si](C)(C)c1ccccc1,4.72
C[Si](C)(C)c1ccc(O)cc1,3.84
CC(=O)OC(COC(C)=O)COC(C)=O,0.25
O[C@@]12CCCC[C@@H]1CCC(=O)O2,1.16
C=CC(=O)OC1CCCCC1,2.8
CC1CC(C)(C)CC(=O)C=1,1.7
O=P(NC)(OC)Oc1ccc(OC)cc1,1.06
C[C@H](CN1C=NC2=C1N=CN=C2N)OCP(O)(O)=O,-1.6
CCOC(=S)NCCn1c(C)ncc1N(=O)=O,1.5
[O-][N+](=O)c1[n]cc[n]1CC(=O)NC(CO)(CO)CO,-1.77
[O-][N+](=O)c1[n]cc[n]1CC(=O)N(CCO)CCO,-1.64
CC(C(=O)NCC(O)CO)[n]1cc[n]c1[N+]([O-])=O,-1.64
OCCCCNC(=O)Cn1ccnc1N(=O)=O,-0.74
CN(C)C(=O)OCCn1c(C)ncc1N(=O)=O,0.47
CCOC(=O)[N-]C1=C[N+](=NO1)N1CCOCC1,-1.61
[Cl-].CN1C=C[N+](COCCCN(=O)=O)=C1\C=N\O,-2.65
CCc1[n]cc([n]1CCNC(=S)OC)[N+]([O-])=O,1.46
CN(C)S(=O)(=O)C1=CC=C(C=C1)CN.Cl,1.43
CCCCN1C(=O)NC(=O)C(C)=C1,0.91
NS(=O)(=O)c1ccc(cc1)S(=O)(=O)CCCO,-0.64
C1C=CCCN1NC(=O)C2CC2,1.12
CC(C)Nc1[n]c(NC2CC2)[n]c(Cl)[n]1,3.06
n1c(NC2CCC2)nc(Cl)nc1NCC,2.77
n1c(NCC2CC2)nc(Cl)nc1NCC,2.85
OC(=O)C1(CCCC1)NC(=O)N(CCCl)N=O,2.01
N(N=O)(CCCl)C(=O)NC1C=CCCC1,2.45
[Cl-].CN1C=C[N+](COCCCCl)=C1\C=N\O,-1.93
[Cl-].CN1C=C[N+](CCOCCCl)=C1\C=N\O,-2.32
[Br-].C[N+](C)(C)CC1=CC=CC(Cl)=N1,-2.6
[Cl-].CN1C=C[N+](COCCCBr)=C1\C=N\O,-1.76
[Cl-].CN1C=C[N+](CCOCCBr)=C1\C=N\O,-2.2
[Br-].C[N+](C)(C)CC1=CC=CC(Br)=N1,-2.49
S=P(OC)(OC)Oc1ccc(SC)cc1,3.74
S1C(S(=O)(=O)N)=CC=C1S(=O)(=O)CCCOC(=O)C,0.17
[Br-].C[N+](C)(C)CC1=CC=CC(F)=N1,-3.2
[Cl-].CN1C=C[N+](CCOCCF)=C1\C=N\O,-2.62
[Br-].C[N+](C)(C)C1=CC=CC=C1,-2.72
CCCNCc1c[n]ccc1,0.9
CCCNC(=O)C1=CC=CN1C,1.63
NCCCCc1cccc[n]1,0.86
NCCCCc1c[n]ccc1,0.88
NCCCCc1cc[n]cc1,0.86
CC(C)NCc1c[n]ccc1,0.82
Cc1[n]cc[n]c1CC(C)C,1.96
Cc1c[n]c(CC)c(CC)[n]1,1.95
Cc1[n]cc[n]c1CCCC,2.1
c1ncccc1CCNCC,0.54
[Br-].CCCC[n+]1ccccc1,-2.69
CN(C)CCc1cccc[n]1,1.12
c1ncccc1CCN(C)C,0.82
Cl.NCCCCc1cccc[n]1,-1.6
C1=CC(=CN=C1)CCCCN.Cl,-1.63
C1=CN=CC=C1CCCCN.Cl,-1.67
CCCC[N+]1=CC=CC=C1,-2.69
C[N+](C)(C)C1=CC=CC=C1,-2.74
[I-].C[N+](C)(C)c1ccccc1,-2.74
CC(C)(C)N1C=CN=C1\C=N\O,0.85
CC(C)(C)n1ccnc1C=NO,0.85
CC(C)(C)N1C=CN=C1CN=O,0.85
"ON=C1C=CC(C=C1)=NO |c:3,6,t:1,8|",1.49
NC(=O)c1[n]cccc1O,0.65
Oc1c(N)cc(N=O)cc1,0.03
Nc1ccccc1[N+]([O-])=O,1.85
Nc1cc(ccc1)[N+]([O-])=O,1.37
Nc1ccc(cc1)[N+]([O-])=O,1.39
Cc1ccc(c[n]1)[N+]([O-])=O,0.99
n1c(C(=O)OC)nccc1,-0.71
COC(=O)c1c[n]cc[n]1,-0.23
COC(=O)c1ccc[n][n]1,-0.43
n1cncc(C(=O)OC)c1,0.03
COC(=O)c1cc[n][n]c1,-0.27
COC(=O)c1cc[n]c[n]1,-0.27
[OH:1]\[N:2]=[CH:3]/[C:4]1=[CH:9][CH:8]=[N:7][CH:6]=[CH:5]1,0.77
O\N=C\C1=CC=NC=C1,0.77
ON=Cc1ccncc1,0.77
O=NCC1=CC=NC=C1,0.77
NC(=O)c1cccc[n]1,0.15
NC(=O)C1=CC=CN=C1,-0.37
NC(=O)c1cc[n]cc1,-0.28
ONC1=CC=C(C=C1)N=O,1.49
O=NC1C=CC(C=C1)N=O,1.49
O1N=C(CCC3)C2=S1ON=C23,1.1
CC(C#N)C1=NC(=CN1)N(=O)=O,-0.07
CN1C(=O)Nc2[n]c[nH]c2C1=O,-0.27
CN1C2=C(N=CN2)C(=O)NC1=O,-0.5
CN1c2[n]c[nH]c2C(=O)NC1=O,-0.5
C[n]1c[n]c2NC(=O)NC(=O)c12,-0.89
CN1C=NC2=C1C(O)=NC(O)=N2,-0.89
N=[N+]=NC1=CC=CC=C1,2.59
NC(=S)c1cccc[n]1,1.24
NC(=S)c1ccc[n]c1,0.67
NS(=O)(=O)c1ccccc1[N+]([O-])=O,0.34
NS(=O)(=O)c1ccc(cc1)[N+]([O-])=O,0.64
NS(=O)(=O)c1cc(ccc1)[N+]([O-])=O,0.55
CN1C(=O)N(C)C(=O)C(=O)C1=O,-0.6
CCN1C(=O)NC(=O)C(=O)C1=O,-0.32
COC(=O)C1=CC(=O)NC(=O)N1,0.63
O=C1NC(=O)C2(CC2)C(=O)N1,-0.53
Nc1cc(c(O)cc1)[N+]([O-])=O,0.96
COc1ccc(c[n]1)[N+]([O-])=O,1.55
O=S1(=O)Nc2ccccc2N1,1.12
CC(=O)c1c[n]cc[n]1,0.2
Cl[Pt]1(Cl)NC2=CC=CC=C2N1,-0.85
NS(=O)(=O)c1cccc(I)c1,1.58
NS(=O)(=O)c1ccc(I)cc1,1.59
[C@H]1([C@@H](C([C@@H]([C@@H](C1Cl)Cl)Cl)I)Cl)Cl,3.96
ClC1C(F)C(Cl)C(Cl)C(Cl)C1Cl,3.19
C1=C[C@@H]([C@H]([C@@H]([C@@H]1Cl)Cl)Cl)Cl,3.08
NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O,0.2
O=n1c(C)c(Cl)nc(C)c1Cl,1.08
Nc1cc(Cl)c(Cl)cc1N,2.0
n1c(C)c(Cl)nc(C)c1Cl,2.4
C1=C(C(=CC(=C1Cl)Cl)N)N.Cl[Pt]Cl,0.56
NS(=O)(=O)c1cccc(Br)c1,1.35
NS(=O)(=O)c1ccc(Br)cc1,1.36
NNC(=O)c1cc[n]c(Br)c1,0.25
Nc1cc(Br)ccc1,2.1
ClC1C(F)C(Br)C(Cl)C(Cl)C1Cl,3.28
[Cl:10][C@@H:3]1[C@H:4]([Br:5])[C@H:6]([Br:7])[C@H:8]([Br:9])[C@H:11]([Br:12])[C@H:2]1[Br:1],4.72
ClC1C(Br)C(Br)C(Br)C(Br)C1Br,4.72
ClC1C(Cl)C(Br)C(Cl)C(Br)C1Cl,3.98
[C@H]1([C@@H]([C@H]([C@@H]([C@@H]([C@H]1Cl)Br)Br)Cl)Cl)Cl,3.99
CC#CC#CC,2.24
c1ccccc1,2.13
[Cl:11][C@H:10]1[C@H:5]([Cl:6])[C@@H:4]([Cl:7])[C@H:3]([Cl:8])[C@H:2]([Cl:9])[C@H:1]1[Cl:12],4.14
[Cl:9][C@H:2]1[C@@H:1]([Cl:12])[C@@H:10]([Cl:11])[C@@H:5]([Cl:6])[C@H:4]([Cl:7])[C@@H:3]1[Cl:8],4.14
Cl[C@H]1[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl,3.72
Nc1ccc(F)cc1,1.15
NNC(=O)c1cc[n]c(I)c1,0.52
Nc1ccccc1I,2.32
Nc1cc(I)ccc1,2.86
Nc1ccc(I)cc1,2.34
CNC(=O)N1C=C(F)C(=O)NC1=O,-0.2
NNC(=O)c1cc[n]c(F)c1,-0.11
NC1=CC=CC=C1F,1.26
Nc1cc(F)ccc1,1.3
NS(=O)(=O)c1ccccc1Cl,0.74
ClC(CC(Cl)(Cl)Cl)OC(Cl)CC(Cl)(Cl)Cl,5.3
NS(=O)(=O)c1cccc(Cl)c1,1.29
NOS(=O)C1=CC=C(Cl)C=C1,1.15
Nc1cc(Cl)ccc1O,1.81
NNC(=O)c1cc[n]c(Cl)c1,0.11
n1c(Cl)cncc1NC(=O)C,1.1
CC(=O)Nc1c[n]c(Cl)c[n]1,0.56
Nc1cc(Cl)ccc1,1.88
C(C(C(Cl)(Cl)Cl)Cl)OCC(C(Cl)(Cl)Cl)Cl,5.3
CC(C#N)c1ncc([nH]1)N(=O)=O,-0.07
Cc1ncc(N(=O)=O)n1CC#N,-0.07
[O-][N+](=O)c1c[n]c([s]1)N1CCNC1=S,1.7
OC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,2.54
CC(=O)Nc1c[n]c[n]c1,-0.22
CC(=O)Nc1ccnnc1,-0.41
CC(=O)Nc1cc[n]c[n]1,0.03
Cc1c[n]c(c[n]1)C(N)=O,-0.25
Cc1c[n]cc([n]1)C(N)=O,-0.13
Cc1cccc[n]1,1.11
CC1=CC=CN=C1,1.2
Cc1cc[n]cc1,1.22
CNC(=S)NCC(F)(F)C(F)(F)C(F)(F)F,1.99
CC(=C)C(=O)OCC(F)(F)F,1.56
CNC(=O)N(C)c1[n][n]c([s]1)C(F)(F)F,1.85
OCC(F)(F)Cn1c(N(=O)=O)ncc1,0.04
O=n1c(C)c(Cl)nc(C)c1,0.44
O=n1c(C)cnc(C)c1Cl,0.19
CCOc1c[n]c(Cl)c[n]1,1.99
CCOc1c[n]cc(Cl)[n]1,2.22
Nc1cc(N)c(Cl)cc1,0.85
Nc1cc(Cl)ccc1N,1.28
Cc1[n]cc(C)[n]c1Cl,1.5
CC(=O)Nc1c[n]cc[n]1,-0.03
CC(=O)Nc1[n]ccc[n]1,-0.75
Nc1ccc(c[n]1)C(N)=O,0.7
COC(=O)C[n]1cc[n]c1[N+]([O-])=O,-0.09
CC(=O)c1ccc[nH]1,0.93
N1CCNC1=Nc2ncc(N(=O)(=O))s2,1.38
CNC1=NC=NC2=C1N=CN2,0.43
[CH3:8][N:7]1[CH:6]=[N:5][C:4]2=[C:9]1[C:10]([NH2:11])=[N:1][CH:2]=[N:3]2,-0.03
C[n]1c[n]c2c(N)[n]c[n]c12,-0.03
O1C=CC=C1C=NNC(=S)N,1.64
NC(=S)N\N=C\C1=CC=CO1,1.64
Cn1c(N(=O)(=O))ncc1C(=O)OC,0.51
NC(=O)NS(=O)(=O)c1ccc[n]c1,-0.65
c1cc(C(=O)N)c(N)nc1,0.88
CC(=O)Cn1c(N(=O)(=O))ncc1,-0.34
NNc1ccc(cc1)[N+]([O-])=O,1.41
Nc1cccc(c1N)[N+]([O-])=O,1.27
Nc1cc(c(N)cc1)[N+]([O-])=O,0.53
Cn1c(C=C)ncc1N(=O)=O,0.62
Cn1c(N(=O)(=O))ncc1C=C,0.64
C=CCn1cncc1N(=O)=O,0.52
n1cc(C(=O)N)nc(OC)c1,0.13
O[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl,2.54
C(Cl)(Cl)(Cl)c1nc(C)nc(NC)n1,2.43
CN1C2=C(NC(=O)NC2=O)NC1=O,-1.18
C1C=CC(Cl)C(Cl)C1Cl,2.84
Cc1ccc(C=O)o1,0.67
CC(=O)c1ccco1,0.52
N1C2NC3=NON=C3NC2NC2=NON=C12,0.3
CN1N=NC2=C(N=CN2C1=O)C(N)=O,-2.8
NNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O,1.47
NC(=O)NN=CC1=CC=C(O1)N(=O)=O,0.23
[NH2:3][C:2](=[O:1])[NH:4]\[N:5]=[CH:6]/[C:7]1=[CH:14][CH:13]=[C:9]([O:8]1)[N:10](=[O:11])=[O:12],0.23
NC(=O)N\N=C\C1=CC=C(O1)[N+]([O-])=O,0.23
O1C(N(=O)=O)=CC=C1C=NNC(=S)N,1.64
NC(=S)N\N=C\C1=CC=C(O1)[N+]([O-])=O,1.64
[O-][N+](=O)c1c[n]c([s]1)N1CCNC1=O,0.95
C1COC(=N1)NC2=NC=C(S2)[N+](=O)[O-],0.57
[O-][N+](=O)C1=CN=C(S1)\N=C1\NCCO1,0.57
[O-][N+](=O)C1=CN=C(S1)\N=C1/NCCO1,0.57
S1C(N(=O)=O)=CN=C1N=C2NCCO2,0.57
NNC(=O)c1ccnc(N(=O)(=O))c1,-0.76
CN1C(=O)C2NC(=O)NC=2NC1=O,-0.57
CN1C2NC(=O)NC=2C(=O)NC1=O,-1.08
Oc1cc(O)ccc1,0.8
[Na+].[O-]S(=O)c1ccccc1,-3.54
COC(=O)c1cc[s]c1,1.76
Sc1ccccc1,2.52
N1C(=O)N(OC)C(=O)C(Br)=C1C,-0.3
NNc1ccc(Br)cc1,1.39
C[N+]1=CC(Br)=CC=C1,-2.91
[I-].C[n+]1cc(Br)ccc1,-2.91
COC(O)Cn1c(Br)c(Br)nc1N(=O)=O,1.02
S=C1SSC2CCCC=21,2.53
CC(=O)c1ccc[s]1,1.25
COC(=O)c1ccc[s]1,1.83
CC(=O)c1cc[s]c1,1.24
OCC1=CC(=O)C(O)=CO1,-0.64
Oc1cc(O)cc(O)c1,0.16
COC(=O)c1ccco1,1.0
O1C=CC(C(=O)OC)=C1,1.28
CC1OC=CC(=O)C=1O,0.09
CC1=CC(=O)C(O)=CO1,-0.59
OS(=O)C1=CC=CC=C1,-3.54
N#CCc1ccc[s]1,1.26
CN1C=CC(=O)C=C1,-1.22
c1ccc2nsnc2c1,1.98
O=N(=O)\C=C\C1=CC=C(O1)N(=O)=O,1.3
c1cc(N(=O)(=O))oc1C=CN(=O)(=O),1.3
Oc1cccc(N(=O)=O)c1N(=O)=O,2.08
[H]OC1=C([H])C([H])=C(C(=C1[H])N(=O)=O)N(=O)=O,2.23
[O-][N+](=O)c1ccccc1[N+]([O-])=O,1.69
O=[n]1o[n]c2ccccc12,1.43
N#Cc(ccn(=O)c1)c1,-0.94
c1cccc2[n]o[n]c21,1.69
N#Cc1cc[n]cc1,0.46
N#Cc1c[n]ccc1,0.36
[O-][N+](=O)c1cccc(I)c1,2.94
Ic1ccc(I)cc1,4.11
Oc1ccc(F)cc1N(=O)=O,1.88
[O-][N+](=O)c1ccc(F)cc1O,1.91
[O-][N+](=O)c1ccccc1F,1.69
[O-][N+](=O)c1cccc(F)c1,1.9
FC1=CC=C(I)C=C1,3.41
NC1=NNC(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)=N1,1.54
Oc1ccc(N(=O)=O)c(O)c1N(=O)=O,2.1
N#CCc1c[s]cc1,1.26
c1[n]c[n]c2[n]cc[n]c21,-0.58
[Cl:8][CH2:7][C:6]1=[CH:5][CH:4]=[C:2]([Cl:3])[N:1]=[CH:9]1,0.86
Oc1coc(CBr)cc1=O,0.61
COC(=O)c1ccc(Br)o1,1.84
OC1=CC=CC=C1Br,2.35
Oc1cc(Br)ccc1,2.63
CNC(=O)O.C1=CC(=CC=C1O)Br,2.17
Brc1ccccc1,2.99
O=C1C=CC(=O)C=C1,0.2
[N-]=[N+]=N\C=C\C1=CC=C(O1)N(=O)=O,2.06
N#N=NC=Cc1ccc(o1)N(=O)=O,2.06
N#CN=N(=O)c1cc[n](=O)cc1,-0.41
C1=CC2=NNN=C2C=C1[N+](=O)[O-],1.95
[O-][N+](=O)c1cc2[n][n][nH]c2cc1,1.95
N#C/N=[N+](\[O-])/c1cccc[n]1,0.53
O=N(=NC#N)C1=NC=CC=C1,0.53
NC(CC#N)=C(C#N)C#N,-0.13
N1C(N)=NC(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)=N1,1.54
[H]OC1=C([H])C([H])=C(F)C([H])=C1F,1.46
Fc1ccccc1F,2.37
Fc1cc(F)ccc1,2.21
c1cc(N(=O)(=O))oc1C=CBr,2.45
[O-][N+](=O)c1ccccc1Br,2.52
[O-][N+](=O)c1cccc(Br)c1,2.64
[O-][N+](=O)c1ccc(Br)cc1,2.55
O=C1C=CC(C=C1)=NBr,1.12
Fc1cc(Br)ccc1,2.92
Fc1ccc(Br)cc1,3.08
Oc1c(Br)oc(CCl)cc1=O,1.08
ClC1=C(Br)C=CC=C1,3.44
Clc1cc(Br)ccc1,3.7
Clc1ccc(Br)cc1,3.54
NC1=C(Br)C=C(Br)C=C1Br,4.03
Oc1c(Br)oc(CBr)cc1=O,1.27
Oc1c(Br)cccc1Br,3.36
Brc1cc(Br)ccc1,3.75
[O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O,1.18
Oc1c(I)cc(I)cc1I,4.5
IC1=CC=CC(I)=C1I,5.86
Br\C=C\C1=CC=C(O1)N(=O)=O,2.45
[O-][N+](=O)C1=CC=C(O1)\C=C/Br,2.45
ClC1=CC=C2N[Pt](Cl)(Cl)NC2=C1Cl,0.56
[C@H]1([C@H]([C@@H](C(=C([C@@H]1Cl)Cl)Cl)Cl)Cl)Cl,4.31
Fc1ccc(F)cc1,2.13
OC1=C(Cl)C=C(C=C1)[N+]([O-])=O,2.33
[O-][N+](=O)c1cc(Cl)ccc1O,2.46
OC(=O)c1cccc(Cl)[n]1,1.5
O=C1C=CC(C=C1)=NCl,1.26
FC1=CC=CC=C1Cl,2.76
[F:1][C:2]1=[CH:8][C:6]([Cl:7])=[CH:5][CH:4]=[CH:3]1,2.76
Fc1ccc(Cl)cc1,2.78
Nc1cc(Cl)c(Cl)c(Cl)c1,3.32
ClC1=CC2=C(N[Pt](Cl)(Cl)N2)C=C1Cl,0.56
NC1=C(Cl)C=CC(Cl)=C1Cl,3.32
Oc1c(Cl)oc(CCl)cc1=O,0.95
OC1=CC(Cl)=CC(Cl)=C1O,2.32
OC1=CC(O)=C(Cl)C=C1Cl,2.32
Oc1cccc(Cl)c1Cl,2.84
Oc1cc(Cl)cc(Cl)c1,3.62
CNC(=O)O.C1=C(C=C(C=C1Cl)Cl)O,3.03
C1=C(C(=C(N=C1Cl)C(=O)O)Cl)N,0.2
Nc1cc(Cl)cc(Cl)c1,2.9
Nc1cc(Cl)c(Cl)cc1,2.69
NS(=O)(=O)c1cc(Cl)c(Cl)cc1,1.44
c1ccc2nn(O)nc2c1,0.69
OC(=O)c1cccc[n]1,0.72
[O-]C(=O)C1=[NH+]C=CC=C1,-1.98
[O-]C(=O)C1=CN=CC=C1,1.04
OC(=O)C1=CN=CC=C1,0.36
OC(=O)c1cc[n]cc1,0.32
O=Nc1ccccc1,2.01
O=Cc1cccc[n]1,0.44
O=Cc1c[n]ccc1,0.29
O=Cc1cc[n]cc1,0.43
N#CCc1ccco1,0.85
[O-][N+](=O)C1=CC=C(O1)\C=C\N=[N+]=N,2.06
NC1=C2SC=CC2=NC=N1,0.96
C1=CSC2=NC=NC(=C21)N,0.96
Nc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O,0.93
Nc1c(cccc1[N+]([O-])=O)[N+]([O-])=O,1.79
Nc1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O,1.89
C#CC[n]1c[n]cc1[N+]([O-])=O,0.52
ON=C1C=CC(=O)C=C1,1.08
O=NC1C=CC(=O)C=C1,1.08
s1cc(C=CN(=O)(=O))cc1,1.94
O=N(=O)\C=C\C1=COC=C1,1.41
s1ccc(C(#N))c1S(=O)C,0.96
OS(=O)(=O)C1=CC(=CC=C1)[N+]([O-])=O,-2.61
[Na+].[O-][N+](=O)c1cc(ccc1)S([O-])(=O)=O,-2.61
OC1=CC=C(C=C1O)[N+]([O-])=O,1.66
OC(=O)CN1C(=O)C=CC1=O,-0.14
[O-][N+](=O)c1ccc(O)cc1O,1.05
[O-][N+](=O)\C=C\C1=CC=CO1,1.56
o1cccc1C=CN(=O)(=O),1.56
o1cc(C=CN(=O)(=O))cc1,1.41
[O-][N+](=O)\C=C\C1=CSC=C1,1.94
C1=CC(=CC=C1[N+](=O)[O-])[O-],-1.31
[O-][N+](=O)c1cccc(O)c1,2.0
OC(=O)C1=C(O)C=CC=N1,-1.27
OC1=CC=C[NH+]=C1C([O-])=O,-1.27
c1cc(N(=O)(=O))oc1C=C,1.61
[Na+:1].[O-:2][C:3]1=[CH:8][CH:7]=[C:6]([CH:5]=[CH:4]1)[N:9](=[O:10])=[O:11],-1.31
[O-][N+](=O)\C=C\C1=CC=CS1,1.96
s1cccc1C=CN(=O)(=O),1.96
Cl[Pt]1(Cl)NC2=CC=C(C=C2N1)N(=O)=O,0.5
On1nnc2ccccc12,0.69
NNC1=C(Cl)C=C(Cl)C=C1Cl,2.23
COc1c[n]cc(C#N)[n]1,0.95
FS(F)(F)(F)(F)c1ccccc1,3.36
Nc1ccc(F)cc1F,1.54
Fc1ccccc1,2.27
Oc1coc(CCl)cc1=O,0.64
Oc1cc(Cl)c(O)cc1,1.4
Oc1cc(O)c(Cl)cc1,1.8
OC1=C(O)C=C(Cl)C=C1,1.68
NS(=O)(=O)c1cc(c(Cl)cc1)[N+]([O-])=O,0.66
Nc1cc(cc(Cl)c1O)[N+]([O-])=O,1.53
Nc1cc(ccc1Cl)[N+]([O-])=O,2.23
Nc1cc(c(Cl)cc1)[N+]([O-])=O,2.06
Nc1ccc(Cl)cc1[N+]([O-])=O,2.72
COC(=O)c1cnc(Cl)cn1,0.47
COC(=O)c1c[n]cc(Cl)[n]1,0.47
ClC1=CC=C2N[Pt](Cl)(Cl)NC2=C1,0.45
Nc1cc(Cl)c(F)cc1,2.06
ClC1CC(Cl)=C(Cl)C(Cl)C1Cl,3.95
C1=C([C@@H]([C@H]([C@@H]([C@@H]1Cl)Cl)Cl)Cl)Cl,3.85
C1=C([C@H]([C@H]([C@@H]([C@H]1Cl)Cl)Cl)Cl)Cl,3.8
N1C(=O)N(C(=O)C)C(=O)C(F)=C1,-0.34
COC(=O)N1C(=O)NC(=O)C(F)=C1,-0.68
CNC(=O)O.C1=CC(=CC=C1O)F,1.28
COc1cc[n]c(C#N)[n]1,0.86
c1ccccc1N=N#N,2.59
Cc1c[n]c(c[n]1)C#N,0.26
Cc1c[n]cc(C#N)[n]1,0.44
c1[n]ccc2[n]c[nH]c21,0.18
N1C=NC2=CC=CN=C12,0.3
N1C=NC2=C1C=CC=N2,0.3
N1N=C2C=CC=CC2=N1,1.44
Oc1coc(CI)cc1=O,0.67
CNC(=O)O.C1=CC(=CC(=C1)F)O,1.48
O=I(=O)c1ccccc1,-1.33
O=Ic1ccccc1,-1.61
Oc1cc(I)ccc1,2.93
Oc1ccc(I)cc1,2.91
Ic1ccccc1,3.25
Oc1ccccc1F,1.71
Oc1cc(F)ccc1,1.93
CNC(=O)O.C1=CC=C(C(=C1)O)F,1.25
Cc1ccn(=O)cc1,-0.88
CN1C=CC=CC1=O,-0.23
n1c(SC(F)F)nc(NC(C)C)nc1NC,3.27
Cc1[n]cc[n]c1OCC,1.82
n1c(OCCC)cncc1,1.84
COC1=CC(=C(C=C1)N)N.Cl[Pt]Cl,-0.57
N#CCCCCCC#N,0.05
NCCc1cccc[n]1,0.08
NCCc1cc[n]cc1,-0.01
n1cc(N(C)C)ccc1,1.41
CN(C)c1cc[n]cc1,1.34
CNCc1c[n]ccc1,0.39
Cc1[n]cc(C)[n]c1C,0.95
Cc1cc(N)c(N)cc1,0.66
Cc1ccc(N)cc1N,0.14
Cc1[n]cc[n]c1CC,1.07
CC1=C(C=CC(=C1)N)N.OS(=O)(=O)O,0.74
COCC(O)CN1C=NC(=C1I)[N+]([O-])=O,0.41
COCC(O)CN1C=NC(I)=C1[N+]([O-])=O,0.89
OC(COCF)Cn1ccnc1N(=O)=O,-0.4
OC(CF)C(O)Cn1ccnc1N(=O)=O,-0.77
COCC(F)Cn1c(N(=O)=O)ncc1,0.18
CC1(C)CCC(=N1=O)C(F)(F)F,0.2
CCNC(=O)c1ccc[nH]1,0.8
CCc1[n]cc[n]c1OC,1.8
Cc1c[n]c([n]1CCO)[N+]([O-])=O,0.18
CN(C)c1cc[n+]([O-])cc1,-0.9
NC(N)=NS(=O)(=O)C1=CC=C(N)C=C1,-1.22
Nc1ccc(cc1)S(=O)(=O)NC(N)=N,-1.22
n1c(N(C)C)cncc1C(=O)N,0.38
CSc1[n]c(C)cc(C)[n]1,1.86
CCCC1=CC(=O)NC(=S)N1,0.4
CS(=O)(=O)Nc1ccc(cc1)S(N)(=O)=O,-0.4
CCC1(C)C(=O)NC(=O)NC1=O,0.08
O=C1N(C)C(=O)NC(=O)C1CC,0.15
C1(=O)NC(=O)C(C(C)C)C(=O)N1,-0.02
CNc1ccc(cc1)S(N)(=O)=O,0.08
CNS(=O)(=O)c1ccc(N)cc1,-0.01
CCOC(=O)N1C=CN(C)C1=S,0.4
CCOC(=O)C1=C(C)SC(N)=N1,1.74
C1=CC(=O)C(O)=CN1CCN,-0.66
C1CNC(=O)C2C(=O)NCC12,-1.95
CCN1C(=O)NC(=O)C(C)=C1,-0.15
n1cc(OCC)nc(OC)c1,1.98
N1CCc2onc(OC)c2C1,-0.04
C[n]1cccc1C(=O)NC,0.71
Nc1[n]c(NCC(O)CO)c(Cl)[n]c1[N+]([O-])=O,-0.22
CC1=NC=C(N1C[C@@H](O)CCl)[N+]([O-])=O,0.6
Cc1[n]cc([n]1CC(O)CCl)[N+]([O-])=O,0.6
[Cl-].CN1C=C[N+](CCCl)=C1\C=N\O,-3.01
S1C(S(=O)(=O)N)=CC=C1SCCO,0.38
CC(=O)ONC1CCSC1=O,-0.35
O=C1CC(C(=O)O)CN1C,-1.5
C1OC(C)=C(C(=O)N)SC1,-0.22
O=C(NC(C(=O)SC1)C1)C,-0.35
C1CCC1C(=O)NC=O,-0.7
CC(=O)N1CCCC1=O,-0.05
C=CN1CCCC1=O,0.37
CC1=NC=C(N1CCN=[N+]=N)[N+]([O-])=O,0.76
OCCNC(=O)Cn1ncc(n1)N(=O)=O,-0.82
[O-][N+](=O)c1[n]c[n](CC(=O)NCCO)[n]1,-1.59
CC(=O)NC1N=NC(NC(C)=O)=N1,-1.02
CC(=O)NC1=NC(NC(C)=O)=NN1,-1.02
c1ccccc1NS(=O)(=O)NS(=O)(=O)N,0.02
CS(=O)(=O)CC[n]1cc[n]c1[N+]([O-])=O,-1.3
OCC(O)Cn1c(N(=O)(=O))ncc1,-0.96
C[n]1c(c[n]c1[N+]([O-])=O)C(O)CO,-0.89
C1=CN=C(N(=O)=O)N1CCS(=O)C,-1.22
S1C(S(=O)(=O)N)=CC=C1S(=O)(=O)CCO,-0.54
[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O,-0.15
O[C@@H]1CO[C@H]2[C@H](CO[C@@H]12)O[N+]([O-])=O,-0.4
C1C2CCC1C=C2,3.24
CO[C@@H]1C[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl,2.99
COC1CC(Cl)C(Cl)C(Cl)C1Cl,2.99
[CH3:5][CH2:4][N:3]([CH2:6][CH3:7])[C:2]1=[N:8][C:9]([Cl:10])=[N:11][C:12]([Cl:13])=[N:1]1,2.17
COCC(O)Cn1c(Br)cnc1N(=O)=O,0.16
C1=C(Br)N=C(N(=O)=O)N1CC(O)COC,0.46
[Cl-].CN1C=C[N+](CCBr)=C1\C=N\O,-2.44
CC(C)(C)c1cc(CCC(=O)OCC(COC(=O)CCc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)(COC(=O)CCc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)COC(=O)CCc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C,1.36
C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O[N+](=O)[O-])O,-0.4
Oc1c(F)c(F)c(F)c(F)c1F,3.23
Fc1c(F)c(F)cc(F)c1F,2.53
N#Cc1[n]c(Cl)c[n]c1C#N,0.95
Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,5.12
[O-][N+](=O)c1cc(Cl)c(Cl)c(Cl)c1Cl,3.93
Clc1c2[n][nH][n]c2c(Cl)c(Cl)c1Cl,4.17
ClC1=C2NN=NC2=C(Cl)C(Cl)=C1Cl,4.17
OC1=C(Br)C(Br)=C(Br)C(Br)=C1Br,5.3
N1C(=O)N(C)C(N)=C(N(C)C=O)C1=O,-1.3
CN1C(=O)NC(N)=C(C1=O)N(C)C=O,-2.03
CN1C(=O)C(NC=O)=C(N)N(C)C1=O,-0.64
C[n]1c(c[n]c1[N+]([O-])=O)C(C)(C)O,0.43
CC(=O)NC1CCC(=O)O[Pt]2(NC3CCCCC3N2)OC1=O,-0.903
S1C(S(=O)(=O)N)=CC=C1SCCCO,0.85
O=C1CC(C(=O)OC)CN1C,-0.74
CCC1(C)OC(=O)N(C)C1=O,0.3
C1CCC1C(=O)NC(=O)C,-0.4
CCC1(C)CC(=O)NC1=O,0.38
o1cccc1CN(C)C,1.19
CSc1[n]c(N=[N+]=[N-])[n]c(NC(C)C)[n]1,3.0
OCCNC(=O)CCn1cnc(n1)N(=O)=O,-1.32
OCCCNC(=O)Cn1cnc(n1)N(=O)=O,-1.27
COCCNC(=O)C[n]1c[n]c([n]1)[N+]([O-])=O,-0.85
COCCNC(=S)Cn1cnc(n1)N(=O)=O,0.25
C2CN2CC(O)Cn1nc(N(=O)=O)nc1,-0.72
C1CN(CCN1)c1[n]cc[s]1,0.61
OCC(CO)OCn1ccnc1N(=O)=O,-1.17
CS(=O)(=O)CCn1c(C)ncc1N(=O)(=O),-0.82
CCS(=O)(=O)CCn1c(N(=O)(=O))ncc1,-0.58
OCC(O)CCn1ccnc1N(=O)=O,-0.9
OCC(O)Cn1c(C)ncc1N(=O)(=O),-0.59
CC(=O)N[C@H]1CCC(=O)O[Pt]2(N[C@@H]3CCCC[C@H]3N2)OC1=O,-0.903
S1C(S(=O)(=O)N)=CC=C1S(=O)(=O)CCCO,-0.36
CN(C)Cc1ccc[s]1,1.67
CC(C)(C)Nc1nc(N)nc(Cl)n1,1.94
CC(=O)N1CCCC1C(N)=O,-1.34
CC(C)CC1C(=O)NC(=O)N1,0.35
CC(=O)NC(CC=C)C(=O)N,-0.86
C1=CCCN(NC(=O)C)C1,0.52
NC(=O)N(CC=C)CC=C,0.64
C=CCNC(=O)NCC=C,0.64
C1CCN2CCCC2=N1,-0.17
O=NN(CCF)C(=O)NC1CSCSC1,1.54
CCNc1[n]c(Cl)[n]c(NCC)[n]1,2.18
C1C2CCC1CC2,3.78
CCC(C)Nc1nc(N)nc(Cl)n1,1.86
CCN(CC)c1nc(N)nc(Cl)n1,2.14
CN(C)c1[n]c(Cl)[n]c([n]1)N(C)C,2.31
O=NN(CCCl)C(=O)NC1CS(=O)(=O)CS(=O)(=O)C1,-0.94
CC(C)(NC(=O)N(CCCl)N=O)C(O)=O,1.74
CN1CC(O)N(C(=O)NCCCl)C1=O,0.71
O=NN(CCCl)C(=O)NC1CSCSC1,2.08
CCCCCC#C,3.32
COCC(O)Cn1ccnc1N(=O)=O,-0.37
C[C@H](O)CN1C(C)=NC=C1[N+]([O-])=O,0.22
N1N=C(C)C(N(=O)=O)=C1C(=O)NCC,0.13
Cc1[n]cc([n]1CC(C)O)[N+]([O-])=O,0.22
CCCC1=C(C)SSC1=O,2.96
CC(=O)OC(C=C)OC(C)=O,0.78
CC(=C)C(=O)OCC1CO1,0.96
C1(C2C3)C2C(O)C3C1O,-0.42
C1C[C@H]2C[C@@H]1[C@H]3[C@@H]2O3,1.58
O(C1C(C2)C3)C1C2C3,1.58
c1nc(C)c(O)c(CO)c1OP(=O)(O)O,-0.64
CC(=NN=C(N)N)c1ccc[s]1,1.05
CC(=NNC(N)=N)C1=CC=CS1,1.05
C\C(=N/N=C(N)N)C1=CC=CS1,1.05
C\C(=N/NC(N)=N)C1=CC=CS1,1.05
OCC1OC(C(O)C1O)n2cnc(n2)N(=O)=O,-1.54
N(CO)(CO)C(=O)Cn1c(N(=O)(=O))ncc1,-1.59
n1ccnc(N(=O)=O)c1NCC(O)CO,-0.49
[O-][N+](=O)c1[n]cc[n]1CC(=O)NCCO,-1.34
Cc1[n]cc([n]1CCOC(N)=O)[N+]([O-])=O,-0.29
CCNC(=O)NC(=O)C(=NOC)C#N,0.59
CCNC(=O)NC(=O)/C(/C#N)=N/OC,0.59
CCNC(=O)C1=NNC(C)=C1N(=O)=O,0.13
CCC1=C(CC)SSC1=O,2.78
CCCCC1=CSSC1=S,3.7
CC1=C(CCC)SSC1=S,3.42
n1cc(OC)ncc1N(C)C,1.65
CCOCCn1c(N(=O)(=O))ncc1,0.53
CC(C)(C)C1=NOC(=N1)/C=N\O,2.15
CC(C)(C)c1[n]oc(/C=N/O)[n]1,2.15
CC(C)(C)C1=NOC(C=NO)=N1,2.15
C[n]1c(c[n]c1[N+]([O-])=O)C(C)C,1.09
[Cl-].COC[N+]1=C(\C=N\O)N(C)C=C1,-3.0
CC1=CC(=O)C(=NN1)N(C)C,0.24
n1nc(C)cc(O)c1N(C)C,0.24
n1c(OC)cncc1N(C)C,1.99
CCCC1=C(C)SSC1=S,3.39
COc1nnccc1N(C)C,0.9
n1c(C)cncc1N(C)C,1.57
CCNc1nc(NC)nc(SC(F)F)n1,2.68
C1C2CCC1CC2Cl,3.35
C1C[C@H]2C[C@@H]1C[C@@H]2Br,3.54
C1C2CCC1CC2Br,3.54
CCC1=C(CC)SSC1=S,3.51
Cc1[n]c(c[n]1CCO)[N+]([O-])=O,-0.59
CC(O)Cn1c(N(=O)(=O))ncc1,-0.16
COc1cc[n]cc1,1.0
Cc1c[n]cc(C)[n]1,0.54
[CH3:5][C:4]1=[C:2]([NH2:3])[N:1]=[CH:8][CH:7]=[CH:6]1,0.01
Cc1cc(N)[n]cc1,0.56
CCc1c[n]cc[n]1,0.69
C=CCn1cccn1,0.35
[ClH:9].[ClH:10].[NH2:1][C:2]1=[C:7]([NH2:8])[CH:6]=[CH:5][CH:4]=[CH:3]1,0.15
[ClH:9].[ClH:10].[NH2:1][C:2]1=[CH:8][C:6]([NH2:7])=[CH:5][CH:4]=[CH:3]1,-0.33
C1=CC=C(C(=C1)N)N.[Cl-].[Cl-].[Pt+2],-0.85
[I-].C[N+]1=CC=CC=C1,-3.3
OCC(F)Cn1c(N(=O)=O)ncc1,-0.38
FCCCN1C=CN=C1N(=O)=O,-0.4
Cc1[n]c[s]c1CCCl,2.12
NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1,-0.3
Nc1[n]c(NCCO)c(Cl)[n]c1[N+]([O-])=O,0.12
CN\C(NCC1=CN=C(Cl)S1)=N\N(=O)=O,0.7
CN/C(/NCc1c[n]c(Cl)[s]1)=N\[N+]([O-])=O,0.7
Nc1cc(Cl)c(cc1S(N)(=O)=O)S(N)(=O)=O,-0.41
ClCC(O)Cn1c(N(=O)(=O))ncc1,0.15
ClCCn1c(C)ncc1N(=O)=O,0.88
n1cc(Cl)ncc1N(C)C,1.7
Cc1cc(C)[n]c[n]1,0.62
Cc1c[n]c(C)c[n]1,0.63
Cc1[n]c(c(OC)[n]1C)[N+]([O-])=O,-0.09
Cc1[n]cc[n]c1C,0.54
COc1cc([n]c[n]1)OC,0.96
NC1=CC(N)=C(O)C=C1,-0.61
C[n]1cccc1C(N)=O,0.45
CNC(=O)c1ccc[nH]1,0.42
O(c(nccn1)c1C)C,1.24
O(c(nc(cn1)C)c1)C,1.29
n1c(OCC)nccc1,0.74
n1c(OCC)cncc1,1.28
n1nc(OCC)ccc1,0.63
n1cncc(OCC)c1,0.56
CCOC1=NC=NC=C1,0.97
NNc1ccccc1,1.25
NCc1cccc[n]1,-0.21
NCc1cc[n]cc1,-0.38
N#CCCCCC#N,-0.32
Nc1ccccc1N,0.15
Nc1cc(N)ccc1,-0.33
NCc1c[n]ccc1,-0.32
CNc1cccc[n]1,1.12
CN(C)c1c[n]cc(Cl)[n]1,1.95
n1nc(Cl)ccc1N(C)C,0.98
ClC1CC(Cl)C(Cl)CC1Cl,2.82
COC(O)Cn1c(Br)cnc1N(=O)=O,0.16
Nc1ccc(cc1)S(O)(=O)=O,-2.16
NS(=O)(=O)c1ccc(O)cc1,0.06
[Na+].Nc1cc(ccc1)S([O-])(=O)=O,-3.4
s1cccc1C(N)C(=O)O,-2.05
NS(=O)(=O)c1ccccc1,0.31
OC(=O)Cn1cccc1,0.7
COC(=O)c1ccc[nH]1,1.17
o1cccc1C(=O)NC,0.23
o1ccc(C(=O)NC)c1,0.34
CN1C=CC=C(O)C1=O,-0.4
CN1C=CC(=O)C(O)=C1,-0.7
CC1=C(O)C(=O)C=CN1,-0.49
ONc1ccccc1,0.79
OCc1cccc[n]1,0.06
OCc1c[n]ccc1,-0.02
n(ccc(c1)CO)c1,0.06
Nc1ccc(O)cc1,0.04
n1ccccc1OC,1.34
COc1c[n]ccc1,0.99
NC1=CC(=CC=C1)S(O)(=O)=O,-3.4
ONS(=O)(=O)c1ccccc1,0.48
s1ccc(N(=O)(=O))c1S(=O)CC,2.06
S1C=CC=C1C(=O)NC,0.84
C(=CC=CC1)C1,2.47
C1C=CCC=C1,2.3
OP(O)(=O)c1ccccc1,0.54
Nc1ccccc1S,1.43
Nc1ccc(S)cc1,1.31
CSc1cccc[n]1,1.71
NC(=O)Cc1ccc[s]1,0.33
NC(=O)CC1=CSC=C1,0.31
S1C=CC(C(=O)NC)=C1,0.81
s1cc(C)c(N(=O)(=O))c1S(=O)C,2.19
CC(=O)Nc1ccc[s]1,1.1
CC(=O)NC1=CSC=C1,0.31
CC(N=O)C1=CC=CS1,1.81
C\C(=N/O)C1=CC=CS1,1.81
s1cccc1C(C)=NO,1.81
C/C(=N/O)/C1=CSC=C1,1.81
CC(=NO)C1=CSC=C1,1.81
COCc1ccc(o1)[N+]([O-])=O,0.89
COc1c[n]cc([n]1)OC,1.58
COc1c[n]c(c[n]1)OC,1.14
COC(=O)C1=C(C)N=C(N)S1,1.48
N[Pt]1(N)(O)(O)OC(=O)C2(CCC2)C(=O)O1,-2.252
Cc1ccc(C)[nH]1,1.47
CCc1ccc[nH]1,1.59
COCC(F)Cn1cnc(n1)N(=O)=O,-0.04
n1c(SC(F)F)nc(NC)nc1NC,2.31
CC(C)c1cc(=S)ss1,2.75
CCC1=C(C)SSC1=S,2.94
CC1=C(CC)SSC1=S,2.95
CCCC1=CSSC1=S,3.18
C1=C(CCC)SSC1=S,2.83
CCc1ccsc1,2.82
CCCC1=CSSC1=O,2.38
C1=C(CCC)SSC1=O,2.24
[OH:12][CH2:11][C@@H:9]([OH:10])[C@H:8]1[O:1][C:2](=[O:3])[C:4]([OH:5])=[C:6]1[OH:7],-1.85
OC[C@H](O)[C@@H]1OC(=O)C(O)=C1O,-1.85
[H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO,-1.85
OCC(O)C1OC(=O)C(O)=C1O,-1.85
OC[C@@H](O)[C@@H]1OC(=O)[C@@H](O)C1=O,-1.85
CN1CCN(C)[Pt]11OC(=O)C2(CCC2)C(=O)O1,-1.72
Cc1[n]c(N)cc(C)[n]1,0.39
CN(C)c1cc[n]c[n]1,0.58
n1ncc(N(C)C)cc1,-0.09
NC(CC1=CNC=N1)C(O)=O,-3.32
CC(O)N1C(C)=NC=C1[N+]([O-])=O,-0.02
CCOC(=O)CNC(=O)C=N#N,-0.08
CCOC(=O)CNC(=O)C=[N+]=N,-0.08
COCCn1c(N(=O)(=O))ncc1,0.12
[NH2:5][C@H:4]([CH2:6][C:7]1=[CH:11][NH:10][CH:9]=[N:8]1)[C:2]([OH:3])=[O:1],-3.32
[NH3+][C@H](CC1=CN=CN1)C([O-])=O,-2.52
N[C@@H](CC1=CNC=N1)C(O)=O,-3.32
NC(CC1=CN=CN1)C(O)=O,-3.32
CC(C)c1[nH]c(c[n]1)[N+]([O-])=O,0.9
c1ncncc1N(C)C,0.46
CC(C)C1=NC(=CN1)[N+]([O-])=O,0.9
CCc1ncc(N(=O)=O)n1C,0.68
CCC1=NC(C)=C(N1)N(=O)=O,0.76
CCc1nc(c(C)[nH]1)N(=O)=O,0.76
N#CCCNCCC#N,-1.34
n1c(N(C)C)nccc1,1.07
n1c(N(C)C)cncc1,0.93
n1nc(N(C)C)ccc1,0.29
O=C1O[Pt]2(NCCN2)OC(=O)C11CCC1,-1.7
CC(CC(O)=O)CC(=O)O[Pt]1(N)(N)(OC(=O)CC(C)CC(O)=O)OC(=O)C2(CCC2)C(=O)O1,-0.48
CC1(C)C(=O)NC(=S)NC1=O,0.5
CCOC(=O)CCC(=O)O[Pt]1(N)(N)(OC(=O)CCC(=O)OCC)OC(=O)C2(CCC2)C(=O)O1,0.06
N1(C)C(N(=O)=O)=NC=C1C=N(C)=O,0.04
CNC(=O)C1=NNC(C)=C1N(=O)=O,-0.23
N1N=C(C)C(N(=O)=O)=C1C(=O)NC,-0.23
Nc1cc(cc[n]1)C(=O)NN,-0.98
N#CCCN(CCC#N)N=O,0.08
CC1=NC(NC(N)=O)=CN=C1,0.38
CSc1ccc([n][n]1)SC,1.85
n(c(SC)c(nc1)C)c1,1.81
[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O,1.31
O=N(=O)OC1COC2C(COC12)ON(=O)=O,1.31
NS(=O)(=O)c1cc(ccc1)S(N)(=O)=O,-0.55
NS(=O)(=O)c1ccc(cc1)S(N)(=O)=O,-0.96
COC(=O)C1CC(=O)NC(=O)N1,0.63
Nc1cc(N)c(cc1)S(O)(=O)=O,-4.65
CC1(C)C(=O)NC(=O)NC1=O,-0.44
CCC1C(=O)NC(=O)NC1=O,-0.35
NNS(=O)(=O)c1ccccc1,-0.14
Nc1ccccc1S(=O)(=O)N,0.22
NS(=O)(=O)Nc1ccccc1,0.4
CN1C(\C=[N+](\C)[O-])=CN=C1[N+]([O-])=O,0.04
CN1C(C\C=N\O)=CN=C1[N+]([O-])=O,0.04
Cn1c(N(=O)=O)cnc1COC(=O)N,-0.38
O=C1CCCC=C1,0.61
N[Pt]1(N)(OC(=O)CCCC(O)=O)(OC(=O)CCCC(O)=O)OC(=O)C2(CCC2)C(=O)O1,-1.42
CC(=O)O[Pt]1(N)(N)(OC(C)=O)OC(=O)C2(CCC2)C(=O)O1,-1.42
C1=CC=C(C=C1)[Si](O)(O)O,0.01
CC1OCCSC=1C(O)=O,0.04
CC=CC=CC(O)=O,1.33
[CH3:8]\[CH:7]=[CH:6]/[CH:5]=[CH:4]\[C:2]([OH:3])=[O:1],1.33
C/C=C/C=C/C(O)=O,1.33
Cc1ccc(C)o1,2.24
C1(C)=NC=C(N(=O)=O)N1CCON(=O)=O,0.81
CC(=O)CCC#C,0.58
CCc1ccco1,2.4
Cn1c(C=NNC(N)=S)ncc1N(=O)=O,0.65
CN1C(\C=N\NC(N)=S)=NC=C1N(=O)=O,0.65
Cc1ncc(N(=O)=O)n1CCN=N#N,0.76
S1C=CC=C1C=NNC(N)=N,0.98
C1=CSC(=C1)/C=N/N=C(N)N,0.98
NC(=N)N\N=C\C1=CC=CS1,0.98
IC1=CC(I)=CC(I)=C1,5.85
IC1=CC(I)=C(I)C=C1,5.85
[O-][N+](=O)C1=CC(=C(F)C=C1)[N+]([O-])=O,1.5
NC(CCC(O)=O)C(O)=O,-3.69
OC1CNC(C1)C(O)=O,-3.17
NCC(=O)CCC(O)=O,-1.5
[OH:3][C:2](=[O:1])[C@H:4]1[CH2:8][CH2:7][CH2:6][NH:5]1,-2.54
OC(=O)[C@@H]1CCCN1,-2.54
O=CN1CCCC1,-0.32
O=C1CCCCN1,-0.46
CN(C)C(=O)C=C,-0.24
O=C1CCC(C)N1,-0.1
CNc1cc(N)[n+]([O-])c(N)[n]1,-0.49
CCNC1=NC(=O)N=C(N)N1,1.08
CCNc1nc(N)nc(O)n1,1.08
CC(C)(C)N(=O)=NC#N,1.4
CC(C)c1[n][n]c(N)o1,0.2
CCCc1[n][n]c(N)o1,0.23
NCCC1=CC=NN1,0.1
NCCc1c[n]c[nH]1,-0.7
NCCC1=CNC=N1,-0.7
C1[C@H](CN[C@@H]1C(=O)O)O,-3.17
CCCCN=C=S,2.92
CC1=N(=O)ON=C1S(=O)(=O)CC,0.65
CCCCSC#N,2.03
C(#C)CCCC,2.73
Fc1c(F)c(F)c(F)c(F)c1F,2.55
FC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F,2.91
ClC(Cl)(Cl)c1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl,3.75
Brc1c(Br)c(Br)c(Br)c(Br)c1Br,6.07
CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2,-3.1
CC[C@H](C)[C@H](N)C1=N[C@@H](CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]1CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC1=O)[C@@H](C)CC,-0.8
[H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)C1=C3N=C4C(OC3=C(C)C=C1)=C(C)C(=O)C(N)=C4C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]3([H])CCCN3C(=O)[C@H](NC1=O)C(C)C)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C,1.6
[CH3:47][CH2:46][C@@H:45]1[NH:48][C:49](=[O:50])[C@@H:51]([C@H:52]([OH:53])[C@H:54]([CH3:55])[CH2:56]\[CH:57]=[CH:58]/[CH3:59])[N:60]([CH3:61])[C:62](=[O:63])[C@H:64]([CH:65]([CH3:66])[CH3:67])[N:68]([CH3:69])[C:70](=[O:71])[C@H:72]([CH2:73][CH:74]([CH3:75])[CH3:76])[N:77]([CH3:78])[C:79](=[O:80])[C@@H:81]([CH2:82][CH:83]([CH3:84])[CH3:85])[N:2]([CH3:1])[C:3](=[O:4])[C@@H:5]([CH3:6])[NH:7][C:8](=[O:9])[C@H:10]([CH3:11])[NH:12][C:13](=[O:14])[C@H:15]([CH2:16][CH:17]([CH3:18])[CH3:19])[N:20]([CH3:21])[C:22](=[O:23])[C@@H:24]([NH:28][C:29](=[O:30])[C@@H:31]([CH2:32][CH:33]([CH3:34])[CH3:35])[N:36]([CH3:37])[C:38](=[O:39])[CH2:40][N:41]([CH3:42])[C:43]1=[O:44])[CH:25]([CH3:26])[CH3:27],-0.32
CCC1NC(=O)C(C(O)C(C)C\C=C\C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,2.92
CC(C)C[C@H]1N(C)C(=O)[C@H](CC2=CC=C(C=C2)N2CCOCC2)OC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)OC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC2=CC=C(C=C2)N2CCOCC2)OC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)OC1=O,4.9
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0.09
Clc1[n]c(Cl)c(Cl)cc1Cl,3.32
ClC1=NC2=C(N1)N=C(Cl)N=C2Cl,3.9
S=C1CCCCN1,0.13
CC(C)CN=C=S,2.82
CCC(N=C=S)C,2.81
CC1=NCCC1,1.87
CC(C)(C)C#N,1.08
CC(C)CC#N,1.07
CCC(C)C#N,1.05
C\C=C\C(C)=O,0.52
CC=CC(C)=O,0.52
C1CCOC=C1,0.69
CC#CCCO,0.3
CCC#CCO,0.9
CN(C)\N=N\C1=NC=CS1,1.27
CN(C)N=Nc1nccs1,1.27
Cc1c[s]c(N=C(N)N)[n]1,1.24
CC1=NN=C(SC)N(N)C1=O,-0.16
CN1N=C(SC1=NC(C)=O)S(N)(=O)=O,0.13
CN1N=C(S\C1=N/C(C)=O)S(N)(=O)=O,0.13
CNS(=O)(=O)c1nnc(NC(C)=O)s1,0.49
CN1C(=O)NC(=O)C(N)=C1N,-1.4
CNC(=O)CNC(=O)C=[N]#N,-0.87
CNC(=O)CNC(=O)C1N=N1,-0.87
CC1=NON=C1NC(=O)NC,0.3
CCCn1nc(N(=O)=O)nc1,0.3
n1cnc(NN)cc1C,0.62
CCSSC1=NC=CN1,2.13
[CH3:5]\[CH:4]=[CH:3]/[C:2]([CH3:6])=[O:1],0.52
C(=O)C(=C)CC,1.24
CCC(O)C#C,0.7
CC(C)(C(O)=O)C(O)=O,0.39
CCCCC#N,1.12
OCCCCC(F)(F)F,1.15
C(F)(F)(F)CC(C)CO,1.39
C(F)(F)(F)C(C)CCO,1.37
O=NN(CCF)C(=O)NCCCl,0.96
ClCCNC(=O)N(CCCl)N=O,1.53
OC(=O)CCCC(O)=O,-0.29
COC(=O)CC(=O)OC,-0.05
CC(=O)CCC(O)=O,-0.49
CC(=O)C1CC1,0.49
C=CC(=O)OCCO,-0.21
O=C1CCCCO1,-0.35
[O:1]=[CH:2][C@H:3]1[CH2:7][CH2:6][CH2:5][O:4]1,0.41
C(CC=O)CC=O,-0.33
CCOC(=O)C=C,1.32
CC(=O)OCC=C,0.97
O=C1CCCC1,0.38
CC(C)(O)C#C,0.28
CCC=CC=C,3.16
CC\C=C\C=C,3.16
C\C=C\C=C/C,2.8
CN(C)N\N=C1\N=CN=C1C(N)=O,-0.24
CC(O)COC(=O)C=C,0.35
COCCOC(=O)C=C,0.56
CC(=O)CCC(C)=O,-0.27
CC(=C)C(=O)OCC,1.94
O=C1CCCCC1,0.81
CCC(C)(O)C#C,1.1
CCC(O)C#CC,1.2
CCCC(O)C#C,1.2
CCC#CC(C)O,1.2
CC(=O)CCC=C,1.02
C1C2CCCOC12,1.26
C2CCC1OC1C2,1.26
CCCC#CCO,1.4
CCC#CCCO,0.9
CCC\C=C\C=O,1.58
CN(C)N=Nc1[n]c[nH]c1C(N)=O,-0.24
[CH3:1][N:1]([CH3:1])\[N:1]=[N:1]/[C:1]1=[C:1]([N:1]=[CH:1][NH:1]1)[C:1]([NH2:1])=[O:1],-0.24
CN(C)\N=N\C1=C(N=CN1)C(N)=O,-0.24
CN(C)\N=N\C1=C(NC=N1)C(N)=O,-0.24
[CH3:7][C@@H:5]([OH:6])[CH2:4][O:3][C:2](=[O:1])[CH:8]=[CH2:9],0.35
CC(=O)CC(=O)OCC,0.25
CC(=O)CCC(=O)OC,-0.13
O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O,-2.57
C(F)(F)(F)CCC(O)CC,1.7
CC(C)[C@H](Cl)C(=O)NC(N)=O,1.0
NC(=O)NC(=O)C(Cl)C(C)C,1.0
[CH3:5][CH2:4][O:3][P:2](=[S:1])([O:6][CH2:7][CH3:8])[O:9][C@H:10]([Cl:11])[C:12]([Cl:13])([Cl:14])[Cl:15],4.59
CCOP(=S)(OC(Cl)C(Cl)(Cl)Cl)OCC,4.59
CC(C)C(Br)C(=O)NC(N)=O,1.14
BrC1CCCCC1,3.2
OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O,-2.57
OC1OC(C(O)C(O)C1O)C(O)=O,-2.57
CCOC(=O)C(=O)OCC,0.56
O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O,-2.57
OC(C=O)C(O)C(O)C(O)C(O)=O,-2.57
CCOC1CC(=O)O[Pt]2(NCCN2)OC1=O,-2.63
CC1=C(C)S(=O)(=O)CCS1(=O)=O,-0.17
OC(=O)CCSCCC(O)=O,0.19
O1CC1C(O)C(O)C2CO2,-1.29
O[C@H]1CO[C@H]2[C@H](O)CO[C@@H]12,-1.31
COC(=O)CCC(=O)OC,0.35
[CH3:1][N:1]([CH3:1])\[N:1]=[N:1]/[CH:1]1[N:1]=[CH:1][N:1]=[C:1]1[C:1]([NH2:1])=[O:1],-0.24
CN(C)N=Nc1[nH]ncc1C(N)=O,-0.12
C\C=C/C=C\C,3.01
CN(C)\N=N\C1=C(C=NN1)C(N)=O,-0.12
CC1/C(=N\OC(=O)NC)/SCO1,0.46
CNC(=O)ON=C1CSCCS1,0.49
CNC(=O)O\N=C1\CSCCS1,0.49
CNC(=O)O/N=C/1\CSCCS1,0.49
CNC(=O)ON=C1C(C)SCS1,0.91
CNC(=O)O\N=C1/SCSC1C,0.91
CC1/C(=N\OC(=O)NC)/SCS1,0.91
NC(=O)CN1CCCC1=O,-1.54
CC1CCCN(N=O)C1=O,-0.66
CC(C)C1C(=O)NC(=O)N1,-0.36
N1N=CC(OC(C)C)=C1,1.13
CC1=NON=C1CCC,1.71
CCCOc1c[nH][n]c1,1.42
O=C(CCl)N1CCOCC1,-0.6
CC(C)Nc1[n]c(N)[n]c(Cl)[n]1,1.51
CC(NC(=O)N(CCCl)N=O)C(O)=O,0.78
Cl[C@@H]1CCCC[C@H]1Cl,3.21
[Cl:4][C@H:3]1[CH2:5][CH2:6][CH2:7][CH2:8][C@H:2]1[Cl:1],3.18
ClC1CCCCC1Cl,3.18
CNC(=O)O\N=C1/SCOC1C,0.46
CNC(=O)ON=C1C(C)OCS1,0.46
CNC(=O)O/N=C/1\COCCS1,0.0
OCCNC(=O)CNC(=O)C=N#N,-1.35
CN(C)NN=C1N=NC=C1C(N)=O,-0.12
NC1=NC(NC2CC2)=NC(N)=N1,-0.06
O=C1N(N)C(SC)=NN=C1CC,0.46
CC(C)C1=NNC(=S)N(C1=O)N,1.22
O=C1N(N)C(S)=NN=C1C(C)C,1.22
COCC(O)Cn1ncc(n1)N(=O)=O,-0.07
COCC(O)Cn1cc(nn1)N(=O)=O,-0.36
COCC(O)Cn1nc(N(=O)=O)nc1,-0.49
CCNC(=O)CNC(=O)C=N#N,-0.62
CNC(=O)O\N=C1\COCCS1,0.0
C1CCCC[n]2[n][n][n]c21,0.14
[CH2:3]1[CH2:2][CH2:1][C:6]2=[N:7][S:8][NH:9][C@H:5]2[CH2:4]1,2.01
O=N(=O)OC1CCCCC1ON(=O)=O,2.62
O=N(=O)OC1CCCC(C1)ON(=O)=O,2.89
NC(=O)N[C@@H](CCC(O)=O)C(O)=O,-1.097
CC(=O)NC(CC(O)=O)C(N)=O,-2.6
CC(=O)N[C@@H](CC(=O)N)C(=O)O,-2.6
CNC(=O)ON=C1COCCS1,0.0
NCCc1[n]cc[s]1,0.16
CNC(=O)ON=C1SCOC1,0.06
FC(F)(F)C(=O)NC1N=NC(NC(=O)C(F)(F)F)=N1,0.62
COc1ccc[n][n]1,0.08
COc1c[n][n]cc1,-0.31
COc1cc[n]c[n]1,0.54
CC(=O)[n]1c[n]cc1,-0.34
CC1=CC=NC(=O)N1,-1.45
CC1=NC(=O)NC=C1,-1.45
Nc1c[n]ccc1,0.11
N#CCCCC#N,-0.72
n1c(C)nccc1,-0.05
Cc1c[n]cc[n]1,0.21
Cc1ccc[n][n]1,-0.35
Cc1c[n][n]cc1,-0.32
[CH3:5][C:4]1=[CH:6][CH:7]=[N:1][CH:2]=[N:3]1,0.16
OCC(F)(F)Cn1cnc(n1)N(=O)=O,-0.21
Cc1[n]c(c(Cl)[n]1C)[N+]([O-])=O,0.34
Cc1[n]c(Cl)c([n]1C)[N+]([O-])=O,0.87
Cc1[n]c(c(Br)[n]1C)[N+]([O-])=O,0.44
Cc1[n]c(Br)c([n]1C)[N+]([O-])=O,0.87
C1(C)=C(N(=O)=O)N(C)C(Br)=N1,0.82
Cc1c([n]c(Br)[n]1C)[N+]([O-])=O,0.39
COc1c[n]c[n]c1,0.07
COc1c[n]cc[n]1,0.73
CNC(=O)O\N=C1\COCS1,0.06
COc1[n]ccc[n]1,0.23
n1c(SC)nccc1,1.01
CSc1c[n]cc[n]1,1.17
C1=CN=C(SC)NC1=O,0.22
CC(=O)Nc1[n]cc[s]1,0.76
CC1=NON(=O)=C1C(=O)OC,0.69
CC1=N(=O)ON=C1C(=O)OC,0.56
OCC1=CN=C(O)N=C1O,-1.94
OCC1=CNC(=O)NC1=O,-1.94
CN1C(=O)CC(=O)NC1=O,-0.85
CC1=NON=C1C(=O)OC,0.94
n1cc(S(=O)(=O)N)ccc1,-0.49
CN1C=CC(=O)NC1=O,-1.2
CC1=CNC(=O)NC1=O,-0.62
CC1=CC(=O)NC(=O)N1,-0.77
CC1=NN=C(O)C(O)=C1,-0.3
CC1=CC(=O)C(=O)NN1,-0.3
Nc1cccc[n+]1[O-],-0.87
C1=CC(=N)N(C=C1)O,-0.87
NC(=O)c1ccc[nH]1,0.09
CC1(C(=O)N(C(=O)N1Br)Cl)C,0.35
NC(=S)c1ccc[s]1,1.34
Sc1cccc[n]1,-0.13
S=C1NC=CC=C1,-0.13
NC1=NC2=C(NC=N2)C(=O)N1,-0.91
NC1=C2N=CN=C2N=CN1,-0.09
N=C1N=CNC2=C1N=CN2,-0.09
NC(=S)c1[n]ccc[n]1,-0.34
CC(=O)Nc1[n]cc([s]1)[N+]([O-])=O,1.3
C[n]1c(c[n]c1[N+]([O-])=O)C=O,-0.1
Nc1ccc(c[n]1)[N+]([O-])=O,0.65
NC(=O)c1ccc[n][n]1,-0.73
NC(=O)c1c[n]c[n]c1,-0.92
NC(=O)c1cc[n][n]c1,-0.96
NC(=O)c1cc[n]c[n]1,-0.68
n1c(C(=O)N)nccc1,-1.2
CCOC(=O)C(F)(F)C(F)(F)F,2.12
COc1c[n]c(Cl)c[n]1,1.52
COc1c[n]cc(Cl)[n]1,1.65
COc1ccc(Cl)[n][n]1,0.89
[NH2:5][C:4]1=[C:2]([Cl:3])[N:1]=[CH:8][CH:7]=[CH:6]1,0.04
Cc1c[n]c(Cl)c[n]1,1.08
NC1=NC(=O)C2=C(N1)N=CN2,-0.91
NC1=NC2=NC=NC2C(=S)N1,-0.07
NC1NC(=S)c2[nH]c[n]c2N=1,-0.07
C1(=S)C=CNC=C1,0.2
NC(=O)c1ccc[s]1,0.52
NC(=O)c1cc[s]c1,0.5
s1ccc(N(=O)(=O))c1S(=O)C,1.69
s1c(N(=O)(=O))ccc1S(=O)C,1.4
CC1=NOC(=C1)C(O)=O,0.68
o1nc(C(=O)O)cc1C,0.68
O=n1cc(O)ccc1,-0.61
OC(=O)c1ccc[nH]1,0.85
NC1=NC(=S)C2=C(N1)N=CN2,-0.07
NC(=O)c1ccco1,-0.11
NC(=O)c1ccoc1,0.09
OC1=NC=CC=C1,-0.58
O=C1NC=CC=C1,-0.58
OC1=CC=NC=C1,-1.3
O=C1C=CNC=C1,-1.3
O=Cc1ccc[nH]1,0.64
NC1=NC(S)=C2N=CNC2=N1,-0.07
[NH:1]1[CH:1]=[N:1][C:1]2=[CH:1][NH:1][CH:1]=[N:1][CH:1]12,-0.37
CC1=C(C(=NN1)C(N)=O)N(=O)=O,-0.38
N1N=C(C)C(N(=O)=O)=C1C(=O)N,-0.38
Cc1c([n]c[n]1C)[N+]([O-])=O,-0.11
C/C=C\C=C,2.42
CCCC#C,1.98
C1CC=CC1,2.251
CC(=O)NC1C(=O)O[Pt](N)(N)(O)(O)OC1=O,-1.89
O=C1CCCC(=O)N1,1.9
CN1C(=O)CCC1=O,-0.95
NC(CC#C)C(O)=O,-1.8
NCc1ccco1,0.37
[NH2:1][C@H:2]([CH2:3][O:4][C:5](=[O:6])[CH:7]=[N:8]#[N:9])[C:10]([OH:11])=[O:12],-2.0
[N-]=[N+]=CC(=O)OC[C@H](N)C(O)=O,-2.0
NC(COC(=O)C=[N+]=[N-])C(O)=O,-2.0
NC(COC(=O)C=[N+]=N)C(O)=O,-2.0
[O-][N+](=O)c1[n]cc[n]1CCO,-0.47
CN1C=NC(=C1CO)[N+](=O)[O-],0.19
C1(N(=O)=O)=C(OC)N(C)C=N1,0.19
Cc1[nH]c(c([n]1)OC)[N+]([O-])=O,0.21
CC1=NON=C1NC(=O)OC,0.42
CSc1ncc(N(=O)=O)n1C,0.94
Cc1[n]c(c[n]1C)[N+]([O-])=O,-0.24
CC(=C)C=C,2.42
O=NN1CC(Br)C(Br)CC1,1.23
BrCC(CBr)(CBr)CBr,3.99
CC1(C)NC(=O)NC1=O,-0.48
CNC(=O)O\N=C1/COCS1,0.06
CC1=NON=C1S(=O)(=O)CC,0.92
CC(=O)NC(=O)NC(C)=O,-0.68
CNC(=O)ON=C1CSCS1,0.51
CNC(=O)O\N=C1\CSCS1,0.51
CNC(=O)O/N=C/1\CSCS1,0.51
O=NN1CCCCC1=O,-1.05
O=NN1CCC(=O)CC1,-0.47
O=NN1CC=CCC1,1.18
CC1C(N=C(Br)N1C)[N+]([O-])=O,0.39
CC1=NON=C1CC,1.18
CCOc1c[nH][n]c1,0.8
CN(C)\C=C\C#N,0.47
CN(C)C=CC#N,0.47
Cc1cc(C)[nH][n]1,1.01
CCNc1[n]c(N)[n]c(Cl)[n]1,1.15
CCOC(=O)NC(O)C(Cl)(Cl)Cl,1.84
O=NN1CC(Cl)C(Cl)CC1,1.04
Cc1[n]cc([n]1C)[N+]([O-])=O,0.31
CC1=NC(C)=C(N1)N(=O)=O,0.43
Cn1c(cnc1C(=O)N)N(=O)=O,0.29
Cc1nc(c(C)[nH]1)N(=O)=O,0.43
Cc1ccc[s]1,2.33
s1cccc1S(=O)C,0.91
s1ccc(S(=O)C)c1,0.91
CC1=C(C)SSC1=O,1.73
CCC1=CSSC1=O,1.9
C1=C(CC)SSC1=O,1.69
OCc1ccc[s]1,0.87
COc1ccc[s]1,2.13
C(C(=O)CC(=O)O)C(=O)O,-0.5
CS(=O)(=O)c1ccc[s]1,0.38
OCc1ccco1,0.28
OCc1cocc1,0.3
COc1ccco1,1.44
Cc1ccco1,1.85
[SH:1][CH:1]1[NH:1][CH:1]=[N:1][C:1]2=[C:1]1[NH:1][CH:1]=[N:1]2,0.01
Cc1[n]c(c([n]1C)[N+]([O-])=O)[N+]([O-])=O,0.49
COC(=O)C[n]1c[n]c([n]1)[N+]([O-])=O,-0.38
NC(=O)C[n]1cc[n]c1[N+]([O-])=O,-1.22
O=C1NC2NC(=O)NC(=O)C2N1,-2.17
C1=C(CC)SSC1=S,2.31
CCC1=CSSC1=S,2.67
CC1=C(C)SSC1=S,2.45
CNc1c[n]cc[n]1,0.56
Cc1[n]o[n]c1NC(C)=O,0.17
CC1=NON=C1C(=O)NC,0.56
CCC1=NNC(=O)NC1=O,0.22
COc1c[n]c(N)c[n]1,0.63
COc1c[n]cc(N)[n]1,0.73
N1N=CC(NC(=O)C)=C1,-0.38
n1c(N)c(O)cc(C)n1,-0.85
CC1=CC(=O)C(=NN1)N,-0.85
Cc1c[n]cc(N)[n]1,0.35
ClCCCC#C,1.85
n1cnc(N)cc1C,0.19
C1CN2NC=CC2=N1,-0.25
C1NC2=CC=NN2C1,-0.25
C[n]1cccc1,1.21
OCC(F)Cn1nc(N(=O)=O)nc1,-0.8
FCC(O)Cn1nc(N(=O)=O)nc1,-0.59
ClCC(O)Cn1nc(N(=O)=O)nc1,0.05
C(F)(F)(F)CC(C)CCO,1.61
C(F)(F)(F)CCCCCO,1.64
CCCCCC#N,1.66
CC(C)OC(C)C,1.52
CC(C)C[C@@H](C)O,1.53
CC(C)CC(C)O,1.67
CCC(O)C(C)C,1.67
CCC(C)(O)CC,1.39
CCC(C)(C)CO,1.57
CCCC(C)(C)O,1.39
CCC(C)C(C)O,1.67
CCC(CC)CO,1.78
CCCOCCC,2.03
CCCCOCC,2.03
[CH3:5][CH2:4][CH2:3][C@@H:2]([OH:1])[CH2:6][CH3:7],1.65
CCCC(C)CO,1.78
[CH3:6][CH2:5][CH2:4][CH2:3][C@H:2]([CH3:7])[OH:1],1.76
CCCCCCO,2.03
[I-].C[N+](C)(C)CCOC=O,-3.83
NNC(=O)CCCCC(=O)NN,-2.05
[NH2:5][C@H:4]([CH2:6][CH2:7][CH2:8][NH:9][C:10]([NH2:12])=[NH:11])[C:2]([OH:3])=[O:1],-4.2
N[C@@H](CCCNC(N)=N)C(O)=O,-4.2
C(C[C@@H](C(=O)O)N)CN=C(N)N,-4.2
CC(C)C(C)CO,1.17
[CH3:7][C@H:2]([OH:1])[C:3]([CH3:4])([CH3:5])[CH3:6],1.48
C=CCNCC=C,1.11
C[C@@H](O)C(C)(C)C,1.48
OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO,-3.1
C([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O,-3.1
COCCOCCOC,-0.36
CCC(OC)(OC)OC,-1.48
[CH3:9][C@@H:7]([OH:8])[CH2:6][O:1][C@@H:2]([CH3:5])[CH2:3][OH:4],-0.67
O(C(CO)C)CC(O)C,-0.67
CC(CO)OC(C)CO,-0.67
OCC(CC)(CO)CO,-1.48
CCCS(=O)(=O)CCC,0.39
CC(CCO)CCO,0.03
COC(C)(C)CCO,0.18
CC(C)(C)OCCO,0.39
CC(C)COCCO,0.75
CC(OCC)OCC,0.84
CCOCCOCC,0.66
[CH3:8][CH2:7][CH2:6][O:5][CH2:4][C@H:2]([CH3:1])[OH:3],0.62
CC(C)(C)CCO,1.57
CC(C)CCCO,1.78
CCC(C)(C)OC,1.55
COCCN(CCOC)N=O,-0.38
NCCCC[C@@H]([NH3+])C([O-])=O,-2.82
NCCCC[C@H](N)C(O)=O,-3.05
NCCCCCC(O)=O,-2.95
[NH3+]CCCCCC([O-])=O,-1.95
CC(C)(C)NCC(O)=O,-1.77
CC(C)(C)COC(N)=O,0.94
CC(C)(C)C(N)C(O)=O,-1.77
CC(C)OC(=O)N(C)C,1.38
CCC(C)(C)OC(N)=O,0.94
CC(C)C[C@@H]([NH3+])C([O-])=O,-1.57
CC(C)C[C@H](N)C(O)=O,-1.52
[CH3:8][CH2:7][C@H:6]([CH3:9])[C@@H:4]([NH2:5])[C:2]([OH:3])=[O:1],-1.7
CC[C@H](C)[C@@H]([NH3+])C([O-])=O,-1.69
CCC(C)C(N)C(O)=O,-1.72
CCCCCOC(N)=O,1.35
CCCCCC[N+]([O-])=O,2.7
CCCC[C@@H](C(=O)O)N,-1.53
O=C(O)C(N)CCCC,-1.53
C[C@H](N)C(O)=O.CC(C)C[C@H](N)C(O)=O,-0.54
O=C(N(CC)CC)C,0.34
N[C@@H](CCCNC(N)=O)C(O)=O,-3.19
[Cl-].C[S+](C)CC[C@H](N)C(O)=O,0.28
OCC1NCC(O)C(O)C1O,-1.8
OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O,-1.8
NCCN1CCCC1,0.08
C[N+](C)(C)CCOC(N)=O,-3.78
[Br-].C[N+](C)(C)CCOC(N)=O,-3.9
OCCN1CCN(CCO)[Pt]1(Cl)Cl,-2.136
OCCN1C(C)NCC1,-1.93
CN(N=O)CC(C)(C)C,1.34
CCCN(CCC)N=O,1.36
CCCCN(CC)N=O,1.63
CCCCCC(=O)NN,0.48
CN1CCCNCC1,-0.4
OCC(=O)[C@@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O,0.38
CN1CCN(C)CC1,-0.4
CC(C)OP(F)(=O)OC(C)C,1.17
CCC(C)(C)C,3.82
CC(CC)CC,3.6
CCCC(C)C,3.738
[OH:1][CH2:2][C@H:3]([OH:4])[C@H:5]([OH:6])[C@H:7]([OH:8])[C@@H:9]([OH:10])[CH2:11][OH:12],-3.1
CS(=O)(=O)OCCCCOS(C)(=O)=O,-0.52
CCCSCCC,2.84
[CH3:13][CH2:12][O:11][P@@:8]([CH3:9])(=[O:10])[O:7][P@@:4]([CH3:5])(=[O:6])[O:3][CH2:2][CH3:1],-2.12
Brc1cc(Br)cc(Br)c1,4.51
N#Cc1[n]cc[n]c1C#N,0.38
NC1=C(F)C(F)=C(F)C(F)=C1F,1.86
FC1=CC(F)=C(F)C(F)=C1,2.71
FC1=CC(F)=C(F)C=C1F,2.71
Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,4.82
OC1=C(Cl)C(Cl)=C(O)C(Cl)=C1Cl,3.61
Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O,4.29
Oc1c(Cl)c(Cl)cc(Cl)c1Cl,3.88
Oc1c(Cl)c(Cl)c(N(=O)=O)cc1Cl,3.93
[O-][N+](=O)c1cc(Cl)c(Cl)cc1Cl,3.48
[O-][N+](=O)c1c(Cl)cc(Cl)cc1Cl,3.69
[O-][N+](=O)c1ccc(Cl)c(Cl)c1Cl,3.61
Brc1cc(Br)c(Br)cc1Br,5.13
[OH:1][P:2]([OH:4])(=[O:3])[CH2:5][N:6]([CH2:12][CH2:13][N:14]([CH2:15][P:16]([OH:18])([OH:19])=[O:17])[CH2:20][P:21]([OH:23])([OH:24])=[O:22])[CH2:7][P:8]([OH:10])([OH:11])=[O:9],-4.1
NCCNCCNCCN,-2.25
CN(C)P(=O)(N(C)C)N(C)C,0.28
CNCCN(C)CCN,-0.92
CCC[Si](C)(C)C,3.84
BrC1=CC=CC(Br)=C1Br,4.98
OC1=C(Br)C(O)=C(Br)C(Br)=C1,4.37
Oc1c(Br)cc(Br)c(O)c1Br,4.37
COc1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl,3.64
FC(F)(F)C(=O)Nc1n[nH]c(NC(=O)C(F)(F)F)n1,0.62
[O-][N+](=O)c1cc(F)cc(F)c1,2.03
O=C1C(Cl)=CC(=O)C=C1,0.84
ClC1=NC=NC2=C1SC=C2,1.79
c1nc(Cl)c2ccsc2n1,1.79
[O-][N+](=O)c1cc(ccc1Cl)[N+]([O-])=O,2.17
[O-][N+](=O)c1ccc(Cl)cc1[N+]([O-])=O,2.18
CSc1[n]c([n]c([n]1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl,4.42
Cc1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl,3.78
OC1=C(Cl)C=C(Br)C(Cl)=C1,2.42
Clc1cccc([n]1)C(Cl)(Cl)Cl,3.41
Oc1c(Cl)cc(Cl)c(Cl)c1O,3.6
Oc1c(Cl)c(Cl)ccc1Cl,3.77
[O-][N+](=O)c1cc(Cl)c(O)c(Cl)c1,2.94
OC1=C(C=C(Cl)C=C1Cl)N(=O)=O,1.91
[O-][N+](=O)c1cccc(Cl)c1Cl,3.05
[O-][N+](=O)c1ccc(Cl)cc1Cl,3.07
[O-][N+](=O)c1ccc(Br)c(Cl)c1,3.25
CCCC[SiH](C)C,3.57
C[Si](C)(OCC)OCC,0.61
CC(C)SC(C)C,2.84
O=P(SC)(OC)NC(C)(C)C,0.96
CCP(=O)(OCC)OCC,0.66
CCSCCSP(=S)(OC)OC,3.15
[CH3:3][C@@H:2]([OH:1])[CH2:4][NH:5][CH2:6][C@@H:7]([CH3:9])[OH:8],-0.82
CC(O)CNCC(C)O,-0.82
CN(C)C(C)(C)CO,0.29
CC(C)(C)NCCO,0.41
CCN(CC)CCO,0.05
CCCN(C)CCO,0.65
CCCC\N=C(/N)N=C(N)N,-1.2
CCCCN=C(N)N=C(N)N,-1.2
CCCCNC(=N)NC(N)=N,-1.2
CCCCCNNC(N)=O,-0.04
CCCCCNC(=O)NN,-0.04
CC(C)NOC(=O)CNCP(O)(O)=O,-5.4
CC(C)(C)CCN,1.72
CC(C)NC(C)C,1.4
CCN(CC)CC,1.45
CCCCN(C)C,1.7
CCCCCCN,2.06
CC(C)OP(=O)OC(C)C,0.45
CC(C)OP(O)OC(C)C,0.45
CCSCCSP(=O)(OC)OC,1.02
CCNCCNCC,0.21
O=P(SC)(OC)NCC(C)C,0.97
O=P(SC)(OC)NC(C)CC,0.95
O=P(SC)(OC)NCCCC,0.94
O=P(OCCC)(SCCC)N,1.23
[I-].COCC[N+](C)(C)C,-2.62
CN(C)P1(=O)N(C)CCN1C,0.02
CN(C)CCN(C)C,0.3
CCN(CCN)CC,0.21
CCOP(=O)(OCC)OCC,0.8
CCCC[Si](C)C,3.57
[CH3:1][CH2:2][S@:3](=[O:4])[CH2:5][CH2:6][S:7][P:8](=[O:9])([O:10][CH3:11])[O:12][CH3:13],-0.75
CCS(=O)CCSP(=O)(OC)OC,-0.74
O=C(NCCCC(N)C(=O)O)N,-3.19
CN(N=O)C(=O)N(CC)CC,1.11
O=NN1CC(C)NC(C)C1,0.73
COC[C@H](C)NC(=O)CCl,0.61
CCC(=O)O[Pt]1(N[C@@H]2CCCC[C@H]2N1)(OC(C)=O)(OC(=O)CC)OC(=O)CC,-0.341
CC(=O)O[Pt]1(O)(N[C@@H]2CCCC[C@H]2N1)(OC(C)=O)OC(C)=O,-0.503
Cl[Pt]1(Cl)N[C@@H]2CCCC[C@H]2N1,-1.4
Cl[Pt]1(Cl)NC2CCCCC2N1,-1.4
CCCCCC(=O)O[Pt]12(N[C@@H]3CCCC[C@H]3N1)(OC(=O)CCCCC)OC(=O)C(=O)O2,2.0
CCCCCC(=O)O[Pt]12(NC3CCCCC3N1)(OC(=O)CCCCC)OC(=O)C(=O)O2,2.0
CCCCCC(=O)O[Pt]1(Cl)(Cl)(N[C@@H]2CCCC[C@H]2N1)OC(=O)CCCCC,1.924
CCCCC(=O)O[Pt]12(N[C@@H]3CCCC[C@H]3N1)(OC(=O)CCCC)OC(=O)C(=O)O2,0.934
CCCCC(=O)O[Pt]1(Cl)(Cl)(N[C@@H]2CCCC[C@H]2N1)OC(=O)CCCC,1.492
CCCC(=O)O[Pt]12(N[C@@H]3CCCC[C@H]3N1)(OC(=O)CCC)OC(=O)C(=O)O2,0.0
CCC(=O)O[Pt]1(Cl)(Cl)(N[C@@H]2CCCC[C@H]2N1)OC(=O)CC,-0.14
CCC(=O)O[Pt]1(N[C@@H]2CCCC[C@H]2N1)(OC(=O)CC)(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F,1.249
CC(=O)O[Pt]1(N[C@@H]2CCCC[C@H]2N1)(OC(C)=O)(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F,0.158
CC(=O)O[Pt]1(Cl)(Cl)(N[C@@H]2CCCC[C@H]2N1)OC(C)=O,-1.144
N[Pt](O)(O)(O)(O)NC1CCCCC1,-1.7
N[Pt](O)(O)(Cl)(Cl)NC1CCCCC1,-0.88
CCCC(=O)O[Pt](N)(Cl)(Cl)(NC1CCCCC1)OC(=O)CCC,2.146
N[Pt]123(NC4CCCCC4)OC(=O)CC(=O)O1.O=C(CC(=O)O2)O3,-1.0
CCCN(C)CC(F)(F)F,2.18
CCC(=O)O[Pt]1(O)(N[C@@H]2CCCC[C@H]2N1)(OC(=O)CC)OC(=O)CC,-0.417
CC(=O)O[Pt]1(NC2CCCCC2N1)(OC(C)=O)(OC(C)=O)OC(C)=O,-1.59
CC(=O)O[Pt]1(N[C@@H]2CCCC[C@H]2N1)(OC(C)=O)(OC(C)=O)OC(C)=O,-1.59
O=C1CC(=O)O[Pt]2(NC3CCCCC3N2)O1,-1.37
CCCCC(=O)O[Pt]123(Cl)N[C@@H]4CCCC[C@H]4N1.O=C(O2)C(=O)O3,-0.62
CCC(=O)O[Pt]1(N[C@@H]2CCCC[C@H]2N1)(OC(=O)CC)(OC(=O)CC)OC(=O)C(C)(C)C,1.213
CCCCC(=O)O[Pt]1(N[C@@H]2CCCC[C@H]2N1)(OC(=O)CC)(OC(=O)CC)OC(=O)CC,1.243
CC(=O)O[Pt]1(N[C@@H]2CCCC[C@H]2N1)(OC(C)=O)(OC(C)=O)OC(=O)C(C)(C)C,0.049
CCCCC(=O)O[Pt]1(N[C@@H]2CCCC[C@H]2N1)(OC(C)=O)(OC(C)=O)OC(C)=O,0.151
CCCC(=O)O[Pt]123(Cl)N[C@@H]4CCCC[C@H]4N1.O=C(O2)C(=O)O3,-1.252
CCC(=O)O[Pt]1(N[C@@H]2CCCC[C@H]2N1)(OC(C)=O)(OC(C)=O)OC(C)=O,-0.347
O=C1CC(=O)O[Pt]2(N[C@@H]3CCCC[C@H]3N2)O1,-1.37
O=C1O[Pt]2(N[C@H]3CCCC[C@@H]3N2)OC1=O,-1.59
CCC(=O)O[Pt]1(NC2CCCCC2N1)(OC(=O)CC)(OC(=O)CC)OC(=O)CC,0.18
Cl[Pt]123(Cl)N[C@@H]4CCCC[C@H]4N1.O=C(O2)C(=O)O3,-1.54
Cl[Pt]123(Cl)N[C@H]4CCCC[C@@H]4N1.O=C(O2)C(=O)O3,-1.59
CCCCCC(=O)O[Pt]1(N[C@@H]2CCCC[C@H]2N1)(OC(=O)CCCCC)(OC(=O)CCCCC)OC(=O)CCCCC,3.03
CCCCCC(=O)O[Pt]1(NC2CCCCC2N1)(OC(=O)CCCCC)(OC(=O)CCCCC)OC(=O)CCCCC,3.03
CCCCC(=O)O[Pt]1(N[C@@H]2CCCC[C@H]2N1)(OC(=O)CCCC)(OC(=O)CCCC)OC(=O)CCCC,2.54
CCCCC(=O)O[Pt]1(NC2CCCCC2N1)(OC(=O)CCCC)(OC(=O)CCCC)OC(=O)CCCC,2.54
CCCC(=O)O[Pt]1(NC2CCCCC2N1)(OC(=O)CCC)(OC(=O)CCC)OC(=O)CCC,1.54
CCC(=O)O[Pt]1(N[C@@H]2CCCC[C@H]2N1)(OC(=O)CC)(OC(=O)CC)OC(=O)CC,0.18
C(F)(F)(F)CN(CC)CC,1.88
ClCCOCCOCCCl,1.07
CCCCCC(=O)O[Pt]123(Cl)N[C@@H]4CCCC[C@H]4N1.O=C(O2)C(=O)O3,-0.076
[CH3:5][C@@H:2]([CH2:3][Cl:4])[O:1][C@@H:6]([CH3:9])[CH2:7][Cl:8],2.48
O=C1CCC(C)N1C,-0.07
CCN1CCCC1=O,-0.04
CCNc1nc(N)nc(OC)n1,0.89
CC(C)NC1=NC(=O)N=C(N)N1,1.27
CC(C)Nc1nc(N)nc(O)n1,1.27
CCNc1cc(N)[n+]([O-])c(N)[n]1,-0.04
CN(C)c1cc(N)[n+]([O-])c(N)[n]1,0.16
CN(C)C1=CC(=N)N([C](N1)N)[O-],0.16
NCC(=O)NCC(=O)NCC(O)=O,-2.68
CC(C)(N(=O)(=O))C=NOC(=O)NC,0.36
CNC(=O)O\N=C\C(C)(C)[N+]([O-])=O,0.36
CC(=O)N[C@@H](CC(=O)N)C(=O)N,-2.41
NC(=O)CC(NC(=O)C)C(=O)N,-2.41
CC(C)(C)c1[n][n]c(N)o1,0.48
CC(C)Cc1[n][n]c(N)o1,0.4
o1c(N)nnc1C(C)CC,0.62
CCCCc1[n][n]c(N)o1,0.65
CC(C)CCC#N,1.54
O=C1CCCCCN1,-0.19
O=NC1CCCCC1,0.84
ON=C1CCCCC1,0.84
CSC(=S)N1CCOCC1,0.49
C[C@@H](CCl)O[C@H](C)CCl,2.48
[OH:4][C@@H:3]([CH2:2][Br:1])[C@H:5]([OH:6])[C@H:7]([OH:8])[C@@H:9]([OH:10])[CH2:11][Br:12],-0.29
[OH:1][C@H:2]([CH2:3][Br:4])[C@H:5]([OH:6])[C@@H:7]([OH:8])[C@H:9]([OH:10])[CH2:11][Br:12],-0.29
C([C@H]([C@@H]([C@@H]([C@H](CBr)O)O)O)O)Br,-0.29
CC1CCCC1,3.37
CC(C)CC=C,3.37
C1CCCCC1,3.44
S=C1CCCCCN1,0.75
C[C@@H](C(=O)OC)NC(=O)C,-0.57
NC(CCC(O)=O)C=C,-2.16
CC(NC(=O)C)C(=O)OC,-0.57
COC(=O)CCC(=O)CN,-1.2
O=N(=O)C1CCCCC1,1.4
O=C(O)C(NCCC1)C1,-2.31
O=C(O)C(CNCC1)C1,-2.89
OC(=O)C1CCNCC1,-3.05
NC1(CCCC1)C(O)=O,-2.28
C=CC(CC)OC(=O)N,1.09
CC1(C)C(=O)O[Pt]2(N[C@@H]3CCCC[C@H]3N2)OC1=O,-1.523
O[Pt]123(O)N[C@@H]4CCCC[C@H]4N1.O=C(O2)C1(CCC1)C(=O)O3,-1.724
CC(C)NC(=O)C1CN[Pt](Cl)(Cl)N1,-0.46
CCCCC1OC1,1.95
CC(=O)CC(C)(C)O,-0.14
CC(C)COC(C)=O,1.78
COC(=O)CC(C)C,1.82
CCC(C)(C)C(O)=O,1.9
[CH3:6][CH2:5][C@H:4]([CH3:7])[O:3][C:2]([CH3:8])=[O:1],1.72
O=C(OC(CC)C)C,1.72
CCCC(=O)OCC,1.71
CCC(CC)C(O)=O,1.68
CCCCC(=O)OC,1.96
[CH3:7][CH2:6][CH2:5][C@H:4]([CH3:8])[C:2]([OH:3])=[O:1],1.8
CCCC(C)C(O)=O,1.8
CCCCCC(O)=O,1.92
CCCCCC(=O)O[Na],-2.17
OC1CCCCC1,1.23
C[C@@H]1CC[C@H](O1)C,1.34
C[C@@H]1CC[C@@H](O1)C,1.22
CC(C)CC(C)=O,1.31
Cc1[nH]c[n]c1CSCCNC1NC(=O)C(Cc2cc3OCOc3cc2)=CN=1,2.11
CCCCC(C)=O,1.38
CC(=O)OC(C)(C)C,1.76
COC(=O)C(C)(C)C,1.83
C1CC[C@@H]([C@@H](C1)O)O,0.23
[OH:6][CH2:5][C@H:4]1[O:3][C@@H:2]([OH:1])[C@H:11]([OH:12])[C@@H:9]([OH:10])[C@H:7]1[OH:8],-3.24
CC(C)NC(=O)C1CN[Pt](O)(O)(Cl)(Cl)N1,-2.343
NC1CCCCC1,1.49
CN1CCCCC1,1.3
C=CCNCCC,1.33
CCCCCCBr,3.8
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O,-3.24
OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,-2.41
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,-3.24
O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O,-2.08
O[C@@H]1CCCC[C@H]1O,0.08
[CH3:1][O:2][CH2:3][C@@H:4]([CH3:9])[O:5][C:6]([CH3:8])=[O:7],0.56
COCC(C)OC(C)=O,0.56
[CH3:7][C@H:2]1[O:3][C@@H:4]([CH3:6])[O:5][C@H:8]([CH3:9])[O:1]1,0.67
CCOC(=O)CCCO,0.43
CCCCC(O)C(=O)O,0.81
OC(=O)CCC(S)CCS,1.4
[CH3:1][CH2:2][CH2:3][CH2:4][C@H:5]1[CH2:7][O:6]1,1.95
CCC\C=C\CO,1.6
O=C1O[Pt]2(NC3CCCCC3N2)OC(=O)C11CCC1,-0.85
CN(C=O)C(=O)CSP(=S)(OC)OC,1.48
CSCC(NC(C)=O)C(N)=O,-0.6
C1CCC(CC1)/[N+](=N/O)/[O-],1.4
[CH3:7][C@H:6]1[CH2:5][N:4]([CH2:3][C@@H:2]([CH3:1])[O:8]1)[N:9]=[O:10],0.32
CC1CN(CC(C)O1)N=O,0.32
C[C@H]1COC[C@@H](C)N1N=O,0.32
CC(=O)NC(C)(C)C(=O)N,-0.87
CNC(C)C(=O)NC(C)=O,-1.21
CNC(=O)C(C)NC(C)=O,-1.21
CC(C)CC(=O)NC(=O)N,0.45
CCC(C)C(=O)NC(N)=O,0.45
O=NN1CCCCCC1,0.92
CC1=NCCN1CCO,0.04
[CH3:5][C@@H:4]1[CH2:6][CH2:7][CH2:8][CH2:9][N:1]1[N:2]=[O:3],0.71
O=NN1C(C)CCCC1,0.71
[CH3:1][C@H:2]1[CH2:3][CH2:4][CH2:5][N:6]([CH2:7]1)[N:8]=[O:9],0.99
CC1CCCN(C1)N=O,0.99
CC1CCN(CC1)N=O,1.05
O=NN1C(C)CCC1C,0.86
O=C1O[Pt]2(N[C@@H]3CCCC[C@H]3N2)OC(=O)C11CCC1,-0.85
C[C@H](N)C(=O)N[C@@H](C)C(O)=O,-2.0
CC(O)C(NC(C)=O)C(N)=O,-1.57
C[C@H]([C@@H](C(=O)N)NC(=O)C)O,-1.57
O=P(N1CC1)(N1CC1)N1CC1,-0.62
[CH3:5][C@H:4]1[CH2:6][N:7]([CH2:10][C@@H:11]([CH3:12])[N:3]1[N:2]=[O:1])[N:8]=[O:9],0.08
CC1CN(CC(C)N1N=O)N=O,0.08
O=NN1C(C)CN(N=O)C(C)C1,0.15
CCCN\C(NC)=N\C#N,0.42
CCCNC(=NC(#N))NC,0.42
S=P(N1CC1)(N1CC1)N1CC1,0.53
CN(C)C(=S)SSC(=S)N(C)C,1.73
CC(O)C(N)C(=O)NC(C)=O,-1.57
NC(=S)N1CCCCC1,0.73
O=N(=O)OCCCCCCON(=O)=O,3.19
CC(CCCCON(=O)=O)ON(=O)=O,3.25
CC(CCC(C)ON(=O)=O)ON(=O)=O,3.09
CCCCC(CON(=O)=O)ON(=O)=O,3.51
N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O,-5.08
NC(CSSCC(N)C(O)=O)C(O)=O,-5.08
CN(C)NC(=O)CCC(O)=O,-1.5
CC(=O)N1CCC[C@H]1C(=O)N,-1.34
CC(=O)NC(=O)C1CCCN1,-1.34
CC1(SC/C(=N\OC(=O)NC)/S1)C,1.33
CCOC(=O)c1ccc[nH]1,1.73
C1=CC=C(C=C1)NCO,-0.22
OCCc1cccc[n]1,0.12
OCCc1cc[n]cc1,0.1
OCCc1c[n]ccc1,0.12
NC1=CC=CC=C1CO,-0.05
OCc1ccc(N)cc1,-0.22
COc1ccc(N)cc1,0.95
Cc1ccc(O)c(N)c1,1.16
Cc1ccc(O)cc1N,1.16
CCOc1cccc[n]1,1.81
n1cc(OCC)ccc1,1.44
N1CC(O)CNC1=NC2=NC=C(N(=O)=O)S2,0.74
OC1CNC(NC2=NC=C(S2)[N+]([O-])=O)=NC1,0.74
CC1CNC(NC2=NC=C(S2)[N+]([O-])=O)=N1,1.82
CC1CN\C(N1)=N/C1=NC=C(S1)[N+]([O-])=O,1.82
S1C(N(=O)=O)=CN=C1N=C2NC(C)CN2,1.82
CN1CCNC1=NC1=NC=C(S1)N(=O)=O,1.8
CN1CCN=C1Nc1[n]cc([s]1)[N+]([O-])=O,1.8
OCCNC1=NC=NC2=C1NC=N2,-0.18
COC1=C(O)C=C(N)C=C1,0.47
CCOc1ccn(=O)cc1,-0.53
OCC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,2.94
C1=CC(=O)C(O)=CN1CC,-0.4
COc1ccc(cc1)S(N)(=O)=O,0.47
o1cccc1COCC(=O)N,-0.11
NS(=O)(=O)Cc1ccccc1,0.13
CNS(=O)(=O)c1ccccc1,0.92
Cc1ccccc1S(N)(=O)=O,0.84
Cc1cc(ccc1)S(N)(=O)=O,0.85
Cc1ccc(cc1)S(N)(=O)=O,0.82
CS(=O)(=O)Nc1ccccc1,0.95
CS(=O)(=O)c1ccc(N)cc1,-0.12
O=C1CCC2CCC(=O)N12,-1.11
n1c(OC)cccc1OC,2.3
C[n]1cccc1C(=O)OC,1.8
CN(C)C(=O)c1ccco1,0.41
CN(C)C(=O)c1ccoc1,0.24
CC1=C(O)C(=O)C=CN1C,-0.77
N1C=C(C(=O)OC)C=C1C,1.96
o1cccc1C(=O)NCC,0.61
CCNC(=O)c1ccoc1,0.72
CCN1C=CC=C(O)C1=O,0.2
OCCNC1=NC=NC2=C1N=CN2,-0.18
CCNC1=C2N=CN=C2N=CN1,0.92
CCNC1=NC=NC2=C1N=CN2,0.92
NS(=O)(=O)c1ccc2NCNS(=O)(=O)c2c1,-0.52
Cc1cc(cc[n]1)C(=O)NN,-0.37
n1c(C)cncc1NC(=O)C,0.38
n1c(C(=O)N(C)C)cncc1,-0.8
[Cl-].CN1C=C[N+](C=C)=C1\C=N\O,-3.1
NC(N)=Nc1ccccc1,0.53
Nc1ccc(cc1)C(N)=N,-0.37
NCC1=CC=CC=C1,1.09
Cc1cccc(C)[n]1,1.68
Cc1c[n]cc(C)c1,1.78
Cc1ccc(N)cc1,1.39
CCc1cccc[n]1,1.69
CCc1c[n]ccc1,1.66
n(ccc(c1)CC)c1,1.65
Cl.NCC1=CC=CC=C1,-1.96
OCCNC(=O)C(F)(F)Cn1cnc(n1)N(=O)=O,-0.77
OP(O)(=O)C(SC1=CC=C(Cl)C=C1)P(O)(O)=O,-0.6
CCC(O)(\C=C\Cl)C#C,1.8
n1c(Cl)cncc1OCCC,2.71
c1ccccc1NC(=O)NN,0.16
Nc1cc(ccc1)C(=O)NN,-0.86
Nc1ccc(cc1)C(=O)NN,-0.75
NNC(=O)NC1=CC(O)=CC=C1,-0.5
CC1(N=CC(=N1)[N+](=O)[O-])CC(=O)OC,0.17
COC(=O)CN1C(C)=NC=C1N(=O)=O,0.17
COC(=O)C(C)C1=NC(=CN1)[N+]([O-])=O,0.17
CCOC(=O)Cn1ccnc1N(=O)=O,0.33
C1=CN(CC(=O)COC)C(N(=O)=O)=N1,-0.26
c1ncccc1S(=O)(=O)NC(=O)NC,-0.45
n1ccncc1CC(N)C(=O)O,-2.79
NNC(=O)Nc1ccccc1O,0.33
NNC(=O)NC1=CC=C(O)C=C1,-0.55
Nc1ccccc1C(=O)NN,-0.18
O=N(=O)C1=CN=C(C2CC2)N1C,1.0
C[C@@H](C(=O)O)NC1=NC=CN=C1,-2.79
CC(=O)Nc1c[n]cc([n]1)OC,0.82
CC(=O)NC1=NNC(C)=CC1=O,-0.89
CC(=O)NC1=NN=C(C)C=C1O,-0.89
n1c(OCC)cncc1C(=O)N,0.61
COc1cc(cc[n]1)C(=O)NN,-0.1
NC(=O)NNc1ccccc1,0.13
COc1cc(ccc1)S(N)(=O)=O,0.53
s1ccc(N(=O)(=O))c1S(=O)CCC,2.52
s1c(C)c(C)c(N(=O)(=O))c1S(=O)C,2.65
n1ccccc1C(=O)N(C)C,-0.45
COc1ccccc1C(=O)NN,0.25
COc1ccc(cc1)C(=O)NN,0.25
COc1cc(ccc1)C(=O)NN,0.4
COC1=CC2=C(N[Pt](Cl)(Cl)N2)C=C1OC,-0.47
COC1=CC=C2N[Pt](Cl)(Cl)NC2=C1OC,-0.47
NC(=O)CCc1cccc[n]1,-0.27
NC(=O)CCc1ccc[n]c1,-0.26
n1ccc(CCC(=O)N)cc1,-0.25
NC(=O)NCc1ccccc1,0.73
C1CN2C(=O)C=CN=C2CC1,-0.14
CNC(=O)Nc1ccccc1,1.12
Cc1ccccc1C(=O)NN,0.22
Cc1cc(ccc1)C(=O)NN,0.74
Cc1cc(ccc1)NC(N)=O,1.29
Cc1ccc(cc1)C(=O)NN,0.72
CC(=O)Nc1ccc(N)cc1,0.08
CCNC(=O)c1ccc[n]c1,0.31
CN(Cc1ccccc1)N=O,1.55
CN(N)C(=O)c1ccccc1,0.7
Cc1c[n]cc([n]1)C(=O)OCC,0.51
Cc1c[n]c(c[n]1)C(=O)OCC,0.61
CC1=CC(N)=C(C=C1C)[N+]([O-])=O,2.07
CNC(=O)Cn1cccc(O)c1=O,-1.15
c1ccccc1CS(=O)(=O)NC(=O)N,0.24
c1ccccc1CC(=O)NS(=O)(=O)N,0.31
c1ccccc1S(=O)(=O)NC(=O)NC,0.44
Cc1ccc(cc1)S(=O)(=O)N(C)N=O,0.58
CC(=O)NS(=O)(=O)C1=CC=C(N)C=C1,-0.96
CS(=O)(=O)c1cc(ccc1)NC(N)=O,-0.12
CNC(=O)c1ccc(cc1)S(N)(=O)=O,-0.31
O=C1NC(=O)C2(CCCC2)C(=O)N1,0.24
C1(=O)NC(=O)C(C)(CC=C)C(=O)N1,0.36
CN(C)c1ccc(cc1)[N+]([O-])=O,2.27
n1c(OC)cncc1C(=O)OCC,1.2
CCOC1=CC(=C(N)C=C1)N(=O)=O,2.38
CC1(C)CC2=NOS3=C2C(=NO3)C1,1.9
CS(=O)(=O)N\N=C\C1=CC=CC=C1,1.2
CS(=O)(=O)NN=Cc1ccccc1,1.2
OCCNC(=O)c1c[n]ccc1,-0.11
O=C1C(NC)=CC(=O)C(NC)=C1,0.34
CN(C)c1cc(ccc1)[N+]([O-])=O,2.16
NC(=O)N(C)c1ccccc1,0.42
CN(C)C(=O)c1ccc[n]c1,-0.48
C1Sc2sc(S(=O)(=O)N)cc2C(O)C1,0.68
CC1=CC2=C(N[Pt](Cl)(Cl)N2)C=C1C,-0.23
O=P(NC)(OC)Oc1c(Cl)cc(Cl)cc1,2.41
NNC(=O)CNC1=CC(Br)=CC=C1,0.96
ClC(Cl)=C(Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl,6.29
Clc1[nH]c2c([n]1)c(Cl)c(Cl)c(Cl)c2Cl,4.53
CSc1ccccc1N,1.2
CSc1cccc(N)c1,1.45
CN(C)C(=O)c1ccc[s]1,0.75
CN(C)C(=O)c1cc[s]c1,0.55
S1C=CC=C1C(=O)NCC,1.18
S1C=CC(C(=O)NCC)=C1,1.18
OC1Cc2sc(S(=O)(=O)N)cc2S(=O)(=O)C1,-0.7
C1C(O)c2sc(S(=O)(=O)N)cc2S(=O)(=O)C1,-0.59
C1S(=O)(=O)c2sc(S(=O)(=O)N)cc2C(O)C1,-0.35
C1S(=O)(=O)c2sc(S(=O)(=O)N)cc2CC1O,-0.44
C1S(=O)(=O)c2sc(S(=O)(=O)N)cc2CC1,-0.16
c1(S(=O)(=O)N)cc2S(=O)CCC(O)c2s1,-1.01
C1S(=O)c2sc(S(=O)(=O)N)cc2C(O)C1,-0.92
COc1cc(c(N)cc1)S(O)(=O)=O,-3.49
C1C(O)c2sc(S(=O)(=O)N)cc2SC1,0.48
c1ccc(Cl)cc1N=NN(C)C,3.44
CN(C)\N=N\C1=CC(Cl)=CC=C1,3.44
CN(C)N=NC1=CC=CC=C1Cl,3.03
OCCNC(=O)C(F)(F)Cn1c(N(=O)=O)ncc1,-0.52
O=N(=O)C1=NC=CN1C2C(O)C(O)C(CI)O2,0.32
OC(C\C=C\I)CN1C=CN=C1N(=O)=O,0.4
CN(C)/N=N/c1ccccc1I,3.5
CN(C)N=NC1=CC=CC=C1I,3.5
NS(=O)(=O)c1cc(F)c(cc1)S(=O)(=O)CCO,-0.6
NS(=O)(=O)c1cc(F)c(cc1)SCCO,0.72
NC1=NC(=O)N(C=C1F)C1CSC(CO)O1,-0.43
C(F)(F)(F)COCC(O)Cn1c(N(=O)(=O))ncc1,0.52
NC(=O)OC(CC)(C#C)C=CCl,1.71
CN(C)/N=N/c1ccccc1Cl,3.03
CCC(OC(N)=O)(\C=C/Cl)C#C,1.71
CCC(OC(N)=O)(\C=C\Cl)C#C,1.71
COc1cc(OC)c(Cl)cc1N,1.45
CN\1COCN(/C1=N/[N+](=O)[O-])CC2=CN=C(S2)Cl,-0.13
CC1=CSC(Cl)=C1N=C1NCCN1,1.18
Cc1c[s]c(Cl)c1NC1NCCN=1,1.18
NS(=O)(=O)c1c(Cl)cc2NC(C)NS(=O)(=O)c2c1,0.08
CS[C@@H]1[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl,3.75
C[C@]1(O)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl,2.94
O=CNc1ccccc1,1.15
CC(=O)Nc1ccc[n]c1,0.41
COC1=CC=C2N[Pt](Cl)(Cl)NC2=C1,-0.57
NC(=N)C1=CC=CC=C1,0.65
C1=CC=C(C=C1)C(=N)N.Cl,0.65
CC1=CC=C2N[Pt](Cl)(Cl)NC2=C1,-0.06
CCOC(=O)Cn1cnc(N(=O)=O)c1I,0.57
C1(I)=C(N(=O)=O)N(CC(=O)OCC)C=N1,0.93
NNC(=O)NC1=CC=C(I)C=C1,1.24
FCS(=O)(=O)Nc1ccccc1,1.35
CCNC(=O)N1C=C(F)C(=O)NC1=O,0.35
CCNC(=O)NC(=O)N1C=C(F)C1=O,0.35
C1(=O)NC(=O)N(C(=O)N(C)C)C=C1F,-0.37
CC1=CC(F)=CC=C1N,2.51
CNS(=O)(=O)c1ccc(Cl)cc1,1.92
CS(=O)(=O)Nc1ccc(Cl)cc1,1.85
CCOc1cccc(Cl)[n]1,2.55
COc1ccc(N)cc1Cl,1.85
NNC(=O)NC1=CC=CC=C1Cl,0.45
NNC(=O)NC1=CC(Cl)=CC=C1,0.83
c1cc(Cl)ccc1NC(=O)NN,0.87
C[N+]1=CC=CC=C1/C=N/O.CS(=O)(=O)[O-],-3.24
CC(=O)Nc1cccc[n]1,0.61
COC1[C@@H]([C@@H](C([C@@H]([C@@H]1Cl)Cl)Cl)Cl)Cl,3.51
n1cc(C(=O)NC)ccc1,0.0
Nc1ccc(C(O)=O)c(N)c1,-0.31
ONC(=O)Nc1ccccc1,0.41
CNc1ccccc1[N+]([O-])=O,2.18
CNc1ccc(cc1)[N+]([O-])=O,2.04
Cc1c[n]c(c[n]1)C(=O)OC,0.17
Cc1c[n]cc([n]1)C(=O)OC,0.1
Cc1ccc(cc1N)[N+]([O-])=O,1.87
CC1=CC(=C(N)C=C1)[N+]([O-])=O,1.82
n1c(C(=O)OCC)nccc1,-0.31
CCOC(=O)c1c[n]cc[n]1,0.28
CCOC(=O)c1c[n]c[n]c1,0.52
CCOC(=O)c1cc[n][n]c1,0.23
NNC(=O)c1ccccc1,0.19
NC(=O)Nc1ccccc1,0.83
NC(=O)Cc1cccc[n]1,-0.65
NC(=O)Cc1cc[n]cc1,-0.65
NC(=O)Cc1ccc[n]c1,-0.71
Nc1ccccc1C(N)=O,0.35
C[N+]1=C(\C=N\O)C=CC=C1,1.564
CC1=C(N)C=CC(Cl)=C1,2.4
CC1=CC=C(N)C(Cl)=C1,2.58
[Cl:5][C:4]1=[N:3][C:2](=[N:9][C:7]([Cl:8])=[N:6]1)[N:1]1[CH2:10][CH2:11][O:12][CH2:13][CH2:14]1,1.25
NS(=O)(=O)c1c(Br)cc2NCNS(=O)(=O)c2c1,0.08
Cc1cc(O)ccc1[N+]([O-])=O,2.48
Cc1cccc(O)c1[N+]([O-])=O,2.29
Cc1cc(c(O)cc1)[N+]([O-])=O,2.37
c1c(O)ccc(C)c1N(=O)=O,2.18
Cc1ccc(c(O)c1)[N+]([O-])=O,2.31
Cc1ccc(cc1O)[N+]([O-])=O,2.47
COc1ccc(cc1)[N+]([O-])=O,2.03
COc1cc(ccc1)[N+]([O-])=O,2.16
[O-][N+](=O)Cc1ccccc1,1.75
ONC(=O)C1=CC=CC=C1,0.26
NC(=O)Oc1ccccc1,1.08
NC(=O)c1cccc(O)c1,0.39
Cc1ccccc1[N+]([O-])=O,2.3
CC(=O)c1ccn(=O)cc1,-0.93
c1c(N=O)cc(C)c(O)c1,1.71
COC(=O)c1cccc[n]1,0.36
COC(=O)C1=CN=CC=C1,0.8
COC(=O)c1cc[n]cc1,0.87
[OH:2]\[N:1]=[CH:3]/[C:4]1=[CH:9][CH:8]=[CH:7][CH:6]=[CH:5]1,1.75
NC1=CC(O)=C(C=C1)C(O)=O,0.89
NC(=O)c1c(O)cccc1O,0.6
[O-][N+](=O)c1ccc(CO)cc1,1.26
NC(=S)c1ccccc1,1.49
NNC(=O)NC1=CC=CC=C1Br,0.66
NNC(=O)NC1=CC(Br)=CC=C1,0.96
NNC(=O)NC1=CC=C(Br)C=C1,1.0
Cc1cc(N)ccc1Br,2.53
N1C(=O)N(OCCCl)C(=O)C(Br)=C1C,0.3
C1C2C=CC1C=C2,2.67
C1C=CC=CC=C1,2.63
C1C2C3C4C1C4C32,2.9
C1C(=O)c2sc(S(=O)(=O)N)cc2S(=O)(=O)C1,-0.2
[O-][N+](=O)c1cccc(CO)c1,1.21
NS(=O)(=O)c1cc2c([s]1)S(=O)(=O)CCC2=O,-0.04
NS(=O)(=O)c1ccc(cc1)C(O)=O,0.5
CS(=O)(=O)c1cc(ccc1)[N+]([O-])=O,0.5
OC(=O)CCN1C(=O)C=CC1=O,0.04
COc1cc(c(O)cc1)[N+]([O-])=O,2.02
C1C(=O)c2sc(S(=O)(=O)N)cc2SC1,0.91
NS(=O)(=O)c1cc2c(SCCC2=O)[s]1,0.74
[O-][N+](=O)c1ccccc1CO,1.24
NC1=CC([NH3+])=C(C=C1)C([O-])=O,-1.14
NCc1ccc(cc1)[N+]([O-])=O,1.06
NC(=O)Nc1cccc(O)c1,0.36
NC1=NNC(=N1)C1=CC=NC(N)=C1,0.11
COC(=O)C1=C(C)C=CO1,1.51
O(C(=CC1=O)C)C(C)=C1O,0.44
CCOC(=O)c1ccco1,1.52
CCC1OC=CC(=O)C=1O,0.63
CCOC(=O)c1ccoc1,1.78
COc1cc(O)ccc1O,0.47
COC(=O)Cc1ccc[s]1,1.51
COC(=O)Cc1cc[s]c1,1.46
CCOC(=O)c1ccc[s]1,2.33
CCOC(=O)c1cc[s]c1,2.32
Oc1ccccc1CO,0.73
Oc1cccc(CO)c1,0.49
Oc1ccc(CO)cc1,0.25
COc1ccccc1O,1.32
Cc1cc(O)ccc1O,0.91
CC1=CC(=O)C=C(C)O1,0.1
CC1=CC=C(O)C(O)=C1,1.37
C1(C2C3=O)C2CC3C1,0.81
COc1ccccc1,2.11
COC(=O)C1=CC(C)=CO1,1.51
c1cc(O)ccc1S(=O)OC,0.58
CS(=O)(=O)Oc1ccccc1,1.25
CC1[C@@H]([C@@H](C([C@@H]([C@@H]1Cl)Cl)Cl)Cl)Cl,4.04
C[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl,4.04
CC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,4.04
CCNc1nc(SC)nc(n1)C(Cl)(Cl)Cl,3.87
COc1nc(nc(n1)C(Cl)(Cl)Cl)N(C)C,3.33
N1C(=O)N(OCC)C(=O)C(Br)=C1C,0.11
COCC(O)Cn1c(Br)c(Br)nc1N(=O)=O,1.02
C1(C2C3)C2C(Br)C3C1,3.11
C1(CCCC2)=C2SSC1=S,3.1
CC1=CC=C(C=C1)S([O-])(=O)=O,-0.62
CSc1ccccc1,2.74
C1(CCCC2)=C2SSC1=O,2.4
OC1=CC=C(CS)C=C1,1.78
Oc(ccc(SC)c1)c1,1.78
[CH3:1][S@@:2](=[O:3])[C:4]1=[CH:9][CH:8]=[CH:7][CH:6]=[CH:5]1,0.55
C[S@](=O)C1=CC=CC=C1,0.55
CS(=O)c1ccccc1,0.55
O1C=C(O)C(=O)C=C1COC,-0.62
CC1=CC=CC(O)=C1,1.96
c1cnc(N)cc1C2=NN=C(N)N2,0.11
NNC(=O)c1ccc(O)cc1,-0.33
C1=CC(=NC=C1O)C=NNC(=S)N,1.04
CN(C)c1c[n]cc(C#N)[n]1,1.12
NC(=S)Nc1ccccc1,0.71
Nc1ccccc1C(N)=S,0.99
C1=C(NC(=O)N(C1=O)CCO)C(=O)O,-1.48
OCCN1C(=O)NC(=O)C=C1C(O)=O,-1.48
CCCN1C(=O)NC(=O)C(=O)C1=O,0.28
CCOC(=O)C1=CC(=O)NC(=O)N1,0.68
NC(=O)NS(=O)(=O)c1ccccc1,0.28
NC(=O)c1cc(ccc1)S(N)(=O)=O,-0.84
NC(=O)c1ccc(cc1)S(N)(=O)=O,-0.83
n1cc(N(=O)(=O))ccc1S(=O)CC,1.74
O=C1NC(=O)C2(CCC2)C(=O)N1,-0.27
COc1c(N)cccc1[N+]([O-])=O,1.78
COc1ccc(cc1N)[N+]([O-])=O,1.47
COc1cc(c(N)cc1)[N+]([O-])=O,1.94
COC(=O)c1c[n]cc([n]1)OC,0.69
CC1CC2=NOS3=C2C(=NO3)C1,1.5
NNC(=O)c1ccccc1O,0.6
NNC(=O)c1cccc(O)c1,-0.08
CN1C(=O)Nc2[n]c[n](C)c2C1=O,-0.22
CN1C=NC2=C1C(=O)NC(=O)N2C,-0.78
[CH3:1][N:1]1[CH:1]2[N:1]=[CH:1][N:1]=[C:1]2[C:1](=[O:1])[N:1]([CH3:1])[C:1]1=[O:1],-0.04
O=N(=O)c1ccccc1NC(=O)NN,-0.47
NC(=S)NN\C=C1\C=CC(=O)C=N1,1.04
NS(=O)(=O)c1c(N(=O)(=O))cc2NCNS(=O)(=O)c2c1,0.2
COC(=O)\C=C\CN1C=NC(=N1)N(=O)=O,0.09
COC(=O)C=CCn1cnc(n1)N(=O)=O,0.09
CC1COC(N1)=NC1=NC=C(S1)N(=O)=O,1.34
CC1CN\C(O1)=N/C1=NC=C(S1)[N+]([O-])=O,1.34
CC1CN=C(O1)NC2=NC=C(S2)[N+](=O)[O-],1.34
NNC(=O)NC1=CC(=CC=C1)[N+]([O-])=O,-0.13
CN1C2=C(NC=N2)C(=O)N(C)C1=O,-0.02
c1cc(N(=O)=O)ccc1NC(=O)NN,-0.18
CN1C2NC(=O)NC=2C(=O)N(C)C1=O,-0.52
CN1C2=C(NC(=O)N(C)C2=O)NC1=O,-0.22
CN1C2=C(NC1=O)N(C)C(=O)NC2=O,-1.33
CSC1=NCCN1c2ncc(N(=O)(=O))s2,1.78
CCN1C2=C(N=CN2)C(=O)NC1=O,-0.11
CCN1c2[n]c[nH]c2C(=O)NC1=O,-0.11
CN1C2=C(N=CN2)C(=O)N(C)C1=O,-0.04
N1C(=O)NC(=O)C=C1C(=O)OCCC,1.1
CCCCN1C(=O)NC(=O)C(=O)C1=O,0.81
N1C(=O)NC(=O)C=C1C(=O)OC(C)C,0.81
S=P(OC)(OC)Oc1ccccc1,3.03
s1c(CC(=O)N(C)C)ccc1,0.65
s1cc(CC(=O)N(C)C)cc1,0.65
S1C=CC=C1C(=O)NCCC,1.68
S1C=CC(C(=O)NCCC)=C1,1.65
S1C(S(=O)(=O)N)=CC=C1S(=O)(=O)CCOC(=O)C,0.11
NS(=O)(=O)c1ccc(cc1)S(=O)(=O)CCO,-0.85
c1ccccc1N(S(=O)(=O)C)S(=O)(=O)C,0.62
NS(=O)(=O)c1ccc(cc1)SCCO,0.36
s1ccc(N(=O)(=O))c1S(=O)CC(C)C,2.93
NC[C@H](O)C1=CC(O)=C(O)C=C1,-1.24
NCC(O)C1=CC(O)=C(O)C=C1,-1.24
ON1C(=O)C2(CCCC2)CC1=O,-0.26
CC1=C(O)C(=O)C=CN1CCO,-1.1
CN(C)S(=O)(=O)c1ccccc1,1.35
c1ccccc1N(C)S(=O)(=O)C,1.02
Cc1ccc(cc1)S(=O)(=O)NC,1.28
CCc1ccc(cc1)S(N)(=O)=O,1.31
NCC(O)c1ccc(O)cc1,-0.9
o1c(CC(=O)N(C)C)ccc1,0.01
COP(=O)(OC)c1ccccc1,0.95
COP(=O)(Oc1ccccc1)OC,1.22
CC(C)CN1C(=O)NC(=O)C(=O)C1=O,0.76
CP(C)c1ccccc1,2.57
[Cl-].CN1C=C[N+](COCCF)=C1\C=N\O,-2.84
FC(F)(F)COP(=O)(OCC(F)(F)F)N1CCOCC1,2.69
CC[C@H](C)NC(=O)NC(C(F)(F)F)C(F)(F)F,2.84
CCNc1[n]c(Cl)[n]c(NC2CC2)[n]1,2.17
C(CC(=O)O)[C@@H](C(=O)O)NC(=O)N(CCCl)N=O,0.6
OC(=O)C(CCC(=O)O)NC(=O)N(N=O)CCCl,0.6
ClC1C(OC)C(SC)C(Cl)C(Cl)C1Cl,3.3
CO[C@@H]1[C@@H](Cl)[C@H](Cl)[C@@H](OC)[C@H](Cl)[C@H]1Cl,3.15
COC1C(Cl)C(Cl)C(OC)C(Cl)C1Cl,3.15
CC1C(Cl)C(Cl)C(C)C(Cl)C1Cl,4.4
[Cl-].CN1C=C[N+](COCCBr)=C1\C=N\O,-2.3
[CH2:7]=[CH:6][C@H:5]1[CH2:4][CH2:3][CH:2]=[CH:1][CH2:8]1,3.93
C=CC1CC=CCC1,3.93
C1C\C=C/CC\C=C/1,3.16
C1CC=CCCC=C1,3.16
C[Si](C)C1=CC=CC=C1,3.99
CC(C)n1cccc(O)c1=O,0.79
C1=CC(=O)C(O)=CN1C(C)C,-0.02
NC(=O)OC(CC)(C=C)C#C,1.09
CC1=C(O)C(=O)C=CN1CC,-0.31
C1=CC(=NNC(=N)N)C=CC1=NNC(=O)N,1.56
NC(N)=NNC1=CC=C(C=C1)\N=N\C(N)=O,1.56
n1c(N(=O)=O)ncn1CC(=O)N2CCOCC2,-0.96
OCCN1CCN\C1=N/C1=NC=C(S1)[N+]([O-])=O,1.23
OCCN1CCNC1=NC1=NC=C(S1)N(=O)=O,1.23
[NH2:3][C:2]1=[N:1][C:16]2=[C:7]([N:8]=[CH:9][N:10]2[CH2:11][O:12][CH2:13][CH2:14][OH:15])[C:5]([OH:6])=[N:4]1,0.02
CC1CN(C)C(NC2=NC=C(S2)[N+]([O-])=O)=N1,1.95
CC1CN(C)\C(N1)=N\C1=NC=C(S1)[N+]([O-])=O,1.95
S1C(N(=O)=O)=CN=C1N=C2N(C)CC(C)N2,1.95
CC1CN\C(=N/C2=NC=C(S2)[N+]([O-])=O)N1C,2.02
S1C(N(=O)=O)=CN=C1N=C2N(C)C(C)CN2,2.02
CC1CN=C(NC2=NC=C(S2)[N+]([O-])=O)N1C,2.02
CCN1CCNC1=NC1=NC=C(S1)N(=O)=O,2.28
CCN1CCN=C1Nc1[n]cc([s]1)[N+]([O-])=O,2.28
CN1CCN(C)C1=Nc1[n]cc([s]1)[N+]([O-])=O,0.95
OCCOCN1c2nc(N)ncc2N=C1,-1.08
CN1C(=C2C(=NC1=O)N(C=N2)COC)N,-1.22
CN1C(=N)c2[n]c[n](COC)c2NC1=O,-1.22
NC(N)=NNC1=CC=C(C=C1)\N=N\C(N)=S,1.23
C1=CC(=CC=C1NN=C(N)N)N=NC(=S)N,1.23
"NC(=S)NN=C1C=CC(C=C1)=NNC(N)=N |c:4,6,9,t:11|",1.23
OCCc1ccc(N)cc1,0.1
CN1C=CC(=O)C(O)=C1CC,-0.2
Cc1c[nH]cc1C(=O)OCC,2.14
CCCNC(=O)C1=CC=CO1,1.1
CCCN1C=CC=C(O)C1=O,0.69
CCCNC(=O)C1=COC=C1,1.2
C1=CC(=O)C(O)=CN1CCC,-0.17
COCNC1=CC=C(O)C=C1,0.48
COc1ccc(cc1N)OC,1.2
OCCNc1ccccc1,0.82
CCOc1ccc(N)cc1,1.24
OCCCc1cccc[n]1,0.58
OCCCc1cc[n]cc1,0.58
OCCCc1c[n]ccc1,0.6
CN(C)c1cccc(O)c1,1.56
Cc1cc(ccc1N)OC,1.23
Cc1ccc(OC)c(N)c1,1.74
CC(N)C1=CC=C(O)C=C1,1.96
n1c(OCCC)cccc1,2.38
CC1=CC(=C(C=C1C)N)N.[Cl-].[Cl-].[Pt+2],-0.23
c1ncccc1CN(C)C,0.49
CCNCc1c[n]ccc1,0.76
CCCCOC1C(=O)NC(=O)NC1=[N+]=N,-0.55
NC(=O)C1=NN(C=N1)C1OC(CO)C(O)C1O,-1.85
C1=CN=C(N(=O)=O)N1CC(=O)NCC(O)CO,-1.85
OCC(O)CC(O)NC1=NC=C(N=C1)[N+]([O-])=O,-0.89
OCC(O)C(CO)Nc1cnc(cn1)N(=O)=O,-0.89
O=C1N=C(N)N=CN1C2CC(O)C(CO)O2,-1.89
OCCNC(=O)CCn1ccnc1N(=O)=O,-1.08
OCCCNC(=O)Cn1ccnc1N(=O)=O,-1.27
COC(=O)NCCn1c(C)ncc1N(=O)=O,0.02
CC(C(=O)NCCO)[n]1cc[n]c1[N+]([O-])=O,-1.16
CC(CO)NC(=O)Cn1ccnc1N(=O)=O,-1.02
CCOC(=O)CCCn1cnc(n1)N(=O)=O,0.42
COCCNC(=O)Cn1ccnc1N(=O)=O,-0.77
Cc1[n]cc([n]1CCNC(=S)OC)[N+]([O-])=O,1.15
CNC(=S)OCCn1c(C)ncc1N(=O)=O,1.12
O=C(N1CCOCC1)CNC(C=N#N)=O,-0.47
N=[N+]=CC(=O)NCC(=O)N1CCOCC1,-0.47
CC(=O)NCCn1c(C)ncc1N(=O)(=O),-0.47
CCCNC(=O)C1=NNC(C)=C1N(=O)=O,0.65
N1N=C(C)C(N(=O)=O)=C1C(=O)NCCC,0.65
[NH2:15][C:13](=[O:14])[C:12]1=[N:11][N:10]([CH:17]=[N:16]1)[C@H:9]1[O:8][C@@H:5]([CH2:6][OH:7])[C@@H:3]([OH:4])[C@@H:1]1[OH:2],-1.85
NC(=O)C1=NN(C=N1)[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,-2.6
NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,-1.85
CCCCCC1=CSSC1=S,4.06
n1c(SC(F)F)nc(NCCC)nc1NC,3.28
n1c(SC(F)F)nc(NCC)nc1NCC,3.28
[Br-].C[N+](C)(C)CC1=CC=C(Cl)O1,-1.72
[Br-].C[N+](C)(C)CC1=CC=C(Br)O1,-1.8
C[SiH](C)c1ccccc1,3.99
CCC1=C(CCC)SSC1=S,3.76
OC(=O)C1CCCCC1C(O)=O,1.01
O1C(CO)C(O)C(O)C1N2C(=O)N=C(N)N=C2,-2.17
CCOC(=O)\C=C\C(=O)OCC,2.12
[CH2:10]1[O:1][C@@H:2]1[C@H:3]1[CH2:9][CH2:8][C@H:7]2[O:6][C@H:5]2[CH2:4]1,0.44
C1C2OC2CCC1C1CO1,0.44
O(C1CC(C=C)CC2)C12,2.08
[CH3:1][O:2][P:3](=[S:4])([O:5][CH3:6])[O:7][C:8]1=[CH:13][CH:12]=[C:11]([NH2:14])[CH:10]=[CH:9]1,2.6
Nc1[n]c2c([n]c[n]2COCCO)c(N)[n]1,-1.06
NC1=NC(=O)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,-3.5
C1=NC(=NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)N,-2.17
CCCCOC1C(=O)NC(=O)NC1=N#N,-0.55
CN1C(=O)N(C)C(N)=C(N(C)C=O)C1=O,-1.32
Cc1[n]cc[n]c1CCC,1.57
c1cc(N=NN(C)C)ccc1S(=O)(=O)N,1.06
CCOc1c[n]cc([n]1)OCC,2.55
COc1[n]oc2CCN(C)Cc21,0.4
CC1=NC=C(C(=C1O)CN)CO.Cl.Cl,-1.3
COC1=C(C=C(C(=C1)N)N)OC.Cl[Pt]Cl,-0.47
Cc1[n]cc[n]c1OC(C)C,2.24
CC1=CC(=O)N=C(N1)C(C)C,0.55
CC(C)C1=NC(C)=CC(O)=N1,0.55
CC1=CC(=O)NC(=N1)C(C)C,0.55
C[n]1cccc1C(=O)NCC,1.09
Cc1c[n]cc([n]1)OCCC,2.29
CCCNC(=O)C1=CC=CN1,1.25
CCCCOc1ccc[n][n]1,1.8
N#CCCCCCCC#N,0.59
NCCCc1cccc[n]1,0.49
NCCCc1c[n]ccc1,0.44
NCCCc1cc[n]cc1,0.4
CNCCC1=CC=CC=N1,0.68
Cc1[n]c(C)c(C)[n]c1C,1.28
CCc1[n]cc[n]c1CC,1.51
CC1=C(O)C(CN)=C(CO)C=N1,-1.3
CC1=C(O)C(=O)C=CN1CCN,-1.55
CN(C)S(=O)(=O)c1ccc(N)cc1,0.67
Nc1cc(S(=O)(=O)N)ccc1S(=O)(=O)CCO,-0.6
CN(C)\N=N\C1=CC=C(C=C1)S(N)(=O)=O,1.06
CC(=O)NC(=O)C(N)CC1=CNC=N1,-1.7
CC(=O)N[C@@H](CC1=CN=CN1)C(=O)N,-1.7
CC(=O)NC(CC1=CN=CN1)C(N)=O,-1.7
CC(=O)NC(CC1=CNC=N1)C(N)=O,-1.7
CC(C)(C#N)/N=N/C(C)(C)C#N,1.1
CC(C)(N=NC(C)(C)C#N)C#N,1.1
n1cccnc1N2CCNCC2,0.49
CS(=O)(=O)Nc1cc(ccc1)NS(C)(=O)=O,0.07
CN(C)S(=O)(=O)NC1=CC=CC=C1,1.67
N1C(=O)NC(=O)C(C(C)(C)C)C1=O,0.28
N1C(=O)NC(=O)C(C)(C(C)C)C1=O,0.54
CCC1(CC)C(=O)NC(=O)NC1=O,0.65
N1C(=O)N(OCCC)C(=O)C=C1C,0.3
CCCCC1C(=O)NC(=O)NC1=O,0.77
NS(=O)(=O)NCCc1ccccc1,0.81
CCC1(CC)C(=O)NC(=S)NC1=O,1.5
NS(=O)(=O)c1ccc(N(C)C)cc1,0.76
OCCCNC1=C2N=CN=C2N=CN1,0.11
OCCCNC1=NC=NC2=C1N=CN2,0.11
COCCNC1=C2N=CN=C2N=CN1,0.42
CC1=C(C)N=C2C(N)=NN=C(N)C2=N1,1.14
Cc1cccc(c1)OC,2.66
CC1=CC=CC=C1CO,1.58
Cc1cc(CO)ccc1,1.6
Cc1ccc(CO)cc1,1.58
C[C@@H](O)C1=CC=CC=C1,1.42
C[C@H](O)C1=CC=CC=C1,1.42
CC(O)C1=CC=CC=C1,1.42
Cc1cccc(C)c1O,2.36
Cc1cc(O)cc(C)c1,2.35
Cc1cc(O)ccc1C,2.23
Cc1cc(O)c(C)cc1,2.33
CCOc1ccccc1,2.51
CCc1ccccc1O,2.47
CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O,-1.2
COP(=O)(Oc1ccc(cc1)[N+]([O-])=O)OC,1.33
COP(=S)(Oc1ccc(cc1)[N+]([O-])=O)OC,2.86
N1C=NC(N=NN(C)CC#C)=C1C(=O)N,0.33
CN(CC#C)\N=N\C1=C(NC=N1)C(N)=O,0.33
CN(CC#C)N=NC1=NC=NC1C(N)=O,0.33
Cc1ccccc1OC,2.74
OCCC1=CC=CC=C1,1.36
COc1ccc(CO)cc1,1.1
S1C=C(C(=O)OCCC)C=C1,3.03
COc1cccc(c1)S(=O)(=O)C,0.76
COC1=CC=C(C=C1)S(C)(=O)=O,0.76
CC1=C(C)C(O)=C(C)C(=O)O1,0.36
CC1=CC(=O)C(O)=C(CC)O1,1.07
CCCOC(=O)c1cocc1,2.36
COc1cccc(OC)c1O,1.15
s1c(C(=O)C)ccc1S(=O)CC,1.31
S1C(C(=O)OCCC)=CC=C1,3.01
COc1ccccc1OC,1.6
COc1ccccc1CO,1.13
COc1cc(ccc1)OC,2.21
COC1=CC(O)=CC(C)=C1,0.9
COC1=C(O)C=CC(C)=C1,1.2
Cc1ccc(O)c(CO)c1,0.97
c1c(O)c(C)c(C)c(O)c1,1.36
Cc1cc(O)cc(C)c1O,1.0
CCOc1ccc(O)cc1,1.81
CCOc1cccc(O)c1,1.98
CN(CC#C)N\N=C1/N=CN=C1C(N)=O,0.33
c1c(NC)nccc1C2=NNC(N)=N2,0.69
COc1c(OC)c(O)ccc1O,0.61
CNC1=CC(=CC=N1)C1=NC(N)=NN1,0.69
CN(C)N=Nc1ccc(cc1)N(=O)=O,3.25
CN1C=NC2=C1C(=O)N(C)C(=O)N2C,-0.07
c1ccccc1C=NNC(=O)NN,0.81
NNC(=O)N\N=C\C1=CC=CC=C1,0.81
CN\N=N\C1=CC=C(C=C1)C(N)=O,0.47
CNN=Nc1ccc(cc1)C(=O)N,0.47
[Cl-].CN1C=C[N+](CCC#N)=C1\C=N\O,-3.3
c1ccccc1C=NNC(=N)N,1.18
NC(N)=N\N=C\C1=CC=CC=C1,1.18
NC(=N)N\N=C\C1=CC=CC=C1,1.18
CNC(=S)Nc1ccccc1,0.85
CCC1=NC=CC(=C1)C(N)=S,0.5
CN(C(N)=S)c1ccccc1,0.85
NC(=O)Nc1cc(SC)ccc1,1.57
CS(=O)(=O)N(c1ccccc1N(=O)=O)S(=O)(=O)C,0.81
NS(=O)(=O)c1cc(c(cc1)SCCO)[N+]([O-])=O,0.38
COC(=O)NS(=O)(=O)c1ccc(N)cc1,-0.27
N[C@@H](CN1C=CC(=O)C(O)=C1)C(O)=O,-2.5
CN(C)\N=N\C1=CC=C(C=C1)N(=O)=O,3.25
c1ccc(N(=O)(=O))cc1N=NN(C)C,2.75
CN(C)\N=N\C1=CC(=CC=C1)[N+]([O-])=O,2.75
CC1=NNC(C(=O)NC2CC2)=C1N(=O)=O,0.25
CNC1=NC=CC(=C1)C1=NN=C(N)N1,0.69
OCCN1CCO\C1=N/C1=NC=C(S1)[N+]([O-])=O,0.43
C1CO/C(=N/C2=NC=C(S2)[N+](=O)[O-])/N1CCO,0.43
OCCN1CCOC1=Nc2sc(N(=O)(=O))cn2,0.43
OCCN1CCS\C1=N/C1=NC=C(S1)[N+]([O-])=O,1.28
C1CS/C(=N/C2=NC=C(S2)[N+](=O)[O-])/N1CCO,1.28
OCCN1CCSC1=Nc2sc(N(=O)(=O))cn2,1.28
Cc1[nH]nc(C(=O)NC2CC2)c1N(=O)=O,0.25
CN1C(=O)C2=C(NC(=O)N2C)N(C)C1=O,-0.37
C/[N+](=N/NC1=CC=C(C=C1)C(=O)N)/[O-],-0.22
NC(=O)Nc1cc(ccc1)NC(N)=O,0.58
c1cnc(NC(=O)C)cc1C(=O)NN,-1.25
CN1C(=O)N(CC)c2[n]c[nH]c2C1=O,0.52
CCN1C2=C(N=CN2)C(=O)N(C)C1=O,0.52
CCCN1C2=C(NC=N2)C(=O)NC1=O,0.33
CCCN1C2=C(N=CN2)C(=O)NC1=O,0.33
c1cc(C(=O)N)ccc1N=NN(C)O,-0.22
CN(O)\N=N\C1=CC=C(C=C1)C(N)=O,-0.22
COc1cc(O)cc(OC)c1O,0.17
O1C=C(O)C(=O)C=C1COCC,-0.38
COCCNC1=NC=NC2=C1N=CN2,0.42
NCCC1=CC=CC=C1,1.41
c1ncccc1S(=O)(=O)N(C)C(=O)NC,0.42
c1cnc(OCC)cc1C(=O)NN,0.48
c1(OC)ccccc1NC(=O)NN,-0.15
c1cc(OC)ccc1NC(=O)NN,0.17
COC1=CC(NC(=O)NN)=CC=C1,0.17
COC(=O)c1c[n]cc([n]1)N(C)C,0.9
[Cl-].CN1C=C[N+](CC(C)=O)=C1\C=N\O,-2.7
NC(=O)NNCC1=CC=CC=C1,-0.22
NNC(=O)NCc1ccccc1,-0.22
CC1=CC=CC=C1NC(=O)NN,0.36
c1c(C)cccc1NC(=O)NN,0.68
c1cc(C)ccc1NC(=O)NN,0.69
C=CC(=O)NCCC1=CNC=N1,-0.21
C=CC(=O)NCCc1c[n]c[nH]1,-0.21
NNC(=O)c1ccnc(CC)c1,0.12
CN(C)N=N(=O)c1ccccc1,1.8
[CH3:1][N:2]([CH3:3])\[N:4]=[N:5]/[C:6]1=[CH:11][CH:10]=[CH:9][CH:8]=[CH:7]1,2.59
CN(C)\N=N\C1=CC=CC=C1,2.59
CN(C)N=Nc1ccccc1,2.59
NC1=NC(=O)N(C=C1)C1CSC(CO)O1,-0.93
NC1C=CN([C@H]2CS[C@@H](CO)O2)C(=O)N=1,-0.93
CC(=O)OCC[n]1c(c[n]c1C)[N+]([O-])=O,0.3
C1=CN(C(=N1)[N+](=O)[O-])[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,-1.15
CC(C)NC1=C2N=CN=C2N=CN1,1.38
CC(C)NC1=NC=NC2=C1N=CN2,1.38
CCCNC1=C2N=CN=C2N=CN1,1.44
CCCNC1=NC=NC2=C1N=CN2,1.44
n1cnc2n(CCC)cnc2c1N,0.74
CCCN1C=NC2=C1NC=NC2=N,0.74
CNC(=S)NNc1ccccc1,1.17
N(=O)(=O)c1nccn1C2OC(CO)C(O)C2O,-1.15
OCC=CCOCn1ccnc1N(=O)=O,-0.28
C1=C[N+](=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)[O-],-2.43
C1=CN(=O)=NC(=O)N1C2C(O)C(O)C(CO)O2,-2.43
C1=NN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,-2.14
OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)N1N=CC(=O)NC1=O,-2.14
OCC1OC(C(O)C1O)N2N=CC(=O)NC2=O,-2.14
CC(=O)OCC(O)Cn1ccnc1N(=O)=O,-0.37
NS(=O)(=O)c1c(C)cc2NCNS(=O)(=O)c2c1,-0.22
OC\C=C\COCN1C=CN=C1N(=O)=O,-0.28
O=P(NC)(OC)Oc1ccc(N(=O)(=O))cc1,1.27
CNCc1ccccc1,1.52
c1c(O)c(O)ccc1C(O)CO,-1.01
CN(C)c1ccccc1,2.31
O=P(NC)(OC)Oc1c(Cl)cccc1,1.61
O=P(NC)(OC)Oc1ccc(Cl)cc1,1.85
O=C1NC(=O)CCC1NC(=O)N(N=O)CCCl,0.37
C1(=O)NC(=O)C(Cl)(C(C)(C)C)C(=O)N1,0.82
CCOC1[C@@H]([C@@H](C([C@@H]([C@@H]1Cl)Cl)Cl)Cl)Cl,3.97
OC[C@@H](O)[C@H]1O[C@@H]2O[C@@H](O[C@@H]2[C@H]1O)C(Cl)(Cl)Cl,1.02
[OH:10][CH2:9][C@@H:7]([OH:8])[C@@H:4]1[O:3][C@H:2]2[O:1][C@H:13]([O:12][C@H:11]2[C@H:5]1[OH:6])[C:14]([Cl:15])([Cl:16])[Cl:17],1.02
OCC(O)C1OC2OC(OC2C1O)C(Cl)(Cl)Cl,1.02
C(Cl)(Cl)(Cl)c1nc(C)nc(NCCC)n1,3.29
ClCCN(CCCl)C1=CNC(=O)NC1=O,1.2
N1C(=O)N(OC(C)C)C(=O)C(Br)=C1C,0.45
N1C(=O)N(OCCC)C(=O)C(Br)=C1C,0.76
CC(C)N1C(=O)NC(C)=C(Br)C1=O,0.45
C1(CCCCC2)=C2SSC1=S,3.27
CCSc1ccccc1,3.2
[OH:3][C:2](=[O:1])[CH:4]1[C@H:13]2[CH2:12][CH2:11][C@H:9]([O:10]2)[C@@H:5]1[C:6]([OH:8])=[O:7],1.91
S1CCSC1=C(C(=O)OC)C(=O)OC,1.51
OCCSCc1cc(=O)c(O)co1,-0.69
C1=NC(N(=O)=O)=NN1CC(F)(F)C(=S)NCCOC,0.66
CSCCNC(=O)C(F)(F)Cn1cnc(n1)N(=O)=O,0.41
COCCNC(=O)C(F)(F)Cn1cnc(n1)N(=O)=O,-0.15
CC1=CC(N)=CC(C)=C1,1.83
Cc1ccccc1NC,2.16
Cc1cccc(c1)NC,2.19
Cc1ccc(cc1)NC,2.15
Cc1ccc(CN)cc1,1.46
C[C@@H]([NH3+])C1=CC=CC=C1,-0.86
Cc1cc(C)[n]c(C)c1,1.88
Cc1c(ccc(n1)C)C,2.05
Cc1cccc(C)c1N,1.84
Cc1cc(C)c(N)cc1,1.68
CC(O)CNC(=O)C(F)(F)Cn1cnc(n1)N(=O)=O,-0.47
Cc1cc(N)ccc1C,1.84
CCNc1ccccc1,2.16
CCC1=CC=CC(N)=C1,1.85
CCCc1cc[n]cc1,2.1
C1CN(CCN1)C2=NC=C(C=N2)F,0.97
n1c(F)ccnc1N2CCNCC2,0.97
[Cl-].CN1C=C[N+](CCNS(=O)(=O)C(F)(F)F)=C1C=NO,-1.2
OCCCNC(=O)C(F)(F)Cn1cnc(n1)N(=O)=O,-0.63
O=NCC1=CC=CC=C1,1.85
NC(=O)c1ccccc1,0.64
CNC(=O)O\N=C1\CSC(C)(C)S1,1.33
OC(=O)C1=C(Cl)C(Cl)=CC=C1Cl,4.34
CC1=C(Br)C(Br)=C(Br)C(Br)=C1Br,5.43
[O-][N+](=O)c1cc(cc(c1Cl)[N+]([O-])=O)C(F)(F)F,2.5
[Cl:13][C:1]1=[C:2]([Cl:10])[C@:3]2([Cl:9])[CH:7]=[CH:8][C@@:11]1([Cl:12])[C:4]2([Cl:5])[Cl:6],5.28
C[Si](C)(C)CCCC,4.2
[I-].CCOCC[N+](C)(C)C,-2.22
CC[N+](C)(CC)CC,-2.13
[I-].CC[N+](C)(CC)CC,-2.13
[I-].CCCC[N+](C)(C)C,-2.6
CC(C)C(C)P(C)(C)=O,1.08
CCS(=O)(=O)CSP(=O)(OCC)OCC,1.98
CCS(=O)(=O)CSP(=S)(OCC)OCC,1.99
CCS(=O)CSP(=O)(OCC)OCC,1.78
[CH3:11][CH2:10][O:9][P:2](=[S:1])([O:12][CH2:13][CH3:14])[S:3][CH2:4][S@@:5](=[O:6])[CH2:7][CH3:8],1.78
CCS(=O)CSP(=S)(OCC)OCC,1.78
CCSCSP(=O)(OCC)OCC,2.07
CP(=O)(OC(C)C)OC(C)C,1.03
O=P(OCC)(SCCSCC)C,1.48
CP(=S)(OCCC)OCCC,3.26
CNC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO,-1.31
N#Cc1c(Cl)cccc1Cl,2.74
Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,5.62
CN1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O,-2.4
COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,5.45
BrC1=CC=CC(=C1)N(=O)=NC#N,2.56
N#C/N=[N+](\[O-])/c1ccc(Br)cc1,2.5
BrC1=CC=C(C=C1)N(=O)=NC#N,2.5
[H]C1=C([H])C(C#N)=C([H])C([H])=C1Br,2.42
C1=CC(=C(C=C1F)C(=O)O)Br,2.21
C1=CC(=C(C=C1C(=O)O)Br)F,3.56
C1=CC(=C(C=C1Br)C(=O)O)F,3.43
C1=CC(=C(C=C1Br)F)C(=O)O,2.67
C1=CC(=C(C=C1Br)C(=O)O)Cl,3.16
OC(=O)c1c(Br)cccc1Br,3.58
O=Cc1cc(Br)ccc1Br,3.35
N#Cc1cc[n]cc1C#N,0.24
CS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F,1.11
C1(C(F)(F)F)(C(F)(F)F)NC(C(F)(F)F)(C(F)(F)F)N=C1N,3.35
Cc1[n]c(C#N)c(C#N)[n]c1Cl,1.29
s1c(C(#N))c(Cl)c(C(#N))c1S(=O)C,2.15
[O-][N+](=O)c1cc(cc(c1Cl)[N+]([O-])=O)C(O)=O,2.5
[O-][N+](=O)c1ccc(Cl)cc1C(F)(F)F,3.2
[Cl:4][C@H:3]1[CH2:5][C@@:6]2([Cl:7])[C:11]([Cl:12])=[C:13]([Cl:14])[C@:2]1([Cl:1])[C:8]2([Cl:9])[Cl:10],5.28
CCCCNC(C)CO,1.19
CCCCNCC(C)O,1.22
CCCCCN=C(N)N=C(N)N,-1.02
CCCCCNC(=N)NC(N)=N,-1.02
CCCC(C)(C)CO,2.39
CCCCC(C)(C)O,1.84
[CH3:1][CH2:2][CH2:3][CH2:4][C@H:5]([OH:6])[CH2:7][CH3:8],2.24
[CH3:8][CH2:7][CH2:6][CH2:5][CH2:4][C@H:2]([CH3:1])[OH:3],2.31
CCCCCC(C)O,2.31
C[N+](C)(C)CC1CSCO1,-2.7
[I-].C[N+](C)(C)CC1CSCO1,-2.7
[Br-].C[N+](C)(C)CC1CSCO1,-2.7
[Br-].C[N+](C)(C)CC1OCCO1,-3.03
[Br-].C[N+](C)(C)CC1COCO1,-3.03
CC(=O)OCC[N+](C)(C)C.[Br-],-3.61
CCCN(CCCC)N=O,2.09
CCCCCCC(=O)NN,0.97
C[N+]1(C)CCCCC1,-2.82
[Cl-].C[N+]1(C)CCCCC1,-2.82
[CH3:1][C@H:2]([O:3][P@:4]([CH3:5])([F:6])=[O:7])[C:8]([CH3:9])([CH3:10])[CH3:11],1.78
CC(OP(C)(=O)F)C(C)(C)C,1.78
CCCCC(C)C,4.267
CC1(C)C[C@](C)(O)[P@](C)(=O)O1,0.71
CCCC(O)C(C)C,2.19
CCCC(C)(O)CC,1.87
CCC(O)(CC)CC,1.87
CCCCCCCN,2.57
NNC(=O)NCCCCCC,0.46
CC(C)NC(C)(C)C,1.56
CCCN[C@H](C)CC,1.91
CCCNC(C)CC,1.91
CCCNCC(C)C,2.07
CCCNCCCC,2.12
CCCCC(C)CN,2.4
CCCCCC(C)N,2.4
[CH3:10][O:9][CH2:8][C@@H:6]([CH3:7])[O:5][CH2:4][C@@H:2]([CH3:1])[OH:3],-0.06
CC(C)C(O)C(C)C,2.31
CCOC(OCC)OCC,1.2
CC(C)(C)CCCO,2.39
CC(C)CC(C)(C)O,1.67
CC(C)CC(C)CO,2.19
CC(C)CCC(C)O,2.19
CCC(C)(O)C(C)C,1.67
CCC(O)C(C)(C)C,2.27
CCC(C)C(C)(C)O,2.27
N#C/N=[N+](\[O-])/c1cccc(Br)c1,2.56
S=C=Nc1ccc(Br)cc1,4.03
S=C=Nc1cccc(Br)c1,4.12
FC1=CC=CC(=C1)N(=O)=NC#N,1.85
[O-][N+](=O)C1=CC(=C2NN=CC2=C1)N(=O)=O,1.6
[O-][N+](=O)C1=CC2=CNN=C2C(=C1)[N+]([O-])=O,1.6
N#C/N=[N+](\[O-])/c1cc(ccc1)[N+]([O-])=O,1.45
O=N(=O)C1=CC=CC(=C1)N(=O)=NC#N,1.45
N#C/N=[N+](\[O-])/c1ccc(cc1)[N+]([O-])=O,1.51
[O-][N+](=O)C1=CC=C(C=C1)N(=O)=NC#N,1.51
s1c(C(#N))cc(C(#N))c1S(=O)C,1.31
[O-][N+](=O)c1cc(cc(c1O)C(O)=O)[N+]([O-])=O,1.71
[O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)C(O)=O,1.55
C1=COC(=C1)C=C(C#N)[N+](=O)[O-],1.05
O=N(=O)C1=CC=C(O1)\C=C\C#N,1.05
c1cc(N(=O)(=O))oc1C=CC(#N),1.05
[O-][N+](=O)c1cc2c[n]oc2cc1,1.46
[O-][N+](=O)c1ccc(cc1)N=C=S,3.62
N#Cc1cc(ccc1)[N+]([O-])=O,1.17
N#Cc1ccc(cc1)[N+]([O-])=O,1.19
S=C=Nc1ccc(I)cc1,4.22
Oc1c(I)cc(I)cc1C(O)=O,4.56
[F:1][C:2]1=[CH:10][CH:9]=[C:5]([CH:4]=[CH:3]1)[N:6]=[C:7]=[S:8],3.28
O=C1SSc2ccccc21,2.73
S=C1SSc2ccccc21,3.57
NC(=O)c1c(Br)cccc1Br,1.0
OC(=O)c1ccc(Br)cc1,2.86
Nc1nnnn1c2ccc(Cl)cc2Cl,1.62
Nc1nnnn1c2cc(Cl)ccc2Cl,1.61
ClC(Cl)=Nc1ccccc1,2.54
C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F,2.2
OC(=O)c1cc(O)c(Br)c(O)c1,1.75
OC(=O)C1=C(Br)C=CC=C1O,3.23
OC(=O)c1ccccc1Br,2.2
Oc1ccc(C=O)cc1Br,1.83
OC(=O)c1cccc(Br)c1,2.87
COc1c(Br)cc(Br)cc1Br,4.48
O=Cc1cc(O)cc(Br)c1,2.5
[OH:5][C:4]1=[CH:6][CH:7]=[C:8]([Br:9])[CH:10]=[C:3]1[CH:2]=[O:1],2.5
CC1=CC(=O)C=C(Br)C1=O,1.21
[Br:8][C:6]1=[CH:7][CH:9]=[C:3]([CH:2]=[O:1])[CH:4]=[CH:5]1,2.75
NC(=O)c1c(Br)cccc1[N+]([O-])=O,0.28
NC(=O)c1c(F)cccc1Br,0.63
C(F)(F)(F)S(=O)(=O)Nc1cc(Br)ccc1,3.82
NC(=O)c1c(Cl)cccc1Br,1.0
N#C/N=[N+](\[O-])/c1cccc(F)c1,1.85
c1cc(F)ccc1N(=O)=NC(#N),1.8
O=S(=O)(Nc1ccc(Cl)cc1Cl)C(F)(F)F,3.88
N#Cc1cccc(F)c1,1.47
N#C/N=[N+](\[O-])/c1cccc(Cl)c1,2.4
ClC1=CC=CC(=C1)N(=O)=NC#N,2.4
c1cc(Cl)ccc1N(=O)=NC(#N),2.33
C1=CC(=C(C(=C1)F)Cl)C(=O)O,1.74
C1=CC(=C(C=C1F)Cl)C(=O)O,2.63
C1=CC(=C(C=C1F)C(=O)O)Cl,2.39
OC(=O)c1c(F)cccc1Cl,2.11
C1=CC(=C(C=C1Cl)C(=O)O)F,1.59
C1=CC(=C(C=C1Cl)F)C(=O)O,2.28
FC(F)(F)c1ccccc1Cl,3.53
FC(F)(F)C1=CC=CC(Cl)=C1,2.14
OC(=O)COC1=C(Cl)C=C(Cl)C(Cl)=N1,0.42
Nc1nnnn1c2cc(Cl)c(Cl)cc2Cl,2.3
OC(=O)c1cc(Cl)c(Cl)cc1,3.25
OC(=O)c1cc(Cl)cc(Cl)c1,3.0
OC(=O)c1c(Cl)cccc1Cl,2.23
OC(=O)c1cc(Cl)ccc1Cl,2.82
[Cl:9][C:6]1=[C:7]([Cl:8])[CH:10]=[C:3]([CH:2]=[O:1])[CH:4]=[CH:5]1,2.53
NS(=O)(=O)c1[n]c2c(cc(Cl)cc2Cl)[s]1,2.6
ClC1=CC2=C(OC(=O)N2)C=C1,1.6
[O-][N+](=O)c1cc(Cl)ccc1C(O)=O,2.08
[O-][N+](=O)c1ccc(Cl)cc1C(O)=O,2.13
C1=CN=CC2=C1N=C(N2)C(F)(F)F,0.94
O=S(=O)(Nc1ccc(F)cc1F)C(F)(F)F,3.06
OC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F,3.0
[O-][N+](=O)c1cc(ccc1O)C(F)(F)F,2.34
[O-][N+](=O)c1ccccc1C(F)(F)F,2.58
[O-][N+](=O)c1cc(ccc1)C(F)(F)F,2.62
[O-][N+](=O)c1ccc(cc1)C(F)(F)F,2.55
NC1=CC(=C(C(=C1)[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O,2.29
Nc1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,2.29
FC(F)(F)C1=NC2=C(N1)C=CN=C2,0.94
[O-][N+](=O)c1cccc(Cl)c1C(O)=O,1.56
OC(=O)c1cccc(F)c1F,1.88
OC(=O)c1c(F)cccc1F,1.59
OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F,3.46
S=C=Nc1cccc(Cl)c1,3.36
S=C=Nc1ccc(Cl)cc1,3.91
[O-][N+](=O)c1cc(Cl)c(cc1)C(O)=O,2.03
[O-][N+](=O)c1cc(C(O)=O)c(Cl)cc1,2.03
OC(=O)C1=C(C(Cl)=CC=C1)[N+]([O-])=O,2.13
CN1C(CO)C(O)C(O)C(O)C1O,-2.4
CN1CC(O)C(O)C(O)C1CO,-2.4
CC(=O)c1cccc[n]1,0.85
CCNC1=NC(NCC)=NC(=O)N1,2.29
CNC(=O)ON=C(C)C(C)(C)N(=O)(=O),0.66
CNC(=O)O\N=C(\C)C(C)(C)[N+]([O-])=O,0.66
CNC(=O)O\N=C(/C)C(C)(C)[N+]([O-])=O,0.66
CNC(=O)ON=C(SC)C(=O)N(C)C,-0.47
CNC(=O)O\N=C(\SC)C(=O)N(C)C,-0.47
CC(NC(=O)N(C)C(C)=O)C(N)=O,-2.0
CC(=O)NC(=O)C(N)CCC(N)=O,-2.05
CC(=O)N[C@@H](CCC(=O)N)C(=O)N,-2.05
CC(=O)NC(CCC(N)=O)C(N)=O,-2.05
CCCCCc1[n][n]c(N)o1,1.1
NC(=O)NC(=O)C(Cl)(CC)CC,1.4
CCC(Br)(CC)C(O)=NC(O)=N,1.54
CCC(Br)(CC)C(=O)NC(N)=O,1.54
OC(=O)CCCCCC(O)=O,0.61
CC(C)(CCC(O)=O)C(O)=O,0.67
CCOC(=O)CC(=O)OCC,0.96
C=CC(=O)OCCOCCO,-0.3
COC(=O)CCCC(=O)OC,0.62
[CH3:7][C@@H:5]([OH:6])[CH2:4][O:3][C:2](=[O:1])[C:8]([CH3:10])=[CH2:9],0.97
CN(C)C1=NC(=NC(=O)N1)N(C)C,2.29
CCNc1nc(O)nc(NCC)n1,2.29
COC1OC(CO)CC(O)C1N,-2.03
CNC1=NN=C(C(C)C)C(=O)N1N,0.3
CCCN(CC)CC(F)(F)F,2.38
C1CCN(Cl)P(=O)(N(CCCl)CCCl)O1,1.94
CCCCCC=C,3.99
COC(=O)C(\C)=C/OP(=O)(OC)OC,0.13
COC(=O)C(\C)=C\OP(=O)(OC)OC,0.13
COC(=O)C=C(C)OP(=O)(OC)OC,0.13
CSC(=S)N1CCCCC1,1.7
C1C(=S)NCCCCC1,1.0
CCCCC(C)N=C=S,3.94
CCCCCCN=C=S,3.98
COC(=O)C(NC(=O)C)CC,-0.17
OC(=O)CN1CCCCC1,-1.05
NC1(CCCCC1)C(O)=O,-1.87
NC(C1CCCC1)C(O)=O,-1.31
CN(C)CCOC(=O)C=C,0.68
O=C1CCCCCCN1,0.24
CC(C)(C)NC1=NC(=O)N=C(N)N1,2.07
CC(C)(C)Nc1nc(N)nc(O)n1,2.07
CC(=C)C(=O)OCC(C)O,0.97
OC(=O)C1CCCCC1,1.96
C1C[C@H]2C[C@@H]1[C@@H]([C@@H]2O)O,0.47
C1(O)C2CCC1CC2O,0.4
CCCNC(=O)CNC(=O)C=[N+]=N,-0.24
CCCNCC(=O)NC(=O)C=N#N,-0.24
CC(C)(C)SSC1=NC=CN1,2.56
CCC(C)SSC1=NC=CN1,2.76
O=N(=O)OC1CCCCCC1ON(=O)=O,3.41
CC1(C(=O)N(C(=O)N1CO)CO)C,-2.9
CC(=O)NC(=O)C(N)CCC(O)=O,-2.47
CC(=O)N[C@@H](CCC(=O)O)C(=O)N,-2.47
CC(=O)NC(CCC(=O)O)C(=O)N,-2.47
CNC(=O)ON=C1C(C)(C)OCS1,0.82
CNC(=O)O\N=C1/SCOC1(C)C,0.82
CC1(/C(=N\OC(=O)NC)/SCO1)C,0.82
CNC(=O)ON=C1C(C)OC(C)S1,0.96
CNC(=O)O\N=C1/SC(C)OC1C,0.96
CC1/C(=N\OC(=O)NC)/SC(O1)C,0.96
CNC(=O)ON=C1C(C)(C)SCS1,1.31
CNC(=O)O\N=C1/SCSC1(C)C,1.31
CC1(/C(=N\OC(=O)NC)/SCS1)C,1.31
CNC(=O)ON=C1CSC(C)(C)S1,1.33
CCCNC(=O)CNC(=O)C=N#N,-0.24
C(C)(C)C1=NN=C(OC)N(N)C1(=O),-0.06
CC(C)NC(=O)CNC(=O)C=[N]#N,-0.41
CC(C)CC(O)C#C,1.6
CC(=C)C(=O)OC(C)C,2.25
CC(C)COC(=O)C=C,2.22
CCC(=O)CC(=O)CC,1.12
CCCCOC(=O)C=C,2.36
C1C[C@H]2C[C@@H]1C[C@@H]2O,1.37
OC(C1CC1)C1CC1,1.07
CC(=O)CCC1CC1,1.5
CC(C)C(C)(O)C#C,1.3
CCC#CC(O)CC,1.7
CC(C)NCC(=O)NC(=O)C=[N]#N,-0.41
CCC#CCC(C)O,1.2
C1CCC2OC2CC1,1.26
CCCCC#CCO,2.0
CCCC#CCCO,1.4
CSC1=NC(NC(C)C)=NC(N=[N+]=N)=N1,3.0
CSC1=NN=C(C(C)C)C(=O)N1N,1.01
CCOCC(O)Cn1nc(N(=O)=O)nc1,-0.07
CC(C)CCn1nc(N(=O)=O)nc1,1.34
CC1CC[C@H]2N[Pt]3(N[C@@H]2C1)OC(=O)C(=O)O3,-1.28
CN(C)CCNC(=O)C=C,-0.25
O=NN1CC(C)CC(C)C1,1.53
C1C(C)C(O)CCC1,1.83
[Cl:10][CH2:9][CH2:8][N:7]([CH2:11][CH2:12][Cl:13])[P@@:5]1(=[O:6])[NH:4][CH2:3][CH2:2][CH2:1][O:14]1,0.63
[Cl:1][CH2:2][CH2:3][NH:4][P@@:5]1(=[O:6])[O:7][CH2:8][CH2:9][CH2:10][N:11]1[CH2:12][CH2:13][Cl:14],0.86
ClCCNP1(=O)OCCCN1CCCl,0.86
[Br-].C[N+](C)(C)CCOC(=O)CBr,-2.81
CCCCCCCBr,4.36
O=C(OCC(O)CO)CCC,-0.17
COC(C)(C)CC(C)=O,0.46
CC(C)CCOC(C)=O,2.25
CCC(C)COC(C)=O,2.29
CCCOC(=O)CCC,2.15
CCCC(CC)C(O)=O,2.23
CCCCCOC(C)=O,2.3
CCCCCC(=O)OC,2.42
[CH3:8][CH2:7][CH2:6][CH2:5][O:4][CH2:3][C@H:2]1[CH2:9][O:1]1,0.63
CCCCOCC1CO1,0.63
CCCCCCC(O)=O,2.42
CCCCCCC(=O)O[Pt]123(Cl)N[C@@H]4CCCC[C@H]4N1.O=C(O2)C(=O)O3,0.431
C[C@@H]1CCCC[C@H]1O,1.82
C[C@@H]1CCCC[C@@H]1O,1.84
[Br-].C[N+](C)(C)CCOC(=O)CCl,-3.12
[Br-].C[N+](C)(C)CCOC(=O)CF,-3.41
CCCCCCCI,4.7
CCCCCCOC(N)=O,1.85
NCCCCCCC(O)=O,-3.03
OC(=O)C(N)CC(C)(C)C,-1.42
CN(C)C(=O)OCC(C)C,2.0
CC1(C)COC(C)(C)[NH+]1[O-],0.48
CCC(C)(C)COC(N)=O,1.45
CCCC(C)(C)OC(N)=O,1.45
NC(=O)OCC(CC)CC,1.98
CNC(=O)OCCCCC,1.96
CCCCCCNC(=O)O[Pt](N)(N)(Cl)(Cl)OC(=O)CCC(O)=O,-1.21
[Br-].C[N+](C)(C)CCOC(=O)CI,-2.63
OCCN1CCCCC1,0.96
C(C)(C)=NNP(=O)(N1CC1)N2CC2,0.45
CCN(N=O)C(=O)N(CC)CC,1.54
NNC(=O)NC1CCCCC1,0.15
[CH3:6][C@H:2]1[CH2:3][CH2:4][CH2:5][C@H:7]([CH3:8])[NH:1]1,1.53
C[C@@H]1CCC[C@@H](N1)C,1.53
N1C(C)CCCC1C,1.53
CCN1CCCCC1,1.75
C[C@H]1CCCC[C@H]1O,1.84
CC1CCC(O)CC1,1.79
[CH3:9][C@H:8]1[CH2:7][C@@H:5]([CH3:6])[CH2:4][N:3]([CH2:10]1)[N:2]=[O:1],1.53
CC(C)CCC(C)=O,1.88
CNC(=O)ON=CC(C)(C)SC,1.13
[CH3:12][NH:11][C:2](=[O:1])[O:3]\[N:4]=[CH:5]/[C:6]([CH3:9])([CH3:10])[S:7][CH3:8],1.13
CNC(=O)O\N=C\C(C)(C)SC,1.13
CC(=NOC(=O)NC)C(C)SC,1.1
CNC(=O)O\N=C(/C)C(C)SC,1.1
CSCCC(N)C(=O)NC(C)=O,-0.6
CC(=O)N[C@@H](CCSC)C(=O)N,-0.6
CSCCC(NC(C)=O)C(N)=O,-0.6
CC(C)C(N)C(=O)NC(C)=O,-0.61
CC(C)[C@@H](C(=O)N)NC(=O)C,-0.61
CC(C)C(NC(C)=O)C(N)=O,-0.61
CCC(CC)C(=O)NC(=O)N,0.91
CCC(C)CC(=O)NC(N)=O,0.91
CC(=O)NC(CCC)C(=O)N,-0.45
O=NN1CCCCCCC1,1.48
CN(N=O)C1CCCCC1,1.43
C[C@@H]1CCC[C@@H](C)N1N=O,1.36
[CH3:5][C@H:4]1[CH2:6][CH2:7][CH2:8][C@@H:9]([CH3:10])[N:3]1[N:2]=[O:1],1.36
O=NN1C(C)CCCC1C,1.36
CC(C)[C@@H](NC(=O)CN)C(O)=O,-1.33
NC(CCCCNC=O)C(O)=O,-2.84
C(CCNC=O)C[C@@H](C(=O)O)N,-2.84
CC(C)C(=O)C(C)C,1.86
CCCC(=O)CCC,2.04
CCCCCC(C)=O,1.98
CCCCCCC=O,2.42
CC(=CC(=O)NC)OP(=O)(OC)OC,-0.2
CNC(=O)\C=C(\C)OP(=O)(OC)OC,-0.2
[CH3:1][NH:2][C:3](=[O:4])\[CH:5]=[C:6](/[CH3:7])[O:8][P:9](=[O:10])([O:11][CH3:12])[O:13][CH3:14],-0.2
CC1(CN(C(O1)(C)C)[O])C,0.48
CN(C)c1[n]c(N)[n]c([n]1)N(C)C,1.2
CNC(=O)O/N=C/C(C)(C)S(C)(=O)=O,-0.57
CN/C(/NCC1COCC1)=N/[N+]([O-])=O,-0.644
CN\C(NCC1CCOC1)=N/[N+]([O-])=O,-0.644
CN\C(NN(=O)=O)=N\CC1CCOC1,-0.644
[Br-].C[N+](C)(C)CCOC(=O)C1N=N1,-3.52
CCN1CCN(CC)C1=S,1.13
O=N(=O)OCCCCCCCON(=O)=O,3.81
CNC(=O)ON=CC(C)(C)S(C)(=O)=O,-0.57
[CH3:1][NH:2][C:3](=[O:4])[O:5]\[N:6]=[CH:7]/[C:8]([CH3:9])([CH3:10])[S:11]([CH3:12])(=[O:13])=[O:14],-0.57
Nc1nnnn1c2c(Cl)cccc2Cl,1.56
Nc1nnnn1c2ccc(Cl)c(Cl)c2,2.06
NC1=CC(Cl)=CC(C(O)=O)=C1Cl,1.11
O=COc1ccccc1,1.26
OC1=CC(=O)C=CC=C1,0.81
OC1=CC=C(C=O)C=C1,1.35
[O:1]=[CH:2]\[CH:3]=[CH:4]/[C:5]1=[CH:9][CH:8]=[CH:7][O:6]1,1.15
O=C\C=C\C1=CC=CO1,1.15
O=CC=Cc1ccco1,1.15
CC1=CC(=O)C=CC1=O,0.72
C1Oc2ccccc2O1,2.08
[Na+].[O-]C(=O)C1=CC=CC=C1,1.87
N[Pt](N)(Cl)(Cl)(OC(=O)CCCC(O)=O)OC(=O)C1=CC=CC=C1,-0.46
CC(=O)O[Pt](N)(N)(Cl)(Cl)OC(=O)C1=CC=CC=C1,-0.19
N[Pt](N)(O)(Cl)(Cl)OC(=O)C1=CC=CC=C1,-0.59
O=C1C=CC=CC=C1,0.26
O=Cc1ccccc1,1.48
Nc1nnnn1c2cccc(c2)N(=O)=O,0.67
Nc1nnnn1c2ccc(cc2)N(=O)=O,0.77
N(=O)(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1ONC,0.7
NS(=O)(=O)c1c(N(=O)(=O))cc2N=CNS(=O)(=O)c2c1,0.08
C=NNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O,2.33
Nc2nn(=O)c1ccccc1n2=O,-0.3
OC1=CC=CC=CC1=O,0.53
OC(=O)C1=CC=C(S)C=C1,2.39
Cc1ccc(Cl)c(Cl)c1Cl,4.56
O=C(O)c(c(S)ccc1)c1,2.39
NNC(=O)c1ccc(Br)cc1,1.28
NNC(=O)c1cccc(Br)c1,1.26
NC(=O)Nc1cccc(Br)c1,2.08
NC(=O)Nc1ccc(Br)cc1,1.98
BrCc1ccccc1,2.92
CC1=C(Br)C=CC=C1,2.92
Cc1cc(Br)ccc1,3.41
Cc1ccc(Br)cc1,3.42
Oc1ccc(C(O)=O)c(O)c1O,1.05
OC(=O)c1cc(O)c(O)c(O)c1,0.7
OC(=O)C1=C(O)C=C(O)C=C1O,1.62
OC(=O)C1=CC=CC(O)=C1O,1.2
OC(=O)c1cc(O)cc(O)c1,0.86
OC(=O)c1c(O)cccc1O,2.2
[OH:6][C:5]1=[CH:4][C:3]([CH:1]=[O:2])=[CH:11][C:9]([OH:10])=[C:7]1[OH:8],1.39
Oc1cccc(c1)C(O)=O,1.5
Oc1cc(C=O)c(O)cc1,0.54
Oc1cc(C=O)ccc1O,1.09
COC1=CC(=O)C=CC1=O,-0.06
CC(=O)N1C2=C(C=N1)C(=O)NC=N2,-0.35
c1nc(O)c2cnn(C(=O)C)c2n1,-0.35
C1=NN(N=N1)C1=CC=CC=C1,1.09
c1nnnn1c2ccccc2,1.09
NS(=O)(=O)c1cc(ccc1)C#N,0.24
NS(=O)(=O)c1ccc(cc1)C#N,0.23
O=S1(=O)NC=NC2=CC=CC=C12,0.16
Nc1[n]c2ccccc2o1,1.53
Nc1o[n]c2ccccc21,1.31
C1=CC=C2C(=C1)C(=NO2)N,1.31
O=C1NC2=C(N1)C=CC=C2,1.12
Oc1[nH]c2ccccc2[n]1,1.12
N#CNc1ccccc1,1.87
Nc1ccccc1C#N,1.4
Nc1cc(ccc1)C#N,1.07
Cc1cc(cc[n]1)C#N,0.81
Cc1cccc(C#N)[n]1,0.84
C1=CC2=CC=CN2N=C1,1.82
N1C=CC2=CC=CN=C12,1.82
N1C=NC2=CC=CC=C12,1.32
Nc1ccc(I)cc1C(O)=O,2.06
NC(=O)c1ccccc1I,0.93
NC(=O)c1ccc(I)cc1,1.99
NC(=S)c1ccc(cc1)[N+]([O-])=O,1.75
NS(=O)(=O)c1[n]c2ccccc2[s]1,1.33
[O-][N+](=O)c1ccc(cc1)NC=O,1.43
NC1=CC(=C(C=C1)C(O)=O)N(=O)=O,0.38
N1N=NN=C1C1=CC=CC=C1,1.65
ON1N=C[N+](=O)C2=CC=CC=C12,-0.8
S=C1Nc2ccccc2N1,1.66
SC1=NC2=CC=CC=C2N1,1.66
Cc1c(O)ccc(c1[N+]([O-])=O)[N+]([O-])=O,2.86
Nc1cc(ccc1C(O)=O)[N+]([O-])=O,1.91
O1C(N(=O)=O)=CC=C1C=CC(=O)N,0.65
NC(=O)\C=C\C1=CC=C(O1)[N+]([O-])=O,0.65
Cc1cc(c(cc1)[N+]([O-])=O)[N+]([O-])=O,2.08
[O-][N+](=O)c1cc(ccc1)NC=O,1.4
Oc1ccc2nc(S(=O)(=O)N)sc2c1,1.13
NC(=O)c1ccccc1[N+]([O-])=O,-0.12
NC(=O)c1cc(ccc1)[N+]([O-])=O,0.77
NC(=O)c1ccc(cc1)[N+]([O-])=O,0.82
[OH:1]\[N:2]=[CH:3]/[C:4]1=[CH:12][CH:11]=[C:7]([CH:6]=[CH:5]1)[N:8](=[O:9])=[O:10],1.95
O\N=C\C1=CC=C(C=C1)[N+]([O-])=O,1.95
ON=Cc1ccc(N(=O)=O)cc1,1.95
[O-][N+](=O)C1=CC=C(CN=O)C=C1,1.95
NNC(=O)c1ccccc1Br,0.26
COc1ccccc1Br,2.86
Cc1cc(O)cc(Br)c1O,1.38
N1C(=O)N(C(=O)CC)C(=O)C(F)=C1,0.19
C1=CC(=CC(=C1)[N+](=O)[O-])C(=N)N.Cl,0.72
Nc1[nH]c2ccccc2[n]1,0.91
Nc1cc2c[n][nH]c2cc1,0.65
c1ccc2nn(C)nc2c1,1.64
C[n]1[n][n]c2ccccc12,1.13
C=Cc1cccc[n]1,1.54
OCc1cccc(I)c1,2.55
NNC(=O)c1ccccc1I,0.47
NNC(=O)c1ccc(I)cc1,1.55
NNC(=O)c1cccc(I)c1,1.53
Cc1ccc(cc1)S(=O)(=O)F,2.74
OCc1ccccc1F,1.31
OCc1ccc(F)cc1,1.36
COc1ccccc1F,2.14
COc1ccc(F)cc1,2.26
COc1cccc(F)c1,2.36
CC(=O)OCN1C(=O)NC=C(F)C1=O,-0.42
CC(=O)OCN1C=C(F)C(=O)NC1=O,-0.67
NC(=O)\N=[N+](/[O-])C1=CC=CC=C1,0.58
NC(=O)N=N(=O)c1ccccc1,0.58
NC(=N)C1=CC(=CC=C1)[N+]([O-])=O,0.72
O=N(=O)C1=CC=C(O1)N1CCNC1=S,0.98
CC(=O)c1ccc[n]c1,0.43
Nc1nnnn1c2cccc(O)c2,0.56
Nc1nnnn1c2ccc(O)cc2,0.33
Nc1[n][n][n][n]1-c1ccccc1,0.69
n1cnc2sccc2c1NC,1.43
NS(=O)(=O)c1ccc2N=CNS(=O)(=O)c2c1,-0.7
O=C1NCCN1C1=CC=C(O1)N(=O)=O,0.25
[O-][N+](=O)C1=CC=C(O1)C1CNC(=O)N1,0.25
[O-][N+](=O)C1=CC=C(O1)C1CNC(=S)N1,0.98
c1ncc2S(=O)(=O)N=C(C)Nc2c1,-0.41
NNC(=O)c1ccccc1[N+]([O-])=O,-0.54
NNC(=O)c1cc(ccc1)[N+]([O-])=O,0.23
c1cc(N(=O)(=O))ccc1C(=O)NN,0.35
N#Cc1ccc([n]1CCO)[N+]([O-])=O,0.6
CC.NNC(=O)C1=CC=C(C=C1)[N+]([O-])=O,0.35
S1c2cc(N)ccc2N=C1S(=O)(=O)N,0.52
c1ccc2S(=O)(=O)N=C(C)Nc2n1,-0.25
c1cnc2S(=O)(=O)N=C(C)Nc2c1,-0.91
C1=C(F)C(=O)NC(=O)N1C(=O)OCC,-0.17
CCC(=O)N1C=C(F)C(=O)NC1=O,0.19
Oc1ccc(Br)cc1CO,1.72
NC(=O)Nc1ccccc1F,0.88
CSC1=NC2=NC(SC)=NC(Cl)=C2N1,0.63
CSC1=NC2=C(N1)N=C(SC)N=C2Cl,0.63
CSC1=NC2=C(Cl)NC(SC)=NC2=N1,0.63
CN1C(=O)c2[nH]c(Cl)[n]c2N(C)C1=O,-0.8500000000000002
ONC(=O)Nc1ccc(Cl)cc1,1.39
CCOC(=O)c1ccc(Cl)[n][n]1,0.12
NNC(=O)c1ccccc1Cl,0.14
NNC(=O)c1ccc(Cl)cc1,1.18
NNC(=O)c1cccc(Cl)c1,1.18
NC(=O)Nc1ccccc1Cl,1.27
NC(=O)Nc1cccc(Cl)c1,1.82
NC(=O)Nc1ccc(Cl)cc1,1.8
FCS(=O)(=O)Nc1ccc(Cl)cc1,2.25
COP(=S)(Oc1[n]c(Cl)c(Cl)cc1Cl)OC,4.31
O=P(OC)(N)Oc1c(Cl)cc(Cl)c(Cl)c1,2.53
n1cc(Cl)c(S(=O)CC)c(Cl)c1,2.1
NNC(=O)NC1=CC(Cl)=CC=C1Cl,1.07
CNc1c(Cl)cccc1Cl,2.91
ClCc1ccccc1,2.3
NC(=O)c1[n]c[n]2c1N=NN(CCCl)C2=O,-0.47
Cc1ccc(Cl)cc1O,2.63
Cc1ccc(Cl)c(O)c1,2.9
O=S(=O)(CCl)c1ccccc1,1.24
NC(=O)Nc1cccc(F)c1,1.29
NC(=O)Nc1ccc(F)cc1,1.04
O=S(=O)(Nc1ccccc1)C(F)F,1.95
Cc1cc(F)ccc1,2.75
Cc1ccc(F)cc1,2.58
[Cl:10][CH2:9][S@:7](=[O:8])[C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]1,1.47
O=S(c1ccccc1)CCl,1.47
COc1coc(CCl)cc1=O,0.16
CS(=O)(=O)c1ccc(Cl)cc1,1.06
CC1=CC(Cl)=C(O)C=C1,2.65
Oc1ccc(Cl)cc1CO,1.44
COc1cc(Cl)ccc1O,2.15
OCc1ccccc1Cl,1.77
OCc1ccc(Cl)cc1,1.96
OCc1cccc(Cl)c1,1.94
COc1ccc(Cl)cc1,2.78
Cc1cc(O)ccc1Cl,3.1
Cc1cccc(Cl)c1O,2.8
O\N=C\C1=CC=C(F)C=C1,2.03
ON=Cc1ccc(F)cc1,2.03
FC1=CC=C(CN=O)C=C1,2.03
C1=CC(=CC=C1[N+](=O)NC#N)F,1.8
[N-]=[N+]=Nc1ccc(cc1)C(O)=O,2.54
OC(=O)C1=CC=C(C=C1)N=[N+]=N,2.54
[O-]N1N=C[N+](=O)c2ccccc12,-0.8
O=N(=O)C1=CC=C2C=NNC2=C1,2.06
[O-][N+](=O)c1cc2c[n][nH]c2cc1,2.03
N1c2cc(N(=O)=O)ccc2N=C1,1.5
[O:1]=[N:2](=[O:3])[C:4]1=[CH:12][C:11]2=[C:7]([NH:8][CH:9]=[N:10]2)[CH:6]=[CH:5]1,1.5
c1ccccc1N(=O)=NC(#N),1.87
C1=CC=C2C(=C1)C(=O)NN=N2,0.83
O=C1N=NNc2ccccc21,0.83
N#C\N=N\C1=CC=CC=C1,2.3
c1ccccc1N=NC#N,2.3
c1cc[n]c2[n]cc[n]c21,-0.04
N#Cc1ccccc1,1.56
Oc1ccc(I)cc1C(O)=O,3.34
OC(=O)c1ccccc1I,2.4
O=C(O)c(ccc(c1)I)c1,3.02
OC(=O)c1cccc(I)c1,3.13
OC(=O)c1ccccc1F,1.77
NC1=C(C=C(C=C1)N(=O)=O)C#N,1.6
O=NCC1=NC(=NO1)C1=CC=CS1,2.47
ON=Cc1nc(no1)c2cccs2,2.47
[O-][N+](=O)c1ccc(cc1)C=O,1.56
[O-][N+](=O)c1cc(ccc1O)C=O,1.48
[OH:1][C:2]1=[N:3][S:4](=[O:5])(=[O:6])[C:7]2=[C:12]1[CH:11]=[CH:10][CH:9]=[CH:8]2,0.91
O=C1NS(=O)(=O)c2ccccc12,0.91
O.[Na+].O=C1[N-]S(=O)(=O)C2=CC=CC=C12,0.91
C1(N=O)=CC=C(O)C(=O)C=C1,0.83
ON=C1C=CC(=O)C(=O)C=C1,0.83
[O-][N+](=O)c1ccccc1C=O,1.74
[O-][N+](=O)c1cccc(c1)C=O,1.47
O=C(Oc(c1ccc2)c2)N1,1.16
O\N=C\C1=NC(=NO1)C1=CC=CS1,2.47
N#Cc1ccccc1O,1.61
N#Cc1cccc(O)c1,1.7
N#Cc1ccc(O)cc1,1.6
c1[n]c2ccccc2o1,1.59
O1C=C2C=CC=CC2=N1,1.52
NC1=NC2=NC3=C(SC(N)=N3)C=C2S1,1.56
NC(=O)c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O,0.83
S1c2cc(N(=O)=O)ccc2N=C1S(=O)(=O)N,1.36
OC(=O)c1cccc(F)c1,2.15
C(F)(F)(F)S(=O)(=O)Nc1cc(F)ccc1,3.42
[O-][N+](=O)C1=CC=C(O1)\C=C\C=O,0.96
C(F)(F)(F)S(=O)(=O)Nc1ccc(F)cc1,3.25
NS(=O)(=O)c1[n]c2ccc(Cl)cc2[s]1,2.1
ClC1=CC=C2C(NC=NS2(=O)=O)=C1,1.01
C1=Nc2cc(Cl)ccc2S(=O)(=O)N1,1.01
O=S1(=O)N=CNc2ccc(Cl)cc12,1.07
Nc1[n]c2cc(Cl)ccc2o1,2.46
NC(=O)c1c(F)cccc1Cl,0.49
O=S(=O)(Nc1cccc(Cl)c1)C(F)(F)F,4.0
O=S(=O)(Nc1ccc(Cl)cc1)C(F)(F)F,3.96
Nc1cc(ccc1Cl)C(F)(F)F,3.06
ClC(Cl)(Cl)Sc1ccccc1,3.78
COc1c(O)cc(Cl)c(Cl)c1Cl,3.77
COc1cc(Cl)c(Cl)c(Cl)c1O,3.72
OCC1=CC(Cl)=CC(Cl)=C1Cl,3.93
COc1c(Cl)c(Cl)ccc1Cl,3.64
COc1cc(Cl)c(Cl)cc1Cl,3.85
COC1=CC(Cl)=CC(Cl)=C1Cl,3.93
COc1cc(Cl)c(Cl)c(Cl)c1,4.22
ClC(Cl)(Cl)C1=CC=CC=C1,2.92
ClCc1ccc(Cl)cc1Cl,3.82
NC(=O)c1c(Cl)cccc1[N+]([O-])=O,0.12
Clc1[n][n][n][n]1-c1ccccc1,1.48
Nc2nn(=O)c1ccc(Cl)cc1n2=O,0.41
NS(=O)(=O)c1cc(c(cc1)[N+]([O-])=O)C(F)(F)F,1.73
NC1=CC(=C(F)C=C1)C(F)(F)F,2.51
NC1=C(C=C(F)C=C1)C(F)(F)F,2.51
FC(F)(F)Sc1ccccc1,3.57
c1ccc(S(=O)(=O)C(F)(F)F)cc1,2.68
Oc1ccccc1C(F)(F)F,2.8
Oc1cc(ccc1)C(F)(F)F,2.95
Oc1ccc(cc1)C(F)(F)F,2.82
FC(F)(F)Oc1ccccc1,3.17
C(F)(F)(F)S(=O)(=O)Nc1ccc(I)cc1,4.39
O=Cc1cccc(Cl)c1,2.26
NC(=O)c1c(F)cccc1F,0.25
Oc1ccc(cc1Cl)C(O)=O,2.41
Oc1ccc(Cl)cc1C(O)=O,3.09
OC(=O)c1ccccc1Cl,2.05
OC(=O)c1cccc(Cl)c1,2.68
Oc1cc(Cl)ccc1C=O,2.49
O=Cc1ccccc1Cl,2.33
O=Cc1ccc(Cl)cc1,2.1
O1C(N(=O)=O)=CC=C1C=CC=O,0.96
OC(=O)C1=C(C=NC=C1)C(O)=O,1.0
NC(=O)c1ccccc1F,0.59
c1cc(Cl)ccc1NS(=O)(=O)C(F)F,2.84
O\N=C\C1=CC=C(Cl)C=C1,2.67
Clc1ccc(C=NO)cc1,2.67
ClC1=CC=C(CN=O)C=C1,2.67
NC(=O)c1ccccc1Cl,0.64
NC(=O)c1cccc(Cl)c1,1.51
O=CNc1cccc(Cl)c1,1.9
O=CNc1ccc(Cl)cc1,2.04
Nc1nnnn1c2ccccc2Cl,0.87
Nc1nnnn1c2cccc(Cl)c2,1.44
Nc1nnnn1c2ccc(Cl)cc2,1.41
CSC1=NC2=NC(Cl)=CC=C2N1,2.39
CSC1=NC2=CC(Cl)=CN=C2N1,2.39
CSC1=NC2=C(N1)C=C(Cl)C=N2,2.39
NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O,-0.24
NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1,-0.24
NC2=Nc1cc(Cl)ccc1S(=O)(=O)N2,0.91
c1c(Cl)cc2NC(N)=NS(=O)(=O)c2c1,0.91
NC1=NC2=CC=C(Cl)C=C2N1,1.88
Nc1[nH]c2ccc(Cl)cc2[n]1,1.88
Cc1ccc(Cl)cc1[N+]([O-])=O,3.05
CC1=CC=C(C=C1Cl)N(=O)=O,3.0
Cc1c(Cl)cccc1[N+]([O-])=O,3.09
O=S(=O)(Nc1ccccc1)C(F)(F)F,3.05
NC(=O)c1ccc(F)cc1,0.91
NC(=O)c1cccc(F)c1,0.91
O=CNc1ccc(F)cc1,1.27
Nc1nnnn1c2cccc(F)c2,0.91
Nc1nnnn1c2ccc(F)cc2,0.75
NS(=O)(=O)c1c(F)cc2N=CNS(=O)(=O)c2c1,-0.29
C1=C2C(=CC(=C1F)S(=O)(=O)N)S(=O)(=O)N=CN2,-0.29
C(F)(F)(F)S(=O)(=O)Nc1cc(O)ccc1,2.51
Nc1ccccc1C(F)(F)F,2.41
Nc1ccc(Cl)cc1C(O)=O,1.57
Nc1cc(ccc1)C(F)(F)F,2.29
Nc1ccc(cc1)C(F)(F)F,1.95
FC(F)Oc1ccccc1,2.44
OCc1c(F)cccc1F,1.12
NC(=S)c1ccc(Cl)cc1,2.4
s1c(Cl)cc(C(#N))c1S(=O)CC,2.31
Cc1cc(O)c(cc1Cl)[N+]([O-])=O,2.93
NC1=C(Cl)C=C(C=C1)C(O)=O,1.52
C1(=O)N(C(=O)OCCCl)C=C(F)C(=O)N1,0.02
Fc1ccccc1CCl,2.67
[O-][N+](=O)c1ccc(cc1)C(O)=O,1.89
Fc1cc(CCl)ccc1,2.77
NS(=O)(=O)C1=C(Br)C=C2N=CNS(=O)(=O)C2=C1,0.0
NS(=O)(=O)c1cc2c(cc1Br)NC=NS2(=O)=O,0.0
Cc1ccc(Br)cc1F,3.64
Oc1c(Br)cc(Br)cc1CO,2.72
Sc1[n]c2ccccc2[s]1,2.42
C1=CC=C2C(=C1)NC(=S)S2,2.41
n1ccc2ccsc2c1,1.74
C1=CC2=CSC=C2N=C1,1.74
c1[n]c2ccccc2[s]1,2.01
Oc1[n]c2ccccc2[s]1,1.76
O=C1NC2=C(S1)C=CC=C2,1.76
Oc1ccc(cc1)N=C=S,2.74
Oc1cc(ccc1)N=C=S,3.23
c1cc(N(=O)(=O))oc1C=CC(=O)O,0.68
OC(=O)\C=C\C1=CC=C(O1)N(=O)=O,0.68
[O-][N+](=O)c1ccc(cc1O)C(O)=O,1.98
[O-][N+](=O)c1ccc(O)c(c1)C(O)=O,2.34
[O-][N+](=O)c1cc(ccc1O)C(O)=O,1.85
[O-][N+](=O)c1ccccc1C(O)=O,1.46
Nc1nnnn1c2ccc(Br)cc2,1.63
NC(=O)c1cccc(Br)c1,1.65
NC(=O)c1ccc(Br)cc1,1.76
COc1c(Cl)cccc1Cl,3.14
Fc1ccc(CCl)cc1,2.73
Oc1c(Cl)cc(Cl)cc1CO,2.3
COc1cc(Cl)c(Cl)cc1O,3.26
COc1cc(Cl)cc(Cl)c1O,2.86
OCC1=C(Cl)C=C(Cl)C=C1,2.36
OCc1cc(Cl)c(Cl)cc1,2.74
OCc1c(Cl)cccc1Cl,2.02
OCc1cc(Cl)cc(Cl)c1,2.9
COc1cc(Cl)cc(Cl)c1,3.8
NC(=O)c1ccccc1Br,0.77
NC(=O)Nc1cc(Cl)c(Cl)cc1,2.65
ClCC1=C(Cl)C=CC=C1,3.32
Clc1ccc(CCl)cc1,3.18
Cc1cc(Cl)ccc1Cl,3.97
Cc1cccc(Cl)c1Cl,3.96
Cc1cc(Cl)cc(Cl)c1,3.99
Cc1ccc(Cl)cc1Cl,4.24
NC1=C(Br)C=C(C=C1)C(O)=O,1.4
CC1=C(CSCCNC2=NC(=O)C(CC3=CC4=C(OCO4)C=C3)=CN2)N=CN1,2.11
C(C)(C)c1ccc(Br)c(C(C)C)c1NC(=O)CN(CC(=O)O)CC(=O)O,0.2
COCCN1C(C)=CC(C(=O)CSC2=NN=C3NC4=CC=CC=C4N23)=C1C,3.45
C1=CC(=CC=C1C#N)[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O,0.78
ClC1=CC=C(C=C(C(OCC)=O)NC=O)C=C1,2.65
[H:9]\[C:8](=[C:10](\[NH:16][CH:17]=[O:18])[C:11](=[O:12])[O:13][CH2:14][CH3:15])[C:7]1=[CH:1][CH:2]=[C:3]([Cl:4])[CH:5]=[CH:6]1,2.65
CCOC(=O)/C(=C\C1=CC=C(C=C1)Cl)/NC=O,2.65
Clc1ccc(cc1)c2noc(n2)N3CCOCC3,3.1
CN(C)C1C=NN(C(=O)C=1Cl)c1ccccc1,1.55
n1c(N)nc(N)c(Cc2cc(Cl)c(OC)c(Cl)c2)c1,2.78
CCc1[n]c(N)[n]c(N)c1-c1cc(Cl)c(Cl)cc1,3.03
c1cc(C(#N))ccc1C(O)C(CO)NC(=O)C(Cl)Cl,0.78
NC(=S)NN=C(c1ccccn1)c2ccccn2,0.78
COCO\N=C\NC1=CC(Cl)=C(OCC#C)C(Cl)=C1,3.2
COCON=CNc1cc(Cl)c(OCC#C)c(Cl)c1,3.2
CSCO\N=C\NC1=CC(Cl)=C(OCC#C)C(Cl)=C1,3.6
CSCON=CNc1cc(Cl)c(OCC#C)c(Cl)c1,3.6
CCO\N=C\NC1=CC(Cl)=C(OCC#C)C(Cl)=C1,3.6
CCON=CNc1cc(Cl)c(OCC#C)c(Cl)c1,3.6
c1ccc2C(=O)N(CCCCBr)C(=O)c2c1,2.96
Nc1ccc(S(Nc2c(C)cc(Br)cn2)(=O)=O)cc1,2.05
Nc1ccc(S(Nc2c(Br)cc(C)cn2)(=O)=O)cc1,1.79
CCOC(=O)/C(=C\C1=CC(=CC=C1)Cl)/NC=O,2.51
[H:9]\[C:8](=[C:10](\[NH:16][CH:17]=[O:18])[C:11](=[O:12])[O:13][CH2:14][CH3:15])[C:7]1=[CH:1][CH:2]=[CH:3][C:4]([Cl:5])=[CH:6]1,2.51
ClC1=CC(C=C(C(OCC)=O)NC=O)=CC=C1,2.51
CCOC(=O)/C(=C\C1=CC=CC=C1Cl)/NC=O,2.41
CC1=C2NC3=CC(=O)C=CC3=C2CCN1,2.19
c1ccc2cc(C(=O)N(C)C)cnc2c1,0.99
c1ccccc1N(N)c2ccccc2,2.8
NC1=CC=CC=C1NC1=CC=CC=C1,2.67
Nc1ccccc1-c1ccccc1N,1.34
Nc1ccc(cc1)-c1ccc(N)cc1,1.34
C1C[N+]2=C(C=CC=C2)C2=CC=CC=[N+]12,-4.6
c1ccccc1NNc1ccccc1,2.94
C1=CC=C(C=C1)N(C2=CC=CC=C2)N.Cl,2.8
[I-].C[N+]1=CC=C(C=C1)C1=CC=CC=C1,-2.28
[I-].C[N+]1=CC=CC(=C1)C1=CC=CC=C1,-2.46
[I-].C[N+]1=CC=CC=C1C1=CC=CC=C1,-3.0
[Br-].C(C1=CC=CC=C1)[N+]1=CC=CC=C1,-2.62
O=C1C(N2CC2)=C(N3CC3)C(=O)C(N4CC4)=C1F,0.14
CN(C(=O)C1=C(F)C(F)=C(F)C(F)=C1F)C(C)(C)C,3.45
FC(F)(F)C1=CC=CC=C1NC(=O)C1CCC1,2.55
O=C1C(N2C(C)C2)=C(F)C(=O)C(N4C(C)C4)=C1F,1.61
ClC1=CC=CC=C1C=C(C(OCC)=O)NC=O,2.41
[H:9]\[C:8](=[C:10](\[NH:16][CH:17]=[O:18])[C:11](=[O:12])[O:13][CH2:14][CH3:15])[C:7]1=[C:2]([Cl:1])[CH:3]=[CH:4][CH:5]=[CH:6]1,2.41
n1c(N)nc(N)c(Cc2c(Br)cc(Br)c(OC)c2)c1,3.17
Cc1ccc2ccccc2c1C,4.31
CC1=CC2=C(C=C1)C(C)=CC=C2,4.44
O=S(=O)(Nc1ccccc1)c1ccccc1,2.58
Nc1ccc(cc1)S(=O)(=O)c1ccccc1,1.76
S1C=CN=C1c2ccc(C(C)C(=O)O)cc2,2.79
c1ccc2cccnc2c1OC(=O)SCC,2.74
OC(=O)C(c1ccccc1)n2cccc2,1.57
O=C(NCc1ccccc1)c1ccco1,1.81
CC1=C(O)C(=O)C=CN1c2ccccc2,1.12
CCOC(=O)C(=C\C1=CC=CC=C1)\C#N,2.43
CCOC(=O)C(=Cc1ccccc1)C#N,2.43
CCOC(=O)c1cc2ccc[n]c2cc1,2.64
CNC(=O)Oc1cccc2ccccc21,2.36
CNC(=O)Oc1cc2ccccc2cc1,2.56
c1ccc2C(=O)C=C(N(C)C)C(=O)c2c1,1.9
Oc1ccc(cc1)Nc1ccccc1,2.82
OC(c1cccc[n]1)c1ccccc1,1.52
Nc1ccccc1Oc1ccccc1,2.46
C1=CC=C2C=CC(NC(=O)C)=C2C=C1,2.48
c1ncccc1C(CC#C)(CC#C)O,1.29
c1cc(O)ccc1c2c(N)nc3nc(N)nc(N)c3n2,0.92
NC1=NC(N)=C2NC(C(N)=NC2=N1)=C1C=CC(=O)C=C1,0.92
NS(=O)(=O)c1ccc(cc1)-c1ccccc1,2.24
COC(=O)Cc1ccc(O)c2ncccc12,1.59
Cc1cc2c(cc1)cccc2C,4.44
c1ccc2cccnc2c1OC(=O)OCC,1.73
CCc1cc2ccccc2cc1,4.38
O=n1ccccc1SCc2ccccc2,1.24
CC(=O)C(=Cc1cc(c(O)c(O)c1)[N+]([O-])=O)C(C)=O,1.21
c1cc(N)ccc1S(=O)(=O)c2c(O)cc(O)cc2O,1.53
c1cc(OC)ccc1C(=O)C2=COC(S(=O)(=O)N)=C2,1.52
O=S(=O)(NS(=O)(=O)c1ccccc1)c1ccccc1,0.52
COc1ccc(cc1)C(=O)c1cc([s]c1)S(N)(=O)=O,1.76
c1cc(N)ccc1S(=O)(=O)c2c(O)cc(O)cc2,1.29
CCN1C(=O)C(=O)c2cccc(OC)c2C1=O,0.94
CCN1C(=O)C(=O)c2ccc(OC)cc2C1=O,1.49
CCN1C(=O)C(=O)c2c(OC)cccc2C1=O,0.9
c1ccc(C(=O)OC)cc1N2C(=O)CCC2(=O),0.36
c1cc(C)ccc1C(=O)C2=CSC(S(=O)(=O)N)=C2,2.16
Nc1ccc(cc1)S(=O)(=O)c1ccc(O)cc1,1.57
S1C=CN=C1c2ccc(C(C)C(=O)O)cc2O,3.18
c1ccc2C(=O)C=C(NCCO)C(=O)c2c1,1.23
Oc1c(NC(=O)c2occc2)ccc(C)c1,2.84
CC(C)N1C(=O)C(=O)c2ccccc2C1=O,1.6
CCCN1C(=O)C(=O)c2ccccc2C1=O,1.6
CC1=NCCC2=C1NC1=C2C=CC(O)=C1,2.19
[CH3:1][C:1]1=[N:1][CH:1]=[CH:1][C:1]2=[C:1]3[CH:1]=[CH:1][CH:1]([OH:1])[CH:1]=[C:1]3[NH:1][CH:1]12,2.19
C1N2C(=O)c3c(C)cccc3N=C2CC1,1.59
c1cc2cc(O)c(O)cc2cc1OCC,2.7
O=C1OC2(CCCC2)c2ccccc21,2.56
CC(=O)C(=Cc1ccccc1)C(C)=O,1.59
CCc1cc2cc(O)c(O)cc2cc1,3.25
OC(C)c1cc2ccccc2cc1,2.68
S=C(NN=CC1=CNC=C1)NC1=CC=CC=C1,3.73
S=C(N\N=C\C1=CNC=C1)NC1=CC=CC=C1,3.73
S=C(NN=CC1=CC=CN1)NC1=CC=CC=C1,3.73
S=C(N\N=C\C1=CC=CN1)NC1=CC=CC=C1,3.73
c1ccccc1C(C2=CC=CS2)=NNC(=N)N,1.96
NC(=N)N\N=C(/C1=CC=CS1)C1=CC=CC=C1,1.96
C1=CC=C(C=C1)/C(=N\N=C(N)N)/C2=CC=CS2,1.96
NC(=N)N\N=C(\C1=CC=CS1)C1=CC=CC=C1,1.96
CCOC(=O)C(=N\NC1=CC=C(C=C1S(C)(=O)=O)[N+]([O-])=O)\C#N,3.21
N(=O)(=O)c1cc(N(=O)(=O))c(N2CC2)cc1C(=O)NC3CC3,0.74
CN(\N=N\C1=CC=C(C=C1)C#N)C(=O)OCOC(C)=O,2.08
CN(N=Nc1ccc(C#N)cc1)C(=O)OCOC(C)=O,2.08
[O-][N+](=O)c1[n]cc[n]1CC(=O)NCc1ccccc1,0.91
Cc1[nH]nc(C(=O)NCC2=CC=CC=C2)c1N(=O)=O,1.49
OCCOc1cccc2ccccc21,2.5
CCCOc1ccc2C=CC(=O)Oc2c1,2.86
Cc1[nH]nc(C(=O)NC2=CC=C(C)C=C2)c1N(=O)=O,2.34
c1cc(OC(=O)C)ccc1C=CC(=O)C,1.63
CN(C(C)C#C)C(=O)Nc1ccc(Cl)cc1,3.0
Cn2c1CNCCc1c3cc(Cl)ccc23,2.3
CCCC(=O)OCC(=O)NC1=CC=C(F)C=C1Cl,3.02
CCCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl,4.81
CCOC(=O)CN(C(=O)CCl)c1ccccc1Cl,2.3
c1c(Cl)c(Cl)ccc1NC(=O)C2CCCC2,4.47
COC(=O)C1(CCC1)S(=O)(=O)c1ccc(Br)cc1,2.45
n1c(N)nc(N)c(Cc2c(Br)ccc(OC)c2)c1,2.0
n1c(N)nc(N)c(Cc2c(OC)ccc(Br)c2)c1,2.44
n1c(N)nc(N)c(Cc2cc(Br)c(OC)cc2)c1,1.88
CC(=O)OCC1CS[C@@H]2[C@H](NC(=O)CBr)C(=O)N2C=1C(O)=O,-0.7
CC(=O)OCC1=C(N2C(SC1)C(NC(=O)CBr)C2=O)C(O)=O,-0.7
COC(=O)NC1=NCC(c2c(Br)ccc(Br)c2)N1C,2.77
CC(=O)Oc1ccccc1C(=O)OCOC(=O)C,1.42
COC1=C2C(C)=CC(=C2C=CC=C1)S(=O)(=O)O[Na],-1.29
COC(=O)C(=Cc1ccccc1)C(=O)OC,2.24
CC(=O)O.CC(=O)O.COC1=C(C2=CC=CC=C2C(=C1OC)O)O,2.39
CCC1=CC(=C2C=CC=CC=C12)S(=O)(=O)O[Na],-1.07
CC(=O)OC1=CC=C(\C=C\C(C)=O)C=C1,1.63
CC1=NNC(C(=O)NCC2=CC=CC=C2)=C1N(=O)=O,1.49
CC1=NNC(C(=O)NC2=CC=C(C)C=C2)=C1N(=O)=O,2.34
C1(CCC2)=C2N=C3C=CC(C)=CN3C1=O,1.63
[N:11]#[C:10]\[C:9](=[N:8]/[O:7][CH2:6][CH:5]1[O:1][CH2:2][CH2:3][O:4]1)[C:12]1=[CH:17][CH:16]=[CH:15][CH:14]=[CH:13]1,2.76
COC(=O)Cn2c(C)nc1ccccc1c2=O,1.46
Cc2nc1ccccc1c(=O)n2CCC(O)=O,0.93
CC(=O)N[C@@H]1CC(=O)N(C1=O)C2=CC=CC=C2,-0.33
CC(=O)NC1CC(=O)N(c2ccccc2)C1=O,-0.33
CC1=CC=CN2C1=NC=C(C(=O)OCC)C2=O,0.87
CC1=CC=CC2=NC=C(C(=O)N12)C(=O)OCC,0.96
CCOC(=O)c2cnc1ccc(C)cn1c2=O,0.9
c1cc2S(=O)(=O)NC(C3=CCCC3)=Nc2cc1,1.69
C1CC=C(C1)C2=NS(=O)(=O)C3=CC=CC=C3N2,1.69
c1cc2S(=O)(=O)NC(C3CC=CC3)=Nc2cc1,1.53
C1C=CCC1C2=NS(=O)(=O)C3=CC=CC=C3N2,1.53
Nc1ccc(cc1)S(=O)(=O)c1ccccc1N,1.56
c1cc(N)ccc1S(=O)(=O)c2cc(N)ccc2,1.03
Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1,1.55
S1C=CN=C1c2ccc(C(C)C(=O)O)cc2N,2.45
C(C1COC2=CC=CC=C2O1)C1=NC=CN1,1.92
O=Cn1c2CNCCc2c3ccccc13,0.26
O=C1c2ccccc2N=C2CCCCN21,1.52
Nc1ccc(cc1)Oc1ccc(N)cc1,1.36
O1CCOC1CON=C(C(#N))c2ccccc2,2.76
C1COC(O1)CO/N=C(/C#N)\C2=CC=CC=C2,2.76
Cn1c(Cc2ccc(cc2)C(=O)N)ncc1N(=O)=O,0.55
Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NO,0.88
[Cl-].CN1C=C[N+](CC2=CC=C(C=C2)N(=O)=O)=C1\C=N\O,-1.42
[Cl-].CN1C=C[N+](CC2=CC=CC(=C2)N(=O)=O)=C1\C=N\O,-1.62
CCOC(=O)CC1=NN2C(SC1)=NN=C2C1=CC=CS1,2.98
Nc1[n]c(N)c(Cc2cc3OCOc3cc2)c[n]1,1.51
O=C(NN=CC1=CNC=C1)NC1=CC=CC=C1,2.96
O=C(N\N=C\C1=CNC=C1)NC1=CC=CC=C1,2.96
O=C(NN=CC1=CC=CN1)NC1=CC=CC=C1,2.96
O=C(N\N=C\C1=CC=CN1)NC1=CC=CC=C1,2.96
Cc1cc2[n]cccc2c2[n]c(N)[n](C)c12,1.98
CNc1n(C)c2ccc3ncccc3c2n1,1.82
Nc1ccccc1SSc1ccccc1N,3.05
Nc1ccc(cc1)Sc1ccc(N)cc1,2.18
O=N(C1=CC(C=C(C(OCC)=O)NC=O)=CC=C1)=O,2.05
[H:11]\[C:10](=[C:12](\[NH:18][CH:19]=[O:20])[C:13](=[O:14])[O:15][CH2:16][CH3:17])[C:9]1=[CH:1][CH:2]=[CH:3][C:4](=[CH:8]1)[N:5](=[O:6])=[O:7],2.05
CCOC(=O)/C(=C\C1=CC(=CC=C1)[N+](=O)[O-])/NC=O,2.05
O=N(C1=CC=C(C=C(C(OCC)=O)NC=O)C=C1)=O,2.05
[H:11]\[C:10](=[C:12](\[NH:18][CH:19]=[O:20])[C:13](=[O:14])[O:15][CH2:16][CH3:17])[C:9]1=[CH:1][CH:2]=[C:3]([CH:7]=[CH:8]1)[N:4](=[O:5])=[O:6],2.05
CCOC(=O)/C(=C\C1=CC=C(C=C1)[N+](=O)[O-])/NC=O,2.05
NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1,0.98
OC1=CC=CC=C1CNC1=NC=NC2=C1NC=N2,2.05
n1c(N)nc(N)c(Cc2cc(Cl)c(OC)cc2)c1,1.65
S1C=CN=C1c2ccc(C(C)C(=O)O)cc2F,3.14
CC1=C2NC3=CC(=O)C=CC3=C2C=CN1,2.84
Cc1[n]ccc2c1[nH]c1ccccc21,3.1
C(=C/C1=NC=CC=C1)\C1=NC=CC=C1,2.11
C(c1ncccc1)=Cc2ncccc2,2.11
[CH:6]1=[CH:7][CH:8]=[C:3]([CH:4]=[CH:5]1)\[N:2]=[N:1]/[C:9]1=[CH:14][CH:13]=[CH:12][CH:11]=[CH:10]1,3.82
C1=CC=C(C=C1)\N=N\C1=CC=CC=C1,3.82
c1ccccc1N=Nc1ccccc1,3.82
CCOC(=O)C1=C(O)C2=CC=C(I)C=C2NC1=O,3.11
c1cc(N)ccc1S(=O)(=O)c2ccc(F)cc2,2.17
OC(=O)C(N1C=CC=C1)C1=CC=CC=C1F,2.45
OC1=CC=CC=C1CNC1=NC=NC2=C1N=CN2,2.05
FC1=C(CNC2=C3N=CN=C3N=CN2)C=CC=C1,2.27
FC1=CC=CC=C1CNC1=NC=NC2=C1N=CN2,2.27
FC1=CC=C(CNC2=C3N=CN=C3N=CN2)C=C1,2.34
FC1=CC=C(CNC2=NC=NC3=C2N=CN3)C=C1,2.34
FC1=CC=CC(CNC2=NC=NC3=C2NC=N3)=C1,2.31
FC1=CC=CC(CNC2=NC=NC3=C2N=CN3)=C1,2.31
CC1(C)NC(=O)N(C1=O)C1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F,1.8
[OH:10][CH2:9][CH2:8]\[C:7](=[N:11]/[OH:12])[C:6]1=[C:13]([Cl:14])[C:15](=[O:16])[O:17][C:18]2=[CH:1][CH:2]=[CH:3][CH:4]=[C:5]12,0.22
CCOC(=O)C1=C(O)C2=CC=C(Cl)C=C2NC1=O,2.6
O=C(Nc1ccccc1)c1c[n]ccc1,1.73
O=NN(c1ccccc1)c1ccccc1,3.13
[O-][N+](=O)c1ccc(Cc2cc[n]cc2)cc1,2.88
[O-][N+](=O)c1ccc(cc1)Nc1ccccc1,3.74
[O-][N+](=O)C1=CC=CC=C1NS(=O)(=O)C1=CC=CC=C1,2.14
[O-][N+](=O)C1=CC=C(NS(=O)(=O)C2=CC=CC=C2)C=C1,2.14
Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O,2.04
S1C=CN=C1c2ccc(C(C)C(=O)O)cc2N(=O)=O,2.06
[O-][N+](=O)c1ccc(/C=C/c2cccc(CO)[n]2)o1,1.37
OCC1=NC(C=CC2=CC=C(O2)N(=O)=O)=CC=C1,1.37
CC1=C(O)C(=O)C=CN1c2ccc(cc2)N(=O)=O,0.76
[CH3:13][C:11](=[O:12])[O:10]\[N:9]=[C:7](/[NH2:8])[C:6]1=[CH:14][C:15](=[O:16])[O:17][C:18]2=[CH:1][CH:2]=[CH:3][CH:4]=[C:5]12,1.0
CCN1C(=O)C(=O)c2c(cccc2C1=O)C(=O)N,-0.5
c1ccccc1N(=O)=NS(=O)(=O)c2ccccc2,2.87
c1cnccc1C(=O)c2ccc(S(=O)(=O)N)cc2,0.56
COc2ccc(C=C1C(=O)NC(=S)NC1=O)cc2,0.76
c1cccc(O)c1C=NNC(=O)C2=CC=CO2,2.67
OC1=C(\C=N\NC(=O)C2=CC=CO2)C=CC=C1,2.67
[CH3:11][C@H:10]1[NH:12][C:7](=[N:8][O:9]1)[C:6]1=[CH:13][C:14](=[O:15])[O:16][C:17]2=[CH:1][CH:2]=[CH:3][CH:4]=[C:5]12,1.93
N(N=O)(C)C(=O)Oc1cccc2ccccc12,2.85
c1cccc(O)c1C=NNC(=O)C2=CC=CS2,3.03
OC1=C(\C=N\NC(=O)C2=CC=CS2)C=CC=C1,3.03
[O-][N+](=O)c1ccccc1Nc1ccccc1,3.66
Nc1ccc(cc1)S(=O)(=O)c1ccc(Cl)cc1,2.57
ClC1=CC=CC=C1NS(=O)(=O)C1=CC=CC=C1,2.72
ClC1=CC=C(NS(=O)(=O)C2=CC=CC=C2)C=C1,3.44
S1C=CN=C1c2ccc(C(C)C(=O)O)cc2Br,3.35
C1Cc2cccc3cccc1c23,3.92
FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(N2C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)C(F)(F)C1(F)F,7.1
Clc1c2oc3c(c2c(Cl)c(Cl)c1Cl)c(Cl)c(Cl)c(Cl)c3Cl,8.6
Clc1c(Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c(Cl)c(Cl)c1Cl,8.16
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,5.76
n1cc(Sc2ccccc2)ccc1,3.15
CC1(C)OC(=O)C(=CC2=CC=C(S2)[N+]([O-])=O)C(=O)O1,3.04
c1cc(O)ccc1C(=O)C2=CSC(S(=O)(=O)N)=C2,1.41
OC(=O)c1ccccc1N2C(=O)CCC2=O,1.55
CC(=O)OCN1C(=O)c2ccccc2C1=O,1.15
s1cc(c2ccccc2)c(N(=O)(=O))c1S(=O)C,3.2
Oc2coc(CSc1ccccn1)cc2=O,1.14
CCN1C(=O)C(=O)c2ccccc2C1=O,1.13
CC(=O)Oc1cccc2ccc[n]c21,2.03
CC(=O)c1ccc(O)c2ncccc12,1.8
COC(=O)c1cc2ccccc2[n]c1,2.25
c1ccc2C(=O)C=C(NC)C(=O)c2c1,1.74
O=[n]1ccc(cc1)-c1ccccc1,0.93
NC(=O)c1cccc2ccccc21,1.88
NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=C(C=C1Br)[N+]([O-])=O,2.14
Nc1ccc(cc1)S(=O)(=O)c1ccc(Br)cc1,2.85
S1C=CN=C1c2ccc(C(C)C(=O)O)cc2Cl,3.39
O=C1C(Cl)C(CN1c1cc(ccc1)C(F)(F)F)CCl,3.36
OC(=O)C(c1ccc(Cl)cc1)n2cccc2,2.3
ClC1=CC=CC=C1CNC1=NC=NC2=C1NC=N2,2.76
ClC1=CC=CC=C1CNC1=NC=NC2=C1N=CN2,2.76
ClC1=CC=C(CNC2=NC=NC3=C2NC=N3)C=C1,2.9
ClC1=CC=C(CNC2=NC=NC3=C2N=CN3)C=C1,2.9
ClC1=CC(CNC2=C3N=CN=C3N=CN2)=CC=C1,2.89
ClC1=CC=CC(CNC2=NC=NC3=C2N=CN3)=C1,2.89
O=C(Nc1ccccc1)Nc1cc(Cl)[n]cc1,3.2
ClC1=CC(NC2=CC=CC=C2)=CC=C1,3.92
COC1=CC=C(C=C1)C(=O)\C=C\C=C(Cl)Cl,4.4
NC1=C(C=C(C=C1Cl)C1=CC(Cl)=C(N)C(=C1)S(O)(=O)=O)S(O)(=O)=O,-2.51
NC1=CC(Cl)=C(C=C1)S(=O)(=O)NC1=CC=CC=C1Cl,3.01
NC1=CC=C(C=C1)S(=O)(=O)NC1=CC(Cl)=CC=C1Cl,2.46
NC1=CC=C(C(Cl)=C1)S(=O)(=O)NC1=CC=C(Cl)C=C1,2.49
NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=C(Cl)C(Cl)=C1,2.66
NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC(Cl)=C1Cl,2.63
Nc1ccc(cc1Cl)-c1cc(Cl)c(N)cc1,3.51
ClC1=CC=CC=C1NNC1=CC=CC=C1Cl,5.1
[F:6][C:5]([F:7])([F:8])[C:4]1=[CH:9][C:10](=[CH:1][CH:2]=[CH:3]1)[N:11]1[CH2:19][C@@H:16]([CH2:17][Cl:18])[C@@H:14]([Cl:15])[C:12]1=[O:13],3.36
CCN1N=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12,1.5
CCOC(=O)C1=C(O)C2=CC=C(C=C2NC1=O)N(=O)=O,1.75
O=C(NN=Cc1ccco1)Nc2ccccc2,2.52
c1cccc(O)c1C=NNc2ncccc2,3.24
OC1=C(\C=N\NC2=NC=CC=C2)C=CC=C1,3.24
NNC(=O)c1cc([n]cc1)-c1ccccc1,1.36
NC(=O)c2cccc(Cc1ncccn1)c2,0.28
[NH2:13][C:12]1=[CH:14][CH:15]=[C:9]([CH:10]=[CH:11]1)\[N:1]=[N:2]/[C:3]1=[CH:8][CH:7]=[CH:6][CH:5]=[CH:4]1,3.41
Nc1ccc(cc1)/N=N/c1ccccc1,3.41
NC1=CC=C(C=C1)N=NC1=CC=CC=C1,3.41
Cc1cc2c([nH]c3ccccc23)[n]c1N,2.9
CC1=NC(N)=CC2=C1C1=CC=CC=C1N2,1.97
Cc1:[nH]:c(N):c:c2:[n]:c3ccccc3:c-2:1,1.97
CC1=C2C3=CC=CC=C3NC2=CC(=N1)N.CC(=O)O,1.97
Nc1ccc(cc1)-c1ccccc1,2.86
c1ccccc1Nc1ccccc1,3.5
C(c1ccccc1)c1cc[n]cc1,2.62
[ClH:14].[NH2:1][C:2]1=[C:7]([CH:6]=[CH:5][CH:4]=[CH:3]1)[C:8]1=[CH:13][CH:12]=[CH:11][CH:10]=[CH:9]1,2.84
NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=C(I)C=C1,2.85
CC(=O)NCC1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I,0.5
CC(=O)C(=Cc1ccc(F)cc1)C(C)=O,1.65
[Br-].FS(=O)(=O)C1=CC=C(C[N+]2=CC=CC=C2)C=C1,-1.44
O=C(N\N=C\C1=CC=CO1)NC1=CC=CC=C1,2.52
O=C(N\N=C\C1=COC=C1)NC1=CC=CC=C1,2.52
Cc1ccc(CN2C=C(F)C(=O)NC2=O)cc1,1.5
c1occc1C=NNC(=O)Nc2ccccc2,2.52
OC1=CC=C(CNC2=NC=NC3=C2NC=N3)C=C1,1.55
OC1=CC=C(CNC2=NC=NC3=C2N=CN3)C=C1,1.55
OC1=CC=CC(CNC2=NC=NC3=C2NC=N3)=C1,1.56
OC1=CC=CC(CNC2=NC=NC3=C2N=CN3)=C1,1.56
CC(=NNC(=O)c1ccncc1)c2cnccn2,1.2
C\C(=N\NC(=O)C1=CC=NC=C1)C1=CN=CC=N1,1.2
C\C(=N/NC(=O)C1=CC=NC=C1)C1=NC=CN=C1,1.2
CC1=NC(=O)C(C#N)=C(NCC2=CN=CC=C2)N1,0.29
Nc1[n]c[n]c2c1[n]c[n]2Cc1ccccc1,1.7
C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3,1.57
C(Nc1:[nH]:c:[n]:c2:[n]:c:[n]:c-2:1)c1ccccc1,1.57
C(NC1=NC=NC2=C1N=CN2)C1=CC=CC=C1,1.57
S=C(NN=Cc1ccco1)Nc2ccccc2,3.13
S=C(N\N=C\C1=CC=CO1)NC1=CC=CC=C1,3.13
Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)[N+]([O-])=O,2.14
CC1=CC=C(NS(=O)(=O)C2=CC=C(C=C2)[N+]([O-])=O)N=C1,1.07
Cn1c(c2ccc(C(=O)OC)cc2)ncc1N(=O)=O,1.63
CCC1=CN=C(\C=C\C2=CC=C(O2)N(=O)=O)N=C1,1.55
CCc1cnc(C=Cc2ccc(o2)N(=O)=O)nc1,1.55
COc1ccc(CN2C=C(F)C(=O)NC2=O)cc1,1.04
FC(F)(F)c1cc2NC(CCCC(=O)O)=NS(=O)(=O)c2cc1,1.24
CC(=O)NC1=NC2=CC3=C(C=C2S1)N=C(NC(C)=O)S3,3.13
CC(=O)C1=CC2=C(C=C1)C(O)=C(O)C=C2,2.32
[Na]OC(=O)COC1=C2C=CC=CC2=CC=C1,-1.5
Oc1ccc(cc1)Sc1ccc(O)cc1,3.34
O=S(=O)(c1ccccc1)c1ccccc1,2.4
OC(=O)Cc1cc2ccccc2cc1,2.81
OC(=O)CC1=C2C=CC=CC2=CC=C1,2.24
[OH:1][C:2]1=[CH:14][CH:13]=[C:5]([CH:4]=[CH:3]1)[C:6]1=[CH:12][CH:11]=[C:9]([OH:10])[CH:8]=[CH:7]1,2.7
C1=CC(=CC(=C1)O)C2=CC(=CC=C2)O,4.06
Oc2ccccc2c1cc(ccc1)O,4.06
O=C(Oc(c(c(ccc1)cc2)c1)c2)C,2.78
Cc1cc2c(cc1C)C(=O)C=CC2=O,2.49
[Na]OC(=O)C1CC1C#CC1=CC=CC=C1,-0.61
Oc1ccccc1-c1ccccc1,3.09
Oc1ccc(cc1)-c1ccccc1,3.2
Oc1cc(ccc1)-c1ccccc1,3.23
C1=CC=C2C=CC(C(=O)C)=C2C=C1,2.87
c1ccccc1Oc1ccccc1,4.21
[Na]OC1=CC=C(C=C1)C1=CC=CC=C1,0.41
[O-][N+](=O)C1=CC=CC(CNC2=NC=NC3=C2NC=N3)=C1,2.03
O=N(=O)C1=CC=CC(CNC2=NC=NC3=C2N=CN3)=C1,2.03
CC(=O)C1=CC2=C(C=C1)C=C(O)C(O)=C2,2.32
CC1C(=O)c2ccccc2C(=O)C=1OC,2.14
CC(=O)C(=Cc1cc(Cl)ccc1)C(C)=O,2.26
OC(=O)COc1cc2ccccc2cc1,2.53
CC(=O)C(=Cc1ccc(Cl)cc1)C(C)=O,2.32
CC(=O)C(=Cc1ccccc1Cl)C(C)=O,2.19
CC(=O)N[C@@H]1CC(=O)N(C1=O)C2=CC=C(C=C2)Cl,0.75
CC(=O)NC1CC(=O)N(C1=O)C1=CC=C(Cl)C=C1,0.75
Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1Cl,2.0
CCC(=O)Nc1cc[n]c2cc(Cl)ccc21,2.73
FC(F)(F)C(=NOCC1OCCO1)c1ccc(Cl)cc1,2.9
C(Cl)(Cl)(Cl)c1nc(C)nc(NCc2ccccc2)n1,3.86
ClCCO\N=C\NC1=CC(Cl)=C(OCC#C)C(Cl)=C1,3.7
ClCCON=CNc1cc(Cl)c(OCC#C)c(Cl)c1,3.7
Clc1ccc(c(Cl)c1)C3(Cn2cncn2)OCCO3,2.32
CC(=O)C(=Cc2ccc(Br)cc2)C(=O)C,2.75
c1nc(N)nc(N)c1Cc2c(Br)cc3OCOc3c2,2.48
c1ccccc1SSc1ccccc1,4.41
c1ccccc1Sc1ccccc1,4.45
O=S(c1ccccc1)c1ccccc1,2.06
O=S(=O)(Oc1ccccc1)c1ccccc1,3.06
[Na]OS(=O)(=O)C1=CC=C(C=C1)C1=CC=CC=C1,-0.67
OC(=O)COc1cccc2ccccc21,2.6
[CH3:1][C@H:2]([C:3]#[CH:4])[N:5]([CH3:6])[C:7](=[O:8])[NH:9][C:10]1=[CH:16][CH:15]=[C:13]([Cl:14])[CH:12]=[CH:11]1,3.0
n1c(N)nc(N)c(Cc2cc(OC)c(Cl)cc2)c1,1.87
C1=CC2=NN(C(C(=O)N)CCCC)N=C2C=C1,2.28
CC(=O)OCCOC[n]1c[n]c2c1NC(NC(C)=O)=NC2=O,-0.85
c1ccccc1C(=O)OCCN(C)C(=O)C,1.24
Nc1ccc2C(CCCC)OC(=O)c2c1,2.86
CN(C)c1ccc2C(C)(C)OC(=O)c2c1,2.42
O=C(c1ccccc1)N1CCCCC1,2.2
CC(C)C(c1ccc(OC)cc1)C#N,2.68
C[C@H](NC(=O)C1CC1)C1=CC=CC=C1,1.85
CN1CC(C)(C)C(=O)c2ccccc12,2.72
CN(C)C1=CC=C(\C=C\C(C)=O)C=C1,2.66
c1cc(N(C)C)ccc1C=CC(=O)C,2.66
CC(=O)NC1=NC2=C(N=CN2COCCOC(C)=O)C(=O)N1,-0.85
CCCC(=O)OCC1OC(C1O)N1C=C(I)C(=O)NC1=O,0.87
n1c(NC(=O)C)nc2n(COCCOC(=O)C)cnc2c1,-1.05
CC(=O)Nc1ncnc2n(cnc12)C3CC(O)C(CO)O3,-0.19
C1=NC2=C(N1)C(=NC=N2)SCCCCC(=O)NCC(=O)O,1.37
N1=CNC(C)=C1CSCCNC2=C(N(=O)=O)C(=O)C=CN2,-0.2
CC1=C(CSCCNC2=C(C(=O)C=CN2)[N+]([O-])=O)NC=N1,-0.2
NC1=NC(=O)C2=C(N1)N(C=N2)[C@H]1C[C@H](O)[C@@H](CO)C1=C,-0.8
COC1=CN=CC(=C1CC2=CN=C(N=C2N)N)OC,1.64
n1c(N)nc(N)c(Cc2cc(OC)nc(OC)c2)c1,1.64
COc1[n]c(ccc1Cc1c[n]c(N)[n]c1N)OC,2.01
CC(C)(C)[N+](\[O-])=C\C1=CC=C(C=C1)C(O)=O,1.1
CC(C)(C)N(=O)=Cc1ccc(cc1)C(O)=O,1.1
c1ccccc1C(=O)OCCC(=O)N(C)C,1.28
CCCNC(=O)COC(=O)c1ccccc1,1.88
C1=CC(=CC=C1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,-0.39
C1=CC(=CC=C1[N+](=O)[O-])O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,-0.18
C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O,-0.59
C1=CC(=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[N+](=O)[O-],-0.51
c1c(N(=O)(=O))cccc1OC2OC(CO)C(O)C(O)C2O,-0.51
CCCCCOC(=O)\C=C\C1=CC=C(O1)N(=O)=O,3.4
c1cc(N(=O)(=O))oc1C=CC(=O)OCCCCC,3.4
OCCN(C)C(=O)COC(=O)c1ccccc1O,0.86
CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)OC,0.33
c1cc(O)ccc1CC(NC(=O)C)C(=O)OC,0.33
NC(=O)c1ccccc1OCOC(=O)CCC,1.66
c1ccccc1C(=O)OCC(=O)N(C)CCO,0.58
c1ccccc1OCC(=O)N2CCOCC2,0.74
c1ccccc1C(=O)OCCCCC(=O)N,1.39
c1ccccc1C(=O)OCC(=O)NC(C)C,1.73
CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)OC,0.92
c1ccccc1CC(NC(=O)C)C(=O)OC,0.92
CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1,2.3
c1ccccc1C(=O)OCC(=O)N(C)CC,1.27
Nc2nc(N)c1c(cccc1n2)N3CCOCC3,1.11
CCCNC(=O)c1cccc2nc(N)nc(N)c12,0.83
COc1cc(Cc2c[n]c(N)[n]c2N)ccc1N,0.49
c1cc2N=NN(C(CC)C(=O)OCC)c2cc1,2.34
CCOC(CCCN1N=Nc2ccccc12)=O,1.86
CCC(=O)OCCCN1N=C2C=CC=CC2=N1,2.41
COC(=O)NC1=NCC(c2ccccc2)N1C,1.57
O=C1NC2=CC=CC=C2N1C1CCNCC1,1.14
c1ncccc1CC(=O)NN2CCC=CC2,0.05
C1=CC2=NN(C3CCCCC3)N=C2C=C1,3.63
c1cc2N=NN(C3CCCCC3)c2cc1,3.11
CCOP(=S)(OCC)O\N=C(\C#N)C1=CC=CC=C1,4.39
CCOP(=S)(O/N=C(\C#N)/c1ccccc1)OCC,4.39
CCOP(=S)(OCC)ON=C(C#N)C1=CC=CC=C1,4.39
CCOP(=S)(Oc1c[n]c2ccccc2[n]1)OCC,4.44
NC1C2CCC1c3ccccc3C2,1.63
c1ccc2C(CC3)CC(N)C3c2c1,2.29
C1C2(N)c3ccccc3CC2CC1,2.58
CN1CC=C(CC1)c1ccccc1,2.71
Ic1ccccc1OC2OC(CO)C(O)C(O)C2O,0.27
C1=CC(=CC=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)I,0.75
c1cc(I)ccc1OC2OC(CO)C(O)C(O)C2O,0.75
CCOC(=O)CCCN1N=C2C=CC=CC2=N1,2.41
C1=CC2=NN(C(CC)C(=O)OCC)N=C2C=C1,2.88
n1c(N)nc(N)c(Cc2cc(N)c(OC)cc2)c1,0.76
c1cc2N=NN(C(C)CC(=O)OCC)c2cc1,2.27
c1cc(N(=O)=O)ccc1C(C#N)=NOP(=O)(OCC)NCC,1.76
CCN[P+]([O-])(OCC)O/N=C(/C#N)\C1=CC=C(C=C1)[N+](=O)[O-],1.76
CCNP(=O)(OCC)O\N=C(/C#N)C1=CC=C(C=C1)[N+]([O-])=O,1.76
O=C1N(CC2CO2)C(=O)N(CC2CO2)C(=O)N1CC1CO1,-1.07
CC(C)C[C@@H](C(=O)O)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],3.25
CC(C)CC(Nc1ccc(cc1N(=O)=O)N(=O)=O)C(O)=O,3.25
CCCCC(Nc1ccc(cc1N(=O)=O)N(=O)=O)C(O)=O,3.25
CN1C(=O)N(C)C(=O)C(C(=O)COC(=O)C2CC2)=C1N,2.17
c1nc2N(C3C(O)C(O)C(CO)O3)C=Cc2c(SC)n1,0.09
CN(\N=N\C1=CC=C(C)C=C1)C(=O)OCOC(C)=O,3.28
CN(N=Nc1ccc(C)cc1)C(=O)OCOC(C)=O,3.28
CCCS(=O)C1=CC2=C(NC(NC(=O)OC)=N2)C=C1,1.27
C=CCN1C(=O)N(CC=C)C(=O)N(CC=C)C1=O,1.64
OC(=O)CCCCC[n]1[n]c2ccccc2[n]1,1.51
c1ccc2nnn(CCCCCC(=O)O)c2c1,0.86
CCOC(=O)C(C)(C)N1N=C2C=CC=CC2=N1,2.98
CCOC(=O)C(C)(C)N1N=NC2=C1C=CC=C2,2.6
C1=CC2=NN(C(C)CC(=O)OCC)N=C2C=C1,2.7
C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,-0.44
O=N(=O)c1ccccc1OC2C(O)C(O)C(O)C(CO)O2,-0.78
C1=CC=C(C(=C1)[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,-0.78
c1cc(N(=O)(=O))oc1C=CC(=O)NCC(C)(C)C,2.61
Oc1ccccc1C(=O)NCN1CCOCC1,1.27
CNC(CC1=CC=C(O)C=C1)C(=O)NC(C)=O,-0.32
CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NC,-0.32
CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C,-0.32
CC(=O)Nc1ccc(CCCC)cc1[N+]([O-])=O,3.1
C1CN2C(=O)C(C(=O)OCC)=CN=C2CC1C,0.66
C1C(C)N2C(=O)C(C(=O)OCC)=CN=C2CC1,0.62
CC1CN2C(=O)C(C(=O)OCC)=CN=C2CC1,0.71
CCOc1ccccc1OCC2CN=C(N)O2,1.24
CCC1(C2CCCCC=2)C(=O)NC(=O)NC1=O,1.77
CN1C(=O)NC(=O)[C@@](C)(C1=O)C1=CCCCC1,1.49
CN1C(O)=NC(=O)C(C)(C2CCCCC=2)C1=O,1.98
CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1,1.98
c1cc2N=C(C(CC)CC)NS(=O)(=O)c2cc1,1.88
CCC(CC)C1=NS(=O)(=O)C2=CC=CC=C2N1,1.88
CNC(CC1=CC=CC=C1)C(=O)NC(C)=O,0.4
CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC,0.4
CNC(=O)C(Cc1ccccc1)NC(=O)C,0.4
Cc1cccc(C)c1OCC2CN=C(N)O2,2.0
CC(C)(C)CNC(=O)\C=C\C1=CC=C(O1)N(=O)=O,2.61
N1C(=O)NC(=O)C=C=C1C(=O)OCCCCCC,1.76
Cc2cc(C)cc(OCC1CN=C(N)O1)c2,2.25
CCOC(=O)C1=CC=C(C=C1)NC(=O)NCOC,2.24
c1cc2N=NN(C(C(=O)N)CCCC)c2cc1,1.88
CC1(C)CC(=O)NN1C=NNC1=CC=CC=C1,0.26
CC1(CC(=O)NN1/C=N\NC2=CC=CC=C2)C,0.26
CC1(C)CC(=O)NN1\C=N\NC1=CC=CC=C1,0.26
CCOP(=O)(OCC)SCN1N=Nc2ccccc2C1=O,1.63
CCOP(=S)(OCC)SCN1N=Nc2ccccc2C1=O,3.4
CCOP(=O)(O\N=C(\C#N)C1=CC=CC=C1)N(C)C,3.29
CCOP(=O)(O\N=C(/C#N)C1=CC=CC=C1)N(C)C,3.29
CCOP(=O)(N(C)C)ON=C(C#N)c1ccccc1,3.29
O=P(NC=C)(NC=C)NC(=O)c3cc(OC)ccc3,0.86
O=P(NC=C)(NC=C)NC(=O)c3ccc(OC)cc3,1.08
COc1cccc(c1)C(=O)NP(=O)(N2CC2)N3CC3,0.86
COc1ccc(cc1)C(=O)NP(=O)(N2CC2)N3CC3,1.08
O=N(=O)c1ccccc1S(=O)(=O)NC(=O)C(CC)CC,2.17
COC1=C(C(C)=C(C=C1C(C)(C)C)N(=O)=O)N(=O)=O,4.0
[O-][N+](=O)c1ccc(cc1)OCCN1CCOCC1,1.54
NC(CO)C(=O)NC(CC1=CC=CC=C1)C(O)=O,-0.79
CN(OC)C(=O)Nc1ccc(C(=O)OCC)cc1,2.24
CC(=O)Nc1cc(N(=O)=O)ccc1OCCCC,2.26
Cc2cccc(OCC1CN=C(N)O1)c2C,2.25
Cc2ccc(C)c(OCC1CN=C(N)O1)c2,2.29
S=C=NCCCCCc1ccccc1,4.4
CN(\N=C\C1=CC=C(F)C=C1)P(=O)(N1CC1)N1CC1,0.48
CNC(=O)N(C)C(=O)Nc1cc(CC)ccc1F,3.23
CCNC(C)CC1=CC(=CC=C1)C(F)(F)F,3.36
CCN(CC)C(=O)SCc1ccccc1Cl,3.43
CCN(CC)C(=O)SCc1ccc(Cl)cc1,3.4
c3ccc(Cl)cc3O[Si]12OCCN(CCO2)CCO1,0.46
c3cc(Cl)ccc3O[Si]12OCCN(CCO2)CCO1,0.6
CCOC(=O)CC(CN)C1=CC=C(Cl)C=C1,0.77
NS(=O)(=O)c1c(Cl)cc2N=C(CCCCC)NS(=O)(=O)c2c1,2.01
CCCCCC1=NS(=O)(=O)C2=CC(=C(C=C2N1)Cl)S(=O)(=O)N,2.01
Clc1ccc(cc1)S(=O)(=O)NC(=O)NN2CCCCC2,0.84
CCCCNC(=N)NC(=O)c1ccc(Cl)cc1,3.08
CCCCN(C)C(O)=NC1=CC=C(Cl)C(Cl)=C1,4.1
c3ccc(Br)cc3O[Si]12OCCN(CCO2)CCO1,0.26
c3cc(Br)ccc3O[Si]12OCCN(CCO2)CCO1,0.58
Cc1cc(Br)cc(c1O)C(=O)NCCCC,4.21
CC(=O)Nc1ccc(CCCC)cc1Br,3.39
CN(/N=C\C1=CC=C(C=C1)Br)[P+](N2CC2)(N3CC3)[O-],0.31
CN(\N=C\C1=CC=C(Br)C=C1)P(=O)(N1CC1)N1CC1,0.31
c1cc(Br)ccc1C=NN(C)P(=O)(N2CC2)N3CC3,0.31
c1cc(F)ccc1C=NN(C)P(=O)(N2CC2)N3CC3,0.48
CN(/N=C\C1=CC=C(C=C1)F)[P+](N2CC2)(N3CC3)[O-],0.48
Cc2ccc(OCC1CN=C(N)O1)c(C)c2,2.23
CNC1=C2N=CN(C3OC(CO)CC3F)C2=NC(C)=N1,0.64
Cc2ccc(OCC1CN=C(N)O1)cc2C,2.1
CCc2ccc(OCC1CN=C(N)O1)cc2,2.27
O=C1C=C2CCCC2N=C2CCCCN12,0.72
O=C1C=C2CCCCC2N=C2CCCN12,0.83
O=C(Nc1ccccc1)NC1CCCC1,2.65
CC1CCN2C(=NC3=C(C2=O)CCC3)C1,1.22
CC1CCC2=NC3=C(CCC3)C(=O)N2C1,1.2
CC1=CN2C(CC1)NC1=C(CCC1)C2=O,1.22
CC1=CCCC2NC3=C(CCC3)C(=O)N12,1.2
CN1CCN(C(=O)c2ccccc2)CC1,0.35
CC1CN(CCN1)C(=O)C2=CC=CC=C2,0.35
C1CCN(CC1)\N=C\C1=CC=CC=C1,3.04
C1CCCCN1N=Cc2ccccc2,3.04
CN1CC=C(CC1)c1ccc(N)cc1,1.48
c1c(N)cccc1C2=CCN(C)CC2,1.47
O=C1O[Pt]2(N[C@@H]3CCC(C[C@H]3N2)C2=CC=CC=C2)OC1=O,-0.28
CN(C)C(N(C)C)=S(I)c1cc(C#N)ccc1,-1.1
CN(C)C(N(C)C)=S(I)c1ccc(C#N)cc1,-1.13
Cc1[n]c(NC)c2[n]c[n]([C@@H]3O[C@@H](C[C@@H]3F)CO)c2[n]1,0.64
C1=C(I)C(=O)NC(=O)N1C2C(O)C(COC(=O)C(C)C)O2,0.83
CCC(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)I)O,0.68
Clc1ccc2C(CCCC)OC(=O)c2c1,3.53
CCOP(=O)(OC(=CCl)c1ccc(Cl)cc1Cl)OCC,3.81
OC(=O)Cc1ccc(N(CCCl)C(=O)C)cc1,1.2
CCOC(=O)CN(c1ccccc1)C(=O)CCl,1.6
CC1(C)CON(Cc2ccccc2Cl)C1=O,2.5
O=C(c1ccccc1Cl)N1CCCCC1,2.8
COC(=O)NC1=NCC(c2ccccc2Cl)N1C,2.08
COC(=O)NC1=NCC(c2cc(Cl)ccc2)N1C,2.1
COC(=O)NC1=NCC(c2ccc(Cl)cc2)N1C,2.17
c1cc(Cl)ccc1C2=CCN(C)CC2,3.32
[H:12]\[C:11]([Cl:13])=[C:10](/[O:9][P:4](=[O:5])([O:3][CH2:2][CH3:1])[O:6][CH2:7][CH3:8])[C:14]1=[C:20]([Cl:21])[CH:19]=[C:17]([Cl:18])[CH:16]=[CH:15]1,3.81
c1cc(C(=O)N)ccc1C(O)C(CO)NC(=O)C(Cl)Cl,-0.48
C1C(O)C(COC(=O)CC)OC1N2C(=O)NC(=O)C(I)=C2,0.68
c1ccccc1C2=CCCCC2,4.53
CCOC(=O)C(=Cc1ccc(o1)[N+]([O-])=O)C(=O)OCC,2.5
COc2ccc(C1=NC(CS1)C(O)=O)c(O)c2OC,1.1
c1ccccc1C(=O)OCC(=O)N(C)CC(=O)O,0.67
CCS(=O)(=O)c1ccc(c2ccccc21)S(N)(=O)=O,1.24
CC1=C(C(O)=NC2=CC=CC=C2)S(=O)(=O)CCO1,0.74
COc1ccc(O)c(c1)C2=NC(C)(CS2)C(O)=O,1.8
COc2ccc(C1=NC(C)(CS1)C(O)=O)c(O)c2,1.7
c1ccccc1C(=O)OCC(=O)N(C)C(=O)C,1.58
c1cc(C(F)(F)F)ccc1N2C(N)=NC(N)=NC2(C)C,1.22
CN(C)CCOC(=O)c1ccc(cc1)C(F)(F)F,2.88
O1CCN(C)CC1(O)c2cc(C(F)(F)F)ccc2,1.39
COCCCNC(=O)C1=CC=CC=C1C(F)(F)F,2.0
CNC(=O)CCc1c[nH]c2ccccc12,1.23
Cc1cccc(Cc2c[n]c[nH]2)c1C,2.68
CC1=CC=CC(CC2=CNC=N2)=C1C,2.68
CC1=C(C(=CC=C1)C)CC2=CN=CN2,2.72
CC1=CC=CC(C)=C1CC1=CNC=N1,2.72
CC1=CC=CC(C)=C1CC1=CNN=C1,3.6
CC1=CC=C(CC2=CNC=N2)C=C1C,2.72
CC1=CC=C(CC2=CNC=N2)C(C)=C1,2.7
CC1=CC=C(C)C(CC2=CN=CN2)=C1,2.72
CC1=CC=C(C)C(CC2=CNC=N2)=C1,2.72
CC1=CC(CC2=CNC=N2)=CC(C)=C1,2.52
CC1NCCC2=C1NC1=CC=CC=C21,2.06
[Cl-].[Cl-].C[n+]1ccc(cc1)-c1cc[n+](C)cc1,-4.5
CCC[N+]1=CC=CC2=CC=CC=C12,-2.52
[Br-].CCC[n+]1cccc2ccccc12,-2.52
CC(NC(=O)C(N)CC1=CC(I)=C(O)C(I)=C1)C(O)=O,-0.17
CNC(=O)N(C)C(=O)Nc1cc(C(=O)OC)ccc1F,2.28
CNC(=O)N(C)C(=O)Nc1cc(C(=O)C)ccc1F,1.82
COC(=O)NC1=NCC(c2ccccc2F)N1C,1.53
N(=O)(=O)c1ccc2C(CCCC)OC(=O)c2c1,2.92
CC1OCCS(=O)C=1C(=O)Nc1ccccc1,0.64
c1ccccc1C(=O)OCC(=O)N2CCC2,1.2
CN(c1ccccn1)S(=O)(=O)c2ccc(N)cc2,1.3
CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1,1.49
CC1NCCC2=C1NC1=CC=C(C=C21)N(=O)=O,2.07
Cn2c1CNCCc1c3cc(ccc23)N(=O)=O,2.07
CN1CN2C(=O)c3ccccc3N=C2C1C,0.85
Cc1cc(C)[n]c(Nc2ccccc2)[n]1,2.84
[CH3:1][CH:1]1[CH2:1][C:1]2=[C:1]([NH:1][C:1]3=[C:1]2[CH:1]=[CH:1][CH:1]=[CH:1]3)[N:1]=[C:1]1[NH2:1],2.9
NNP(=O)(Oc1ccccc1)Oc1ccccc1,1.51
CCNc1cccc2ccccc21,3.45
CN(C)c1cccc2ccccc21,3.46
n1c(N)nc(N)c(Cc2c(OC)ccc(I)c2)c1,2.7
n1c(N)nc(N)c(Cc2cc(I)c(OC)cc2)c1,2.09
CN(C)C=NC1=C(I)C=C(I)C(CCC(O)=O)=C1I,3.73
CCCCC1=CC=C2N=C(NC2=C1)C(F)(F)F,4.27
CCCCC1=CC=C2NC(=NC2=C1)C(F)(F)F,4.27
COC(=O)C1(CCC1)S(=O)(=O)c1ccc(Cl)cc1,2.28
COC1=C(Cl)C=CC(=C1)C(=O)CCCC(O)=O,2.17
COc1ccc(cc1Cl)C(=O)CCCC(=O)O,2.17
O=C1C(=CC(=O)C(=C1N1CC1)N1CC1)N1CC1,-0.13
CCOC1=CC=CC(=C1)C2=NNC(=S)N(C2=O)C,2.67
O=CNC(C(OCC)=O)=CC1=CC=CC=C1,2.48
O=C1N(C)C(S)=NN=C1c2cc(OCC)ccc2,2.67
[H:8]\[C:7](=[C:9](\[NH:15][CH:16]=[O:17])[C:10](=[O:11])[O:12][CH2:13][CH3:14])[C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]1,2.48
OC(=O)CCCC1=CNC2=C1C=CC=C2,2.3
O=C(OCCCCC#N)C1=CC=CC=C1,2.04
OC(=O)C1=CC=C(CCCCC#N)C=C1,2.04
O=C1CCC(=O)N1c2ccccc2CC,0.64
O=C1CCC(=O)N1c2cc(CC)ccc2,1.04
O=C1CCC(=O)N1c2ccc(CC)cc2,1.1
CCCNC(=O)C1=Cc2ccccc2O1,2.65
CC(=O)c1c(C)n(C)c2ccccc12,2.03
COC(=O)c1ccsc1S(=O)(=O)NC(=O)Nc2nc(OC)nc(OC)n2,1.3
C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)CC#N)O)[N+](=O)[O-],-0.22
c1cc(N(=O)=O)ccc1C(O)C(CO)NC(=O)CC#N,-0.22
c1cc(N)ccc1S(=O)(=O)Nc2ccc(S(=O)(=O)N)cc2,0.35
c2ccccc2OCC(O)Cn1c(N(=O)(=O))ncc1,1.43
[CH3:16][C:15]1=[N+:17]([O-:18])[C:19]2=[C:5]([CH:4]=[CH:3][CH:2]=[CH:1]2)[N+:6]([O-:7])=[C:8]1[C:9](=[O:10])[NH:11][CH2:12][CH2:13][OH:14],-2.34
C[n]1c(COc2ccc(cc2)SC)[n]cc1[N+]([O-])=O,2.5
c2ccccc2OCCCn1c(N(=O)(=O))ncc1,2.38
Nc1cc(N)ccc1S(=O)(=O)c1ccc(N)cc1,0.38
CC1=CN=C(NS(=O)(=O)C2=CC=C(N)C=C2)C=C1,1.3
CCCNC(=O)C1=Cc2ccccc2N1,2.8
CC1N=C2C=CC=CN2C(=O)C=1CCC,1.75
CCC1N=C2C=CC=C(C)N2C(=O)C=1C,1.87
COC(=O)CC(SC1=CC=CC=C1)C(=O)OC,1.42
COc1ccc(cc1)C(=O)CCCC(O)=O,1.63
CCC1(CC2=CC=CC=C2)C(=O)O[Pt]2(N[C@@H]3CCCC[C@H]3N2)OC1=O,-0.18
OC(=O)COc1cc2CCCCc2cc1,2.67
CCCOC(=O)\C=C\OC1=CC=CC=C1,3.72
CCCOC(=O)C=COc1ccccc1,3.72
CCCC(=O)\C=C\C1=CC(O)=C(O)C=C1,2.61
c1cc(O)c(O)cc1C=CC(=O)CCC,2.61
C\C(O)=C(\CC1=CC=CC=C1)C(C)=O,1.89
CC(O)=C(Cc1ccccc1)C(C)=O,1.89
CC(=O)C(Cc1ccccc1)C(C)=O,1.89
CCOC1=CC=C(\C=C\C(C)=O)C=C1,2.73
CC(=O)C=Cc1ccc(cc1)OCC,2.73
CCC1(CC)OC(=O)c2ccccc12,2.69
O=C(OC(c1cccc2)CCCC)c12,2.8
COc1cc2OC(C)(C)C=Cc2cc1,3.35
O=C1CCC(CC1)c1ccccc1,2.3
CCC1=CC=C(\C=C\C(C)=O)C=C1,3.26
c1cc(CC)ccc1C=CC(=O)C,3.26
CCOP(=S)(OCC)N1C(=O)c2ccccc2C1=O,3.48
c1cc(C=O)ccc1OCC(=O)OC(C)C,1.88
[CH3:17][O:16][C:14](=[O:15])[CH2:13][C@H:8]([S:7][C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]1)[C:9](=[O:10])[O:11][CH3:12],1.96
CN(CC1=CC=CC=C1)\N=N\C1=C(N=CN1)C(N)=O,1.54
COC(=O)C1(CCC1)S(=O)(=O)c1ccccc1,1.63
CC(NC(=O)C(N)CC1=CC(I)=C(O)C=C1)C(O)=O,-1.1
OCC2OC(Oc1ccc(F)cc1)C(O)C(O)C2O,-0.42
CCOc1ncnc2n(cnc12)C3OC(CO)CC3F,0.8
C1=CC(=CC=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)Cl,0.26
OC1C(O)C(Oc2ccc(Cl)cc2)OC(CO)C1O,0.26
CCOP(=S)(OCC)SCN1C(=O)Oc2cc(Cl)ccc12,4.38
N1=NN(CC)N=C1Oc(c2)c(Cl)cc(c2)NC(=O)N(C)C,1.7
CCN1N=NN=C1Oc(c2)c(Cl)cc(c2)NC(=O)N(C)C,1.5
c1cc(N(=O)(=O))ccc1C(O)C(CO)NC(=O)C(Cl)C,0.98
Clc1ccc2N=C(CC(C)(C)C)NS(=O)(=O)c2c1,2.71
CC(C)(C)CC1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2,2.71
C[C@H](N1N=C(C(Cl)=C1C)C(F)(F)F)C(=O)N1CCOCC1,3.08
CS(=O)(=O)C1=CC=C(C=C1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl,-0.27
CS(=O)(=O)C1=CC=C(C=C1)[C@H](O)[C@H](CO)NC(=O)C(Cl)Cl,-0.27
c1cc(S(=O)(=O)C)ccc1C(O)C(CO)NC(=O)C(Cl)Cl,-0.27
c3c(Cl)cc(Cl)cc3O[Si]12OCCN(CCO2)CCO1,1.22
c1cc(NC(=O)N)ccc1C(O)C(CO)NC(=O)C(Cl)Cl,-0.6
COC1=CC=CC(CC2(C)C(=O)O[Pt]3(N[C@@H]4CCCC[C@H]4N3)OC2=O)=C1,-0.387
Cc1ccc(cc1)S(=O)(=O)C1(CC1)C(=O)OC,1.77
c1ccccc1CN(C)N=NC2=C(C(=O)N)N=CN2,1.54
CN(CC1=CC=CC=C1)/N=N/C2=C(NC=N2)C(=O)N,1.54
C1=C(C)N2C(=O)C(CC)=C(C)N=C2C=C1,1.86
NC1=NC(CS1)C2OCCc3ccccc23,1.79
COC(=O)C(=Cc1cnc(SC(C)=O)n1C)C(=O)OC,-0.43
c1cc2S(=O)(=O)N=C(CCCC(=O)O)Nc2cc1OC,0.12
[O-][N+](=O)c1cc(cc(C2CCCCC2)c1O)[N+]([O-])=O,4.12
c1cc2S(=O)(=O)N=C(CCCC(=O)O)Nc2cc1C,0.33
c1cc(N(=O)(=O))ccc1OCCN2C(=O)CCC2,1.33
c1ccccc1C(=O)OCC(=O)NC(C)C(=O)N,0.42
O=C1C(N2CC2)=C(OC)C(=O)C(N3CC3)=C1OC,0.17
c1ccccc1C(=O)OCC(=O)N(C)CC(=O)N,0.08
COC1=CC=C(C=C1OC)C1=C(N)ON=C1C,1.52
O=C1NC(=O)NC(=O)C1(CC=C)C2C=CCC2,1.51
c1ccc2N=C(C3CCCC3)NS(=O)(=O)c2c1,1.83
CN(C)c1cccc2c(cccc21)S(N)(=O)=O,2.01
O=C1C(N2C(C)C2)=CC(=O)C(N3C(C)C3)=C1,1.07
CCC1(NC(=O)N(C)C1=O)C1=CC=CC=C1,1.69
c1ccccc1CC2C(=O)N(CC)C(=O)N2,1.61
CCC1(C(=O)NCNC1=O)C1=CC=CC=C1,0.91
CCC1(CCC(=O)NC1=O)c2ccncc2,0.58
c1cc(C#N)ccc1C(=O)OCCN(C)C,1.43
CC(=O)NCCc1c[nH]c2ccccc12,1.41
COC(=O)Sc1ncc(C=C(C(=O)OC)C(=O)OC)n1C,0.49
CN1C=CSC1=NC1=C(C)C=C(C)C=C1,0.6
CN(CC1=CC=CC=C1)N\N=C1/N=CN=C1C(N)=O,1.54
C1CC2=CNN=C2C2CCC3=CNN=C3C12,0.3
c1ccc(C(#N))cc1N2C(N)=NC(N)=NC2(C)C,-0.24
N(=O)(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1ONC2CCCCC2,2.47
CC(C)NC(=O)C1=C(C=C(C(=C1)N1CC1)N(=O)=O)N(=O)=O,0.74
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,1.4
COC1=NC(OC)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1,1.63
COC1=NC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1OC,0.7
c1nc2C(=O)NC=Nc2n1C3CCC(COC(=O)C)O3,-0.9
Cc1[n]c(cc(NS(=O)(=O)c2ccc(N)cc2)[n]1)OC,0.61
CS(=O)(=O)Oc1ccccc1Cc2cnc(N)nc2N,0.71
CCN1C=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC1=O,1.12
n1c(N)nc(N)c(Cc2cc(O)c(O)c(OC)c2)c1,-0.31
n1c(N)nc(N)c(Cc2cc(O)c(OC)c(O)c2)c1,-0.04
c1nc(C)nc(C)c1NS(=O)(=O)c2ccc(N)cc2,0.59
n1cc(CC)cnc1NS(=O)(=O)c2ccc(N)cc2,0.9
n1c(N)nc(N)c(Cc2cc(OC)c(O)cc2)c1,0.64
n1c(N)nc(N)c(Cc2cc(O)c(OC)cc2)c1,0.74
COc1ccc(Cc2c[n]c(N)[n]c2N)cc1,1.34
COc1cccc(Cc2c[n]c(N)[n]c2N)c1,1.54
C1CC2=C([C@@H]3[C@@H]1C4=C(CC3)C=NN4)NN=C2,0.3
NC(=O)c1ccc2ccccc2c1,1.88
CC(=O)\C=C\C1=CC(=CC=C1)C#N,1.59
c1ccc(C#N)cc1C=CC(=O)C,1.59
c1ccccc1CC(CCC)N,2.79
[Cl-].CN1C=C[N+](COCC=C(C)C)=C1\C=N\O,-1.4
C1=CN=CN1CC(O)CN2C3CCCC23,0.37
NC(=N)NCCCCc1ccccc1,1.59
CC(C)[C@@H](N)Cc1ccccc1,2.59
CC(C)C(N)CC1=CC=CC=C1,2.59
Cc1cc(C)c(c(C)c1)N(C)C,4.41
CCCNCc1ccc(C)cc1,2.96
CCC(CC1=CC=CC=C1)NC,2.82
c1ccccc1C(CC)CNC,2.82
CCCCNCc1ccccc1,2.59
COc1cc(NC(=O)C(C)C)c(cc1)S(N)(=O)=O,1.37
CCCCCc1ccc(N)cc1,3.39
CN(C)CCCc1ccccc1,2.73
[Cl-].[NH3+]CCCCCC1=CC=CC=C1,-0.04
CN(C)C(N(C)C)=S(I)c1ccccc1,-0.68
CN(C)C(N(C)C)=S(I)c1ccc(O)cc1,-0.88
[Cl-].CN(CCOCC[N+]1=C(\C=N\O)N(C)C=C1)S(=O)(=O)C(F)(F)F,-1.63
[Cl-].CCCN(CC[N+]1=C(\C=N\O)N(C)C=C1)S(=O)(=O)C(F)(F)F,-0.69
[Cl-].CCN(CCC[N+]1=C(\C=N\O)N(C)C=C1)S(=O)(=O)C(F)(F)F,-1.02
[Cl-].CCN1C=C[N+](CCCN(C)S(=O)(=O)C(F)(F)F)=C1\C=N\O,-1.1
[Cl-].CN1C=C[N+](COCCC(C)=C)=C1\C=N\O,-1.41
[Cl-].CN1C=C[N+](COC2CCCC2)=C1\C=N\O,-1.46
[Cl-].CC\C=C\COC[N+]1=C(\C=N\O)N(C)C=C1,-1.3
[Cl-].CN1C=C[N+](COC(C)(C)C=C)=C1\C=N\O,-1.54
OCCCCCCNC1=NC=NC2=C1N=CN2,1.14
CCCOCCCNC1=C2N=CN=C2N=CN1,1.74
CCCOCCCNC1=NC=NC2=C1N=CN2,1.74
CC(C)CCCNC1=C2N=CN=C2N=CN1,3.06
CC(C)CCCNC1=NC=NC2=C1N=CN2,3.06
CCCCCCNC1=C2N=CN=C2N=CN1,3.16
CCCCCCNC1=NC=NC2=C1N=CN2,3.16
NC1=N\C2=C\CCN(CC=C)CCC2S1,1.48
S1C(N)=NC(C)=C1C(=O)CCN2CCCC2,1.74
COC1=CC(OC)=CC(NC(=O)NS(=O)(=O)N(C)S(C)(=O)=O)=C1,1.63
CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1,1.01
C1=CN=CN1CC(O)CN2CCC2C(=O)OC,-0.29
[Cl-].CCC(C)C(=O)OC[N+]1=C(\C=N\O)N(C)C=C1,-1.21
CC(C)(C)C(=O)OCN1C=C[N+](=C1/C=N/O)C.[Cl-],-1.36
[Cl-].CN1C=C[N+](COC(=O)C(C)(C)C)=C1C=NO,-1.36
CCN(CC)\N=N\C1=CC=C(C=C1)S(C)(=O)=O,2.6
CS(=O)(=O)c1ccc(N=NN(CC)CC)cc1,2.6
C1=CN=CN1CC(O)CN2C3CCOCC23,0.07
CCNc1ccc(cc1)NC(=O)N(C)OC,0.83
[Cl-].CCN(CC[N+]1=C(\C=N\O)N(CC)C=C1)S(=O)(=O)C(F)(F)F,-0.77
[Cl-].CN1C=C[N+](CCCCCNS(=O)(=O)C(F)(F)F)=C1\C=N\O,-1.13
N1C(=O)N(OCCCCCC)C(=O)C(Br)=C1C,2.48
CC1(C)N=C(N)N=C(N)N1c1ccc(N)cc1,-0.59
OCC1OC(CC1O)N1C=NC2=C1N=CNCC2O,-2.09
C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1,-2.6
N1N=C(C)C(N(=O)=O)=C1C(=O)N2CCCCCC2,1.15
CC1=C(C(=NN1)C(=O)N1CCCCCC1)N(=O)=O,1.15
Cc1[nH]nc(C(=O)NC2CCCCC2)c1N(=O)=O,1.71
CC1=NNC(C(=O)NC2CCCCC2)=C1N(=O)=O,1.71
c1cc(N(C)C)ccc1NC(=O)NNC(=O)C,0.11
CC(C)N(C)N=NC1=CC=C(C=C1)C(N)=O,2.02
CC(C)N(C)/N=N/c1ccc(cc1)C(N)=O,2.02
CCCN(C)N=NC1=CC=C(C=C1)C(N)=O,2.17
CCCN(C)/N=N/c1ccc(cc1)C(N)=O,2.17
CCN(CC)N=Nc1ccccc1C(=O)N,2.96
CCN(CC)\N=N\C1=CC=CC=C1C(N)=O,2.96
c1cc(C(=O)N)ccc1N=NN(CC)CC,2.26
CCN(CC)\N=N\C1=CC=C(C=C1)C(N)=O,2.26
c4nnnn4C13CC2CC(C3)CC(C2)C1,2.95
C1C2CC3CC1CC(C2)(C3)n4ncnn4,2.95
CCC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O,-1.09
COC(=O)C1CCN1CC(CN2C=CN=C2[N+](=O)[O-])O,-0.29
CCCCNC1=CC(=CC=N1)C1=NC(N)=NN1,2.15
OCCS(=O)(=O)c1cc(OC)c(OC)c(OC)c1,0.18
c1c(NCCCC)nccc1C2=NNC(N)=N2,2.15
CCS(=O)(=O)c1cc(OC)c(OC)c(c1)OC,1.05
CCOC(=O)C(C(=O)OC(C)C)=C1SCCS1,2.9
O=C(OCCCOC(=O)C(=C)C)C(=C)C,1.86
CCCCCOc1cccc(O)c1,3.63
CCCCCc1cc(O)c(O)cc1,3.11
OCCCCCC1=CC=CC=C1,2.89
CC1=CC(O)=C(C=C1)C(C)(C)C,4.11
[H]OC1=C([H])C([H])=C(C([H])=C1C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H],3.8
CCC(C)(C)C1=CC=C(O)C=C1,3.83
CCCCc1ccc(CO)cc1,3.0
CC(C)c1cc(ccc1[N+]([O-])=O)OP(=O)(OC)OC,2.57
CC(C)c1cc(ccc1[N+]([O-])=O)OP(=S)(OC)OC,4.05
O=P(OCCC)(Oc1ccc(N(=O)(=O))cc1)CC,2.2
COP(N)(=S)Oc1ccccc1C(=O)OC(C)C,2.7
CN(C)C(=S)NNC(=S)NN=C(C)c1ncccc1,1.25
C/C(=N/NC(=S)NNC(=S)N(C)C)/C1=CC=CC=N1,1.25
CN(C)C(=S)NNC(=S)N\N=C(/C)C1=NC=CC=C1,1.25
CNC1=CC=NC=C1S(=O)(=O)N\C(NC(C)C)=N\C#N,-0.65
CNc1ccncc1S(=O)(=O)NC(NC(C)C)=NC#N,-0.65
OCCCCCCNC1=NC=NC2=C1NC=N2,1.14
N1CCC(N(=O)=O)=C1NCCSCC2=C(C)NC=N2,-0.87
CC1=C(CSCCNC2=C(CCN2)[N+]([O-])=O)NC=N1,-0.87
[Br-].CC1=CC=CC(C[N+](C)(C)C)=C1,-1.99
FCCCCCCCCN1C=CN=C1N(=O)=O,2.72
CNc1nc(Cl)c(SC)c(n1)N2CCN(C)CC2,2.99
CCNc1[n]c(Cl)[n]c(NC2CCCCC2)[n]1,3.63
CC(=O)O[C@@H]1CCCC[C@H]1NC(=O)N(CCCl)N=O,1.93
CC(=O)O[C@H]1CCCC[C@H]1NC(=O)N(CCCl)N=O,1.98
CC(=O)OC1CCCCC1NC(=O)N(N=O)CCCl,1.98
N(CCCl)(N=O)C(=O)NC1CC(C(=O)OC)CCC1,1.89
[Cl-].CCC(CCCl)OC[N+]1=C(\C=N\O)N(C)C=C1,-1.12
[Cl-].CN1C=C[N+](COCC(C)(C)CCl)=C1\C=N\O,-1.0
[Cl-].CC(CCCCl)OC[N+]1=C(\C=N\O)N(C)C=C1,-1.23
[Cl-].CN1C=C[N+](CCCCCCCl)=C1\C=N\O,-1.09
C1=CN=CN1CC(O)CNC2C(Br)CCOC2,-0.17
[Cl-].CCN1C=C[N+](COCC(C)CBr)=C1\C=N\O,-0.94
[Cl-].CN1C=C[N+](COCC(C)(C)CBr)=C1\C=N\O,-0.81
CS(=O)(=O)c1ccc(cc1)OP(=S)(OCC)OCC,2.56
[CH3:1][CH2:2][O:3][P:4](=[S:5])([O:6][CH2:7][CH3:8])[O:9][C:10]1=[CH:15][CH:14]=[C:13]([CH:12]=[CH:11]1)[S@:16]([CH3:17])=[O:18],2.23
CS(=O)c1ccc(cc1)OP(=S)(OCC)OCC,2.23
CSc1ccc(cc1)OP(=O)(OCC)OCC,2.79
CSc1ccc(cc1)OP(=S)(OCC)OCC,4.16
C1C(OC(=O)C)CCCC1NC(=O)N(N=O)CCF,1.33
[Br-].CCCCCC[n+]1ccccc1,-2.03
CC(C)(O)CCS(=O)(=O)c1ccc(cc1)S(N)(=O)=O,-0.09
[I-].CCCCCC[N+]1=CC=CC=C1,-1.79
COC(=O)COC(=O)C(CC)(CC)C(=O)NC(=O)N,0.99
O=C1NC(=O)NC(=O)C1(CC)C(C)CC(O)C,0.35
CCN(CC)S(=O)(=O)c1cc(N)c(OC)cc1,1.7
CC(C)OC1=NC(=O)NC(=O)C1(CC)CC,1.86
C1(=O)NC(OC(C)C)=NC(=O)C1(CC)CC,1.44
[CH3:1][CH2:2][CH2:3][C@H:4]([CH3:5])[C:6]1([CH2:7][CH3:8])[C:9](=[O:10])[NH:11][C:12](=[O:13])[NH:14][C:15]1=[O:16],2.1
CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,2.1
CCC1(C(C)CCC)C(=O)NC(O)=NC1=O,2.1
O=C1NC(=O)NC(=O)C1(CC)CCCCC,2.24
[Na+].CCCC(C)C1(CC)C(=O)NC([O-])=NC1=O,2.1
[CH3:13][CH2:12][CH2:11][C@H:10]([CH3:14])[C:9]1([CH2:15][CH3:16])[C:1](=[O:2])[NH:3][C:4](=[S:5])[NH:6][C:7]1=[O:8],2.85
CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,2.85
CCC1(C(C)CCC)C(=O)NC(S)=NC1=O,2.85
CCC1(CCC(C)C)C(=O)NC(=S)NC1=O,2.98
[Na+].CCCC(C)C1(CC)C(=O)NC([S-])=NC1=O,2.1
CCCCCCN1C(=O)NC(=O)C(C)=C1,1.93
c1ncccc1CCN(CC)CC,1.23
n1cc(CCCCN(C)C)ccc1,1.49
CC[N+](C)(CC)C1=CC=CC=C1.[I-],-2.22
CCOP(=O)(OCC)SCc1ccccc1,3.21
NS(=O)(=O)c1ccc(cc1)SCCCCCO,1.04
CN(C)\N=N\C1=CN(C2OC(CO)C(O)C2O)C(=O)NC1=O,-1.82
c1c(OC)c(OC)ccc1CC(N)C,1.2
CCCCn1ccc(=O)c(O)c1CC,1.22
CC1=C(O)C(=O)C=CN1CCCCC,1.24
COc1ccccc1OCCN(C)C,1.42
COc1ccc(cc1)OCCN(C)C,1.23
CN(C)CCOc1cc(OC)ccc1,1.69
Cc1ccc(cc1)N(CCO)CCO,1.09
CNC(C)Cc1ccc(OC)cc1,1.91
c1ccccc1C(O)C(C)N(C)C,1.7
C[C@@H](N)COC1=C(C)C=CC=C1C,2.15
[CH3:1][C@H:2]([NH2:3])[CH2:4][O:5][C:6]1=[C:12]([CH3:13])[CH:11]=[CH:10][CH:9]=[C:7]1[CH3:8],2.15
CC(N)COC1=C(C)C=CC=C1C,2.15
CCCCNc1ccccc1OC,2.85
CCN(CC)c1ccc(CO)cc1,2.29
CN(C)(=O)CCCc1ccccc1,-0.04
CN(C)CCOc1ccccc1C,2.23
CN(C)CCOc1cc(C)ccc1,2.05
Cc1ccc(cc1)OCCN(C)C,2.17
CN(C)N=NC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,-1.82
C1=C(N=NN(C)C)C(=O)NC(=O)N1C2C(O)C(O)C(CO)O2,-1.82
CCCCc1c(O)c(=O)cc(C)n1C,0.9
COC1=CC=C(C[C@H](C)N)C=C1OC,1.0
CC(C)(O)CCSc1ccc(cc1)S(N)(=O)=O,1.4
[CH3:7][O:6][C:5]1=[C:2]([O:3][CH3:4])[CH:1]=[C:10]([CH2:11][C@@H:12]([CH3:14])[NH2:13])[CH:9]=[CH:8]1,1.2
c1cc(S(=O)(=O)N)ccc1CCCCCO,1.04
CC(C)NCC(O)C1=CC(O)=CC(O)=C1,1.0
CC(C)NCC(O)C1=CC(O)=C(O)C=C1,1.4
COC1=CC(C(O)C(C)N)=C(OC)C=C1,0.8
CC1=C(O)C(=O)C=CN1CCCOCC,0.12
CCc1c(O)c(=O)ccn1CCCCO,-0.28
COc1c(cc(CCN)cc1OC)OC,0.78
[Cl-].CC(C)[NH2+]CC(O)C1=CC(O)=C(O)C=C1,-2.69
CC(C)NCC(C1=CC(=C(C=C1)O)O)O.Cl,-2.69
CSc1cc(OC)c(CCN)cc1OC,1.81
[CH3:6][O:5][C:4]1=[C:7]([O:8][CH3:9])[C:10]([CH2:11][C@@H:12]([CH3:14])[NH2:13])=[CH:1][CH:2]=[CH:3]1,1.49
COC1=C(OC)C(C[C@H](C)N)=CC=C1,1.49
c1ccc(OC)c(OC)c1CC(N)C,1.49
[CH3:7][O:6][C:5]1=[CH:8][CH:13]=[C:2]([O:1][CH3:14])[C:3]([CH2:9][C@@H:10]([CH3:12])[NH2:11])=[CH:4]1,1.72
COC1=CC=C(OC)C(C[C@H](C)N)=C1,1.88
COC1=CC(CC(C)N)=C(OC)C=C1,1.72
[CH3:5][O:4][C:3]1=[CH:2][CH:1]=[C:10]([CH2:11][C@@H:12]([CH3:14])[NH2:13])[C:7]([O:8][CH3:9])=[CH:6]1,1.75
COC1=CC=C(C[C@H](C)N)C(OC)=C1,1.75
COc1cc(OC)ccc1CC(N)C,1.75
CC(NCCS(C)(=O)=O)C1=CC2=C(S1)SC(=C2)S(N)(=O)=O,-0.26
c1cc(OC)cc(N)c1S(=O)(=O)NC(=O)C(C)C,1.58
CC(=O)\C=C\C1=CC=C(C=C1)C#N,1.64
Oc1c(NC(=O)CCC)ccc(C)c1,2.26
CNC(=O)Oc1c(C)cc(C)c(C)c1,2.52
CC1=CC(=C(C(=C1)OC(=O)NC)C)C,3.4
CCc1cccc(C)c1NC(=O)OC,1.99
CCc1cccc(OC(=O)N(C)C)c1,2.47
CCc1ccc(OC(=O)N(C)C)cc1,2.55
CCOC(=O)c1cccc(c1)N(C)C,3.19
CNC(=O)Oc1ccccc1CCC,2.4
CCCC1=CC=CC(OC(=O)NC)=C1,2.64
CCCC1=CC=C(OC(=O)NC)C=C1,2.72
CCOc1ccccc1C(=O)NCC,2.4
OCC(CO)(CO)NC(=O)Nc1ccccc1,0.43
CCCCOC(=O)Nc1ccccc1,3.3
CCCCOC(=O)C1=CC=C(N)C=C1,2.87
CCCCOc1ccc(cc1)C(N)=O,2.48
n1cc(C(=O)OCCCCC)ccc1,2.55
O1CCN(C)CC1(O)c2ccccc2,1.54
O1CCN(C)C(c2ccccc2)C1(O),0.99
c1ccccc1C(=O)OCCN(C)C,2.06
c1ccccc1CCOC(=O)N(C)C,2.4
CC(C)(C)[N+](\[O-])=C\C1=C(O)C=CC=C1,1.3
CNC(C)Cc2ccc1OCOc1c2,2.15
CNC(=O)Oc1ccc(C(C)C)cc1,2.57
CNC(=O)Oc1cc(ccc1)C(C)C,2.63
CNC(=O)Oc1ccccc1C(C)C,2.31
COC1=C(OCC(O)COC(N)=O)C=CC=C1,0.61
c1cc(S(=O)(=O)N)ccc1CCCOC(=O)C,0.98
CCCCOC(=O)c1ccc(cc1)S(N)(=O)=O,2.34
CCOC(=O)[C@H](CC1=CC(=C(C=C1)O)O)N,0.28
c1c(O)c(O)ccc1CC(N)C(=O)OCC,0.28
CNC(=O)Oc1cc(ccc1)OC(C)C,1.96
CNOC(=O)C1=C(OC(C)C)C=CC=C1,1.52
CCCCOC1=C(C=CC(N)=C1)C(O)=O,1.24
CCOC(=O)[C@H](CC1=CC=C(C=C1)O)N,0.72
c1cc(O)ccc1CC(N)C(=O)OCC,0.72
CN(C)C(=O)OCc1cc(OC)ccc1,2.09
COc1ccc(COC(=O)N(C)C)cc1,2.2
CNC(=O)Oc1cc(C)c(SC)c(C)c1,2.92
CCSCc1ccccc1OC(=O)NC,2.04
CN(C)C(=O)OCc1ccc(SC)cc1,2.86
C1=CC=C(C=C1)CCC[C@H](C(=O)O)N,-0.36
[NH3+][C@@H](CCCC1=CC=CC=C1)C([O-])=O,-0.36
c1ccccc1CCCC(N)C(=O)O,-0.36
Cc1ccc(COC(=O)N(C)C)cc1,2.63
CC(C)(C)N(=O)=Cc1ccccc1O,1.3
CC(C)(C)[N+](\[O-])=C\C1=CC(O)=CC=C1,1.0
CC(C)(C)N(=O)=Cc1cccc(O)c1,1.0
CC1=C(N=CN1)CSCCNC2=NC=CC(=O)N2,0.02
CC1=C(CSCCNC2=NC(=O)C=CN2)NC=N1,0.02
N1=CNC(C)=C1CSCCNC2=NC(=O)NC=C2,-0.4
CC1=C(CSCCNC2=NC(=O)NC=C2)NC=N1,-0.4
CC1=C(N=CN1)CSCCNC2=CC=NC(=O)N2,-0.4
COC1=NC(N)=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,-1.0
CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O,-0.52
OC1C(n2c3c(c(ncn3)NC)nc2)OC(C1O)CO,-0.52
n1cnc2n(C3OC(CO)C(O)C3)cnc2c1NC,-0.19
CC1=C(CSCCNC2=C(C=CN2)N(=O)=O)NC=N1,1.04
N1C=CC(N(=O)=O)=C1NCCSCC2=C(C)NC=N2,1.04
CN(C)N=Nc1ccccc1C(=O)NNC(=O)C,1.18
CN(C)\N=N/C1=CC=CC=C1C(=O)NNC(C)=O,1.18
CN(C)\N=N\C1=C(C=CC=C1)C(=O)NNC(C)=O,1.18
CN(C)N=Nc1ccccc1C(=O)NCC(=O)N,1.18
CN(C)\N=N\C1=CC=CC=C1C(=O)NCC(N)=O,1.18
n1cnc2n(CCCC)cnc2c1NC(=O)C,0.55
C1CCCN(CC1)C1=C2N=CN=C2N=CN1,2.53
C1CCCN(CC1)C1=NC=NC2=C1N=CN2,2.53
CC1(C)N=C(N)N=C(N)N1c1ccccc1,0.28
N1C=CC(=O)N=C1NCCSCC2=C(C)NC=N2,0.02
CC(C)(C)C(=O)Nc1ccccc1,1.99
CC(C)(C)[N+](\[O-])=C\C1=CC=C(O)C=C1,0.6
CC(C)(C)N(=O)=CC1=CC=CC=C1,1.26
CC(C)(C)N(=O)=Cc1ccc(O)cc1,0.6
CN1CCOC(C1)(C2=CC=CC=C2)O.Cl,1.54
CC1=CC=CC(=C1)C1COCCN1,1.52
Cc1cc(C2CNCCO2)ccc1,1.52
CC1NCCOC1C1=CC=CC=C1,1.7
CC(C)CC(=O)NC1=CC=CC=C1,2.51
CC(C)c1ccccc1NC(=O)C,1.71
CC(=O)Nc1c(C)c(C)c(C)cc1,1.76
CC(=O)Nc1cc(C)c(C)c(C)c1,2.5
Cc1cccc(CC)c1NC(C)=O,1.41
CCC(C)C(=O)Nc1ccccc1,2.56
c1cc(CCC)ccc1NC(=O)C,2.75
CCN(CC)C1=CC=C(C=O)C=C1,2.72
CCN(CC)C(=O)c1ccccc1,1.25
C(c1ccccc1)N1CCOCC1,1.58
CCCCCC(=O)c1ccncc1,2.9
COc2ccc1CN(C)CCc1c2,2.32
CC(C)(C)c1ccc(cc1)C(N)=O,2.51
CC(C)(C)/[N+](/[O-])=C/c1ccccc1,1.26
[CH3:12][O:11][C:10]1=[CH:13][CH:14]=[CH:15][CH:16]=[C:9]1[O:8][CH2:7][C@@H:5]([OH:6])[CH2:4][O:3][C:2]([NH2:17])=[O:1],0.61
COC(=O)c1cc(S(=O)(=O)N)ccc1SCCCO,0.74
COC(=O)c1cc(S(=O)(=O)N)ccc1S(=O)(=O)CCCO,-0.3
C1CN2C(=O)C(C(=O)OCC)=CNC2CC1,0.57
CC[C@@H]1[C@H](CC2=CN=CN2C)COC1=O,0.2
CCC1C(CC2=CN=CN2C)COC1=O,0.12
NCCCNC(=O)c1ccccc1OC,0.2
COC1=CC=C(C=C1)C(=O)[N-][N+](C)(C)C,-0.03
c1ncccc1CCCOC(=O)N(C)C,1.44
CN(C)C(=O)Oc1cccc(c1)N(C)C,1.93
NCCCCNC(=O)c1ccccc1,0.58
CN(C)C(=O)Nc1cc(C)cc(C)c1,1.9
Cc1cccc(C)c1NC(=O)CCN,0.62
CC(N)C(=O)NC1=C(C)C=CC=C1C,0.76
CCCCNc1ccccc1C(N)=O,2.33
COc1ccccc1N1CCNCC1,1.67
C[N+](C)(C)CC1=CC(=CC=C1)C(N)=O,-2.8
CN(C)CCNC(=O)c1ccccc1,1.1
c1ccccc1CNC(=O)CN(C)C,1.11
[Br-].C[N+](C)(C)Cc1cc(ccc1)C(N)=O,-2.8
c1ncccc1CCN2CCCC2,1.34
C(C1CCCCN1)C1=CN=CC=C1,1.49
C(N1CCCCC1)C1=CC=CN=C1,1.49
Cc1cc(ccc1N(C)C)OC(=O)NC,1.9
CCCCNC(=O)Cn1cccc(O)c1=O,0.33
CN1CCCCC1C1=CN=CC=C1,0.96
CC1=C(O)C(=O)C=CN1CCC(=O)NCC,-0.82
CC(N)Cc1c(OC)cc(N(=O)(=O))c(OC)c1,1.74
NC(=O)NC(=O)C(C(=O)OC)(CC=C)CC=C,1.37
CCCCCCOC(=O)C1=CC(=O)NC(=O)N1,1.76
c1cc(N(C)C(=O)C)ccc1S(=O)(=O)N(C)C,0.23
CC(C)C(=O)Nc1cc(C)ccc1S(=O)(=O)N,1.45
Nc1cc(C)ccc1S(=O)(=O)NC(=O)C(C)C,1.65
c1ccccc1S(=O)(=O)NC(=O)N(CC)CC,0.99
CCCCNC(=O)c1ccc(S(=O)(=O)N)cc1,1.05
c1ccccc1S(=O)(=O)NC(=O)NC(C)(C)C,1.95
C1(=O)NC(=O)C2(CCCCCCC2)C(=O)N1,1.79
CC1=C(O)C(=O)C=CN1CCC(=O)N(C)C,-1.16
[CH3:15][CH:14]([CH3:16])[NH:13][CH2:12][C@@H:2]([OH:1])[C:3]1=[CH:11][CH:10]=[C:6]([CH:5]=[CH:4]1)[N:7](=[O:8])=[O:9],1.28
CC(C)NCC(O)c1ccc(cc1)N(=O)=O,1.28
C1(=O)NC(=O)NC(=O)C1(CC=C)C(C)(C)C,1.64
CC\C=C(/C)C1(CC)C(=O)NC(=O)NC1=O,1.57
[CH3:1][CH2:2][C@@H:3]([CH3:4])[C:5]1([CH2:6][CH:7]=[CH2:8])[C:9](=[O:10])[NH:11][C:12](=[O:13])[NH:14][C:15]1=[O:16],1.47
CCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,1.47
CC(C)=CCC1(CC)C(=O)NC(=O)NC1=O,1.73
CCC(=O)NCc1c(O)c(=O)cc(C)n1C,-0.72
CN1CCCC[C@H]1C2=CN=CC=C2,0.96
CN(C)CC\C=C\C1=CC=CN=C1,1.68
CC(C)CCC1=CC=CC=C1,4.9
COC1N(C2CC(N=[N+]=N)C(CO)O2)C(=O)NC(=O)C1(C)Cl,0.84
CC(C)NC(=N)NC(=N)NC1=CC=C(Cl)C=C1,2.53
CCCN=C(N)/N=C(\N)/NC1=CC=C(C=C1)Cl,2.63
CCC/N=C(\N)/N=C(\N)/Nc1ccc(Cl)cc1,2.63
CCCNC(=N)NC(=N)NC1=CC=C(Cl)C=C1,2.63
NS(=O)(=O)c1c(Cl)cc2NC(C(C)(C)C)NS(=O)(=O)c2c1,0.36
CN(C)C(N(C)C)=S(I)c1c(Cl)cccc1,-0.19
CN(C)C(N(C)C)=S(I)c1ccc(Cl)cc1,-0.2
CN(C)C(N(C)C)=S(I)c1cc(Cl)ccc1,-0.17
c1c(OC)c(Br)c(OC)cc1CC(N)C,2.44
COC1=CC(Br)=C(OC)C=C1CC(C)N,2.58
COC1N(C2CC(N=N#N)C(CO)O2)C(=O)NC(=O)C1(C)Br,1.12
COC1N(C2CC(N=[N+]=N)C(CO)O2)C(=O)NC(=O)C1(C)Br,1.12
CN1N=CC(Br)=C1C(=O)N1CCCCCC1,2.63
CN(C)C(N(C)C)=S(I)c1c(Br)cccc1,0.06
CN(C)C(N(C)C)=S(I)c1ccc(Br)cc1,0.06
CN(C)C(N(C)C)=S(I)c1cc(Br)ccc1,0.01
Cc1ccc(cc1)C(C)(C)C,5.17
CCC(C)(C)C1=CC=CC=C1,4.647
c(cccc1)(c1)CCCCC,4.9
CC(C)N=C(N)/N=C(\N)/NC1=CC=C(C=C1)Cl,2.53
COC1N(C2CC(N=N#N)C(CO)O2)C(=O)NC(=O)C1(C)Cl,0.84
CN(C)CCC=CC1=CC=CN=C1,1.68
CC(C)N(Cl)CC(O)C1=CC(O)=C(O)C=C1,-2.69
CN(C)\N=C\CCC1=CC=CC=C1,2.05
c1ccccc1CCC=NN(C)C,2.05
Cc1ccccc1N1CCNCC1,2.14
COC1N(C2CC(N=N#N)C(CO)O2)C(=O)NC(=O)C1(C)I,1.03
COC1N(C2CC(N=[N+]=N)C(CO)O2)C(=O)NC(=O)C1(C)I,1.03
CN(C)C(N(C)C)=S(I)c1c(N(=O)=O)cccc1,-0.92
CN(C)C(N(C)C)=S(I)c1cc(N(=O)=O)ccc1,-0.88
CN(C)C(N(C)C)=S(I)c1c(I)cccc1,0.3
CN(C)C(N(C)C)=S(I)c1ccc(I)cc1,0.28
CN(C)C(N(C)C)=S(I)c1cc(I)ccc1,0.29
CCCCCCNC(=O)N1C=C(F)C(=O)NC1=O,2.63
CN(C)C(N(C)C)=S(I)c1ccccc1F,-0.55
CN(C)C(N(C)C)=S(I)c1ccc(F)cc1,-0.58
CN(C)C(N(C)C)=S(I)c1cc(F)ccc1,-0.53
O=P(OCC)(OCC)Oc1cc(Cl)c(SC)cc1,2.94
O=P(OCC)(OCC)Oc1c(Cl)cc(SC)cc1,3.05
S=P(OCC)(OCC)Oc1cc(Cl)c(SC)cc1,5.06
S=P(OCC)(OCC)Oc1c(Cl)cc(SC)cc1,4.4
CCOP(=S)(OCC)SCSc1ccc(Cl)cc1,5.33
[Cl-].CN1C=C[N+](CCN2CCOCC2)=C1\C=N\O,-2.91
Cc1[n]c([n]c(OC(=O)N(C)C)c1C)N(C)C,1.7
[Cl-].CN1C=C[N+](CCCC(C)(C)N(=O)=O)=C1\C=N\O,-2.18
c1ccc(C(F)(F)F)cc1N2C(=O)CCC2(=O),1.26
Cc1ccc(C=C(C#N)C#N)cc1,2.4
CC(=C(C#N)C#N)c1ccccc1,2.1
C1=CC=C2C3C=CN=CC3=NC2=C1,3.17
[NH:1]1[C:1]2=[C:1]([CH:1]=[CH:1][CH:1]=[CH:1]2)[C:1]2=[C:1]1[CH:1]=[N:1][CH:1]=[CH:1]2,3.17
c1ccccc1NC(=O)N2C(=O)NC(=O)C(F)=C2,1.5
CC(O)(C(=O)NC1=CC=C(C(=C1)C(F)(F)F)[N+]([O-])=O)C(F)(F)F,3.21
c1c(C(F)(F)F)c(N(=O)=O)ccc1NC(=O)C(C)C(F)(F)F,3.71
C1C(C(=O)NC1=O)C2=CC(=CC=C2)C(F)(F)F,1.26
c1cccc(C(F)(F)F)c1N2C(=O)CCC2(=O),0.76
c1cc(C(F)(F)F)ccc1N2C(=O)CCC2(=O),1.45
N1N=C(C)C(N(=O)=O)=C1C(=O)NCCCCCC,2.46
CC(=O)C(=N/NC1=CC=C(SC(F)(F)F)C=C1)\C#N,5.04
[CH3:19][C:17](=[O:18])[C:14](=[N:13]\[NH:12][C:11]1=[CH:1][CH:2]=[C:3]([S:4][C:5]([F:6])([F:7])[F:8])[CH:9]=[CH:10]1)\[C:15]#[N:16],5.04
CC(=O)C(C#N)=NNc1ccc(cc1)SC(F)(F)F,5.04
COC(=O)C(=N\NC1=CC=C(C=C1)S(=O)(=O)C(F)(F)F)\C#N,4.22
COC(=O)C(=NNc1ccc(cc1)S(=O)(=O)C(F)(F)F)C#N,4.22
COC(=O)C(=N/NC1=CC=C(SC(F)(F)F)C=C1)\C#N,4.3
c1cc(SC(F)(F)F)ccc1NN=C(C(#N))C(=O)OC,4.3
COC(=O)C(=N/NC1=C(C=CC=C1)C(F)(F)F)\C#N,3.7
[CH3:19][O:18][C:16](=[O:17])[C:13](=[N:12]\[NH:11][C:10]1=[CH:1][CH:2]=[CH:3][CH:4]=[C:5]1[C:6]([F:7])([F:8])[F:9])\[C:14]#[N:15],3.7
CC1=C(C=C(C#N)C#N)C=CC=C1,2.1
O1C=CC(=C1)C1N=C2C=CC=CC2=N1,2.67
[NH:1]1[C:1]2=[C:1]([CH:1]=[CH:1][CH:1]=[CH:1]2)[N:1]=[C:1]1[C:1]1=[CH:1][CH:1]=[CH:1][O:1]1,2.67
Oc1ccc(CC#N)c2cccnc12,1.81
CC1=NC(=CS1)C#CC1=CC=CN=C1,2.1
CC1=NC(=CS1)C#CC1=CC=NC=C1,2.1
[O-][N+](=O)C1=CC=C(O1)\C=C1/SC(=O)N(CC=C)C1=O,2.22
[O-][N+](=O)C1=CC=C(O1)\C=C1\SC(=O)N(CC=C)C1=O,2.22
o1c(N(=O)(=O))ccc1C=C2C(=O)N(CC=C)C(=O)S2,2.22
CN1C(=O)S\C(=C/C=C/C2=CC=C(O2)[N+]([O-])=O)C1=O,1.4
o1c(N(=O)(=O))ccc1C=CC=C2SC(=O)N(C)C2(=O),1.4
NC(=O)C(=Cc1ccc(o1)N(=O)=O)c2ccco2,0.15
NC(=O)C(=C/C1=CC=C(O1)[N+]([O-])=O)\C1=CC=CO1,0.15
NC(=O)C(=C/C1=C(OC=C1)[N+]([O-])=O)\C1=CC=CO1,0.15
CCN1C(=O)C(=O)c2c(cccc2C1=O)N(=O)=O,0.82
O=C1NC(=O)C(=O)C(=O)N1Cc2ccccc2,1.02
c1ccc2N=C(c3ccco3)NS(=O)(=O)c2c1,1.06
C1=CC=C2C(=C1)NC(=NS2(=O)=O)C3=CC=CO3,1.06
[O:14]=[C:13]1[O:15][C:16]2=[CH:1][CH:2]=[CH:3][CH:4]=[C:5]2[C:6](=[CH:12]1)[C:7]1=[N:8][O:9][CH2:10][NH:11]1,1.98
c1ccc2N=C(c3cccs3)NS(=O)(=O)c2c1,1.68
C1=CC=C2C(=C1)NC(=NS2(=O)=O)C3=CC=CS3,1.68
c1ccc(C(#N))cc1N2C(=O)CCC2(=O),0.02
O=C(c1ccccc1)c2ccnnc2,1.09
c1cccc(C(F)(F)F)c1NN=C(C(#N))C(=O)OC,3.7
COC(=O)C(=N/NC1=CC=C(C=C1)C(F)(F)F)\C#N,3.79
[CH3:19][O:18][C:16](=[O:17])[C:13](=[N:12]\[NH:11][C:10]1=[CH:1][CH:2]=[C:3]([CH:8]=[CH:9]1)[C:4]([F:5])([F:6])[F:7])\[C:14]#[N:15],3.79
c1c(Cl)c(C)c(Cl)cc1C2=NNC(=O)C=C2,3.2
S=C=Nc1cccc2ccccc21,4.34
c1ccc2ccc(N=C=S)cc2c1,4.34
S1C=NC(=C1)C#CC1=CC=CC=C1,2.6
S1C=CN=C1C#CC1=CC=CC=C1,3.2
O=C1NC2=C3C=COC3=CC=C2C=C1,1.82
c1ccc2ccccc2c1N(=O)=NC(#N),3.17
C1=C(F)C(=O)NC(=O)N1C(=O)Oc2ccccc2,0.64
N1C(=O)N(C(=O)Oc2ccccc2)C(=O)C(F)=C1,1.73
O=C(c1ccccc1)N1C(=O)NC=C(F)C1=O,0.8
COC(=O)C(=N\NC1=C(C=CC(=C1)C(F)(F)F)[N+]([O-])=O)\C#N,3.44
COC(=O)C(=NNC1=C(C=CC(=C1)C(F)(F)F)N(=O)=O)C#N,3.44
COC(=O)C(=NNC1=C(C=C(C=C1)C(F)(F)F)[N+](=O)[O-])C#[NH+],3.44
COC(=O)C(=N/NC1=CC=C(C=C1[N+]([O-])=O)C(F)(F)F)\C#N,3.44
[CH3:22][O:21][C:19](=[O:20])[C:16](=[N:15]\[NH:14][C:13]1=[C:4]([CH:5]=[C:6]([CH:11]=[CH:12]1)[C:7]([F:8])([F:9])[F:10])[N:1](=[O:2])=[O:3])\[C:17]#[N:18],3.44
N(=O)(=O)c1cc(C(F)(F)F)ccc1NN=C(C(#N))C(=O)OC,3.44
c1ccc2cccnc2c1NC(=O)C(F)(F)F,3.24
COC2=C(Cl)C(=O)c1ccccc1C2=O,2.15
N#CC(C#N)=NNc1ccc(cc1)C(=O)CCl,2.15
O=C1N(C)C(S)=NN=C1c2cc(Cl)c(OC(F)(F)F)cc2,3.61
BrC1=CC=C(\C=N/S(=O)(=O)C2=CC=CS2)C=C1,2.14
CC1=C(Cl)C=C(C=C1Cl)C1=NN=C(O)C=C1,3.2
c1cc(C(F)(F)F)ccc1NN=C(C(#N))C(=O)OC,3.79
ClC1=CC=C(CSC2=NC=CC=N2)C=C1Cl,4.33
COC(=O)C(=N/NC1=CC(=CC=C1)C(F)(F)F)\C#N,3.78
[CH3:19][O:18][C:16](=[O:17])[C:13](=[N:12]\[NH:11][C:10]1=[CH:1][CH:2]=[CH:3][C:4](=[CH:9]1)[C:5]([F:6])([F:7])[F:8])\[C:14]#[N:15],3.78
c1ccc(C(F)(F)F)cc1NN=C(C(#N))C(=O)OC,3.78
COC(=O)C1=C(O)C2=CC=C(Cl)C=C2NC1=O,2.24
CCN1C(=O)C(=O)c2ccc(Cl)cc2C1=O,1.79
CCN1C(=O)C(=O)c2c(Cl)cccc2C1=O,1.43
Cc1cc2ccc(Cl)c(C(O)=O)c2[n]c1,0.7799999999999999
CC1=CC2=CC=C(Cl)C(C([O-])=O)=C2[NH+]=C1,0.78
CC(=O)c1cc[n]c2cc(Cl)ccc12,2.62
O=C1NC(=O)N(Cc2ccc(Cl)cc2)C=C1F,1.64
COC(=O)/C(=N\NC1=CC(=C(C=C1)Cl)C(F)F)/C#N,3.8
c1cc(Cl)c(C(F)F)cc1NN=C(C(#N))C(=O)OC,3.8
CSc1nc(Nc2ccc(Cl)cc2)nc(n1)C(Cl)(Cl)Cl,5.71
CCOC(=O)/C(=N\NC1=CC(=C(C(=C1)Cl)Cl)Cl)/C#N,5.03
CCOC(=O)C(=N\NC1=CC(Cl)=C(Cl)C(Cl)=C1)\C#N,5.03
c1c(Cl)c(Cl)c(Cl)cc1NN=C(C(#N))C(=O)OCC,5.03
CCOC(=O)C(=N/NC1=C(Cl)C=C(Cl)C(Cl)=C1)\C#N,5.21
CCOC(=O)C(=N\NC1=CC(Cl)=C(Cl)C=C1Cl)\C#N,5.21
c1c(Cl)c(Cl)cc(Cl)c1NN=C(C(#N))C(=O)OCC,5.21
CC1=NC(=CS1)C#CC1=CC=CC=N1,1.9
C1=CC=C2C(=C1)C=CC=C2[N+](=O)NC#N,3.17
c1cc(C(=O)C)ccc1NN=C(C#N)C#N,2.1
CC(=O)N=C1N(C(=O)/C(=C/C2=CC=C(O2)[N+](=O)[O-])/S1)C,1.21
CN1\C(S\C(=C/C2=CC=C(O2)[N+]([O-])=O)C1=O)=N/C(C)=O,1.21
S1C(=NC(=O)C)N(C)C(=O)C1=Cc2ccc(N(=O)(=O))o2,1.21
S1C(NC)=NC(=O)C1=CC=Cc2ccc(N(=O)(=O))o2,1.35
CN=C1NC(=O)/C(=C/C=C/C2=CC=C(O2)[N+](=O)[O-])/S1,1.35
CNC1=NC(=O)\C(S1)=C\C=C\C1=CC=C(O1)[N+]([O-])=O,1.35
O=C(Nc1ccccc1)C1C(=O)NC(=S)NC1=O,0.14
N#Cc2cccc(Cn1cccn1)c2,1.74
N#Cc2cccc(Cn1ccnc1)c2,1.01
Nc1ccc2c([nH]c3ccccc23)[n]1,2.6
c1ccccc1-c1cccc[n]1,2.63
CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I,3.3
FC1=CC=C2OCC[C@]3(NC(=O)NC3=O)C2=C1,0.78
FC1=CC=C2OCCC3(NC(=O)NC3=O)C2=C1,0.78
C1=C(F)C(=O)NC(=O)N1Cc2ccccc2,0.89
COC1=CC=C2C(=O)C[C@](O)(OC2=C1)C(F)(F)F,2.79
COC1=C(\C=C\C(=O)C(F)(F)F)C=CC=C1,3.39
c1cccc(OC)c1C=CC(=O)C(F)(F)F,3.39
COC1=CC=C(\C=C\C(=O)C(F)(F)F)C=C1,3.33
c1cc(OC)ccc1C=CC(=O)C(F)(F)F,3.33
CN1\C(S\C(=C/C2=CC=C(O2)[N+]([O-])=O)C1=O)=N\C(C)=O,1.21
O1C(N(=O)=O)=CC=C1C=C2C(=O)N=C(N(C)C(=O)C)S2,1.05
c1ccc(OC)cc1C=CC(=O)C(F)(F)F,3.05
CN(C(C)=O)C1=NC(=O)\C(S1)=C/C1=CC=C(O1)[N+]([O-])=O,1.05
CC(=O)C=Cc1ccc(cc1)C#N,1.64
CC(=O)c1cc2ccc[n]c2cc1,1.58
CC(=O)c1cc2ccccc2[n]c1,1.76
c1ccccc1Oc1cccc[n]1,2.39
CCOC(=C(C#[NH+])N=NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])[O-],4.14
CCOC(=O)C(=N/NC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)\C#N,4.14
CCOC(=O)C(=N\NC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)\C#N,4.14
c1cc(N(=O)(=O))cc(N(=O)(=O))c1NN=C(C(#N))C(=O)OCC,4.14
O=C1NC(NC2=CC=CC=C2)=NC2=C1N=CN2,1.35
O=C1N=C(NC2=CC=CC=C2)NC2=C1NC=N2,1.35
O=C1NC(NC2=CC=CC=C2)=NC2=C1NC=N2,1.35
NC1=C2N=C(NC2=NC=N1)C1=CC=CC=C1,2.31
Nc1[n]c[n]c2[n]c([nH]c21)-c1ccccc1,2.31
Nc1nnnn1c2cccc3ccccc23,1.72
Nc1nnnn1c3ccc2ccccc2c3,2.08
N(C1=CC=CC=C1)C1=NC=NC2=C1N=CN2,2.12
N(C1=CC=CC=C1)C1=NC=NC2=C1NC=N2,2.12
CC(=O)N(C)C1=NC(=O)/C(=C/C2=CC=C(O2)[N+](=O)[O-])/S1,1.05
COC1=CC=CC(\C=C\C(=O)C(F)(F)F)=C1,3.05
CC(=O)\C=C\C1=C(C=CC=C1)C(F)(F)F,3.14
Nc1[n]c[n]c2[n]c([nH]c21)-c1cc(ccc1)[N+]([O-])=O,1.93
CCOC(=O)C(=N/NC1=CC(Cl)=C(Cl)C=C1)\C#N,4.66
c1cc(Cl)c(Cl)cc1NN=C(C(#N))C(=O)OCC,4.66
COC1=CC=C(C=C1)C(=O)C(\Br)=C\C(O)=O,1.738
CCCC(=O)Oc1c(Br)cc(cc1Br)C#N,3.94
NC1=CC=C(C=C1)S(=O)(=O)NC1=NC(Br)=CC(Br)=C1,2.74
NC1=CC=C(C=C1)S(=O)(=O)NC1=C(Br)C=C(Br)C=N1,2.74
O=C(\C=C\C1=CC=CO1)C1=CC=CO1,2.34
o1cccc1C(=O)C=Cc2occc2,2.34
CC2=C(O)C(=O)c1ccccc1C2=O,1.2
CC1=C(O)C2=CC=CC=C2C(=O)C1=O,1.2
COC1=CC(=O)c2ccccc2C1=O,1.35
[Na+].[O-]C(=O)c1cc2ccccc2cc1O,0.17
C1=CC=C2C=CC(C(=O)O)=C2C=C1,2.88
O=C(O)c(c(c(ccc1)cc2)c1)c2,3.1
CC1=CC(=O)C2=CC=CC=C2C1=O,2.2
Cc1cc2c(cc1)C(=O)C=CC2=O,2.1
CC#CC#CC#C/C=C\C(=O)OC,2.42
[Na+].[O-]C(=O)c1cc2ccccc2cc1,-1.07
C1=CC=C2C=CC(C(=O))=C2C=C1,2.64
NC1=C2N=C(NC2=NC=N1)C1=CC(=CC=C1)[N+]([O-])=O,1.93
[CH3:18][CH2:17][O:16][C:14](=[O:15])[C:11](=[N:10]\[NH:9][C:8]1=[CH:1][CH:2]=[C:3]([Cl:4])[C:5]([Cl:6])=[CH:7]1)\[C:12]#[N:13],4.66
c1c(Cl)cc(Cl)cc1NN=C(C(#N))C(=O)OCC,3.82
c1cccc(C(F)(F)F)c1C=CC(=O)C,3.14
[CH3:18][CH2:17][O:16][C:14](=[O:15])[C:11](=[N:10]\[NH:9][C:8]1=[CH:1][C:2]([Cl:3])=[CH:4][C:5]([Cl:6])=[CH:7]1)\[C:12]#[N:13],3.82
CC(=O)\C=C\C1=CC(=CC=C1)C(F)(F)F,3.03
c1ccc(C(F)(F)F)cc1C=CC(=O)C,3.03
CC(=O)\C=C\C1=CC=C(C=C1)C(F)(F)F,3.13
c1cc(C(F)(F)F)ccc1C=CC(=O)C,3.13
C(F)(F)(F)c1ccc2oc(N(N)CCC(#N))nc2c1,1.72
FC(F)(F)c2ccc1C(=O)N(CCON(=O)=O)COc1c2,3.01
c1(C(F)(F)F)cc2NC(SCCC(=O)O)=NS(=O)(=O)c2cc1,1.96
c1(C(F)(F)F)cc2NC(CCC(=O)O)=NS(=O)(=O)c2cc1,1.3
Cc1c(CC(O)=O)[s]c2ccc(Cl)cc21,3.92
CC1=C(CC(O)=O)SC2=C1C=CC(Cl)=C2,3.92
N#CC(C#N)=NNc1ccc(CCCl)cc1,3.58
ClC1=NC=CC=C1NS(=O)(=O)C1=CC=CC=C1,1.94
ClC1=CC=CN=C1NS(=O)(=O)C1=CC=CC=C1,1.57
n1c(N)nc(N)c(Cc2c(Cl)cc(Cl)c(Cl)c2)c1,3.79
n1c(N)nc(N)c(Cc2cc(Cl)c(Cl)c(Cl)c2)c1,3.64
ClCC#CCOC(=O)NC1=CC(Cl)=CC=C1,2.68
NC1=CC=C(C=C1)S(=O)(=O)NC1=NC(Cl)=CC(Cl)=C1,1.97
NC1=CC=C(C=C1)S(=O)(=O)NC1=C(Cl)C=C(Cl)C=N1,1.97
CCOC(=O)/C(=N\NC1=CC(=CC(=C1)Cl)Cl)/C#N,3.82
CN1C(=O)C(=NNC1=S)C2=CC(=C(C=C2)OC(F)(F)F)Cl,3.61
[CH3:20][O:19][C:17](=[O:18])[C:14](=[N:13]\[NH:12][C:11]1=[CH:1][C:2](=[CH:7][CH:8]=[C:9]1[Cl:10])[C:3]([F:4])([F:5])[F:6])\[C:15]#[N:16],4.42
c1c(C(F)(F)F)ccc(Cl)c1NN=C(C(#N))C(=O)OC,4.42
[Cl-].CCN(CCC[N+]1=C(\C=N\O)N(C)C=C1)S(C)(=O)=O,-2.69
[Cl-].CC(OC[N+]1=C(C)N(C)C=C1)C(C)(C)N(=O)=O,-3.4
S1C(S(=O)(=O)N)=CC=C1S(=O)(=O)CCCNCC(C)C,-0.35
CC(C)OC(=O)C(CC)(CC)C(=O)NC(=O)N,1.99
CN(C)C(=O)[C@H]1OC(C)(C)O[C@@H]1C(=O)N(C)C,1.49
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O,-2.41
CC(C)CC(NC(=O)C1CCCN1)C(O)=O,-2.41
CC(C)CC(NC(=O)C1CCC[NH2+]1)C([O-])=O,-2.41
CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(O)=O,-1.76
CC(C)CC(N)C(=O)N1CCCC1C(O)=O,-1.76
CC(C)CC([NH3+])C(=O)N1CCCC1C([O-])=O,-1.76
CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N,-1.79
CCC(C)C(N)C(=O)N1CCCC1C([O-])=O,-1.79
CCC(C)C(N)C(=O)N1CCCC1C(O)=O,-1.79
CCC(C)[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O,-2.56
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O,-2.56
CCC(C)C(NC(=O)C1CCCN1)C(O)=O,-2.56
CCN(CC)C1=NC(=NC(Cl)=N1)N(CC)CC,3.236
CC1CCCC(C)C1NC(=O)N(CCCl)N=O,2.57
CCN(CC)CC(O)CN1C(C)=NC=C1[N+]([O-])=O,-0.08
CN(C)C(=O)N(C1CC1)SN(C)C(=O)ON=C(C)SC,2.0
COC1OC(CO)C(OC)C(O)C1NC(=O)CC(O)=O,-2.38
CS\C(C)=N\OC(=O)N(C)SN(C1CC1)C(=O)N(C)C,2.0
CCCCN(SN(C)C(=O)O\N=C(/C)SC)C(C)=O,2.4
CC(SC)=NOC(=O)N(C)SN(CCCC)C(=O)C,2.4
C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)C,-0.54
CC(=O)NC(C)C(=O)NC(CC(C)C)C(=O)N,-0.54
CCC(C)C(NC(=O)C(C)NC(C)=O)C(N)=O,-2.6
CCCCCCNC(=O)N1C(O)CN(C)C1=O,2.39
[Cl-].CN1C=C[N+](COCC[Si](C)(C)C)=C1\C=N\O,-0.34
CNC1(C)C2CCC(C2)C1(C)C,2.7
CCCC1CC(C)(CCO1)OC(C)=O,2.39
CC1CC(C)=CC(C)C1(CO)CO,2.93
CCCCC(=O)CC(=O)CCCC,3.56
C=CCCCCCCCCC(O)=O,3.86
O=C1CCCCCCCCCC1,3.66
N1C=NC(C(=O)N)=C1N=NN(CCOC)C(C)(C)C,1.14
COCCN(\N=N\C1=C(N=CN1)C(N)=O)C(C)(C)C,1.14
CC(C)[C@@H](C(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)C,-1.85
CC(C)C(NC(=O)C(CC(=O)N)NC(=O)C)C(=O)N,-1.85
CS\C(C)=N/OC(=O)N(C)SN(C1CC1)C(=O)N(C)C,2.0
CCCCCCCCN1SC=CC1=O,2.45
CCCCCCN1CC(CC1=O)C(O)=O,1.6
CC(=O)NC(C(O)C)C(=O)NC(C(C)C)C(=O)N,-1.25
n1c(SC(F)F)nc(NC(C)C)nc1NCCCC,4.75
CC(C)=C[C@@H]1[C@@H](C(=O)OC)C1(C)C,3.76
COC(=O)C1C(C=C(C)C)C1(C)C,3.76
[Br-].CSC1=CC=CC(C[N+](C)(C)C)=C1,-1.74
[Br-].COC1=CC=CC(C[N+](C)(C)C)=C1,-1.9
CCCCOC(=O)NCCn1c(C)ncc1N(=O)=O,1.22
CCCCOC(=O)NCC(C)C1=NC=C(N1)N(=O)=O,1.22
CCCCOC(=O)NCC(C)c1nc(c[nH]1)N(=O)=O,1.22
[Cl-].CC(OC[N+]1=C(\C=N\O)N(C)C=C1)C(C)(C)N(=O)=O,-1.75
[Cl-].CC(OC[N+]1=C(N(C)C=C1)C(N)=O)C(C)(C)N(=O)=O,-2.5
[Cl-].CCN1C=C[N+](COCC(C)(C)N(=O)=O)=C1\C=N\O,-1.77
[Cl-].CCC(C(C)OC[N+]1=C(\C=N\O)N(C)C=C1)N(=O)=O,-1.71
[Cl-].CC(CCCN(=O)=O)OC[N+]1=C(C=NO)N(C)C=C1,-2.11
OC(=O)CSc1nc(C(C)(C)C)nn1C(=O)N(C)C,1.62
N(=O)(=O)c1nccn1CC(O)CN2CCCCC2,1.0
CC(C)N(C(C)=O)C1=NC(=O)N(C(C)C)C(=O)N1,0.45
CCCN(C(C)=O)C1=NC(=O)N(C(C)C)C(=O)N1,0.96
CCCN(C(C)=O)C1=NC(=O)N(CCC)C(=O)N1,0.88
CCCCCCNC(=O)C1=NNC(C)=C1N(=O)=O,2.46
n1c(SC(F)F)nc(NCCCCC)nc1NCC,4.71
n1c(SC(F)F)nc(NC(C)C)nc1NC(C)(C)C,4.7
C1CCC(=O)N1C(=O)CCCCCC,3.04
CC12CC3CC(C1)CC(C3)(C2)N.Cl,3.01
CC12CCCC(CCC1)(C2)C(N)=O,2.73
[CH3:4][S:3][C:2]1=[N:5][C:6]([NH:7][CH:8]2[CH2:9][CH2:10]2)=[N:11][C:12]([NH:13][C:14]([CH3:15])([CH3:16])[CH3:17])=[N:1]1,2.8
CCCc1nc(NC)nc(n1)N2CCOCC2,2.15
CCCc1nc(N)nc(n1)N2CCCCC2,2.55
S1C(NCC)=NC(C)=C1C(=O)CCN(C)C,2.21
S1C(N)=NC(C)=C1C(=O)CCN(CC)CC,1.76
[Cl-].CCS(=O)(=O)CC(C)OC[N+]1=C(\C=N\O)N(C)C=C1,-2.7
[Cl-].CCCN1C=C[N+](COCCS(C)(=O)=O)=C1\C=N\O,-3.0
[Cl-].CCN1C=C[N+](COCCS(=O)(=O)CC)=C1\C=N\O,-2.67
[Cl-].CN1C=C[N+](COC(C)(C)CS(C)(=O)=O)=C1\C=N\O,-2.9
CN2CC(O)N(C(=O)NC1CCCCC1)C2=O,1.87
[Cl-].COC(C)CCOC[N+]1=C(\C=N\O)N(C)C=C1,-2.22
[Cl-].CCCC(C)OC[N+]1=C(\C=N\O)N(C)C=C1,-1.12
[Cl-].CN1C=C[N+](COCC(C)(C)C)=C1\C=N\O,-0.91
[Cl-].CC(C)CCOC[N+]1=C(\C=N\O)N(C)C=C1,-1.08
CCCCC1=C(C)N=C(NC1=O)N(C)C,1.9
CCCCC1=C(C)NC(NCC)=NC1=O,2.2
Cc1[n]c(NCC)[n]c(O)c1CCCC,2.22
NC13CC2CC(C3)CC(C)(C2)C1,3.01
CCCCN(SN(C)C(=O)O\N=C(\C)SC)C(C)=O,2.4
C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)C)O,-1.25
COC(=O)C(=N/NC1=C(C=C(Cl)C=C1)C(F)(F)F)\C#N,4.66
FC(F)(F)C(=O)\C=C\C1=CC=C(C=C1)C#N,2.42
FC(F)(F)C(=O)\C=C\C1=CC(=CC=C1)C#N,2.45
c1ccc(C#N)cc1C=CC(=O)C(F)(F)F,2.45
c1cnccc1c2cnc(Cl)c(C#N)c2,1.74
[Cl:1][C:1]1=[CH:1][CH:1]=[CH:1][C:1]([C:1]2=[C:1]([CH:1]=[N:1][CH2:1]2)[C:1]#[N:1])=[C:1]1[Cl:1],3.86
[Cl:1][C:1]1=[CH:1][CH:1]=[CH:1][C:1]([CH:1]2[CH:1]=[N:1][CH:1]=[C:1]2[C:1]#[N:1])=[C:1]1[Cl:1],3.86
N#Cc1c[nH]cc1-c1cccc(Cl)c1Cl,3.86
COC(=O)/C(=N\NC1=C(C=C(C=C1Cl)C(F)(F)F)Cl)/C#N,4.36
[CH3:21][O:20][C:18](=[O:19])[C:15](=[N:14]\[NH:13][C:12]1=[C:2]([Cl:1])[CH:3]=[C:4]([CH:9]=[C:10]1[Cl:11])[C:5]([F:6])([F:7])[F:8])\[C:16]#[N:17],4.36
Clc1cc(C(F)(F)F)cc(Cl)c1NN=C(C(#N))C(=O)OC,4.36
n1cc(N(=O)(=O))cc(Cl)c1Nc2c(N(=O)(=O))cc(N(=O)(=O))cc2Cl,2.6
CN(C(O)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,4.8
Clc1ccc(Sc2nc(nc(n2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)cc1,6.67
Clc1ccc(Oc2nc(nc(n2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)cc1,5.67
[CH3:6][CH2:5][O:4][P@@:2]([CH3:3])(=[O:1])[S:7][CH2:8][CH2:9][N:10]([CH:11]([CH3:12])[CH3:13])[CH:14]([CH3:15])[CH3:16],2.09
O=P(C)(OCC)SCCN(C(C)C)C(C)C,2.09
[I-].CCCCCCCC[N+](C)(C)C,-1.07
CP(=O)(OCCCCC)OCCCCC,3.74
CCCCCC[N+](C)(C)CCCS([O-])(=O)=O,-1.22
N#Cc1ccc(cc1)C=CC(=O)C(F)(F)F,2.42
O=C2c1ccccc1c3nnccc23,1.22
COCCO[Si](C=C)(OCCOC)OCCOC,0.3
[O:14]=[C:13]1[O:15][C:16]2=[CH:1][CH:2]=[CH:3][CH:4]=[C:5]2[C:6](=[CH:12]1)[C:7]1=[N:8][O:9][CH:10]=[N:11]1,1.95
[CH3:20][O:19][C:17](=[O:18])[C:14](=[N:13]\[NH:12][C:11]1=[CH:1][CH:2]=[C:3]([Cl:4])[CH:5]=[C:6]1[C:7]([F:8])([F:9])[F:10])\[C:15]#[N:16],4.66
c1cc(Cl)cc(C(F)(F)F)c1NN=C(C(#N))C(=O)OC,4.66
CC(=O)C(=N/NC1=C(Cl)C=CC(=C1)C(F)(F)F)\C#N,5.08
[CH3:19][C:17](=[O:18])[C:14](=[N:13]\[NH:12][C:11]1=[CH:1][C:2](=[CH:7][CH:8]=[C:9]1[Cl:10])[C:3]([F:4])([F:5])[F:6])\[C:15]#[N:16],5.08
CC(=O)C(C#N)=NNc1cc(ccc1Cl)C(F)(F)F,5.08
Cl\C(=C/N1C=CN=C1)C1=CC=C(Cl)C=C1Cl,4.07
ClC(=CN1C=CN=C1)C1=CC=C(Cl)C=C1Cl,4.07
FC1=CN(CC2=CC=C(Cl)C=C2Cl)C(=O)NC1=O,1.96
O=c3ccc2cc1ccsc1cc2s3,2.96
O=C1C=Cc2cc3ccoc3cc2O1,1.67
O=C1C=Cc2ccc3occc3c2O1,2.08
O=c3ccc2cc1ccoc1cc2s3,2.61
O=c3ccc2cc1ccsc1cc2o3,2.27
O=c3ccc2ccc1occc1c2s3,2.58
CCCCCCCCCCCN,4.62
CCCCCCCCCC(C)O,4.42
CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=O,-1.4
CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)N,-2.05
CC(C)C[C@H](NC(=O)[C@@H](N)C(C)C)C(O)=O,-2.07
CC(C)C[C@H](NC(=O)[C@H](N)C(C)C)C(O)=O,-2.07
NC(C(C)C)C(=O)NC(C(=O)O)CC(C)C,-2.07
CC[C@H](C)[C@H](N)C(=O)N[C@@H](C(C)C)C(O)=O,0.16
CCCC(=O)NC[C@@H](C)NC(=O)CCC,1.43
CCC(=O)NC1C(O)C(OC)C(CO)OC1OC,-1.45
CCCCCCC(NC(=O)C)C(=O)OC,1.7
CCSc1[n]c(NC(C)C)[n]c(NC(C)C)[n]1,3.81
[CH3:1][CH2:2][NH:3][C:4]1=[N:17][C:14]([S:15][CH3:16])=[N:13][C:6]([NH:7][C@H:8]([CH3:9])[CH:10]([CH3:11])[CH3:12])=[N:5]1,3.9
CC(C)C(C)Nc1[n]c(NCC)[n]c([n]1)SC,3.9
COCCCNc1[n]c([n]c(NC(C)C)[n]1)SC,2.82
CS\C(C)=N/OC(=O)N(C)SN(C)C(=O)OC(C)(C)C,2.8
CS\C(C)=N\OC(=O)N(C)SN(C)C(=O)OC(C)(C)C,2.8
CC(SC)=NOC(=O)N(C)SN(C)C(=O)OC(C)(C)C,2.8
CCCCN(SN(C)C(=O)O\N=C(\C)SC)C(=O)OC,2.5
CCCCN(SN(C)C(=O)O\N=C(/C)SC)C(=O)OC,2.5
CC(SC)=NOC(=O)N(C)SN(CCCC)C(=O)OC,2.5
CC(C)C[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(O)=O,-1.32
CC(C)CC(NC(=O)C(CO)NC(C)=O)C(N)=O,-2.49
CC(C)CC(N)C(=O)NC(C(C)C)C(O)=O,-2.05
CSCCC(NC(=O)C(N)CC(C)C)C(O)=O,-1.87
[CH3:17][S:16][CH2:15][CH2:14][C@H:10]([NH:9][C:7](=[O:8])[C@@H:5]([NH2:6])[CH2:4][CH:2]([CH3:1])[CH3:3])[C:11]([OH:13])=[O:12],-1.87
CCCCCCCCN1CCCN[Pt]1(Cl)Cl,0.344
CCSC(=O)N(CC(C)C)CC(C)C,4.15
CCN(CC)C(=O)OCC(CC)CC,3.6
CC1(CC(CC(N1[O])(C)C)NCCO)C,0.53
CC1(CC(CC(N1[O])(C)C)N(C)C)C,1.13
C1CCCCCCC1CC(N)C,3.7
O1C(CO)C(O)C(O)C(O)C1OCCCCC,-0.42
CCCCCSC1OC(CO)C(O)C(O)C1O,0.39
CCCCCCCCCC(=O)OC,4.41
CCCCCCCCCCC(O)=O,4.42
CCCCCC(=O)CCCCC,4.09
CCCCCCCCCC(C)=O,4.09
CN(C)c1[n]c([n]c([n]1)N(C)C)N(CC)CC,3.45
CCN(CC)C(=O)N(C)SN(C)C(=O)O\N=C(\C)SC,3.2
CCN(CC)C(=O)N(C)SN(C)C(=O)ON=C(C)SC,3.2
COC1OC(CO)C(OC)C(O)C1NC(=O)C(C)N,-2.69
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCSC)N,-1.84
CSCCC(N)C(=O)NC(CC(C)C)C(O)=O,-1.84
CCCCOc1cccc2nc(N)nc(N)c12,2.81
c1ccc2nnn(CCCCCC(=O)N)c2c1,0.79
COc1cc(Cc2cnc(N)nc2N)cc(Br)c1OC,2.23
c1ccc2C(=O)C=C(NC(=O)C)C(=O)c2c1,1.29
Clc1cc2c(oc3c2c(Cl)c(Cl)c(Cl)c3Cl)c(Cl)c1Cl,7.92
[Cl:17][C:12]1=[CH:11][C:9]2=[C:8]([C:7]3=[C:6]([O:10]2)[C:5]([Cl:18])=[C:4]([Cl:19])[C:3]([Cl:20])=[C:2]3[Cl:1])[C:14]([Cl:15])=[C:13]1[Cl:16],7.92
S=C=NCc1cccc2ccccc21,4.42
S=C=NCc1cc2ccccc2cc1,4.42
CC1=CSC(=N1)C#CC1=CC=CC=C1,3.6
CC1=NC(=CS1)C#CC1=CC=CC=C1,3.3
O=N(=O)C1=CC=C(O1)\C=C\S(=O)(=O)C1=CC=CC=C1,1.88
c1cc(N(=O)(=O))oc1C=CS(=O)(=O)c2ccccc2,1.88
[O-][N+](=O)c1cc(ccc1O)-c1ccccc1,3.71
Cc3oc2nc1oc(=O)ccc1cc2c3C,1.97
c1cccc2ccc3cc[s]c3c21,4.55
Cc2coc3nc1oc(=O)ccc1c(C)c23,1.71
Cc2coc3nc1oc(=O)cc(C)c1cc23,1.64
[O-][N+](=O)c1ccc(cc1)-c1ccccc1,3.82
[O-][N+](=O)c1ccc2CCc3cccc1c32,3.85
c1ccc2C(=O)C=C(N3CC3)C(=O)c2c1,1.71
c1cnccc1C(=O)c2c(O)cccc2,2.13
Oc1ccc(cc1)C(=O)c1cc[n]cc1,1.37
O=C(c1cccc[n]1)c1ccccc1,1.88
O=C(c1c[n]ccc1)c1ccccc1,1.88
Clc1c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c(Cl)cc1Cl,8.16
Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2,8.07
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,6.41
c1ccccc1C#CC#CC=CC,4.76
O=C1CN=C(c2ccc[nH]2)c2cc(Cl)ccc2N1,2.59
NC1=C(Cl)C(Cl)=C(CC2=C(Cl)C(Cl)=C(N)C=C2)C=C1,5.39
Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O,4.26
ClC1=CC(N\C=N\OCC#C)=CC(Cl)=C1OCC#C,3.3
Clc1cc(NC=NOCC#C)cc(Cl)c1OCC#C,3.3
O=C(Nc1ccccc1)Nc1cc(Cl)c(Cl)cc1,4.7
Fc1cc(Cl)c(CC(Cl)C(=O)O)cc1N2C(=O)N(C(F)F)C(C)=N2,3.36
CC1=CC(Cl)=C(C=C1)C1=C(Cl)C=CC=C1,5.0
c1cc(N)cc(O)c1C(=O)Oc2cccc(Br)c2,3.84
c1cc(N)cc(O)c1C(=O)Oc2ccc(Br)cc2,3.46
c1cc(N)cc(O)c1C(=O)Oc2ccccc2Br,3.74
OC1=CC=C(C(=S)NC2=CC(Br)=CC=C2)C(O)=C1,3.46
OC1=CC=C(C(=S)NC2=CC=C(Br)C=C2)C(O)=C1,4.02
Oc1ccccc1C(=O)Nc1ccc(Br)cc1,4.51
Nc1cc2Cc3cc(Br)ccc3-c2cc1,3.92
[CH3:1][O:2][P@:3](=[O:4])([O:5][C:6]1=[C:13]([Cl:14])[CH:12]=[C:10]([Br:11])[C:8]([Cl:9])=[CH:7]1)[C:15]1=[CH:20][CH:19]=[CH:18][CH:17]=[CH:16]1,4.58
COP(=O)(Oc1cc(Cl)c(Br)cc1Cl)c2ccccc2,4.58
COP(=S)(Oc1cc(Cl)c(Br)cc1Cl)c1ccccc1,6.31
C\C=C\C#CC#CC1=CC=CC=C1,4.76
O=C(c1ccccc1)c1cc[n]cc1,1.98
c1cccc2Nc3ccccc3Oc21,3.85
OC1=C2C=NN(COC(=O)C3=CC=CN=C3)C2=NC=N1,0.27
CCOC(=O)C(=N\NC1=C(Cl)C=CC(=C1)C(F)(F)F)\C#N,4.45
CCOC(=O)C(=N/NC1=CC(=C(Cl)C=C1)C(F)(F)F)\C#N,4.86
CCOC(=O)C(=N\NC1=CC=C(Cl)C(=C1)C(F)(F)F)\C#N,4.86
c1cc(Cl)c(C(F)(F)F)cc1NN=C(C(#N))C(=O)OCC,4.86
NC1=CC=C(C=C1)S(=O)(=O)NC1=C(Cl)C=C(Cl)C(Cl)=C1,3.17
[O-]P(=O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1,2.64
OP(=O)(OC1=CC=C(Cl)C=C1)OC1=CC=C(Cl)C=C1,2.64
C[C@@]1(OC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C1)C=C,3.1
[CH3:13][C@:12]1([O:16][C:17](=[O:18])[N:9]([C:10]1=[O:11])[C:8]1=[CH:1][C:2]([Cl:3])=[CH:4][C:5]([Cl:6])=[CH:7]1)[CH:14]=[CH2:15],3.1
CC1(C=C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O,3.1
Nc1ccc(cc1)S(=O)(=O)c1ccc(Cl)cc1Cl,3.12
ClC1=CC=CC(NS(=O)(=O)C2=CC=CC=C2)=C1Cl,3.45
ClC1=CC(N\C=N\OCC#N)=CC(Cl)=C1OCC#C,3.0
Clc1cc(NC=NOCC#N)cc(Cl)c1OCC#C,3.0
Clc1ccc(cc1)-c1ccccc1,4.61
BrC1=CC=C(NS(=O)(=O)C2=CC=CC=C2)C(Br)=C1,3.34
Brc1ccccc1-c1ccccc1,4.59
Brc1ccc(cc1)-c1ccccc1,4.96
Brc1cc(ccc1)-c1ccccc1,4.85
c1cc([s]c1-c1ccc[s]1)-c1ccc[s]1,5.57
c1c(C(F)(F)F)ccc(Cl)c1NN=C(C(#N))C(=O)OCC,4.45
CCOC(=O)/C(=N\NC1=C(C=CC(=C1)C(F)(F)F)Cl)/C#N,4.45
O=C(OCn1ncc2C(=O)NC=Nc12)c3cccnc3,0.27
c1ncccc1C(=O)Nc2ccc(Cl)cc2,2.52
O=C(NC1=NC=NC2=C1N=CN2)C1=CC=CC=C1,1.12
O=C(NC1=NC=NC2=C1NC=N2)C1=CC=CC=C1,1.12
Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O,1.84
CC(=O)OC1=CC=CC=C1C(=O)NC1=NC=C(S1)[N+]([O-])=O,1.63
c1ncccc1C(=O)Nc2ccc(N(=O)=O)cc2,1.82
N1=CSC=C1C2=Nc3ccccc3N2C(=O)OC,2.05
CC1=C(C=C(C#N)C(=O)N1)C1=CC=NC=C1,0.4
c1cnccc1c2cnc(OC)c(C#N)c2,2.02
N#Cc2cccc(Cc1ncccn1)c2,1.46
C1c2ccccc2-c2[n]cccc21,2.96
C2c1ccccc1c3cccnc23,2.59
c1ccccc1OC(=O)OCN2C(=O)C(F)=CNC2=O,1.11
C1=C(F)C(=O)NC(=O)N1C(=O)OCc2ccccc2,1.18
C1=C(F)C(=O)N(C(=O)OCc2ccccc2)C(=O)N1,1.42
c1ccccc1c2nc(S(=O)C)nc(C(F)(F)F)c2,3.01
CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F,2.8
Clc1ccccc1Oc1ccccc1,4.45
Clc1cc(ccc1)Oc1ccccc1,4.75
c1cc(Cl)ccc1N2C(=O)C(NC(=O)C)=CC2=O,0.75
CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O,2.62
NS(=O)(=O)c1cc2c(cc1Cl)NC(=NS2(=O)=O)c1ccccc1,1.4
NS(=O)(=O)C1=C(Cl)C=C2N=C(NS(=O)(=O)C2=C1)C1=CC=CC=C1,1.4
Cc2cc1oc(=O)cc(C)c1c3occc23,2.84
Cc2coc3cc1oc(=O)cc(C)c1cc23,2.76
c1ccccc1c2ccccc2C(=O)O,2.89
OC(=O)c1ccc(cc1)-c1ccccc1,3.75
O=C(Oc1ccccc1)c1ccccc1,3.59
Oc1ccccc1C(=O)c1ccccc1,3.52
OC1=CC=CC(=C1)C(=O)C1=CC=CC=C1,3.07
O=Cc1cc(ccc1)Oc1ccccc1,3.38
[Na]OC(=O)C1=CC=C(C=C1)C1=CC=CC=C1,-0.27
O=C(C1=CC=CC=C1)C1=CC=CC=C1,3.18
OC\C=C\C#CC#CC1=CC=CC=C1,2.48
c1ccccc1C#CC#CC=CCO,2.48
C1c2ccccc2Oc2ccccc21,4.23
OC1=C2C=NN(COC(=O)C3=CC=CC=C3)C2=NC=N1,1.5
O=C(OCn1ncc2C(=O)NC=Nc12)c3ccccc3,1.5
c1ccccc1Nc2ccc(N=C=S)cc2,4.94
NC1=CC=C(C=C1)C1=NC2=CC=CC=C2S1,2.0
NC1=CC=C(C=C1)C1=NC2=C(S1)C=C(O)C=C2,0.66
OC(=O)C(=O)Nc1[n]c(c[s]1)-c1cc2OCCOc2cc1,1.8
OC(=O)CN1C=CC(=C1)C(=O)C1=CC=C(C=C1)N(=O)=O,0.93
Cc3cc2cc1c(C)cc(=O)oc1cc2o3,2.82
C1=Cc2c(C)cc3OC=C(C)c3c2OC1=O,3.02
Oc1ccccc1C(=O)Nc2ccccc2N(=O)(=O),2.87
Cc3cc2cc1ccc(=O)oc1c(C)c2o3,2.93
C1c2ccccc2Sc3ccccc13,3.86
O=C(Oc1ccccc1)Oc1ccccc1,3.28
OC(=O)c1cc(ccc1)Oc1ccccc1,3.91
Cc3oc2cc1oc(=O)ccc1cc2c3C,2.93
Cc3oc2ccc1ccc(=O)oc1c2c3C,2.97
Cc3c(C)c2ccc1occc1c2oc3=O,2.9
Cc3c(C)c2cc1ccoc1cc2oc3=O,2.77
Cc2c(C)c1occc1c3oc(=O)ccc23,2.84
Cc2coc3c(C)c1oc(=O)ccc1cc23,2.81
Cc2coc3cc1oc(=O)ccc1c(C)c23,2.79
Cc3cc1c(ccc2cc(C)c(=O)oc12)o3,2.97
Cc1cc2c(o1)c(C)cc3ccc(=O)oc23,2.85
Cc3cc2ccc1occ(C)c1c2oc3=O,2.97
Cc2coc3c(C)cc1ccc(=O)oc1c23,2.88
Cc3cc1c(ccc2c(C)cc(=O)oc12)o3,3.08
Cc3cc1c(cc(C)c2ccc(=O)oc12)o3,2.92
Cc1cc(=O)oc2c1ccc3occ(C)c23,3.08
Cc2cc(=O)oc3c(C)c1occc1cc23,2.82
Cc3cc2c(C)c1ccc(=O)oc1cc2o3,2.84
[O-][N+](=O)c1cc(ccc1)Nc1ccccc1C(O)=O,4.57
[O-][N+](=O)c1cc(c(O)cc1)C(=O)Nc1ccccc1,3.66
Oc1ccccc1C(=O)Nc2ccccc2Cl,4.35
S1C=CN=C1c2ccc(C(C)C(=O)O)cc2C(F)(F)F,3.06
FC(F)(F)C1=CC=CC=C1CNC1=NC=NC2=C1N=CN2,3.04
FC(F)(F)C1=CC=C(CNC2=C3N=CN=C3N=CN2)C=C1,3.19
FC(F)(F)C1=CC=C(CNC2=NC=NC3=C2N=CN3)C=C1,3.19
FC(F)(F)C1=CC(CNC2=C3N=CN=C3N=CN2)=CC=C1,3.08
FC(F)(F)C1=CC=CC(CNC2=NC=NC3=C2N=CN3)=C1,3.08
s1c(C(#N))c(C)c(c2ccc(Cl)cc2)c1S(=O)C,3.8
OC1=C(C(=O)OCC=C)C(=O)NC2=CC(Cl)=CC=C12,3.06
OC1=CC=C(C(=S)NC2=CC(Cl)=CC=C2O)C(O)=C1,3.58
Nc1cc(O)c(cc1)C(=O)Oc1cc(Cl)ccc1,3.9
Nc1cc(O)c(cc1)C(=O)Oc1ccc(Cl)cc1,3.6
OC1=C(C(=O)C2CC2)C(=O)NC2=CC(Cl)=CC=C12,2.35
OC(=O)CN1C=CC(=C1)C(=O)C1=CC=C(Cl)C=C1,1.95
OC(=O)CN1C=CC(=C1)C(=O)C1=CC=CC(Cl)=C1,1.97
Nc1cc(O)c(cc1)C(=O)Oc1ccccc1Cl,3.72
NC(=O)C(C(=O)\C=C\C1=CC=C(Cl)C=C1)=C1SCS1,3.64
OC1=CC=C(C(=S)NC2=CC(Cl)=CC=C2)C(O)=C1,3.9
Oc1ccc(Cl)cc1C(=O)Nc1ccccc1,4.05
OC(=O)c1ccc(Cl)cc1Nc1ccccc1,4.25
Oc1ccccc1C(=O)Nc1ccc(Cl)cc1,4.5
FC(F)(F)C1=C(CNC2=C3N=CN=C3N=CN2)C=CC=C1,3.04
S1C=C(C(F)(F)F)N=C1c2ccc(C(C)C(=O)O)cc2,3.78
O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12,0.33
C(F)(F)(F)S(=O)(=O)Nc1ccc(c2ccccc2)cc1,4.97
OC1=COC(CSC2=NC3=CC=CC=C3N2)=CC1=O,1.51
O=S1(=O)NC(=NC2=CC=CC=C12)C1=CC=CC=C1,1.78
OC(=O)CN1C=CC(=C1)C1=NC2=C(S1)C=CC=C2,2.22
Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C#N,1.63
N#CCC1=NC(=CS1)C1=CC2=C(OCCO2)C=C1,2.92
Nc1cc2Cc3cc(ccc3-c2cc1)[N+]([O-])=O,3.06
Nc1c2ccccc2[n]c2ccccc21,2.74
Nc1cccc2cc3ccccc3[n]c21,3.26
N1C(=CC2=CC=CC=C12)C1=NC=CC=C1,3.33
N(c(c(N1)ccc2)c2)=C1c(cccc3)c3,3.24
C1=CC=C(C=C1)C1N=C2C=CC=CC2=N1,3.24
IC1=CC=C(NC(=O)\C=C\C2=CC=CS2)C=C1,4.67
Ic1ccccc1C(=O)Nc2ccccc2,2.85
Nc1cc(O)c(cc1)C(=O)Oc1cc(F)ccc1,3.42
Nc1cc(O)c(cc1)C(=O)Oc1ccc(F)cc1,3.27
Nc1cc(O)c(cc1)C(=O)Oc1ccccc1F,3.29
OC1=CC=C(C(=S)NC2=CC(F)=CC=C2)C(O)=C1,3.41
OC1=CC=C(C(=S)NC2=CC=CC=C2F)C(O)=C1,3.36
C=CC#Cc1ccc([s]1)-c1ccc[s]1,5.15
c1cccc2c3cc[s]c3ccc21,4.41
CC1=C(C=CC(=C1)NS(=O)(=O)C2=CC=CC=C2[N+](=O)[O-])Br,1.03
Clc1ccccc1Oc2c(Cl)c(Cl)c(Cl)cc2,5.72
CCN(C(O)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,5.39
O=S(=O)(c1cc(Cl)c(Cl)cc1Cl)c1ccc(Cl)cc1,4.61
Clc1ccc(cc1Cl)Oc1cc(Cl)c(Cl)cc1,6.36
c1ccccc1Oc2c(Cl)c(Cl)c(Cl)cc2Cl,5.88
c1ccccc1Oc2c(Cl)c(Cl)cc(Cl)c2Cl,5.82
Clc1cc(ccc1Cl)Oc1c(Cl)cccc1Cl,5.7
c1cc(Cl)c(Cl)cc1Oc2c(Cl)c(Cl)ccc2,5.99
Clc1cc(Cl)ccc1Oc2c(Cl)c(Cl)ccc2,5.88
c1c(Cl)cc(Cl)cc1Oc2cc(Cl)c(Cl)cc2,6.22
Clc1ccccc1Oc2c(Cl)cc(Cl)c(Cl)c2,5.97
c1c2[s]ccc2cc2ccccc21,4.5
Clc1cc(Cl)ccc1Oc1cc(Cl)ccc1Cl,5.78
Clc2cccc(Oc1c(Cl)cc(Cl)cc1Cl)c2,6.05
c1c(Cl)cccc1Oc2c(Cl)c(Cl)c(Cl)cc2,6.07
c1c(Cl)cccc1Oc2c(Cl)cc(Cl)c(Cl)c2,6.14
c1c(Cl)c(Cl)ccc1Oc2c(Cl)cc(Cl)cc2,6.13
c1cc(Cl)ccc1Oc2c(Cl)cc(Cl)cc2Cl,5.92
c1cc(Cl)ccc1Oc2cc(Cl)c(Cl)c(Cl)c2,6.3
Clc1ccc(cc1)Oc1cc(Cl)c(Cl)cc1Cl,5.99
c1cc(Cl)ccc1Oc2c(Cl)c(Cl)ccc2Cl,5.64
N#Cc1c[nH]cc1-c1cccc2OC(F)(F)Oc21,4.12
[F:1][C:1]1([F:1])[O:1][C:1]2=[CH:1][CH:1]=[CH:1][C:1]([CH:1]3[CH:1]=[N:1][CH:1]=[C:1]3[C:1]#[N:1])=[C:1]2[O:1]1,4.12
OC(=O)C1=C(C(O)=O)C(C(O)=O)=C(C(O)=O)C(C(O)=O)=C1C(O)=O,1.5
O=C1c2cccc3cccc(c32)C1=O,1.95
c1ccccc1Oc2cc(Cl)c(Cl)c(Cl)c2,5.7
Clc1c(-c2ccccc2)c(Cl)ccc1Cl,5.67
Clc1ccc(cc1)-c1c(Cl)cccc1Cl,5.75
Clc1ccc(cc1)-c1cccc(Cl)c1Cl,5.42
ClC1=CC(=CC(Cl)=C1)C1=CC=CC=C1Cl,5.71
Clc1ccccc1-c1c(Cl)cccc1Cl,5.48
Clc1cc(ccc1)-c1cccc(Cl)c1Cl,5.57
Clc1cc(Cl)ccc1-c1ccc(Cl)cc1,5.62
Clc1cc(-c2cc(Cl)ccc2)c(Cl)cc1,5.76
ClC1=CC(Cl)=C(C=C1)C1=CC=CC(Cl)=C1,5.54
Clc1ccccc1-c1cccc(Cl)c1Cl,5.31
Clc1cc(ccc1Cl)-c1ccccc1Cl,5.87
Clc1cc(ccc1)-c1cc(Cl)cc(Cl)c1,5.81
[O-][N+](=O)c1ccc(cc1)Oc1ccc(Cl)cc1Cl,4.64
BrC1=CC=C(OC2=CC=CC=C2Br)C=C1Br,5.58
BrC1=CC(Br)=C(OC2=CC=CC=C2)C(Br)=C1,5.58
BrC1=CC=C(Br)C(OC2=CC=CC=C2Br)=C1,5.52
BrC1=CC=C(OC2=CC(Br)=CC(Br)=C2)C=C1,5.52
Brc1cc(Br)c(c(Br)c1)c2ccccc2,6.03
c1cc(Cl)ccc1Oc2c(Cl)c(Cl)c(Cl)cc2,6.14
Clc1cc(Cl)c(cc1)Oc1ccc(Cl)cc1Cl,5.95
c1c(Cl)c(Cl)ccc1Oc2c(Cl)ccc(Cl)c2,6.11
BrC1=C(Br)C=C(OC2=CC(Br)=C(Br)C=C2)C=C1,6.96
Brc1cc(ccc1)Oc1ccc(Br)c(Br)c1Br,6.05
BrC1=CC(Br)=C(OC2=CC(Br)=C(Br)C=C2)C=C1,6.16
BrC1=CC=C(Br)C(=C1)C1=CC(Br)=CC=C1Br,6.5
FC(F)(F)c3cc2C(=O)c1ccccc1c2nn3,2.21
n1cc(N(=O)(=O))cc(Cl)c1Nc2c(N(=O)(=O))cc(N(=O)(=O))cc2C(F)(F)F,2.8
c1ccccc1Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,6.37
Clc1c(Cl)c(ccc1Cl)Oc1cc(Cl)c(Cl)cc1,6.51
Clc1c(Oc2cc(Cl)c(Cl)cc2)c(Cl)ccc1Cl,6.31
Clc1ccc(cc1Cl)Oc1cc(Cl)c(Cl)cc1Cl,6.6
Clc1cccc(Cl)c1Oc2c(Cl)c(Cl)c(Cl)cc2,6.11
c1c(Cl)cc(Cl)cc1Oc2c(Cl)c(Cl)c(Cl)cc2,6.58
c1c(Cl)c(Cl)ccc1Oc2c(Cl)c(Cl)cc(Cl)c2,6.52
Clc1cc(Cl)c(Oc2cc(Cl)c(Cl)cc2)c(Cl)c1,6.44
Clc1c(Cl)cccc1Oc2c(Cl)c(Cl)c(Cl)cc2,6.3
Clc1cc(Cl)c(Cl)cc1Oc1c(Cl)cccc1Cl,5.98
Clc1c(Cl)cccc1Oc2c(Cl)cc(Cl)c(Cl)c2,6.22
c1c(Cl)cc(Cl)cc1Oc2c(Cl)cc(Cl)c(Cl)c2,6.66
Clc1cc(Cl)ccc1Oc2c(Cl)c(Cl)ccc2Cl,6.06
Clc1cc(Cl)ccc1Oc2c(Cl)c(Cl)c(Cl)cc2,6.28
BrC1=CC=CC(OC2=C(Br)C=C(Br)C=C2Br)=C1,6.16
ClC1=CC=C2C(OC3=C2C=C(Cl)C=C3)=C1,5.41
c1c(Cl)cc(Cl)cc1Oc2c(Cl)cc(Cl)cc2,6.13
[Cl:15][C:13]1=[CH:14][C:8]2=[C:9]([O:10][C:6]3=[C:7]2[C:2]([Cl:1])=[CH:3][CH:4]=[CH:5]3)[CH:11]=[CH:12]1,5.44
C1=CC(=C(C=C1N=NC2=CC(=C(C=C2)Cl)Cl)Cl)Cl,5.53
Clc1cc(-c2ccccc2)c(Cl)c(Cl)c1Cl,6.41
ClC1=CC=C(C=C1Cl)C1=CC=CC(Cl)=C1Cl,5.85
Clc1ccccc1-c1ccc(Cl)c(Cl)c1Cl,6.11
Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)cc1,6.63
Clc1cccc(-c2cc(Cl)cc(Cl)c2)c1Cl,6.17
ClC1=CC=CC(=C1Cl)C1=C(Cl)C=CC=C1Cl,5.53
ClC1=CC=C(Cl)C(=C1Cl)C1=CC=CC=C1Cl,5.53
Clc1ccc(cc1)-c1ccc(Cl)c(Cl)c1Cl,5.84
ClC1=CC(=CC=C1)C1=CC(Cl)=C(Cl)C=C1Cl,6.32
ClC1=CC=C(C(Cl)=C1)C1=CC(Cl)=CC(Cl)=C1,6.2
ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC=CC=C1Cl,5.75
ClC1=CC=C(C(Cl)=C1)C1=C(Cl)C=CC=C1Cl,5.51
[O-][N+](=O)c1ccc(cc1)Oc1c(Cl)cc(Cl)cc1Cl,4.97
Clc3ccc2Oc1cc(Cl)ccc1Oc2c3,5.75
ClC1=CC2=C(C=C1Cl)C1=CC=CC=C1O2,5.43
[Cl:1][C:2]1=[CH:7][C:6]2=[C:5]([CH:4]=[CH:3]1)[C:15]1=[C:9]([O:8]2)[C:10]([Cl:11])=[CH:12][CH:13]=[CH:14]1,5.44
[Cl:15][C:12]1=[CH:11][C:9]2=[C:8]([CH:14]=[CH:13]1)[C:7]1=[C:6]([O:10]2)[CH:5]=[CH:4][CH:3]=[C:2]1[Cl:1],5.44
[Cl:15][C:12]1=[CH:11][C:10]2=[C:9]([O:8][C:7]3=[C:6]2[CH:5]=[CH:4][CH:3]=[C:2]3[Cl:1])[CH:14]=[CH:13]1,5.44
Clc1ccc(cc1)Oc1cc(Cl)cc(Cl)c1,5.77
Clc1ccc(cc1)Oc1cc(Cl)c(Cl)cc1,5.88
c1cc(Cl)ccc1Oc2c(Cl)cc(Cl)cc2,5.53
O=C1NC(=O)C2=CC(=NN=C2N1)C1=CC=CC=C1,1.56
[O-][N+](=O)c1cc(ccc1)SSc1cc(ccc1)[N+]([O-])=O,4.06
C1=CC=NC(=C1)C(=O)C2=CC=C(C=C2)[N+](=O)[O-],1.76
c1cnccc1C(=O)c2ccc(N(=O)(=O))cc2,1.76
[CH3:11][C:10]1=[N:12][C:7](=[N:8][O:9]1)[C:6]1=[CH:13][C:14](=[O:15])[O:16][C:17]2=[CH:1][CH:2]=[CH:3][CH:4]=[C:5]12,2.12
CCN1C(=O)C(=O)c2c(C#N)cccc2C1=O,0.41
O=n1nc2ccccc2c3ccccc13,2.24
Cc3cc2C(=O)c1ccccc1c2nn3,1.58
C1=CC2=CC=C3N=CC=CC3=C2N=C1,2.51
c1cc2[n]cccc2c2ccc[n]c21,2.05
c1cccc2c3ccccc3[n][n]c21,2.4
c1cccc2[n]c3ccccc3[n]c21,2.84
[CH:2]1=[CH:3][C:4]2=[C:13]([CH:14]=[CH:1]1)[C:12]1=[C:7]([CH:6]=[CH:5]2)[N:8]=[CH:9][CH:10]=[N:11]1,2.51
c1cnc2N=C(c3ccc(F)cc3)Nc2c1,2.52
CC(=O)NC2=C(Cl)C(=O)c1ccccc1C2=O,1.42
n1ccc(C(=O)c2ccc(Cl)cc2)cc1,2.61
ClC1=CC=C(C=C1)C(=O)C1=CC=CC=N1,2.61
ClC1=CC=C(C=C1)C1=NC2=CC=CN=C2N1,2.95
Clc1ccc(cc1)-c1[nH]c2ccc[n]c2[n]1,2.95
ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@H]4C[C@H]([C@H]5O[C@@H]45)[C@@H]3[C@@]1(Cl)C2(Cl)Cl,5.2
[O-][N+](=O)c1ccccc1SSc1ccccc1[N+]([O-])=O,3.37
O=C1NC(=O)C2=CC(=NNC2=N1)C1=CC=CC=C1,1.56
ClC(Cl)(Cl)c1[n]c(NCc2ccccc2)[n]c([n]1)C(Cl)(Cl)Cl,4.93
N1C(=O)c2cnn(C(=O)c3ccccc3)c2N=C1,1.2
c1cccc2Oc3ccccc3Sc21,4.54
OC(=O)c1cccc2cccc(C(=O)O)c12,1.98
c1oc2cc3OC(=O)C=Cc3c(OC)c2c1,1.93
N[Pt](N)(O)(Cl)(Cl)OC(=O)C1=CC=CC2=C1C(=CC=C2)C(O)=O,-1.14
COc2c1oc(=O)ccc1cc3ccsc23,2.66
Cc2c1ccoc1cc3oc(=O)ccc23,2.33
O1c2ccc3C=CC(=O)Oc3c2C=C1C,2.55
Cc3cc2ccc1occc1c2oc3=O,2.57
Cc2cc1ccc(=O)oc1c3ccoc23,2.39
O1c2ccc3C=CC(=O)Oc3c2C(C)=C1,2.38
Cc2coc3cc1oc(=O)ccc1cc23,2.47
O1c2ccc3C(C)=CC(=O)Oc3c2C=C1,2.32
Cc1cc2occc2c2OC(=O)C=Cc21,2.41
Cc2c1occc1cc3ccc(=O)oc23,2.48
O=C1C=C(c2ccccc2)C(=O)C=C1,1.95
c1cccc2oc3ccccc3c21,4.12
O=C(NN=Cc1ccc(o1)N(=O)=O)C=Cc2ccc(o2)N(=O)=O,2.79
O=C(N\N=C\C1=CC=C(O1)N(=O)=O)\C=C\C1=CC=C(O1)N(=O)=O,2.79
OC1=C2C=NN(C(=O)C3=CC=CC=C3)C2=NC=N1,1.2
[Cl:4][C:3]1=[C:2]([Cl:1])[C@:15]2([Cl:16])[C@@H:14]3[C@@H:10]4[CH2:9][C@@H:8]([C@@H:13]5[O:12][C@H:11]45)[C@@H:7]3[C@@:5]1([Cl:6])[C:17]2([Cl:18])[Cl:19],5.2
[Cl:18][C:1]1=[C:2]([Cl:15])[C@:3]2([Cl:14])[C@@H:7]3[C@H:8]4[CH2:12][C@H:11]([CH:10]=[CH:9]4)[C@@H:13]3[C@@:16]1([Cl:17])[C:4]2([Cl:5])[Cl:6],6.5
Clc1cc(Cl)c(cc1)Oc1cc(Cl)ccc1,5.65
BrC1=CC=CC(Br)=C1OC1=CC=CC=C1,5.03
COC(=O)/C(=N\NC1=C(C=CC(=C1)C#N)C#N)/C#N,2.81
COC(=O)C(=N\NC1=C(C=CC(=C1)C#N)C#N)\C#N,2.81
c1c(C(#N))ccc(C(#N))c1NN=C(C(#N))C(=O)OC,2.81
COC(=O)C(=N\NC1=CC=C2OC(F)(F)C(F)(F)OC2=C1)\C#N,4.86
COC(=O)C(C#N)=NNc1cc2OC(F)(F)C(F)(F)Oc2cc1,4.86
CC(=O)C(=N\NC1=CC=C2OC(F)(F)C(F)(F)OC2=C1)\C#N,5.31
CC(=O)C(C#N)=NNc1cc2OC(F)(F)C(F)(F)Oc2cc1,5.31
ClC1=CC2=C(OC3=CC=CC=C23)C=C1,4.37
ClC1=CC2=C(C=C1)C1=CC=CC=C1O2,4.35
Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,4.76
c1ccccc1Oc2c(Cl)c(Cl)ccc2Cl,5.35
c1ccccc1Oc2c(Cl)c(Cl)c(Cl)cc2,5.55
Clc1cc(ccc1Cl)Oc1ccccc1Cl,5.5
Clc1cc(Oc2ccccc2)c(Cl)c(Cl)c1,5.62
c1ccccc1Oc2c(Cl)cc(Cl)cc2Cl,5.32
Clc1cc(Cl)c(cc1)Oc1ccccc1Cl,4.96
Clc1ccc(cc1)Oc1c(Cl)cccc1Cl,5.3
c1cc(Cl)ccc1Oc2c(Cl)c(Cl)ccc2,5.63
Clc1cc(ccc1)Oc1cc(Cl)c(Cl)cc1,5.74
Brc1ccc(cc1)-c1ccc(Br)cc1,5.72
BrC1=CC=C(OC2=CC=CC=C2)C=C1Br,5.03
ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@@H]4C[C@@H](C=C4)[C@H]3[C@@]1(Cl)C2(Cl)Cl,6.5
BrC1=CC(OC2=CC=CC(Br)=C2)=CC=C1,5.03
"ClC1(Cl)[C@@]2(Cl)[C@@H]3[C@@H]4C[C@@H](C=C4)[C@@H]3[C@]1(Cl)C(Cl)=C2Cl |&1:3,5,6,8,11,12|",6.5
ClC1=C(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C2(Cl)Cl,6.5
Clc1cc(Cl)c(cc1)Oc1ccccc1,4.93
Clc1cc(Oc2ccccc2)c(Cl)cc1,5.13
Clc1cc(cc(Cl)c1)Oc1ccccc1,5.21
Clc1ccc(cc1)Oc1ccccc1Cl,5.03
c1ccc(Cl)cc1Oc2ccc(Cl)cc2,5.13
Clc1ccc(cc1)Oc1ccc(Cl)cc1,5.25
Clc1ccc(cc1Cl)Oc1ccccc1,4.99
Clc1cccc(Cl)c1Oc1ccccc1,4.64
Clc1cccc(-c2ccccc2)c1Cl,5.02
Clc1ccc(cc1Cl)-c1ccccc1,5.29
c1c(Cl)cccc1c2ccc(Cl)cc2,5.15
Clc1cc(cc(Cl)c1)-c1ccccc1,5.41
Clc1cc(ccc1)-c1ccccc1Cl,5.02
BrC1=CC=C(OC2=CC=CC=C2)C(Br)=C1,5.03
BrC1=CC=C(OC2=CC=CC=C2Br)C=C1,5.03
BrC1=CC=C(OC2=CC=CC(Br)=C2)C=C1,5.03
c1cc(Oc2ccc(Br)cc2)ccc1NC(=O)N,3.7
C\C(=N/NC(=O)C1=CC(Br)=CC=C1)C1=NC=CN=C1,2.9
NC(=O)CCCCC[n]1[n]c2ccccc2[n]1,1.41
COC1=CC=CC=C1CNC1=NC=NC2=C1N=CN2,2.31
CC1N=C(NC(N=1)=NC(O)=NS(=O)(=O)c1ccccc1C(O)=O)OC,1.7
[CH3:24][O:23][C:22]1=[N:21][C:19]([CH3:20])=[N:18][C:17]([NH:16][C:14](=[O:15])[NH:13][S:10](=[O:11])(=[O:12])[C:9]2=[C:4]([CH:5]=[CH:6][CH:7]=[CH:8]2)[C:2]([OH:1])=[O:3])=[N:25]1,1.7
O=C(CN1C=NN=N1)N(CC1=CC=CO1)CC1=CC=CS1,4.33
OCCN1C=NC2=C1NC(NC1=CC=CC=C1)=NC2=O,0.83
OCCn1cnc2C(=O)NC(Nc3ccccc3)=Nc12,0.83
CC(=NNC(=O)c1ccc(N)cc1)c2cnccn2,1.3
C\C(=N\NC(=O)C1=CC=C(N)C=C1)C1=CN=CC=N1,1.3
C\C(=N/NC(=O)C1=CC=C(N)C=C1)C1=NC=CN=C1,1.3
COC1=CC=CC=C1CNC1=NC=NC2=C1NC=N2,2.31
COC1=CC=C(CNC2=C3N=CN=C3N=CN2)C=C1,2.17
CCC(=O)C(=C/C1=CC=C(Cl)C=C1)\C(C)=O,3.04
COC1=CC=C(CNC2=NC=NC3=C2N=CN3)C=C1,2.17
COC1=CC=CC(CNC2=NC=NC3=C2NC=N3)=C1,2.1
COC1=CC=CC(CNC2=NC=NC3=C2N=CN3)=C1,2.1
CN1C(=O)N=C2N(CC3=CC=CC=C3)C=NC2=C1N,0.65
CN1C(=O)N=C2N=CN(CC3=CC=CC=C3)C2=C1N,0.07
CN1C(=N)c2c(NC1=O)[n]c[n]2Cc1ccccc1,0.07
CC1=C(CNC2=C3N=CN=C3N=CN2)C=CC=C1,2.58
COC1=NC(C)=N\C(N1)=N/C(/O)=N/S(=O)(=O)C1=C(C=CC=C1)C(O)=O,1.7
n1c(OCc2ccccc2)cccc1C,3.43
NC1=CC(OCC2=CC=CC=C2)=CC=C1,2.77
CC(c1cccc2ccccc12)(N)C(=O)O,-0.22
S1C=C(CO)N=C1c2ccc(C(C)C(=O)O)cc2,2.25
S1C=CN=C1c2ccc(C(C)C(=O)O)cc2OC,2.47
c1cc(N)ccc1S(=O)(=O)c2ccc(OC)cc2,1.96
OC(=O)C(Cc1ccc(O)cc1)n2cccc2,1.56
COc1ccc(cc1)N2C=CC(=O)C(O)=C2C,1.27
CC(C)CN1C(=O)C(=O)c2ccccc2C1=O,2.08
c1cc2OC(C)=C(C)C(=O)c2cc1NC(=O)C,1.79
CCC(C)N1C(=O)C(=O)c2ccccc2C1=O,2.15
CCCCN1C(=O)C(=O)c2ccccc2C1=O,2.18
CCOC(=O)Cc1ccc(O)c2ncccc12,2.26
S1C=CN=C1c2ccc(C(C)C(=O)O)cc2SC,3.02
S1C=C(C)N=C1c2ccc(C(C)C(=O)O)cc2,3.03
S1C(C)=CN=C1c2ccc(C(C)C(=O)O)cc2,3.15
S1C=CN=C1c2ccc(C(C)C(=O)O)cc2C,3.06
Cc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1,2.4
c1ccccc1CC(n2cccc2)C(=O)O,2.34
NC(Cc1ccc2ccccc2c1)C(=O)O,-0.15
NC(Cc1cccc2ccccc12)C(O)=O,-0.22
Cc1ccc(cc1)N2C=CC(=O)C(O)=C2C,1.72
CC1=CC=CC=C1CNC1=NC=NC2=C1N=CN2,2.58
CC1=CC(CNC2=C3N=CN=C3N=CN2)=CC=C1,2.62
CC1=CC=CC(CNC2=NC=NC3=C2N=CN3)=C1,2.62
CC1=NC=C(CO)C(\C=N\NC(=O)C2=CC=CS2)=C1O,2.11
OCCn1c(C=Cc2ccccc2)ncc1N(=O)=O,2.25
NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O,-0.4
O=C1CNC(=O)C(CC2=CNC3=CC=CC=C23)N1,0.07
c2ccccc2Cc1nccc(C(=O)NN)c1,1.01
[NH:1]=[C:2]([NH:3][C:4]1=[CH:9][CH:8]=[CH:7][CH:6]=[CH:5]1)[NH:10][C:11]1=[CH:16][CH:15]=[CH:14][CH:13]=[CH:12]1,-0.05
CC1=NC(N)=C(C)C2=C1C1=CC=CC=C1N2,1.97
[H][C@]12C[C@]([H])(CNC1)C1=CC3=NC=CN=C3C=C21,0.9
NC(C1=CC=CC=C1)C1=CC=CC=C1,3.16
C(Nc1ccccc1)c1ccccc1,3.13
CN(c1ccccc1)c1ccccc1,3.9
CCOC(=O)C(=C\C1=CC(F)=CC=C1)\C(C)=O,2.46
CC(=O)C(=Cc1cc(F)ccc1)C(=O)OCC,2.46
[Br-].CC1=C[N+](CC2=CC=C(C=C2)S(F)(=O)=O)=CC=C1,-1.09
CCOC(=O)C(=C\C1=CC(Cl)=CC=C1)\C(C)=O,2.97
CC(=O)C(=Cc1cccc(Cl)c1)C(=O)OCC,2.97
CCOC(=O)C(=C\C1=CC=C(Cl)C=C1)\C(C)=O,3.04
CCOC(=O)C(=Cc1ccc(Cl)cc1)C(=O)C,3.04
CC(=O)/C(=C/c1ccccc1Cl)/C(=O)OCC,2.84
CCOC(=O)C(=C\C1=C(Cl)C=CC=C1)\C(C)=O,2.84
OCCN1C(\C=C\C2=CC=CC=C2)=NC=C1N(=O)=O,2.25
OCc1cnc(C)c(O)c1C=NNC(=O)C2=CC=CS2,2.11
CC1=CC=C(CNC2=NC=NC3=C2NC=N3)C=C1,2.66
CCC(=O)Cn1c(C=Cc2occc2N(=O)(=O))ncc1,1.27
CC1=CC=C(CNC2=NC=NC3=C2N=CN3)C=C1,2.66
CC(NC1=C2N=CN=C2N=CN1)C1=CC=CC=C1,2.58
CC(NC1=NC=NC2=C1N=CN2)C1=CC=CC=C1,2.58
C(CC1=CC=CC=C1)NC1=NC=NC2=C1NC=N2,2.42
C(CC1=CC=CC=C1)NC1=NC=NC2=C1N=CN2,2.42
[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CC#N)C(O)=O,-0.45
CC(=O)OCC1=C(N2[C@@H](SC1)[C@@H](NC(=O)CC#N)C2=O)C(O)=O,-0.45
CC(=O)OCC1=C(N2C(SC1)C(NC(=O)CC#N)C2=O)C(O)=O,-0.45
CCCN1C(=O)/C(=C/C2=CC=C(O2)[N+](=O)[O-])/SC1=NC(=O)C,1.17
CCCN1C(=O)\C(S\C1=N/C(C)=O)=C\C1=CC=C(O1)[N+]([O-])=O,1.17
CCCN1C(=O)\C(S\C1=N/C(C)=O)=C/C1=CC=C(O1)[N+]([O-])=O,1.17
O1C(N(=O)=O)=CC=C1C=C2C(=O)N(CCC)C(=NC(=O)C)S2,1.17
CCOC(=O)CN1C=CN=C1\C=C\C1=CC=C(O1)N(=O)=O,1.27
O1C(N(=O)=O)=CC=C1C=CC2=NC=CN2CC(=O)OCC,1.27
CC1=C(C=CC(N)=C1)S(=O)(=O)NC1=C(C=CC=C1)[N+]([O-])=O,2.19
COC(=O)NC(=O)Cn2c(C)nc1ccccc1c2=O,0.4
OCc1cnc(C)c(O)c1C=NNC(=O)C2=CC=CO2,1.39
CC1=NC=C(CO)C(\C=N\NC(=O)C2=CC=CO2)=C1O,1.39
CCC(=O)CN1C=CN=C1\C=C\C1=C(C=CO1)N(=O)=O,1.27
[H:11]\[C:10](=[C:12](\[NH:18][CH:19]=[O:20])[C:13](=[O:14])[O:15][CH2:16][CH3:17])[C:9]1=[CH:1][CH:2]=[C:3]2[O:4][CH2:5][O:6][C:7]2=[CH:8]1,1.66
O=CNC(C(OCC)=O)=CC1=CC2=C(OCO2)C=C1,1.66
CCN1C(=O)C(=O)c2c(OC)cc(OC)cc2C1=O,1.23
N1=NN(CC#C)N=C1Oc(c2)ccc(c2)NC(=O)N(C)C,1.65
c1ccccc1NC(=S)NN=Cc2cccn2C,3.64
CN1C=CC=C1\C=N\NC(=S)NC1=CC=CC=C1,3.64
CC1=C(C(=NN1)C(=O)NCCC1=CC=CC=C1)N(=O)=O,1.82
N1N=C(C)C(N(=O)=O)=C1C(=O)NCCc2ccccc2,1.82
N1N=C(C)C(N(=O)=O)=C1C(=O)N(C)Cc2ccccc2,1.65
CN(CC1=CC=CC=C1)C(=O)C1=NNC(C)=C1N(=O)=O,1.65
n1c(N)nc(N)c(Cc2cc(OC)c(OC3)c(O3)c2)c1,1.38
[Cl-].CN1C=C[N+](CCC2=CC=C(C=C2)N(=O)=O)=C1\C=N\O,-1.46
OCc1cnc(C)c(O)c1C=NNc2ncccc2,2.46
CC1=NC=C(CO)C(\C=N\NC2=NC=CC=C2)=C1O,2.46
n1c(N)nc(N)c(Cc2c(C)cc(OC3)c(O3)c2)c1,1.89
c1cc(OC)ccc1NC(=O)NN=CC2=CC=CN2,2.67
COC1=CC=C(NC(=O)N\N=C\C2=CC=CN2)C=C1,2.67
c1ccccc1NC(=O)NN=Cc2cccn2C,2.71
CN1C=CC=C1\C=N\NC(=O)NC1=CC=CC=C1,2.71
c1cnc2ccc3n(C)c(N(C)C)nc3c2c1,2.28
CC(=O)Oc1ccccc1C(=O)OCC(=O)NCC(=O)N,-0.43
COc1ccccc1NS(=O)(=O)c1ccc(N)cc1,1.56
C#CCN1N=NN=C1Oc(c2)ccc(c2)NC(=O)N(C)C,1.0
CNC(=NC#N)Nc1cccc(c1)c2csc(N=C(N)N)n2,1.6
CC[C@]1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,1.84
CN\C(NC1=CC=CC(=C1)C1=CSC(N=C(N)N)=N1)=N/C#N,1.6
CCC(C)NC(=O)C=C(Br)C1=CC=C(Cl)C=C1,3.9
CCC(C)NC(=O)/C=C(/C1=CC=C(C=C1)Cl)\Br,3.9
CCC(C)NC(=O)C(\Br)=C\C1=CC(Cl)=CC=C1,3.9
CC(=O)Oc1ccccc1C(=O)OCC(=O)OCC,1.67
COC(=O)[C@H]1OC(O[C@H]1C(=O)OC)C1=CC=CC=C1,2.49
CCC1=CC(=C2C=CC=CC(OC)=C12)S(=O)(=O)O[Na],-0.98
[Na+].CC(C)C1=CC2=C(C=CC2=CC=C1)S([O-])(=O)=O,-2.13
CCCC1=CC(=C2C=CC=CC=C12)S(=O)(=O)O[Na],-1.11
O=C1[C@@H]2[C@H]3[C@H]4[C@@H]2C2(OCCO2)[C@@H]2[C@H]4C[C@H]3[C@H]12,0.51
CC(=O)C(=Cc1cc(OC)ccc1)C(=O)C,1.79
COc1ccc(C=C(C(C)=O)C(C)=O)cc1,1.73
CC(=O)C(=Cc1c(OC)cccc1)C(=O)C,1.73
CC(C)OC1=CC=C2C(C)=CC(=O)OC2=C1,3.33
COC1=CC=C2C(C)=C(C)C(=O)OC2=C1C,3.45
CCOC(=O)C(=C\C1=CC=CC=C1)\C(C)=O,2.21
CC(=O)C(=Cc1ccccc1)C(=O)OCC,2.21
Cc1ccccc1C=C(C(=O)C)C(=O)C,1.98
Cc1ccc(C=C(C(C)=O)C(C)=O)cc1,2.14
[I-].COC1=CC=C(C=C1)C1=CC=[N+](C)C=C1,-2.14
CCN1C=C(C(=O)OC)C(=O)C2=C1N=C(C)C=C2,1.23
CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1,1.84
CCN1C(=O)C(=O)c2cc(OC)c(OC)cc2C1=O,1.31
Clc1ccc(cc1)N2CC(=NC2=O)N3CCCC3,2.0
CC(C)(C)C(=O)C(=N\NC1=CC(Cl)=CC=C1)\C#N,4.62
CC(C)(C)C(=O)C(C#N)=NNc1cc(Cl)ccc1,4.62
CC(=O)OC1C(CCl)OC(C1OC(C)=O)N1C=C(F)C(=O)NC1=O,0.38
CC(C)C(=O)N[C@H](OC1=CC=C(C=O)C=C1)C(Cl)(Cl)Cl,3.68
CCOc1ccc(cc1)C2(CC2(Cl)Cl)C(=O)OC,4.1
c1nc(N)nc(N)c1Cc2c(Cl)c(OC)cc(OC)c2Cl,2.55
C1=CC2=NN(C3CCCC3)N=C2C=C1NC(=O)C(Cl)Cl,3.4
COCON1[C@@H](N(CC1=O)C(C)=O)C1=CC=C(Cl)C=C1Cl,1.98
CCOCO\N=C\NC1=CC(Cl)=C(OCC#C)C(Cl)=C1,3.5
CCOCON=CNc1cc(Cl)c(OCC#C)c(Cl)c1,3.5
CC(C)O\N=C\NC1=CC(Cl)=C(OCC#C)C(Cl)=C1,3.9
CC(C)ON=CNc1cc(Cl)c(OCC#C)c(Cl)c1,3.9
CCCO\N=C\NC1=CC(Cl)=C(OCC#C)C(Cl)=C1,4.0
CCCON=CNc1cc(Cl)c(OCC#C)c(Cl)c1,4.0
O=C1C(N2CC2)=C(Br)C(=O)C(N3CC3)=C1CCOC(=O)N,0.68
CC(C)C1(C)N=C(NC1=O)c2ncc(Br)cc2C(O)=O,1.19
Cc1cc2cc(C)c(C)cc2cc1,4.73
c1ccccc1C(=O)OCC(=O)N2C(C(=O)O)CC2,0.79
CC(C)C(=O)C(=NNC1=C(C)C=C(Cl)C=C1)C#N,4.31
O=C1N=C(CN1c1ccc(Cl)cc1)N1CCOCC1,1.5
c1ccc2N=C(C3CC=CCC3)NS(=O)(=O)c2c1,2.05
C1CNCCN1C(=O)CN2C(=O)Sc3ccc(Cl)cc23,1.35
O=S1(=O)N=C(NC2=CC=CC=C12)C1CCC=CC1,2.05
Cc1ccccc1NS(=O)(=O)c1ccc(N)cc1,2.03
c1ccccc1C(=O)OCCCC2=CN=CN2,2.64
O=C(OCCCC1=CNC=N1)C1=CC=CC=C1,2.64
CCOC(=O)c1cc2ccc(CC)cc2[n][n]1,2.31
C(CC1=NC=CN1)C1COC2=CC=CC=C2O1,1.99
Cn1ccnc1CC3COc2ccccc2O3,1.93
c1cc2C(=O)N3CCCCCC3=Nc2cc1,2.0
Nc1ccc(Cc2ccc(N)cc2)cc1,1.59
CC1=CC=CC(C)=C1C=CC1=CNC=N1,3.35
CC1=CC=CC(C)=C1\C=C\C1=CNC=N1,3.35
[ClH:16].[ClH:17].[NH2:1][C:2]1=[CH:15][CH:14]=[C:5]([CH2:6][C:7]2=[CH:13][CH:12]=[C:10]([NH2:11])[CH:9]=[CH:8]2)[CH:4]=[CH:3]1,1.59
C(C[N+]1=CC=CC=C1)C1=CC=CC=C1,-2.35
[I-].CC[N+]1=CC=C(C=C1)C1=CC=CC=C1,-2.08
[I-].CC1=CC=C(C=C1)C1=CC=[N+](C)C=C1,-1.9
[Br-].C(C[n+]1ccccc1)c1ccccc1,-2.35
COc1cc(cc(OC)c1OC)n2c(nn(C)c2=S)C(F)(F)F,2.04
FC(F)(F)c1cc2CC(C3N)CCC3c2cc1,3.54
CCOC(=O)C1=C(C)C2=C(CCC(C=O)=C2Cl)N1,3.92
CCOC(=O)C(=CC1=CC=CC=C1Cl)C(C)=O,2.84
CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl,3.25
C\C(=N\NC(=O)C1=CC=CC(Br)=C1)C1=CN=CC=N1,2.9
OC1=CC=CC=C1\C=N\C1=CC=CC=C1,3.09
N1C(=O)CC1Oc2cc3ccccc3cc2,2.29
c1ccc2C(=O)C=C(N3C(C)C3)C(=O)c2c1,2.17
c1cnccc1C(=O)c2ccccc2OC,1.86
COc1ccc(cc1)C(=O)c1cc[n]cc1,1.94
[Na]OC(=O)C1=CC=CC=C1NC1=CC=CC=C1,0.02
ON=C(c1ccccc1)c1ccccc1,3.2
O=NC(C1=CC=CC=C1)C1=CC=CC=C1,3.2
C1=CC=C(C=C1)/C=[N+](/C2=CC=CC=C2)\[O-],1.88
c1ccccc1N(=O)=Cc2ccccc2,1.88
Oc1ccccc1C=Nc2ccccc2,3.09
COC1=C(NS(=O)(=O)C2=CC=C(N)C=C2)C=CC=C1Cl,2.43
O=C(CC1=CC=CC=C1)C1=CC=NC=C1,1.35
c1cc2c(OCCC#N)cccc2cc1,2.8
Cc1ccc(cc1)C(=O)c1cc[n]cc1,2.51
CC(=NNC(=O)c1ccc(cc1)N(=O)=O)c2cnccn2,2.1
C\C(=N\NC(=O)C1=CC=C(C=C1)N(=O)=O)C1=CN=CC=N1,2.1
C\C(=N/NC(=O)C1=CC=C(C=C1)[N+]([O-])=O)C1=NC=CN=C1,2.1
NC(=S)NN=C(c1cccc(c1)N(=O)=O)c2ccccn2,1.9
NC(=S)N\N=C(\C1=CC=CC(=C1)N(=O)=O)C1=CC=CC=N1,1.9
O=C(CC1=CC=CC=C1)NC1=C2N=CN=C2N=CN1,1.19
N1C(=O)CC1Oc2c3ccccc3ccc2,2.66
Oc1ccccc1C(=O)Nc1ccccc1,3.27
O=C(OCc1ccccc1)c1ccc[n]c1,2.4
O=C(Nc1ccccc1)Oc1ccccc1,3.3
C(c1ccccc1)c1ccccc1,4.14
Cc1ccc(cc1)-c1ccccc1,4.63
S=C(Nc1ccccc1)c1ccccc1,3.03
s1c(C(#N))c(C)c(c2ccccc2)c1S(=O)C,3.36
N1C(=O)CC1Sc2cc3ccccc3cc2,2.64
O=C1N([C@H]2CCC(=O)O[Pt]3(N[C@@H]4CCCC[C@H]4N3)OC2=O)C(=O)C2=C1C=CC=C2,2.067
O=C1N(C2CCC(=O)O[Pt]3(NC4CCCCC4N3)OC2=O)C(=O)C2=C1C=CC=C2,2.067
CCN1C=C(C(=O)c2cc3OCOc3cc12)C(O)=O,0.94
COC(=O)\C=C\CN1C(=O)C2=CC=CC=C2C1=O,2.46
OC(=O)CN1C=CC(=C1)C(=O)C1=CC=CC=C1,0.92
OC(=O)CC1=CC=C(N1)C(=O)C1=CC=CC=C1,1.87
Oc1cc(ccc1)Nc1ccccc1C(O)=O,3.49
Nc1cc(O)c(cc1)C(=O)Oc1ccccc1,3.15
c1cc2C(=O)C(C)=C(C)Oc2cc1OCC#N,1.96
Cc3oc2nc1oc(=O)ccc1c(C)c2c3C,2.19
Cc2coc3nc1oc(=O)c(C)c(C)c1cc23,2.25
Cc3oc2nc1oc(=O)cc(C)c1cc2c3C,2.25
Cc1cc(ccc1)Oc1ccc(cc1)[N+]([O-])=O,4.4
OC(=O)c1ccccc1Nc1ccccc1,4.36
O=C(CC1=CC=CC=C1)NC1=NC=NC2=C1N=CN2,1.19
N\C(=N/O)C1=CC2=C(C=C1)N=C(N2)C1=NC=CC=C1,1.2
NC(=N)C1=CC2=C(C=C1)N=C(N2)C1=NC=CC=C1,-0.53
CN1C=C(C(N)=O)C(NC2=CC=C(I)C=C2F)=CC1=O,1.28
Oc1ccc(Cl)cc1Cc1ccccc1,3.6
C\C=C\C#CC#CC#C\C=C\C(Cl)CO,3.91
CC=CC#CC#CC#CC=CC(Cl)CO,3.91
COc2cc(OC)nc(Oc1cccc(Cl)c1C(O)=O)n2,2.23
COC1=CC(OC)=NC(SC2=CC=CC(Cl)=C2C(O)=O)=N1,0.6
[Na+].COc1cc([n]c([n]1)Sc1cccc(Cl)c1C([O-])=O)OC,0.6
c1cc(Cl)ccc1S(=O)(=O)NC(=O)Nc2ccccc2,3.61
CCC1=C(C(O)=O)C(=O)C=NN1c1ccc(Cl)cc1,-2.2
CC(C)C(=O)C(=NNC1=C(Cl)C=CC(=C1)C(F)(F)F)C#N,5.31
CC(C)C(=O)C(=NNC1=C(C=C(Cl)C=C1)C(F)(F)F)C#N,5.67
ClC=CCON=CNc1cc(Cl)c(OCC#C)c(Cl)c1,3.9
Cl\C=C/CO\N=C\NC1=CC(Cl)=C(OCC#C)C(Cl)=C1,3.9
Cl\C=C\CO\N=C\NC1=CC(Cl)=C(OCC#C)C(Cl)=C1,3.9
CCOC(=O)C1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O,3.15
CC12CC1(C)C(=O)N(c1cc(Cl)cc(Cl)c1)C2=O,3.08
CC(=NNC(=O)c1ccc(Br)cc1)c2cnccn2,2.9
C\C(=N\NC(=O)C1=CC=C(Br)C=C1)C1=CN=CC=N1,2.9
C\C(=N/NC(=O)C1=CC=C(Br)C=C1)C1=NC=CN=C1,2.9
CC(=NNC(=O)c1cccc(Br)c1)c2cnccn2,2.9
OC(c(cccc1)c1)c(ccc(c2)Cl)c2,3.61
[CH:8](=[CH:7]\[C:6]1=[N:1][CH:2]=[CH:3][CH:4]=[CH:5]1)\[C:9]1=[CH:14][CH:13]=[CH:12][CH:11]=[CH:10]1,1.96
n1ccccc1CS(=O)C2=Nc3ccccc3N2,1.33
C(=Nc1ccccc1)c2ccccc2,2.82
CN1C(CC(=O)O)=CN=C1C(=O)c2ccc(N(=O)=O)cc2,0.86
CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O,1.9
CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc1[n]cc[s]1,1.64
c1ccc2S(=O)(=O)N(C)C(C(=O)Nc3nccs3)C(=O)c2c1,1.64
c1cc(N(=O)=O)ccc1C(=O)N(N)c2ccccc2,2.48
N1=CSC=C1C2=Nc3ccccc3N2C(=O)OCC,2.51
c1cccc(O)c1C=NNC(=O)c2ccncc2,2.16
OC1=C(\C=N\NC(=O)C2=CC=NC=C2)C=CC=C1,2.16
Cc1cc(c(O)cc1)-[n]1[n]c2ccccc2[n]1,4.31
c1cnccc1c2c(C)nc(OC)c(C#N)c2,2.41
c1cnccc1c2cnc(OCC)c(C#N)c2,2.59
CC1=CC=C(C=C1)C1=NC2=CC=CN=C2N1,3.02
c1cnc2N=C(c3ccc(C)cc3)Nc2c1,3.02
[ClH:17].[NH2:1][C:2]1=[CH:16][C:15]2=[N:14][C:13]3=[C:7]([CH:8]=[CH:9][C:10]([NH2:11])=[CH:12]3)[CH:6]=[C:5]2[CH:4]=[CH:3]1,1.83
Nc1cccc2c1Cc1ccccc-21,3.18
Nc1cc2Cc3ccccc3-c2cc1,3.14
[CH:1](=[N:2]\[C:3]1=[CH:8][CH:7]=[CH:6][CH:5]=[CH:4]1)\[C:9]1=[CH:14][CH:13]=[CH:12][CH:11]=[CH:10]1,2.82
C(=N/C1=CC=CC=C1)\C1=CC=CC=C1,2.82
[Cl:4][C:3]1=[CH:2][CH:1]=[C:8]([C:6]([Cl:7])=[CH:5]1)[C@@:9]1([CH2:10][N:11]2[CH:15]=[N:14][CH:13]=[N:12]2)[CH2:16][C@H:17]([Br:18])[CH2:19][O:20]1,3.24
Nc1ccc(Cc2cc(Cl)c(N)cc2)cc1Cl,3.91
Clc1cc(NC=NOCC=C)cc(Cl)c1OCC#C,3.7
Oc1ccc(Cc2ccccc2)cc1,3.47
OCC1=CC=C(C=C1)C1=CC=CC=C1,3.2
c1ccccc1OCc2ccccc2,3.79
CC1=CC(OC2=CC=CC=C2)=CC=C1,4.46
OC(=O)C1=C(CSc2[n][n]c[s]2)CS[C@@H]2[C@H](NC(=O)C[n]3c[n][n][n]3)C(=O)N12,-0.67
OC(=O)C1=C(CSC2=NN=CS2)CSC2C(NC(=O)CN3C=NN=N3)C(=O)N12,-0.67
NC(=S)NN=C(c1ccccc1)c2ccccn2,1.92
NC(=S)N\N=C(\C1=CC=CC=C1)C1=CC=CC=N1,1.92
CC(=O)NC1=C(NS(=O)(=O)C2=CC=C(C=C2)[N+]([O-])=O)C=NC=C1,0.71
O=C(CSC1=NN=C(O1)C1=CC=CS1)NCCN1C(=O)CSC1=O,2.31
c1cc(S(=O)C)cc(OC)c1C2=Nc3cnncc3N2,0.39
c1cc(S(=O)C)cc(OC)c1C2=Nc3nnccc3N2,0.23
c1cc(S(=O)C)cc(OC)c1C2=Nc3ncncc3N2,0.53
c1cc(S(=O)C)cc(OC)c1C2=Nc3nccnc3N2,0.66
CC(=NNC(=O)c1ccc(O)cc1)c2cnccn2,1.9
C\C(=N\NC(=O)C1=CC=C(O)C=C1)C1=CN=CC=N1,1.9
C\C(=N/NC(=O)C1=CC=C(O)C=C1)C1=NC=CN=C1,1.9
CN(OC)C(=O)Nc1ccc(C=C(C#N)C#N)cc1,2.19
O=C1CCC(=NN1)c1ccc(cc1)-[n]1cc[n]c1,0.96
N#Cc1cc(c[n]c1NCCO)-c1cc[n]cc1,1.17
OC(c1ccccc1)c1ccccc1,2.67
c1ccccc1Oc2ccccc2OC,2.92
C\C(=N\NC(=O)C1=CC=CC=C1)C1=CN=CC=N1,1.9
C1=CC=C2C=CC(C(=O)OCC)=C2C=C1,3.83
CC1=C(C=CC(N)=C1)S(=O)(=O)NC1=CC=C(Cl)C=C1,2.73
CC1=C(C=CC(N)=C1)S(=O)(=O)NC1=C(Cl)C=CC=C1,2.66
CC1=C(NS(=O)(=O)C2=CC=C(N)C=C2)C=CC(Cl)=C1,2.65
CC1=CC(Cl)=C(NS(=O)(=O)C2=CC=C(N)C=C2)C=C1,2.37
CC1=C(Cl)C=C(NS(=O)(=O)C2=CC=C(N)C=C2)C=C1,2.92
CC1=C(NS(=O)(=O)C2=CC=C(N)C=C2)C=C(Cl)C=C1,2.73
C1=CC2=NN(C3CCCC3)N=C2C=C1NC(=O)C(Cl)(Cl)Cl,4.12
COC(=O)c1cc(OC(=O)N2CCCC2)c(Cl)cc1Cl,3.95
OCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl,1.76
Clc1ccc(cc1Cl)N2CC(=NC2=O)N3CCOCC3,1.9
C[C@]1(OC[C@@H](CN2C=NC=N2)O1)C1=CC=C(Cl)C=C1Cl,3.68
CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br,4.4
c1cc2OC(C(=O)O)=CC(=O)c2c(OCC(O)C)c1,1.32
c1ccc2ccccc2c1OCCC(=O)O,3.0
COc1ccc2cc(CC(=O)O)ccc2c1,2.82
[Na]OC(=O)CCOC1=C2C=CC=CC2=CC=C1,-0.9
O=S(=O)(Cc1ccccc1)c1ccccc1,2.05
OC1=CC=C(OCC2=CC=CC=C2)C=C1,3.2
Oc1ccc(Cc2ccc(O)cc2)cc1,2.91
CC(=NNC(=O)c1ccccc1)c2cnccn2,1.9
C\C(=N/NC(=O)C1=CC=CC=C1)C1=NC=CN=C1,1.9
ClC1=CC(N\C=N\OCC=C)=CC(Cl)=C1OCC#C,3.7
c1ncccc1C(=O)Nc2ccc(C)cc2,2.08
Cc2nccc3c1ccccc1n(C)c23,3.01
S1C=C(C)N=C1c2ccc(C(C)C(=O)O)cc2F,3.52
S1C(C)=CN=C1c2ccc(C(C)C(=O)O)cc2F,3.55
OC(=O)C(Cc1ccc(F)cc1)n2cccc2,2.04
CNc2nccn3c(Cc1ccccc1F)nnc23,1.56
CNc1[n]c[n]c2c1[n]c[n]2Cc1ccccc1F,1.86
OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,0.5
s1c(C(=O)C)c(N)c(c2ccc(Cl)cc2)c1S(=O)C,3.18
S1C=C(C)N=C1c2ccc(C(C)C(=O)O)cc2Cl,3.65
S1C(C)=CN=C1c2ccc(C(C)C(=O)O)cc2Cl,3.66
CC(C)(C)C(=O)C(=N\NC1=C(Cl)C=C(Cl)C(Cl)=C1)\C#N,5.86
CC(C)(C)C(=O)C(C#N)=NNc1cc(Cl)c(Cl)cc1Cl,5.86
CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1,3.3
CCOC(=O)C(=C\C1=C(Cl)C=CC=C1Cl)\C(C)=O,2.86
CC(=O)C(=Cc1c(Cl)cccc1Cl)C(=O)OCC,2.86
CCOC(=O)C(=C\C1=C(Cl)C=C(Cl)C=C1)\C(C)=O,3.67
CC(=O)C(=Cc1c(Cl)cc(Cl)cc1)C(=O)OCC,3.67
CCOC(=O)C(=C\C1=CC(Cl)=C(Cl)C=C1)\C(C)=O,3.92
CC(=O)C(=Cc1cc(Cl)c(Cl)cc1)C(=O)OCC,3.92
NN=C(c1ccccc1)c1ccccc1,2.79
Cc1[n]ccc2c1[nH]c1cc(ccc21)OC,3.56
c1cnccc1c2cnc(NCC)c(C#N)c2,2.33
NC(=O)C(c2ncccc2)c1ccccc1,0.83
C[n]1c(N)[n]c2[n]cc(cc12)-c1ccccc1,2.23
c1cnccc1c2cnc(N(C)C)c(C#N)c2,2.13
[S:9]=[C:8]([NH:1][C:2]1=[CH:7][CH:6]=[CH:5][CH:4]=[CH:3]1)[NH:10][C:11]1=[CH:16][CH:15]=[CH:14][CH:13]=[CH:12]1,2.17
CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O,2.6
CC(=O)Nc1ccc2c(OC(C)=C(C)C2=O)c1[N+]([O-])=O,1.61
c1cc(N)ccc1S(=O)(=O)c2ccc(C(=O)N)cc2,0.9
S1C=C(C(=O)N)N=C1c2ccc(C(C)C(=O)O)cc2,2.17
Nc1cc(O)c(cc1)C(=O)Oc1cc(N)ccc1,2.08
Nc1ccc(cc1)OC(=O)c1ccc(N)cc1O,2.04
C=CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,1.69
C(C1CC2=NOS3=C2C(=NO3)C1)c4ccccc4,2.8
Nc1cc(ccc1)Nc1ccccc1C(O)=O,2.99
NC(=O)Nc1ccc(Oc2ccccc2)cc1,2.8
c1ccc2ccc(O)c(C=NNC(=O)C)c2c1,2.91
CC(=O)N\N=C\C1=C(O)C=CC2=CC=CC=C12,2.91
CC(=O)Nc1ccc(Oc2ccccn2)cc1,1.57
O=NN(Cc1ccccc1)c1ccccc1,3.38
NN(C(=O)c1ccccc1)c1ccccc1,2.3
NC(=O)N(C1=CC=CC=C1)C1=CC=CC=C1,1.53
Clc1ccc(cc1)Oc1cc(Cl)c(Cl)c(Cl)c1Cl,6.61
c1cc(Cl)ccc1Oc2c(Cl)c(Cl)c(Cl)cc2Cl,6.47
c1cc(Cl)ccc1Oc2c(Cl)c(Cl)cc(Cl)c2Cl,6.41
CN(OC)C(=O)Nc1ccc(C(C)C)cc1,2.95
CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,1.97
CC1=C(O)C(=O)C=CN1CCC(=O)N(C)CC,-0.69
CC1=C(O)C(=O)C=CN1CCC(=O)NCCC,-0.4
[Na+].CCCC(C)C1(CC=C)C(=O)NC([O-])=NC1=O,1.97
CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,3.23
C(C)(C)NNC(=O)COc1c(C)cccc1,1.83
C(C)(C)NNC(=O)COc1cc(C)ccc1,1.77
C(C)(C)NNC(=O)COc1ccc(C)cc1,1.81
CC(C)NNC(=O)C(C)OC1=CC=CC=C1,1.39
CN(C)c1c(C)cc(cc1C)OC(=O)NC,2.56
CNC(=O)OC1=CC=C(CC(C)C)C=C1,3.2
NCCCCNC(=O)c1ccccc1OC,0.58
COc1ccccc1C(=O)NCCN(C)C,1.14
c1cc(NC)ccc1C(=O)OCCN(C)C,1.95
CN(C)C(=O)OCc1cc(N(C)C)ccc1,2.28
CN(C)CC(=O)Nc1c(C)cccc1C,0.94
NCCCC(=O)Nc1c(C)cccc1C,0.71
CC(C)NC(=O)NC1=C(C)C(C)=CC=C1,2.7
c1cc(CCC)ccc1NC(=O)N(C)C,2.55
CCNCC(=O)Nc1c(C)cccc1C,1.32
CC(C)(C)CC1(CC=C)C(=O)NC(=O)NC1=O,2.06
CCC(C)(C)C1(CC=C)C(=O)NC(=O)NC1=O,2.06
CC(C)C(=O)NCc1c(O)c(=O)cc(C)n1C,-0.35
CC(C)=CCC1(C(C)C)C(=O)NC(=O)NC1=O,2.23
CN(\N=N\C1=CC=C(C=C1)C(N)=O)C(C)(C)C,2.61
c1cc(S(=O)(=O)N)cc(N(=O)=O)c1OCCCCCC,2.99
c3ccc(N)cc3O[Si]12OCCN(CCO2)CCO1,-1.15
c1cc(S(=O)(=O)N(C)C)ccc1N(C)C(=O)CCO,-0.26
CCCCCCOC(=O)C1=CCC(=O)NC(=O)N1,1.76
N1C(=O)NC(=O)C=C1C(=O)OCCCCCCC,2.15
COC1=CC(C(O)CNC(=O)CN)=C(OC)C=C1,-0.5
CN(C)S(=O)(=O)c1ccc(cc1)N(C)C(=O)CC,0.71
CCC(C)C(=O)NC1=CC(C)=CC=C1S(N)(=O)=O,1.45
Nc1ccccc1S(=O)(=O)NC(=O)C(CC)CC,1.64
CCC(CC)C(=O)Nc1ccccc1S(N)(=O)=O,1.62
CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1,2.34
CCCCCNC(=O)c1ccc(S(=O)(=O)N)cc1,1.51
S1C(=CC(=O)OCC)NC(=O)C1N2CCCCC2,2.34
CCOC(=O)\C=C1/NC(=O)C(S1)N1CCCCC1,2.34
C(C)(C)NNC(=O)COc1c(OC)cccc1,1.11
C(C)(C)NNC(=O)COc1cc(OC)ccc1,1.33
C(C)(C)NNC(=O)COc1ccc(OC)cc1,1.21
CC1=C(O)C(=O)C=CN1CCC(=O)NC(C)C,-0.47
C1C(C)N2C(=O)C(CC)=C(C)N=C2CC1,1.43
Cc(cccc1C)c1NC(C(CC)N)=O,0.84
CCN(CC)CC(=O)Nc1ccccc1,2.49
C1=CC(=CC=C1N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,-2.67
CC(COC(=O)[C@H](CC1=CC(=C(C=C1)O)O)N)O,-0.49
c1c(O)c(O)ccc1CC(N)C(=O)OCC(O)C,-0.49
c3ccccc3O[Si]12OCCN(CCO2)CCO1,-0.3
CCCCCOC(=O)c1ccc(cc1)S(N)(=O)=O,2.71
CN(C)CCOC(=O)c1ccc(cc1)S(C)(=O)=O,0.45
OC(=O)CCCCCCCN1C(=O)C=CC1=O,1.99
CC(C)OC(=O)[C@@H](N)Cc1ccc(O)c(O)c1,0.57
CC(C)OC(=O)C(N)CC1=CC=C(O)C(O)=C1,0.57
c1c(OCC)c(OCC)ccc1NC(=O)OC,2.1
CCCOC(=O)[C@H](CC1=CC(=C(C=C1)O)O)N,0.76
c1c(O)c(O)ccc1CC(N)C(=O)OCCC,0.76
O=C1C=CC(=O)N1CCCCCC(=O)OCC,1.5
CN(C)C(=O)Oc1ccccc1OC(C)C,2.06
CNC(=O)Oc1ccc(OCCCC)cc1,2.86
CCCCOc1cc(ccc1)OC(=O)NC,2.96
[H][C@]1(O[C@]1([H])C(=O)CC\C=C\C\C=C\C)C(N)=O,1.2
c1cc(OC)ccc1C(=O)OCCN(C)C,2.21
CNC(=O)Oc1ccccc1SCCCC,2.98
CC1=CC(=O)N(O)C(=C1)C1CCCCC1,2.3
c1cc(N)ccc1OC2OC(CO)C(O)C(O)C2O,-2.67
Nc1ccccc1OC2OC(CO)C(O)C(O)C2O,-1.23
CN(C)CCCNC(=O)c1ccccc1,1.27
C1=CC=C(C(=C1)N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,-1.23
c1ccccc1C(=O)NCNCC(C)C,1.73
[I-].CCCCCC[N+]1=CC(=CC=C1)C(N)=O,-1.26
C(CN1CCCCC1)c1c[n]ccc1,1.66
CN(C)C(N(C)C)=S(I)c1ccc(OC)cc1N(=O)=O,-0.22
CN(C)C(N(C)C)=S(I)c1ccc(C)cc1N(=O)=O,0.23
[Cl-].CN1C=C[N+](CCN2CCN(CC2)S(=O)(=O)C(F)(F)F)=C1\C=N\O,-1.26
[CH3:13][O:12][CH2:11][C@@H:9]([CH3:10])[N:8]([C:14](=[O:15])[CH2:16][Cl:17])[C:7]1=[C:5]([CH3:6])[S:4][CH:3]=[C:2]1[CH3:1],2.15
CC1=CSC(=C1N([C@@H](C)COC)C(=O)CCl)C,1.89
COCC(C)N(C(=O)CCl)c1c(C)c[s]c1C,2.15
CN(C)C(N(C)C)=S(I)c1cc(Cl)c(C)cc1,0.45
CC(C)(C)NC[C@H](O)C1=CC(Cl)=C(N)C(Cl)=C1,2.94
CC(C)C1=CC=CC=C1C(C)C,4.1
CC(C)C1=CC=C(C=C1)C(C)C,5.23
[CH2:3]1[CH2:4]\[CH:5]=[CH:6]/[CH2:7][CH2:8]\[CH:9]=[CH:10]/[CH2:11][CH2:12]\[CH:1]=[CH:2]/1,5.5
C1C\C=C\CC\C=C\CC\C=C\1,5.5
C1CC=CCCC=CCCC=C1,5.5
CCCCCCc1ccccc1,5.52
CCOC(=O)[C@@H](SP(=S)(OC)OC)C1=CC=CC=C1,3.69
CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1,3.69
c1cc(C(=O)N)ccc1N=NN(C)C(C)(C)C,2.61
CCCCN(C)\N=N\C1=CC=C(C=C1)C(N)=O,2.46
c1cc(C(=O)N)ccc1N=NN(C)CCCC,2.46
CCN(CC)CC(=O)Nc1ccc(N)cc1,1.09
CCCCNCc1ccc(C)cc1,3.49
c1ccccc1CC(CCCC)N,3.36
CCCCCCCc1ccncc1,5.0
CCCCCCc1ccc(N)cc1,4.21
CN(C)CCCCc1ccccc1,3.15
c1ccccc1CC(C(C)(C)C)N,2.91
c1ccccc1CC(CC(C)C)N,3.29
c1ccccc1C(C(C)C)CNC,3.12
CNC(CC1=CC=CC=C1)C(C)C,3.12
CN(C)C(N(C)C)=S(I)c1ccccc1C,-0.1
CN(C)C(N(C)C)=S(I)c1cc(C)ccc1,-0.14
CN(C)C(N(C)C)=S(I)c1ccc(C)cc1,-0.1
CN(C)C(N(C)C)=S(I)c1c(OC)cccc1,-0.52
CN(C)C(N(C)C)=S(I)c1cc(OC)ccc1,-0.5
CN(C)C(N(C)C)=S(I)c1ccc(OC)cc1,-0.51
[Cl-].CCCN(CCC[N+]1=C(\C=N\O)N(C)C=C1)S(=O)(=O)C(F)(F)F,-0.52
[CH3:1][NH:2][P@:3](=[O:4])([O:5][CH3:6])[O:7][C:8]1=[C:13]([Cl:14])[CH:12]=[C:11]([CH:10]=[CH:9]1)[C:15]([CH3:16])([CH3:17])[CH3:18],3.42
COP(=O)(NC)Oc1ccc(cc1Cl)C(C)(C)C,3.42
CC(C)c1cccc(C(C)C)c1N,3.18
CNNCC1=CC=C(C=C1)C(=O)NC(C)C,0.06
C1=NC=CN1CC(O)CN2C3CCCCC23,1.07
CNCCN(C)S(=O)(=O)c1ccc(CONC(=O)N)c(c1)N(=O)=O,0.45
OCCCCCCCNC1=C2N=CN=C2N=CN1,1.73
OCCCCCCCNC1=NC=NC2=C1N=CN2,1.73
CCCCOCCCNC1=C2N=CN=C2N=CN1,2.22
CCCCOCCCNC1=NC=NC2=C1N=CN2,2.22
CC(C)CCCCNC1=C2N=CN=C2N=CN1,3.61
CC(C)CCCCNC1=NC=NC2=C1N=CN2,3.61
CCCCCCCNC1=NC=NC2=C1NC=N2,3.71
CCCCCCCNC1=NC=NC2=C1N=CN2,3.71
S1C(NC)=NC(C)=C1C(=O)CCN2CCCC2,1.86
S1C(N)=NC(C)=C1C(=O)CCN2CCCCC2,2.13
[O-][N+](=O)c1cc(ccc1NCCO)N(CCO)CCO,1.7
CCN(CC)NC(=O)NS(=O)(=O)c1ccc(C)cc1,0.47
[Cl-].COC(=O)CCCCC[N+]1=C(\C=N\O)N(C)C=C1,-2.21
S1C(NC)=NC(C)=C1C(=O)CCN2CCOCC2,0.95
[Cl-].CCCC(OC[N+]1=C(\C=N\O)N(C)C=C1)C=C,-0.87
CCC/C=C/COCN1C=C[N+](=C1/C=N/O)C.[Cl-],-0.71
C[N+]1=C(N(C=C1)COC2CCCCC2)/C=N/O.[Cl-],-1.02
[Cl-].CN1C=C[N+](COCC2CCCC2)=C1\C=N\O,-0.82
CCCCN(C)\N=N\C1=CC=CC=C1C(N)=O,3.52
CC1=CC(=C(O)C(C)=C1)C(C)(C)C,4.08
CCP(=O)(OC1=CC=C(C=C1)[N+]([O-])=O)OC(C)(C)C,2.4
CCOP(=O)(OC1=CC=C(C=C1)N(=O)=O)C(C)(C)C,2.4
CCNC1=CC=NC=C1S(=O)(=O)N\C(NC(C)C)=N\C#N,-0.24
CCNc1ccncc1S(=O)(=O)NC(NC(C)C)=NC#N,-0.24
C1CN(c2ncccn2)CCN1CC3OC(N)=NC3,0.21
CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)S(N)(=O)=O)[N+]([O-])=O,3.73
O=N(=O)C(C)(C)c(c1)c(N(=O)=O)cc(c1)S(=O)(=O)N(C)CCN,0.65
CN(C)\C=N\C1=NC(=O)N(C=C1)C1OC(CO)C(O)C1O,-1.68
CN(C)C=NC1=NC(=O)N(C2OC(CO)C(O)C2O)C=C1,-1.68
CN(C)C=NC1=NC(=O)N(C=C1)[C@H]2C[C@@H]([C@H](O2)CO)O,-1.54
CN(C)\C=N\C1=NC(=O)N(C=C1)C1CC(O)C(CO)O1,-1.54
O1C(CO)C(O)CC1N2C(=O)N=C(N=CN(C)C)C=C2,-1.54
C1CCC2C(C1)N2CC(CN3C=CN=C3[N+](=O)[O-])O,1.07
N1N=C(C)C(N(=O)=O)=C1C(=O)N(C)C2CCCCC2,1.68
CN(C1CCCCC1)C(=O)C1=NNC(C)=C1N(=O)=O,1.68
CN(C)C=NC1=NC(=O)N(C=C1)[C@H]2CC[C@H](O2)CO,-0.95
CN(C)\C=N\C1=NC(=O)N(C=C1)C1CCC(CO)O1,-0.95
O=C1N(C2OC(CO)CC2)C=CC(N=CN(C)C)=N1,-0.95
CCCCN(C)N=Nc1ccccc1C(=O)N,3.52
CC(C)C1=CC=CC(C(C)C)=C1O,3.79
OCCCCCCC1=CC=CC=C1,3.29
O=C(C(C(=CCCC1)C1)CCC2)C2,3.17
OC(CNC1CCCCC1Br)CN1C=CN=C1N(=O)=O,1.21
[CH3:8][C:6]1([CH3:9])[O:7][C@@H:19]2[C@H:12]3[O:13][C:14]([CH3:16])([CH3:17])[O:15][CH2:18][C@H:11]3[O:10][C@@:4]2([O:5]1)[C:2]([OH:3])=[O:1],1.35
CC1(C)O[C@H]2[C@@H]3OC(C)(C)OC[C@@H]3O[C@]2(O1)C(O)=O,1.35
CC1(C)OC2C3OC(C)(C)OCC3OC2(O1)C(O)=O,1.35
C=CC(=O)OCCOCCOCCOC(=O)C=C,0.96
S1CCS(=O)C1=C(C(=O)OC(C)C)C(=O)OC(C)C,1.6
CCCS(=O)(=O)c1cc(OC)c(OC)c(c1)OC,1.56
S1CCSC1=C(C(=O)OCCC)C(=O)OCCC,3.35
COC(=O)C1C(\C=C(\C)C(=O)OC)C1(C)C,2.67
COC(=O)C1C(C)(C)C1C=C(C)C(=O)OC,2.67
c1cccc(OCCOC)c1OCCOC,1.12
CCCCOCC1=CC=C(O)C(OC)=C1,2.2
c1cc(O)c(O)cc1C(O)CCCCC,2.32
CCCCCCc1ccc(O)cc1O,3.45
[O:1]=[C:2]1[CH2:13][CH2:12][CH2:11][CH2:10][C@@H:3]1[C:4]1=[CH:5][CH2:6][CH2:7][CH2:8][CH2:9]1,3.17
CNC(=O)OC1=C(CC(C)C)C=CC=C1,2.78
CN(C)C(=O)Oc1ccccc1C(C)C,2.65
Clc1cc(Oc2cc(Cl)c(Cl)cc2Cl)c(Cl)cc1,6.22
C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O,-0.89
CC(Br)C(=O)N(C)C1=CC=C(C=C1)S(=O)(=O)N(C)C,1.13
CN(C)S(=O)(=O)C1=CC=C(C=C1)N(C)C(=O)CCBr,1.13
O=C1N(C)C(=O)NC(=O)C1(C(C)CC)CC(Br)=C,2.43
O=C1NC(=O)NC(=O)C1(C(C)CCC)CC(Br)=C,2.09
OC[C@@H]1O[C@H](OC2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O,-1.35
[OH:4][CH2:3][C@H:2]1[O:1][C@H:11]([O:12][C:13]2=[CH:19][CH:18]=[C:16]([OH:17])[CH:15]=[CH:14]2)[C@@H:9]([OH:10])[C@H:7]([OH:8])[C@H:5]1[OH:6],-1.35
OCC1OC(OC2=CC=C(O)C=C2)C(O)C(O)C1O,-1.35
C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,-0.75
C1=CC=C(C=C1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O,-0.56
CC(C)c1ccc(OC(=O)N(C)C)cc1,3.04
O1C(CO)C(O)C(O)C(O)C1Sc2ccccc2,-0.56
C=CCS(=O)(=O)c1cc(OC)c(OC)c(OC)c1,1.34
CC(C)CCOC(=O)c1cc(O)c(O)c(O)c1,2.8
CCCCCOC(=O)c1cc(O)c(O)c(O)c1,2.67
CC(C)OC(=O)C(C(=O)OC(C)C)=C(C=S)C=S,3.75
S1C=CSC1=C(C(=O)OC(C)C)C(=O)OC(C)C,3.75
S1C=CSC1=C(C(=O)OCCC)C(=O)OCCC,3.93
CCS(=O)(=O)OC1=CC=C2OCC(C)(C)C2=C1,2.41
c1c(S(=O)(=O)OCC)cc2C(C)(C)COc2c1,2.41
CC(C)NNC(=O)C(C)OC1=CC=C(Cl)C=C1,2.14
CC(C)NNC(=O)C(C)OC1=CC=CC(Cl)=C1,2.18
CC(C)NNC(=O)C(C)OC1=CC=CC=C1Cl,2.0
CN(C)S(=O)(=O)C1=CC=C(C=C1)N(C)C(=O)CCI,1.39
CN(C)C(N(C)C)=S(I)c1c(C(=O)O)cccc1,-1.4
CN(C)C(N(C)C)=S(I)c1ccc(C(=O)O)cc1,-1.28
CN(C)C=NC1=NC(=O)N(C=C1)[C@H]2C[C@@H]([C@H](O2)CO)F,-0.64
CN(C)\C=N\C1=NC(=O)N(C=C1)C1CC(F)C(CO)O1,-0.64
O=C1N(C2OC(CO)C(F)C2)C=CC(N=CN(C)C)=N1,-0.64
[Cl-].CN1C=C[N+](CC2CCCCN2S(=O)(=O)C(F)(F)F)=C1\C=N\O,-0.69
CC(Cl)C(=O)N(C)C1=CC=C(C=C1)S(=O)(=O)N(C)C,0.98
CCC(CC)C(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1N,2.53
CCC(CC)C(=O)NC1=CC(Cl)=CC=C1S(N)(=O)=O,2.55
CN(C)S(=O)(=O)C1=CC=C(C=C1)N(C)C(=O)CCCl,0.98
CC(C)NNC(=O)CCOC1=C(Cl)C=CC=C1,2.0
CC(C)NNC(=O)CCOC1=CC=C(Cl)C=C1,2.14
CC(C)NNC(=O)CCOC1=CC(Cl)=CC=C1,2.18
[CH3:9][CH2:8][O:7][S:4](=[O:5])(=[O:6])[C:3]1=[CH:2][CH:1]=[CH:17][C:16]2=[C:10]1[C:11]([CH3:12])([CH3:13])[CH2:14][O:15]2,2.41
COc1cc(CC(O)=O)ccc1OC(C)C,1.75
C1COCCOC2=CC=CC=C2OCCO1,1.81
CCCC\C=C\C1=CC(O)=C(O)C=C1,3.82
CCCCc1ccc(CC(O)=O)cc1,3.25
CC(C)(C)c1ccc(CC(O)=O)cc1,2.98
CC(C)CCOC(=O)c1ccccc1,4.15
CC(C)CC(=O)OCc1ccccc1,3.26
Oc(ccc(c1)C(CCCC2)C2)c1,4.22
CN(C)C(=O)Nc1ccc(cc1)Oc1[n][n](CC)[n][n]1,1.1
CN(/N=C\C1=CC=C(C=C1)[N+](=O)[O-])P(=O)(N2CC2)N3CC3,0.51
CN(\N=C\C1=CC=C(C=C1)N(=O)=O)P(=O)(N1CC1)N1CC1,0.51
c1cc(N(=O)(=O))ccc1C=NN(C)P(=O)(N2CC2)N3CC3,0.51
Cc1[nH]cnc1CSCCNC1=CC(=O)C=CN1,0.8
CC1=C(CSCCNC2=CC(=O)C=CN2)NC=N1,0.8
N1=CNC(C)=C1CSCCNC2=CC=CC(=O)N2,0.79
CC1=C(CSCCNC2=CC=CC(=O)N2)NC=N1,0.79
CNC1=C(NCCSCC2=C(C)N=CN2)C(=O)C1=O,-0.08
N1=CNC(C)=C1CSCCNC2=C(NC)C(=O)C2=O,-0.08
C1=CC2=NN(C3CCCC3)N=C2C=C1NS(=O)(=O)C,2.44
O=C1C(N2CC2)=C(NC)C(=O)C(N3CC3)=C1NC,0.13
CCCCC=Cc1cc(O)c(O)cc1,3.82
CC(=O)Oc1c(CC)cccc1CC,3.4
Oc2coc(CSC1CCCCC1)cc2=O,1.75
c1ccccc1C(C(C)C)C(=O)OC,3.33
[CH3:16][CH2:15][O:14][CH2:13][CH2:12][O:11][C:9](=[O:10])[CH2:8][S:7][C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]1,1.73
COC(=O)C1C(\C=C2\CCSC2=O)C1(C)C,2.33
CC1([C@H]([C@H]1C(=O)OC)/C=C/2\CCSC2=O)C,2.33
COC(=O)C1C(\C=C2/CCSC2=O)C1(C)C,2.33
C1CSC(=O)C1=CC2C(C)(C)C2C(=O)OC,2.33
CC(C)CC1=C(OCC(O)=O)C=CC=C1,3.32
CC(C)CC1=CC=C(OCC(O)=O)C=C1,3.12
[CH3:15][CH2:14][C@@H:12]([CH3:13])[C:11]1=[C:6]([O:5][CH2:4][C:2]([OH:1])=[O:3])[CH:7]=[CH:8][CH:9]=[CH:10]1,3.32
CCC(C)c1ccccc1OCC(O)=O,3.32
[CH3:13][CH2:12][C@H:10]([CH3:11])[C:9]1=[CH:14][CH:15]=[C:6]([O:5][CH2:4][C:2]([OH:1])=[O:3])[CH:7]=[CH:8]1,3.12
CCC(C)c1ccc(cc1)OCC(O)=O,3.12
CCCCCOC(=O)C1=C(O)C=CC=C1,4.8
CCCCc1cc(ccc1)OCC(O)=O,3.18
CC(C)(C)c1ccccc1OCC(O)=O,3.33
OC(=O)COc1cc(C(C)(C)C)ccc1,2.96
[CH3:15][CH2:14][CH2:13][CH2:12][O:11][C:9](=[O:10])[CH2:8][S:7][C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]1,3.26
[CH3:14][CH:13]([CH3:15])[CH2:12][O:11][C:9](=[O:10])[CH2:8][S:7][C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]1,3.02
OC(=O)CCCCCc1ccccc1,3.27
CC(C)Cc1ccc(CC(O)=O)cc1,3.35
CC(I)C(=O)N(C)C1=CC=C(C=C1)S(=O)(=O)N(C)C,1.39
Nc1ccc(cc1)C1CCCCC1,3.65
c1ccc2nnn(CCCCCC)c2c1,3.7
c1cc(OC)ccc1C=N(=O)C(C)(C)C,1.21
CN(C)CCOC(=O)c1ccc(C)cc1,2.53
O1CCN(C)C(C)C1(O)c2ccccc2,1.92
c1ccccc1CC(C)OC(=O)N(C)C,2.6
c1ccccc1C(C2NCCCC2)O,1.58
OC(CN1CCCC1)c1ccccc1,1.38
CC(=O)Nc1ccc(cc1)C(C)(C)C,3.05
COc1cccc2C(C)C(N)CCc12,2.26
Cc1ccccc1C(=O)N(CC)CC,2.02
Cc1cc(ccc1)C(=O)N(CC)CC,2.18
c1cc(C)ccc1C(=O)N(CC)CC,2.38
CC(=O)Nc1c(CC)cccc1CC,1.85
CC(=O)Nc1ccc(CCCC)cc1,3.3
CCN(CC)C(=O)Cc1ccccc1,2.4
O=C(Nc(cccc1)c1)CCCCC,3.28
CC1=C(\C=[N+](/[O-])C(C)(C)C)C=CC=C1,1.5
Cc1ccccc1C=N(=O)C(C)(C)C,1.5
CC1=CC(\C=[N+](/[O-])C(C)(C)C)=CC=C1,1.6
Cc1cccc(C=N(=O)C(C)(C)C)c1,1.6
c1cc(C)ccc1C=N(=O)C(C)(C)C,1.74
O1C(C)CN(C)CC1(O)c2ccccc2,1.79
COc1cccc(C=N(=O)C(C)(C)C)c1,1.4
CNC(=NC#N)NCCSCc1ncccc1OC,0.97
COC1=CC(\C=[N+](/[O-])C(C)(C)C)=CC=C1,1.4
CNC(=O)Oc1cc(C)c(C(C)C)cc1,3.11
Cc1cc(cc(c1)OC(=O)NC)C(C)C,3.1
CNC(=O)OC1=CC=C(C=C1C)C(C)C,3.11
[CH3:11][CH2:10][C@@H:9]([CH3:12])[C:5]1=[CH:6][CH:7]=[CH:8][CH:13]=[C:4]1[O:3][C:2](=[O:1])[NH:14][CH3:15],2.78
CCC(C)c1ccccc1OC(=O)NC,2.78
[CH3:13][CH2:12][C@H:10]([CH3:11])[C:9]1=[CH:14][CH:15]=[C:6]([O:5][C:3](=[O:4])[NH:2][CH3:1])[CH:7]=[CH:8]1,3.2
CNC(=O)Oc1ccc(C(C)CC)cc1,3.2
CC(=O)Nc1cc(CCC)c(OC)cc1,2.72
CCCc1ccc(OC(=O)N(C)C)cc1,3.15
c1cc(CCCC)ccc1NC(=O)OC,3.69
c1ccccc1N(CC)CCOC(=O)C,2.04
CCN(CC)C(=O)OCc1ccccc1,2.93
CCCCCOC(=O)Nc1ccccc1,3.8
CCCCCOC(=O)c1ccc(N)cc1,3.48
CCCCCCOC(=O)c1ccc[n]c1,3.51
CN(C)C(=O)OCCCc1ccccc1,2.93
CNC(=O)Oc1ccccc1C(C)(C)C,2.65
O=C(Oc(cccc1C(C)(C)C)c1)NC,2.93
CNC(=O)Oc1ccc(cc1)C(C)(C)C,3.06
CN\C(NCCSCC1=NC=CC=C1OC)=N/C#N,0.97
OCCNc1ncnc2n(cnc12)C3OC(CO)C(O)C3O,-1.13
CCCCCC[n]1[n]c2ccccc2[n]1,4.24
c1cc(C)ccc1S(=O)(=O)NC(=O)NN2CCCC2,0.65
c1cc(N=NN(C)CCO)ccc1C(=O)OCC,2.66
c1c(N(C)C)cccc1OCC2CN=C(N)O2,1.4
c1cc(N=NN(C)C)ccc1CCCC(=O)O,2.62
CN(C)\N=N\C1=CC=C(CCCC(O)=O)C=C1,2.62
[Cl-].CC#CC(C)(C)OC[N+]1=C(\C=N\O)N(C)C=C1,-1.36
[Cl-].CN1C=C[N+](COCC(C)(C)C#C)=C1\C=N\O,-1.25
[Cl-].CC(OC[N+]1=C(\C=N\O)N(C)C=C1)C(C)C#C,-1.55
[Cl-].CCCC(OC[N+]1=C(\C=N\O)N(C)C=C1)C#C,-1.1
[Cl-].CN1C=C[N+](COC2CCC=CC2)=C1\C=N\O,-1.42
OCCCCCC[n]1[n]c2ccccc2[n]1,2.26
c1ccc2nnn(CCCCCCO)c2c1,1.71
N1CCNCC1C(=O)Nc2ccccc2C,0.26
CC1=CC(C)=C(N=C2NCCN2)C(C)=C1,2.32
Cc1cc(C)c(NC2NCCN=2)c(C)c1,2.32
CCCCC(C)[n]1[n]c2ccccc2[n]1,3.78
c1ccc2nnn(C(C)CCCC)c2c1,3.44
CCOC(=O)C1=CC=C(C=C1)\N=N\N(C)CCO,2.66
CN(C)S(=O)(=O)C1=CC=C(C=C1)N(C)C(=O)CC[N+]([O-])=O,0.3
CCCC(=O)OCCOCn1cnc2C(=O)NC(N)=Nc12,-0.08
CC(C(=O)N(C)C1=CC=C(C=C1)S(=O)(=O)N(C)C)[N+]([O-])=O,0.3
CCNc1ncnc2n(cnc12)C3OC(CO)C(O)C3O,0.01
CN1CCN(CC(=O)NN=CC2=CC=C(O2)N(=O)=O)CC1,-0.1
CN1CCN(CC(=O)N/N=C/c2ccc(o2)[N+]([O-])=O)CC1,-0.1
CC(C)CC(N)C(=O)OCn1ncc2C(=O)NC=Nc12,0.19
CC(C)CC(N)C(=O)OCN1N=CC2=C1NC=NC2=O,0.19
n1cc2C(=O)NC=Nc2n1COC(=O)CN(CC)CC,0.2
n1cnc2n(CCCCC)cnc2c1NC(=O)C,0.98
COc1ccc(cc1)N1C(N)=NC(N)=NC1(C)C,0.4
n1nc(N(C)C)ccc1NN2C(C)=CC=C2C,2.18
c1cc(C)ccc1N2C(N)=NC(N)=NC2(C)C,0.85
Cl.[Cl-].CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N,-3.93
CN(/N=C\C1=CC=CC=C1)[P+](N2CC2)(N3CC3)[O-],0.51
CN(\N=C\C1=CC=CC=C1)P(=O)(N1CC1)N1CC1,0.51
c1ccccc1C=NN(C)P(=O)(N2CC2)N3CC3,0.51
c1cc(OC)ccc1C=NNP(=O)(N2CC2)N3CC3,0.42
COC1=CC=C(C=C1)/C=N\N[P+](N2CC2)(N3CC3)[O-],0.42
COC1=CC=C(\C=N\NP(=O)(N2CC2)N2CC2)C=C1,0.42
CN(C)C(=S)NN=C(C)c1cc(C)ccc1O,2.26
CN(C)C(=S)N\N=C(/C)C1=CC(C)=CC=C1O,2.26
CN(C)CCOc1c(C)cccc1C,2.74
CN(C)(=O)CCCCc1ccccc1,0.46
CCCCCCOc1ccc(N)cc1,3.64
ClC1=CC(=C(Cl)C(Cl)=C1Cl)C1=C(Cl)C=CC(Cl)=C1Cl,7.11
Clc1cc(Cl)c(Cl)cc1Oc1cc(Cl)c(Cl)c(Cl)c1Cl,7.46
ClC1=CC(Cl)=C(OC2=CC(Cl)=C(Cl)C(Cl)=C2Cl)C(Cl)=C1,7.5
Clc1c(Cl)c(ccc1Cl)Oc1c(Cl)c(Cl)cc(Cl)c1Cl,7.14
Clc1cc(Cl)ccc1Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,7.31
Clc1c(Cl)c(Cl)ccc1Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2,7.28
Clc1c(Cl)ccc(Cl)c1Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2,6.98
ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C=C1Cl,7.21
ClC1=CC(Cl)=C(Cl)C(Cl)=C1C1=C(Cl)C(Cl)=C(Cl)C=C1,6.68
ClC1=CC=C(C=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl,7.08
ClC1=CC(=C(Cl)C(Cl)=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1,7.03
CCN(CC(O)c1ccccc1)CC,2.02
ClC1=CC(Cl)=C(C(Cl)=C1)C1=C(Cl)C(Cl)=C(Cl)C=C1Cl,6.65
ClC1=CC(=C(Cl)C(Cl)=C1)C1=C(Cl)C(Cl)=C(Cl)C=C1Cl,6.92
ClC1=CC=C(C(Cl)=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl,7.13
ClC1=CC=C(Cl)C(=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C=C1Cl,6.65
ClC1=CC=C(Cl)C(=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl,6.41
Clc1c(Cl)c2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl,6.64
Clc1cc(Cl)c2Oc3cc(Cl)c(Cl)c(Cl)c3Oc2c1,6.53
[Cl:16][C:13]1=[CH:12][CH:11]=[C:10]2[O:17][C:6]3=[C:5]([Cl:18])[CH:4]=[C:3]([Cl:19])[C:2]([Cl:1])=[C:7]3[O:8][C:9]2=[C:14]1[Cl:15],6.2
Clc1c2Oc3ccc(Cl)c(Cl)c3Oc2cc(Cl)c1Cl,6.74
Clc1cc(Cl)c(Cl)cc1Oc1c(Cl)c(Cl)cc(Cl)c1Cl,7.13
Clc1c(cc(Cl)c(Cl)c1Cl)Oc1cc(Cl)c(Cl)c(Cl)c1,7.55
Clc1cc(ccc1Cl)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,7.31
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C=C,6.44
[Cl:17][C:4]1=[CH:5][C:6]2=[C:7]([C:8]3=[C:9]([O:10]2)[CH:11]=[CH:12][C:13]([Cl:16])=[C:14]3[Cl:15])[C:2]([Cl:1])=[CH:3]1,6.25
[Cl:15][C:13]1=[CH:14][C:8]2=[C:9]([O:10][C:6]3=[C:7]2[C:2]([Cl:1])=[C:3]([Cl:17])[CH:4]=[CH:5]3)[C:11]([Cl:16])=[CH:12]1,6.25
[Cl:16][C:5]1=[CH:4][C:3]([Cl:17])=[C:2]([Cl:1])[C:7]2=[C:6]1[O:10][C:9]1=[C:8]2[C:14]([Cl:15])=[CH:13][CH:12]=[CH:11]1,6.31
[Cl:15][C:14]1=[CH:13][CH:12]=[CH:11][C:9]2=[C:8]1[C:7]1=[C:6]([O:10]2)[CH:5]=[C:4]([Cl:16])[C:3]([Cl:17])=[C:2]1[Cl:1],6.11
[Cl:16][C:12]1=[CH:11][C:10]2=[C:9]([O:8][C:7]3=[C:6]2[CH:5]=[C:4]([Cl:17])[CH:3]=[C:2]3[Cl:1])[C:14]([Cl:15])=[CH:13]1,6.37
Clc1cc2c(oc3cc(Cl)c(Cl)cc32)c(Cl)c1,6.73
Clc1cc(Cl)c2c(c1)oc1c2cc(Cl)cc1Cl,6.37
Clc1ccc(Cl)c2c1oc1c2c(Cl)ccc1Cl,5.6
[Cl:15][C:13]1=[CH:14][C:8]2=[C:9]([O:10][C:6]3=[C:7]2[C:2]([Cl:1])=[C:3]([Cl:17])[CH:4]=[C:5]3[Cl:16])[CH:11]=[CH:12]1,6.23
[Cl:15][C:12]1=[CH:11][C:9]2=[C:8]([CH:14]=[CH:13]1)[C:7]1=[C:6]([O:10]2)[C:5]([Cl:16])=[CH:4][C:3]([Cl:17])=[C:2]1[Cl:1],6.23
Clc1cc2oc3c(c2cc1)c(Cl)cc(Cl)c3Cl,6.23
ClC1=CC=C2C(OC3=C2C(Cl)=C(Cl)C(Cl)=C3)=C1,6.04
Clc1cc2c(cc1Cl)-c1cc(Cl)c(Cl)cc-21,6.14
Nc1c(c(C#N)[n][n]1-c1c(Cl)cc(cc1Cl)C(F)(F)F)S(=O)C(F)(F)F,4.0
BrC1=CC=C(OC2=C(Br)C(Br)=C(Br)C(Br)=C2)C=C1Br,7.93
BrC1=CC(OC2=C(Br)C(Br)=C(Br)C=C2)=CC(Br)=C1Br,7.91
BrC1=CC=C(OC2=CC=C(Br)C(Br)=C2Br)C(Br)=C1Br,7.39
BrC1=CC(Br)=C(C=C1Br)C1=C(Br)C=C(Br)C(Br)=C1,6.39
Brc1cc2c(cc1Br)oc1cc(Br)c(Br)cc21,6.1
[Cl:16][C:13]1=[CH:12][CH:11]=[C:10]2[O:17][C:6]3=[CH:5][C:4]([Cl:18])=[C:3]([Cl:19])[C:2]([Cl:1])=[C:7]3[O:8][C:9]2=[C:14]1[Cl:15],6.74
Clc1cc2Oc3c(Oc2c(Cl)c1Cl)c(Cl)ccc3Cl,6.24
c1(Cl)c(Cl)c2c3ccc(Cl)c(Cl)c3oc2cc1Cl,6.26
Clc1c(Cl)cc(Cl)c(Cl)c1Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2,7.63
ClC1=CC(Cl)=C(C(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1,7.43
ClC1=CC(Cl)=C(C=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl,7.21
ClC1=CC(=C(Cl)C(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl,7.21
ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl,7.62
ClC1=CC(Cl)=C(C(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C=C1Cl,7.21
ClC1=CC(Cl)=C(Cl)C(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl,7.43
ClC1=CC(Cl)=C(C(Cl)=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl,7.48
ClC1=CC=C(Cl)C(=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl,7.35
Clc1cc2Oc3c(Oc2cc1Cl)c(Cl)c(Cl)c(Cl)c3Cl,7.8
ClC1=CC(Cl)=C2OC3=C(OC2=C1Cl)C(Cl)=CC(Cl)=C3Cl,7.85
[Cl:15][C:12]1=[CH:13][CH:14]=[C:9]2[O:8][C:7]3=[C:2]([Cl:1])[C:3]([Cl:20])=[C:4]([Cl:19])[C:5]([Cl:18])=[C:6]3[O:17][C:10]2=[C:11]1[Cl:16],7.8
C1=C(C(=C(C(=C1Br)Br)Br)Br)OC2=CC(=C(C(=C2Br)Br)Br)Br,8.71
Brc1c(c(c(c(c1Br)Br)Br)Br)Oc2cc(c(cc2Br)Br)Br,8.71
BrC1=CC(Br)=C(OC2=C(Br)C=C(Br)C(Br)=C2Br)C(Br)=C1Br,8.62
BrC1=C(Br)C(Br)=C(C=C1)C1=C(Br)C(Br)=C(Br)C(Br)=C1Br,5.5
Brc1c(cc(c(c1c2c(c(cc(c2Br)Br)Br)Br)Br)Br)Br,5.5
C1CCCN1P(=O)(N(CC)CC)N(CC)CC,2.39
CCCCOP(=O)(OCCCC)OCCCC,4.0
CCCCCCCC[N+](C)(C)CCS([O-])(=O)=O,0.29
Clc1c(Cl)c(Cl)ccc1Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,7.84
Clc1cc(Cl)c(Cl)cc1Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,7.81
[Cl:17][C:5]1=[CH:4][C:3]([Cl:18])=[C:2]([Cl:1])[C:7]2=[C:6]1[C:10]1=[C:9]([O:8]2)[C:14]([Cl:15])=[C:13]([Cl:16])[CH:12]=[CH:11]1,6.51
Clc1c(Cl)c(Cl)c(Cl)cc1Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2,7.78
Clc1cc2oc3c(c2cc1Cl)c(Cl)c(Cl)cc3Cl,6.26
[Cl:17][C:5]1=[CH:4][C:3]([Cl:18])=[C:2]([Cl:1])[C:7]2=[C:6]1[C:10]1=[C:9]([O:8]2)[CH:14]=[C:13]([Cl:15])[C:12]([Cl:16])=[CH:11]1,6.26
Clc1c(Cl)c2c(cc1Cl)oc1cc(Cl)c(Cl)cc12,6.79
[Cl:17][C:4]1=[CH:5][C:6]2=[C:7]([O:8][C:9]3=[C:10]2[C:11]([Cl:16])=[C:12]([Cl:15])[CH:13]=[CH:14]3)[C:2]([Cl:1])=[C:3]1[Cl:18],6.26
[Cl:15][C:13]1=[CH:14][C:9]2=[C:10]([C:6]3=[C:7]([O:8]2)[C:2]([Cl:1])=[C:3]([Cl:18])[C:4]([Cl:17])=[CH:5]3)[C:11]([Cl:16])=[CH:12]1,6.59
[Cl:15][C:13]1=[CH:14][C:8]2=[C:9]([O:10][C:6]3=[C:7]2[C:2]([Cl:1])=[C:3]([Cl:18])[C:4]([Cl:17])=[CH:5]3)[C:11]([Cl:16])=[CH:12]1,6.59
Clc1cc(Cl)c2oc3c(c2c1)c(Cl)cc(Cl)c3Cl,6.24
Clc1cc(Cl)c2oc3c(cc(Cl)c(Cl)c3Cl)c2c1,6.59
[Cl:18][C:4]1=[CH:5][C:6]2=[C:7]([C:8]3=[C:9]([O:10]2)[C:11]([Cl:17])=[CH:12][C:13]([Cl:16])=[C:14]3[Cl:15])[C:2]([Cl:1])=[CH:3]1,6.24
[Cl:15][C:13]1=[CH:14][C:9]2=[C:10]([C:6]3=[C:7]([O:8]2)[C:2]([Cl:1])=[C:3]([Cl:18])[CH:4]=[C:5]3[Cl:17])[C:11]([Cl:16])=[CH:12]1,6.24
[Cl:16][C:12]1=[CH:11][C:9]2=[C:8]([C:7]3=[C:6]([O:10]2)[CH:5]=[C:4]([Cl:17])[C:3]([Cl:18])=[C:2]3[Cl:1])[C:14]([Cl:15])=[CH:13]1,6.59
Clc1cc(Cl)c2c3c(ccc(Cl)c3Cl)oc2c1Cl,6.51
[Cl:17][C:5]1=[CH:4][C:3]([Cl:18])=[C:2]([Cl:1])[C:7]2=[C:6]1[O:10][C:9]1=[C:8]2[C:14]([Cl:15])=[C:13]([Cl:16])[CH:12]=[CH:11]1,6.51
[Cl:17][C:4]1=[CH:5][C:6]2=[C:7]([C:8]3=[C:9]([O:10]2)[CH:11]=[CH:12][C:13]([Cl:16])=[C:14]3[Cl:15])[C:2]([Cl:1])=[C:3]1[Cl:18],6.26
Clc1cc2c3c(oc2cc1)c(Cl)c(Cl)c(Cl)c3Cl,6.79
c1(Cl)c(Cl)c2c3c(Cl)ccc(Cl)c3oc2c(Cl)c1,6.59
BrC1=CC(Br)=C(OC2=CC(Br)=C(Br)C=C2Br)C(Br)=C1Br,8.27
BrC1=C(Br)C(Br)=C(OC2=CC(Br)=C(Br)C(Br)=C2Br)C=C1,8.36
CCN(CC)P(=O)(N(CC)CC)N(CC)CC,2.53
Clc1cc2c(oc3c2ccc(Cl)c3Cl)c(Cl)c1,6.25
[Cl:15][C:13]1=[CH:14][C:9]2=[C:10]([C:6]3=[C:7]([O:8]2)[C:2]([Cl:1])=[C:3]([Cl:17])[CH:4]=[CH:5]3)[C:11]([Cl:16])=[CH:12]1,6.25
Clc1ccc2oc3cc(Cl)c(Cl)cc3c2c1Cl,6.23
ClC1=CC(Cl)=C(C(Cl)=C1)C1=C(Cl)C=CC=C1Cl,5.81
ClC1=CC=C(C(Cl)=C1)C1=C(Cl)C=C(Cl)C=C1Cl,6.23
ClC1=CC=C(C(Cl)=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1,6.32
ClC1=CC=C(C(Cl)=C1)C1=CC(Cl)=CC(Cl)=C1.ClC1=CC=C(Cl)C(=C1)C1=C(Cl)C(Cl)=CC=C1Cl,6.2
Clc1cc(Cl)c2[nH]c3c(cc(Cl)cc3Cl)c2c1,5.75
ClC1=CC=C2OC3=C(OC2=C1)C=C(Cl)C=C3Cl,6.31
ClC1=CC=C2OC3=C(OC2=C1)C=C(Cl)C(Cl)=C3,6.46
ClC1=CC2=C(OC3=C(Cl)C=CC=C23)C(Cl)=C1,5.69
ClC1=CC=C2OC3=C(C=C(Cl)C=C3Cl)C2=C1,5.69
ClC1=CC=C2OC3=C(C=C(Cl)C(Cl)=C3)C2=C1,5.75
n1cc(C(F)(F)F)cc(Cl)c1Nc2c(N(=O)(=O))cc(N(=O)(=O))cc2Cl,3.74
n1cc(Cl)cc(Cl)c1Nc2c(N(=O)(=O))cc(N(=O)(=O))cc2C(F)(F)F,3.47
BrC1=CC(OC2=CC(Br)=C(Br)C=C2)=CC(Br)=C1Br,6.97
BrC1=C(Br)C(Br)=C(OC2=CC=CC=C2)C(Br)=C1Br,6.71
BrC1=CC(Br)=C(OC2=CC=C(Br)C(Br)=C2)C(Br)=C1,6.71
BrC1=CC=CC(OC2=C(Br)C(Br)=C(Br)C=C2)=C1Br,6.97
BrC1=CC=C(OC2=C(Br)C(Br)=C(Br)C=C2Br)C=C1,6.97
Brc1cc(-c2cc(Br)c(Br)cc2Br)c(Br)cc1,7.1
FC(F)(F)C1=NC(=NO1)C1=CC=C(C=C1)C1=NOC(=N1)C(F)(F)F,6.06
Clc1c(Cl)cc(cc1Cl)Oc1cc(Cl)c(Cl)cc1Cl,7.11
ClC1=CC(=C(Cl)C(Cl)=C1)C1=C(Cl)C(Cl)=CC=C1,6.26
ClC1=CC(=CC(Cl)=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1,6.79
c1c(Cl)c(Cl)ccc1Oc2c(Cl)c(Cl)cc(Cl)c2Cl,6.78
ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=CC(Cl)=C1,6.42
Clc1ccc(Cl)cc1Oc2c(Cl)c(Cl)c(Cl)cc2,6.51
Clc2ccc(Oc1cc(Cl)c(Cl)cc1Cl)c(Cl)c2,6.38
Clc1cc(Cl)c(Oc2ccc(Cl)cc2Cl)c(Cl)c1,6.11
Clc1cc(Cl)ccc1Oc2cc(Cl)c(Cl)c(Cl)c2,6.63
Clc1cc(Cl)ccc1Oc2c(Cl)c(Cl)cc(Cl)c2,6.54
Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1c2ccccc2,6.75
ClC1=CC=CC=C1C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1,6.2
C1=CC(=C(C(=C1)Cl)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl,6.5
ClC1=CC(=C(Cl)C(Cl)=C1)C1=CC(Cl)=C(Cl)C=C1,6.71
Clc1c(-c2cccc(Cl)c2Cl)c(Cl)ccc1Cl,6.04
ClC1=CC=CC=C1C1=C(Cl)C(Cl)=C(Cl)C=C1Cl,6.5
ClC1=CC=CC=C1C1=C(Cl)C(Cl)=CC(Cl)=C1Cl,6.06
ClC1=CC(=CC(Cl)=C1)C1=C(Cl)C(Cl)=CC=C1Cl,6.45
ClC1=CC=C(C=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1,6.47
ClC1=CC=C(C=C1)C1=C(Cl)C(Cl)=C(Cl)C=C1Cl,6.44
ClC1=CC=C(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl,6.39
ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1,6.92
ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C=C1Cl,6.5063
ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl,6.41
Clc1c(cc(Cl)c(Cl)c1Cl)Oc1cc(Cl)c(Cl)cc1,7.07
c1c(Cl)c(Cl)c(Cl)cc1Oc2c(Cl)c(Cl)c(Cl)cc2,6.99
[Cl:15][C:11]1=[CH:12][CH:13]=[CH:14][C:9]2=[C:10]1[C:6]1=[C:7]([O:8]2)[C:2]([Cl:1])=[C:3]([Cl:17])[C:4]([Cl:16])=[CH:5]1,6.11
[Cl:9][C:6]1=[CH:5][C:4]([Cl:10])=[C:3]([C:2]([Cl:1])=[C:7]1[Cl:8])[C:11]1=[C:16]([Cl:17])[CH:15]=[CH:14][CH:13]=[C:12]1[Cl:18],6.71
Clc1cc(Cl)c(-c2cc(Cl)cc(Cl)c2Cl)c(Cl)c1,6.87
Clc1cc(Cl)c(Cl)c(c1)-c1cc(Cl)cc(Cl)c1Cl,7.07
[Cl:18][C:13]1=[CH:12][C:11](=[C:16]([Cl:17])[CH:15]=[CH:14]1)[C:3]1=[C:4]([Cl:10])[CH:5]=[C:6]([Cl:9])[C:7]([Cl:8])=[C:2]1[Cl:1],6.79
ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=C(Cl)C=C1Cl,6.95
[Cl:18][C:14]1=[CH:15][C:16]([Cl:17])=[C:11]([CH:12]=[CH:13]1)[C:3]1=[C:4]([Cl:10])[C:5]([Cl:9])=[CH:6][C:7]([Cl:8])=[C:2]1[Cl:1],6.93
[Cl:16][C:12]1=[CH:13][C:14]([Cl:15])=[C:9]2[O:8][C:7]3=[C:2]([Cl:1])[C:3]([Cl:18])=[CH:4][CH:5]=[C:6]3[O:17][C:10]2=[CH:11]1,7.1
[Cl:17][C:4]1=[C:3]([Cl:18])[C:2]([Cl:1])=[C:7]2[O:8][C:9]3=[CH:14][CH:13]=[CH:12][C:11]([Cl:15])=[C:10]3[O:16][C:6]2=[CH:5]1,6.39
Clc1cccc2Oc3cc(Cl)c(Cl)c(Cl)c3Oc12,6.39
[Cl:3][C:2]1=[CH:4][C:5]2=[C:16]([O:15][C:14]3=[C:7]([O:6]2)[CH:8]=[C:9]([Cl:10])[C:11]([Cl:12])=[CH:13]3)[C:17]([Cl:18])=[CH:1]1,7.1
ClC1=C(Cl)C2=C(OC3=CC(Cl)=C(Cl)C=C3O2)C=C1,6.38
[Cl:15][C:13]1=[CH:12][CH:11]=[C:10]2[O:16][C:6]3=[CH:5][C:4]([Cl:17])=[C:3]([Cl:18])[C:2]([Cl:1])=[C:7]3[O:8][C:9]2=[CH:14]1,6.9
[Cl:11][C:10]1=[CH:9][C:8]2=[C:14]([O:15][C:16]3=[C:6]([O:7]2)[CH:5]=[C:3]([Cl:4])[C:2]([Cl:1])=[C:17]3[Cl:18])[CH:13]=[CH:12]1,6.9
Clc1ccc(Cl)c2Oc3cc(Cl)c(Cl)cc3Oc12,6.39
c1(Cl)c(Cl)c2c3ccccc3oc2c(Cl)c1Cl,6.17
c1(Cl)cc2c3cccc(Cl)c3oc2c(Cl)c1Cl,6.11
Clc1cc2c(cc1Cl)oc1cc(Cl)c(Cl)cc21,6.53
[Cl:15][C:11]1=[CH:12][CH:13]=[CH:14][C:8]2=[C:9]1[O:10][C:6]1=[C:7]2[C:2]([Cl:1])=[C:3]([Cl:17])[C:4]([Cl:16])=[CH:5]1,6.11
Clc1c2oc3c(cccc3Cl)c2c(Cl)cc1Cl,6.31
[Cl:15][C:11]1=[CH:12][CH:13]=[CH:14][C:8]2=[C:9]1[O:10][C:6]1=[C:7]2[C:2]([Cl:1])=[C:3]([Cl:17])[CH:4]=[C:5]1[Cl:16],6.31
ClC1=CC(Cl)=C(Cl)C(=C1Cl)C1=C(Cl)C=CC=C1Cl,6.51
Clc1cc(-c2ccc(Cl)c(Cl)c2Cl)c(Cl)c(Cl)c1,7.39
Clc1c(Cl)ccc(Cl)c1Oc2cc(Cl)c(Cl)c(Cl)c2,6.65
Clc1cc(Cl)c(-c2c(Cl)c(Cl)ccc2Cl)c(Cl)c1,6.75
ClC1=CC(Cl)=C(Cl)C(OC2=C(Cl)C(Cl)=C(Cl)C=C2)=C1,7.01
Clc1ccc(Cl)c(Oc2ccc(Cl)c(Cl)c2Cl)c1Cl,6.47
Clc1cc(Cl)c(Oc2cc(Cl)c(Cl)cc2Cl)c(Cl)c1,6.49
Clc1cc(Cl)c(Cl)cc1Oc1cc(Cl)c(Cl)cc1Cl,6.72
Clc1c(Cl)cc(Cl)cc1Oc2cc(Cl)c(Cl)c(Cl)c2,7.01
Clc1c(Cl)c(Cl)ccc1Oc2c(Cl)c(Cl)c(Cl)cc2,6.82
c1cc(Cl)ccc1Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,6.95
Clc1cc(Cl)c(cc1)Oc1c(Cl)c(Cl)c(Cl)cc1Cl,6.84
ClC1=CC(Cl)=C(OC2=C(Cl)C(Cl)=CC(Cl)=C2Cl)C=C1,6.76
Clc1cc(Cl)c(Cl)cc1Oc2c(Cl)c(Cl)c(Cl)cc2,7.01
Clc1cc(Cl)c(Cl)cc1Oc2c(Cl)c(Cl)ccc2Cl,6.47
Clc1c(cccc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1Cl,7.32
[Cl:18][C:17]1=[C:12]([CH:13]=[CH:14][CH:15]=[CH:16]1)[C:3]1=[C:4]([Cl:11])[C:5]([Cl:10])=[C:6]([Cl:9])[C:7]([Cl:8])=[C:2]1[Cl:1],6.97
Clc1ccc(cc1)-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,7.31
Clc2c(c(c(c(c2Cl)Cl)Cl)Cl)c1cccc(c1)Cl,7.3
[Cl:16][C:10]1=[CH:11][CH:12]=[CH:13][C:14]([Cl:15])=[C:9]1[C:6]1=[CH:5][C:4]([Cl:17])=[C:3]([Cl:18])[C:2]([Cl:1])=[C:7]1[Cl:8],6.92
Clc1cc(Cl)c(-c2cc(Cl)cc(Cl)c2)c(Cl)c1Cl,7.1
Clc1cc(cc(Cl)c1)-c1c(Cl)c(Cl)cc(Cl)c1Cl,7.37
[Cl:18][C:3]1=[CH:4][C:5](=[CH:6][C:7]([Cl:8])=[C:2]1[Cl:1])[C:9]1=[C:14]([Cl:15])[CH:13]=[CH:12][C:11]([Cl:16])=[C:10]1[Cl:17],7.2
CCCCCCC[N+](C)(C)CCCS([O-])(=O)=O,-1.97
CCCCCC[N+](C)(C)CCCCS([O-])(=O)=O,-1.08
CCCCCCCCCCNCCO,3.62
CCO[Si](OCC)(OCC)c1ccccc1,2.99
CC1CCC(CC=1)C(C)(C)OC(C)=O,3.96
CC1(C)[C@H]2C[C@@H](OC(C)=O)[C@]1(C)CC2,4.3
CC(=O)O[C@H]1C[C@@H]2CC[C@]1(C2(C)C)C,4.3
CC(=O)OC1CC2CCC1(C)C2(C)C,4.3
CC(C)=CCCC(C)(C=C)OC(C)=O,3.93
O=P(NC)(OC)Oc1cc(C(C)(C)C)ccc1,2.65
O=P(NC)(OC)Oc1ccc(C(C)(C)C)cc1,2.71
[H][C@]1(OC(=C[C@H](N=C(N)N)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO,-3.0
[Cl-].CCN1C=C[N+](COC(C)C(C)(C)N(=O)=O)=C1\C=N\O,-1.54
[Cl-].CCC(OC[N+]1=C(\C=N\O)N(C)C=C1)C(C)(C)N(=O)=O,-1.46
CC(C)CN(C(C)=O)C1=NC(=O)N(C(C)C)C(=O)N1,1.11
CC(C)N(C(C)=O)c1nc(=O)n(C(C)C)c(=O)n1C,0.18
CCC(C)N(C(C)=O)C1=NC(=O)N(C(C)C)C(=O)N1,0.94
[Cl-].CC(CC[N+]1=C(\C=N\O)N(C)C=C1)C(C)(C)N(=O)=O,-1.61
CNC(=S)NC1(C3)CC(C2)CC(CC23)C1,2.67
c1cc(S(=O)(=O)N)ccc1S(=O)(=O)CCNCC(C)C,0.23
CC(C)NC[C@@H](O)C1=CC=C(NS(C)(=O)=O)C=C1,-0.47
CC(C)NCC(O)c1ccc(cc1)NS(C)(=O)=O,0.24
CSC(=C(C(=O)OC(C)C)C(=O)OC(C)C)SC,3.38
O=C1N(C)C(=O)NC(=O)C1(CC)C(C)CCC,2.45
CN2CC(O)N(C(=O)NC1CCCCCC1)C2=O,2.29
CC(OCC1=CN(C)C(CN=O)=N1)C(C)(C)C,2.53
CC(OCC1=CN(C)C(\C=N\O)=N1)C(C)(C)C,2.53
CC(OCc1cn(C)c(C=NO)n1)C(C)(C)C,2.53
CCC(C)C(C)OCN1C=C[N+](=C1/C=N/O)C.[Cl-],-0.76
CCCC(CC)OCN1C=C[N+](=C1/C=N/O)C.[Cl-],-0.86
CCCCCCOC[N+]1=C([NH+](C=C1)C)/C=N/O.[Cl-],-0.11
[Cl-].CC(OC[N+]1=C(\C=N\O)N(C)C=C1)C(C)(C)C,-0.68
Cc1cc([n]c([n]1)C(C)C)OP(=O)(OCC)OCC,2.07
Cc1cc([n]c([n]1)C(C)C)OP(=S)(OCC)OCC,3.81
CC(N)C12CC3CC(CC(C3)C1)C2,3.6
NC13CC2CC(C3)CC(CC)(C2)C1,3.4
C[C@@]12C[C@H]3C[C@@](C)(C1)C[C@](N)(C3)C2,3.28
CC12CC3CC(C)(C1)CC(N)(C3)C2,3.28
n1c(SC(F)F)nc(NC(C)C)nc1NCCCCC,5.2
CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.Cl,0.24
CCC1(CCC(C)C)C(=O)NC(=O)N(C)C1=O,2.45
CC1CCCCC1NC(=O)N2C(O)CN(C)C2=O,2.2
[CH3:9][CH2:8][CH2:7][S:6][P@:2](=[S:1])([O:3][CH2:4][CH3:5])[O:10][C:11]1=[CH:18][CH:17]=[C:14]([S:15][CH3:16])[CH:13]=[CH:12]1,5.48
COC1OC(CO)C(OC)C(O)C1NC(=O)\C=C\C(O)=O,-2.16
CC(C)NCC(O)C1=CC=C(C=C1)S(C)(=O)=O,0.24
CCCCCCOc1ccc(cc1)S(N)(=O)=O,2.93
C[N+](C)(CCCS([O-])(=O)=O)CC1=CC=CC=C1,-2.27
CC(N)Cc1c(OC)c(OC)c(OC)cc1,1.51
CC(N)Cc1c(OC)cc(OC)c(OC)c1,1.74
COC1=CC(CC(C)N)=CC(OC)=C1OC,1.21
CC(N)Cc1c(OC)cc(OC)cc1OC,1.57
CCOc1c(cc(CCN)cc1OC)OC,1.11
n1cc(CO)c(COCCCC)c(O)c1C,1.34
CCC1=C(O)C(=O)C=CN1CCCOCC,0.72
CN(C)CCOc1c(OC)cccc1OC,1.05
CC(C)(C)NC[C@@H](O)C1=CC(O)=CC(O)=C1,-0.08
[CH3:1][C:2]([CH3:3])([CH3:4])[NH:5][CH2:6][C@H:7]([OH:8])[C:9]1=[CH:16][C:14]([OH:15])=[CH:13][C:11]([OH:12])=[CH:10]1,0.9
CC(N)Cc1c(OC)cc(SC)c(OC)c1,2.17
CC(C)NC(CO)C(O)c1ccccc1,1.19
COC1=CC(CC(C)N)=C(OC)C=C1C,2.24
CC1=C(O)C(=O)C=CN1CCCCCC,1.9
c1ccccc1OCC(O)CNC(C)C,1.72
CSc1ccc(cc1)OP(=S)(OCC)SCCC,5.48
S=P(OCC)(OCC)Oc1c(C)cc(SC)cc1,4.16
CC(C)C(C)CC1(CC)C(=O)NC(=O)NC1=O,2.02
O=P(OCC)(OCC)Oc1cc(C)c(SC)cc1,3.28
O=C1N(C)C(=O)NC(=O)C1(CC)CCCCC,2.45
CCCCC1(CCCC)C(=O)NC(=O)NC1=O,2.7
CCCCCCC1(CC)C(=O)NC(=O)NC1=O,2.46
CCC(C)C1=CN=C(CC(C)C)C(=O)N1O,1.81
c1ncccc1CN(C(C)C)C(C)C,2.27
CCCCCC[N+]1=CC=CC=C1C,-1.71
[I-].CCCCCC[n+]1ccccc1C,-1.71
[I-].C[N+](C)(C)CCCC1=CC=CC=C1,-2.02
[Br-].CCC1=CC=CC(C[N+](C)(C)C)=C1,-1.62
CN(C)C(N(C)C)=S(I)c1ccc(S(=O)(=O)NC)cc1,-1.4
O=C(NC1CCC(CC1)NC(=O)N(CCF)N=O)N(CCF)N=O,1.34
C1CC(COC(=O)C)CCC1NC(=O)N(N=O)CCCl,2.24
ClCCN(N=O)C(=O)NC1CCC(NC(=O)N(N=O)CCCl)CC1,2.74
C1=CN=CN1CC(O)CNC2CCCCC2Br,1.21
O=P(OCC)(OCC)Oc1c(C)cc(SC)cc1,3.21
CC1CCC(CC1)NC(=O)N2C(O)CN(C)C2=O,2.41
[Cl-].CCN1C=C[N+](COC(C)(C)CS(C)(=O)=O)=C1\C=N\O,-2.9
CCCCCCS[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O,0.86
[OH:1][CH:2]1[CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13]1,3.75
CCCCCCCCCCC(C)=O,4.55
n1c(N(C)CC)nc(N(C)CC)nc1N(CC)C,3.9
CCCNC(=O)N1CCN(CC1)C(=O)NCCC,1.04
O=P(N1CCCC1)(N1CCCC1)N1CCCC1,1.67
COCCCNC(=S)N1[C@H](C)CCC[C@H]1C,2.8
CCCC(C)(COC(N)=O)COC(=O)NC(C)C,2.1
CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(O)=O,-1.47
CCC(C)C(NC(=O)C(N)CC(C)C)C(O)=O,-1.64
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)N,-1.82
CCC(C)C(N)C(=O)NC(C(C)CC)C(O)=O,-1.82
CC(C)CC(CC(C)C)(NC(C)=O)C(N)=O,1.87
C1CCCCCCCCCCC1,4.1
CCCC(=O)NC1C(O)C(OC)C(CO)OC1OC,-1.06
O=C1CCCCCCCCCCCN1,2.92
CCN(CC)C(=O)CC1CCCCC1,3.12
CCCCN(CCCC)c1cc(N)[n+]([O-])c(N)[n]1,3.19
CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)C,-0.86
CCCCCCSC1OC(CO)C(O)C(O)C1O,0.86
C1COCCOCCOCCOCCOCCO1,-0.68
CC(C)[C@@H](C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)C,-0.32
O1C(CO)C(O)C(O)C(O)C1OCCCCCC,0.16
[Cl-].CCCCCCCCCCCC[NH3+],1.85
Cl.CCCCCCCCCCCCN,1.85
CCCCCCCCCCCCOS(O)(=O)=O,1.6
[Na+].CCCCCCCCCCCCOS([O-])(=O)=O,1.6
CCCCCCCCCCCCS(O)(=O)=O,0.96
[Na+].CCCCCCCCCCCCS([O-])(=O)=O,0.96
CCCCOCCOCCOCCCC,1.92
CCCCCCCCCCCCO,5.13
C[N+](C)(C)[N-]C(=O)CCCCC(=O)[N-][N+](C)(C)C,-1.22
CCCCCCCCCCN1CCN[Pt]1(Cl)Cl,1.31
CC(C)CC(N=C(O)C(N)CCCCN)C(O)=O,-0.26
CCCCCCCCCCCCBr,6.98
CCCCCCO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O,0.16
[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][O:7][C@H:8]1[O:18][C@@H:15]([CH2:16][OH:17])[C@@H:13]([OH:14])[C@@H:11]([OH:12])[C@@H:9]1[OH:10],0.16
CC(=O)NC(C(O)C)C(=O)NC(C(C)CC)C(=O)N,-0.86
[Cl-].CN1C=C[N+](COCCC[Si](C)(C)C)=C1\C=N\O,0.43
CCN[C@H]1CN(CCCOC)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O,-1.8
CC(C)[C@@H](C(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)C,-1.85
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)CNC(=O)C,-1.56
CC(=O)NCC(=O)NC(C)C(=O)NC(C(C)C)C(=O)N,-1.56
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N)NC(=O)C,-1.41
CC(=O)NC(C(C)CC)C(=O)NC(CC(=O)N)C(=O)N,-1.41
CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)C,-1.43
CC(=O)NC(CC(=O)N)C(=O)NC(C(C)CC)C(=O)N,-1.43
CCCCCCCCN1C(=O)NC(=O)C(N)=C1N,2.05
[Cl-].CCC1=[N+](COC(C)C(C)(C)N(=O)=O)C=CN1C,-2.4
COC1OC(CO)C(OC)C(O)C1NC(=O)CC(N)C(O)=O,-3.47
n1c(NCC)nc(Cl)nc1NC(C)CCCCC,4.74
COC1OC(CO)C(OC)C(O)C1NC(=O)CC(O)C(O)=O,-3.09
[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2,-0.5
O=C1CC(C(=O)OC)CN1CCCCCC,2.3
COC1OC(CO)C(OC)C(O)C1NC(=O)C(O)C(O)C(O)=O,-3.74
CNC(NCCSCC1=CSC(CN(C)C)=N1)=C[N+]([O-])=O,1.1
CCCc1nc(nc(n1)N2CCOCC2)N(C)C,1.64
CCCc1nc(NCC)nc(n1)N2CCOCC2,2.23
CC(C)C(NC(=O)C(CCC(N)=O)NC(C)=O)C(N)=O,-1.85
CC(=O)NC(C(C)C)C(=O)NC(CCC(=O)N)C(=O)N,-1.82
[Cl-].CC(OC[N+]1=C(C)N(C)C=C1)C(C)(C)C,-1.71
CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N)NC(=O)C,-1.82
C1CCC(CC1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,-0.63
OCC1OC(OC2CCCCC2)C(O)C(O)C1O,-0.63
CCCCCC1COCCC1OC(C)=O,3.5
CC(=O)OC1CCC(CC1)C(C)(C)C,4.8
CC1CCC(C(C)C)C(C1)OC(=O)(C),4.0
[CH3:9][CH2:8][CH2:7][CH2:6][C@H:5]([CH2:10][CH3:11])[CH2:4][O:3][C:2](=[O:1])[C:12]([CH3:14])=[CH2:13],4.54
CC(=C)C(=O)OCC(CCCC)CC,4.54
OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,-3.7
OC[C@@H]1O[C@](CO)(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O,-3.7
[OH:19][CH2:18][C@@H:15]1[O:14][C@@:13]([CH2:22][OH:23])([O:12][C@H:11]2[O:1][C@H:2]([CH2:9][OH:10])[C@H:3]([OH:4])[C@@H:5]([OH:6])[C@@H:7]2[OH:8])[C@H:20]([OH:21])[C@@H:16]1[OH:17],-3.7
OCC1OC(CO)(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,-3.7
OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,-4.3
O=C(CCCCCCCCCC1)C1,4.1
C1CCCCCC2OC2CCCC1,4.7
C=CCCCCCCCCC1CO1,4.7
CC(C)C[C@@H](C(=O)NCC(=O)N)NC(=O)CNC(=O)C,-1.23
CC(=O)NCC(=O)NC(CC(C)C)C(=O)NCC(=O)N,-1.23
CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N)NC(=O)C,-1.3
CC(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)N,-1.3
c1ccccc1C=NNP(=O)(N2CC2)N3CC3,0.48
C1CN1[P+](N/N=C\C2=CC=CC=C2)(N3CC3)[O-],0.48
O=P(N\N=C\C1=CC=CC=C1)(N1CC1)N1CC1,0.48
COC1=CC(\C=N\O)=CC=C1OCCO,0.82
CCCOc1cc(S(=O)(=O)C)c(N(=O)(=O))cc1,1.1
CCCOC(=O)c1ccc(cc1)S(N)(=O)=O,1.75
CS(=O)CCCOc1ccc(cc1)[N+]([O-])=O,0.93
O=C1C=CC(=O)N1CCCCCC(=O)O,1.15
O=C1C=CC(=O)N1CCCC(=O)OCC,0.67
COC1=C(C=CC(=C1)C[C@@H](C(=O)O)N)O,-2.54
c1c(OC)c(O)ccc1CC(N)C(=O)O,-2.54
COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1,-0.21
COC(=O)C(N)CC1=CC=C(O)C(O)=C1,-0.21
COc1cc(C=NO)ccc1OCCO,0.82
c1ccccc1C(O)(CC)C(=O)N,1.2
COC1=CC(CN=O)=CC=C1OCCO,0.82
C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O,-1.7
CC(N)(CC1=CC(O)=C(O)C=C1)C(O)=O,-2.0
COc1coc(CSC(=S)N(C)C)cc1=O,1.14
c1cc(C)ccc1S(=O)(=O)N(C)C(=O)C,1.73
c1cc(N(=O)=O)ccc1OCCCSC,3.24
NC(COCC1=CC=CC=C1)C(O)=O,-0.96
c1cc(O)c(N(=O)=O)cc1C(C)CC,3.84
CCOc1ccccc1NC(=O)OC,2.43
OCC1OC(C(O)C1O)N1C=CC(=O)CC1=O,-0.86
COC(=O)c1cc(S(=O)(=O)N)ccc1S(=O)(=O)CCO,-0.47
CN1CC=C(CC1)c1ccc[s]1,2.51
Cc1ccc(CCC)cc1,4.6
COP(=S)(NC(C)C)Oc1ccc(Cl)cc1Cl,4.3
C=CCNC(=O)CN(CC=C)C(=O)C(Cl)Cl,1.0
NCCc1cc(OC)c(Br)c(OC)c1,2.03
C\C1=C\CCC(=C)\C=C/C1,4.17
CC1=CCCC(=C)C=CC1,4.17
Cc1cccc(c1)C(C)C,4.5
CCc1c(C)cccc1C,4.28
CCc1cc(C)ccc1C,4.43
c(c(c(cc1)C)C)(c1)CC,4.34
CCc1cc(C)cc(C)c1,4.55
CCc1cc(C)c(C)cc1,4.5
CCc1ccc(C)cc1C,4.47
CCc1ccccc1CC,3.72
CCc1cc(CC)ccc1,4.57
CCc1ccc(CC)cc1,4.58
CC[C@@H](C)C1=CC=CC=C1,4.57
CC[C@H](C)C1=CC=CC=C1,4.44
Cc1ccccc1CCC,4.5
Cc1cccc(CCC)c1,4.67
c1cc(OCC)ccc1NC(=O)OC,2.15
COC(=O)Nc1cc(ccc1)OCC,2.31
CNC(=O)Oc1ccccc1OCC,1.24
CC(=O)Nc1c(OC)c(C)ccc1,1.28
CNC(=O)Oc1cc(C)cc(C)c1,2.23
Cc1cc(ccc1C)OC(=O)NC,2.09
CNC(=O)Oc1c(C)ccc(C)c1,2.03
CC(CC1=CC2=C(C=C1)OCO2)[NH3+],1.64
CC(N)CC1=CC2=C(OCO2)C=C1,1.64
CNC(=O)Oc1ccccc1CC,1.93
CNC(=O)Oc1cc(CC)ccc1,2.2
c1c(CC)cccc1NC(=O)OC,2.74
CNC(=O)Oc1ccc(CC)cc1,2.23
c1cc(CC)ccc1NC(=O)OC,2.72
CC(=O)Nc1ccccc1OCC,1.49
CCOC1=CC=C(NC(C)=O)C=C1,1.58
CC(=O)Nc1cc(ccc1)OCC,1.82
CCNC(=O)c1ccc(cc1)OC,1.14
CCCOC(=O)Nc1ccccc1,2.8
CCCOC(=O)c1ccc(N)cc1,2.43
CCCCOC(=O)c1ccc[n]c1,2.27
CCCCC1=CC=C(N=C1)C(O)=O,-1.29
CCCCC1=CC=C([NH+]=C1)C([O-])=O,0.68
COC(=O)Nc1c(C)cccc1C,1.69
CNC(=O)Oc1c(C)c(C)ccc1,1.95
CNC(=O)Oc1cc(OCC)ccc1,1.75
Cc1c(cccc1OC)NC(C)=O,1.13
CNC(=O)Oc1ccc(OCC)cc1,1.63
CCCCOc1ccc(cc1)[N+]([O-])=O,3.5
COC(=O)[C@@H](N)Cc1ccc(O)cc1,0.29
COC(=O)C(N)CC1=CC=C(O)C=C1,0.29
COc1ccc(cc1)OC(=O)N(C)C,1.53
COc1cc(ccc1)OC(=O)N(C)C,1.6
Oc1cc(C(C)(C)C)c(N(=O)(=O))cc1,3.65
C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O,-1.7
O=C(O)C(N)(Cc(ccc(O)c1)c1)C,-1.89
Cc1cc(ccc1SC)OC(=O)NC,2.47
NC(CCc1ccccc1)C(=O)O,-1.2
NC(=O)OCCCc1ccccc1,1.96
Cc1ccccc1OC(=O)N(C)C,1.86
N(C)(C)C(=O)Oc1cc(C)ccc1,2.05
Cc1ccc(cc1)OC(=O)N(C)C,2.03
CC(C)OC(=O)Nc1ccccc1,2.6
CC(=O)c1ccccc1NCCO,1.59
CC(=O)CNc1ccccc1OC,1.49
CC(=O)N(C)c1ccc(cc1)OC,0.72
[CH3:1][O:2][P@:3](=[S:4])([NH:5][CH:6]([CH3:7])[CH3:8])[O:9][C:10]1=[C:16]([Cl:17])[CH:15]=[C:13]([Cl:14])[CH:12]=[CH:11]1,4.3
O=CNC(N1CCN(CC1)C(NC=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl,2.2
CC(C)(N)CC1=CC=C(Cl)C=C1,2.6
CC(=C)CC1(CC)C(=O)NC(=S)NC1=O,2.19
c1(C(=O)N)ccccc1NCC(O)C,0.62
CCNNC(=O)COc1ccccc1,1.0
COc1ccccc1C(=O)NCCN,0.0
CN(C)C(=O)OCc1cccc(N)c1,1.06
COc1cc(ccc1)NC(=O)N(C)C,1.73
COc1ccc(NC(=O)N(C)C)cc1,0.83
CNC(=O)Oc1cc(ccc1)N(C)C,1.43
O=C1C(N(C)C)=CC(=O)C(N(C)C)=C1,1.03
CC(C)(C)N(=O)=Cc1ccn(=O)cc1,-1.05
NCCCNC(=O)c1ccccc1,0.3
n1c(CCCCC(=O)N)cccc1,0.38
NC(=O)CCCCc1ccc[n]c1,0.4
NC(=O)CCCCc1cc[n]cc1,0.42
C1C=CN2C(=O)C=C(C)NC2(C)C1,0.69
C[C@@H](CCC(N)=O)C1=NC=CC=C1,-0.01
CC(=O)Nc1cc(ccc1)N(C)C,1.29
CC(=O)Nc1ccc(cc1)N(C)C,1.0
CC1C(=O)N2CCCCC2=NC=1C,0.6
CC1=CN=C2CCCC(C)N2C1=O,0.82
NC(=O)c1ccccc1NCCCO,0.7
NS(=O)(=O)C(S1)=CC(=C12)C=C(S2)CNCCSC,1.18
c1(C)cccc(C)c1NC(=O)CN,0.41
CN(OC)C(=O)Nc1cccc(CO)c1,0.62
CC(C)NC(=O)NS(=O)(=O)c1ccccc1,1.34
CC(C)C(=O)Nc1ccccc1S(N)(=O)=O,0.97
c1(N)ccccc1S(=O)(=O)NC(=O)C(C)C,1.17
CC1=CN([C@H]2CC[C@@H](CO)O2)C(=O)NC1=S,0.44
CC1=CN(C2CCC(CO)O2)C(=O)NC1=S,0.44
Cc1ccc(cc1)S(=O)(=O)NC(=O)NCC,1.14
CCCNC(=O)NS(=O)(=O)c1ccccc1,1.44
CCCNC(=O)c1ccc(cc1)S(N)(=O)=O,0.51
c1ccccc1CS(=O)(=O)NC(=O)N(C)C,0.54
c1ccccc1CS(=O)(=O)N(C)C(=O)NC,1.18
CN(C)S(=O)(=O)c1ccc(N(C(=O))C)cc1,0.4
c1ccccc1NC(=O)NCC(O)CO,0.28
C1(=O)NC(=O)C2(CCCCCC2)C(=O)N1,1.36
c1(C(=O)N)ccccc1NCC(O)CO,-0.8
CNC(=O)CCN1C=CC(=O)C(O)=C1C,-1.1
CC(C)NC(=O)Cn1cccc(O)c1=O,-0.34
CC(C)=CCC1(C)C(=O)NC(=O)NC1=O,1.17
CCC1(CC=C)C(=O)NC(=O)N(C)C1=O,1.35
CCCNC(=O)Cn1cccc(O)c1=O,-0.24
C1C(C)N2C(=O)C=C(C)N=C2CC1,0.67
C1CN2C(=O)C(C)=CN=C2C(C)C1,0.69
CCNC(=N)NC(=N)NC1=CC=C(Cl)C=C1,2.14
C(c1c[n]ccc1)N1CCCC1,1.1
CN1CCC[C@H]1C1=CN=CC=C1,1.17
CN1CCCC1C1=CN=CC=C1,1.17
CNCC\C=C\C1=CC=CN=C1,1.13
n1cc(C=CCCNC)ccc1,1.13
CN\N=C\CCC1=CC=CC=C1,1.0
c1ccccc1CCC=NNC,1.0
OS(O)(=O)=O.CN1CCCC1C1=CN=CC=C1,1.17
NS(=O)(=O)c1ccc(c(F)c1)S(=O)(=O)CCCCO,-0.26
NS(=O)(=O)c1cc(F)c(cc1)SCCCCO,1.28
CNC(C)Cc1ccc(F)cc1,2.15
CC(C)[C@@H](SC1=NN=C(N1C)C(F)(F)F)C(=O)NC(N)=O,2.12
OCCCCNC(=O)C(F)(F)Cn1ccnc1N(=O)=O,-0.29
CN(C)CCOc1ccccc1Cl,2.87
CN(C)CCOc1ccc(Cl)cc1,3.05
CN(C)CCOc1cccc(Cl)c1,2.82
CC(=O)NC1=NC(NC(CO)C(O)CO)=C(Cl)N=C1N(=O)=O,-0.66
c1(N(=O)=O)nc(c(NC(O)CC(CO)O)nc1NC(C)=O)Cl,-0.66
CCN=C(N)/N=C(\N)/NC1=CC=C(C=C1)Cl,2.14
CC/N=C(\N)/N=C(\N)/Nc1ccc(Cl)cc1,2.14
C1CN(CCN1)c1ccccc1,1.1
C1CCC(NC1)C1=CN=CC=C1,0.97
NC(=O)c1ccccc1NC(C)C,2.07
C1CCC[C@H](N1)c1c[n]ccc1,0.97
CCC1=CC=CC=C1NC(=O)NC,2.1
CCC1=CC=CC(NC(=O)NC)=C1,2.1
CCN(CC)C(=O)c1ccc[n]c1,0.33
CCC(CC1=NC=CC=C1)C(N)=O,-0.01
CCCCNC(=O)c1ccc[n]c1,0.9
c1ccccc1C(=O)NCNCC,0.56
C1COCCN1Cc2cnccc2,0.04
C[N+](C)(C)[N-]C(=O)C1=CC=CC=C1,-0.11
CN1CCC[C@H]1C2=C[N+](=CC=C2)[O-],-1.8
CN1CCCC1c1c[n+]([O-])ccc1,-1.8
CC(C)(C)[N+](\[O-])=C\C1=CC=NC=C1,0.4
CC(C)(C)N(=O)=Cc1ccncc1,0.4
CN\C=C\C(C)C1=NC=CC=C1,1.13
CNC=CC(c1ncccc1)C,1.13
CC1=CC(=C(C=C1)NC=NC)C,2.92
[CH3:1][NH:2]\[CH:3]=[N:4]/[C:5]1=[C:11]([CH3:12])[CH:10]=[C:8]([CH3:9])[CH:7]=[CH:6]1,2.92
CN\C=N\C1=CC=C(C)C=C1C,2.92
Cc1cc(C)c(cc1)N=CNC,2.92
[CH2:1]1[CH2:2][CH2:3][C@@H:4]([NH:5][CH2:6]1)[C:7]1=[CH:12][N:11]=[CH:10][CH:9]=[CH:8]1,0.97
CCOC(=O)c1cccc(CN)c1,1.44
CNC(Cc1ccccc1)C(=O)O,-1.53
NS(=O)(=O)C(S1)=CC(=C12)C=C(S2)CNCCS(=O)C,-0.44
c1ccc2nnn(CCCCO)c2c1,1.03
COC(=O)C1=CC(=CC=C1)\N=N\N(C)C,3.12
c1c(C(=O)OC)cccc1N=NN(C)C,3.12
CN(C)N=Nc1ccc(CC(=O)O)cc1,1.38
CN(C)\N=N\C1=CC=C(CC(O)=O)C=C1,1.38
[Cl-].CC(OC[N+]1=C(\C=N\O)N(C)C=C1)C#C,-2.14
[Cl-].CN1C=C[N+](CCOCC#C)=C1\C=N\O,-2.75
C[N+]1=C(N(C=C1)COCCC#C)/C=N/O.[Cl-],-2.36
OCCCC[n]1[n]c2ccccc2[n]1,1.57
c1ccccc1CCC=NNC(=O)N,2.32
COc1ccccc1C(=O)N(C)C,0.71
C1=CC=C(C=C1)CC/C=N\NC(=O)N,2.32
NC(=O)N\N=C\CCC1=CC=CC=C1,2.32
CN(\N=N\C1=CC=C(C)C=C1)C(C)=O,3.23
Cc1ccc(N=NN(C)C(=O)C)cc1,3.23
CC1=CC=CC=C1N=C1NCCN1,1.28
Cc1ccccc1NC1NCCN=1,1.28
CC(C)CN1N=NC2=CC=CC=C12,2.31
CCC(C)[n]1[n]c2ccccc2[n]1,2.95
c1cc(C(=O)OC)ccc1N=NN(C)C,3.22
COC(=O)C1=CC=C(C=C1)\N=N\N(C)C,3.22
COC(=O)c1ccccc1N=NN(C)C,2.51
COC(=O)C1=CC=CC=C1\N=N\N(C)C,2.51
CN(C)c1cccc2nc(N)nc(N)c12,1.65
[Cl-].CN1C=C[N+](CSCCC#C)=C1\C=N\O,-1.94
CC(=O)OC(COC(C)=O)C[n]1cc[n]c1[N+]([O-])=O,-0.05
N(C)(C)S(=O)(=O)c1ccc2N=C(C)NS(=O)(=O)c2c1,0.32
CC1=NS(=O)(=O)C2=C(N1)C=CC(=C2)S(=O)(=O)N(C)C,0.32
NC1C=CN([C@@H]2C=C(CO)[C@@H](O)[C@H]2O)C(=O)N=1,-2.45
NC1=NC(=O)N(C=C1)C1C=C(CO)C(O)C1O,-2.45
c1c(OC)cccc1NC(=O)NNC(=O)C,0.33
c1cc(OC)ccc1NC(=O)NNC(=O)C,0.11
OCc1cnc(C)c(O)c1C=NNC(=O)C,0.65
CC(=O)N\N=C\C1=C(O)C(C)=NC=C1CO,0.65
C[N+](C)(C)[N-]C(=O)C1=CC=C(C=C1)N(=O)=O,-0.15
[Cl-].C\C=C\C(=O)OC[N+]1=C(\C=N\O)N(C)C=C1,-1.76
CC(C)N(N=O)C(=O)Nc1ccccc1,2.5
COC1=CC=C(C=C1)\N=N\N(C)C(C)=O,2.61
COc1ccc(N=NN(C)C(=O)C)cc1,2.61
c1c(C)cccc1NC(=O)NNC(=O)C,0.75
c1cc(C)ccc1NC(=O)NNC(=O)C,0.67
C1C(C)N2C(=O)C(C(=O)N)=CN=C2CC1,0.04
[CH3:11][CH2:10][C@@H:8]([CH3:9])[N:7]1[N:6]=[N:5][C:4]2=[C:12]1[CH:13]=[CH:1][CH:2]=[CH:3]2,2.31
c1ccc2nnn(C(C)CC)c2c1,2.31
CCNNC(=O)COc1ccc(Cl)cc1,1.73
Cc1ccc(cc1Cl)NC(=O)N(C)C,2.41
Clc1ccccc1N1CCNCC1,2.13
Clc1cc(ccc1)N1CCNCC1,2.11
Clc1ccc(cc1)N1CCNCC1,2.01
[CH3:1][N:2]([CH3:3])\[CH:4]=[N:5]/[C:6]1=[C:12]([CH3:13])[CH:11]=[C:9]([Cl:10])[CH:8]=[CH:7]1,2.89
CN(C)\C=N\C1=C(C)C=C(Cl)C=C1,2.89
Cc1cc(Cl)ccc1N=CN(C)C,2.89
[ClH:14].[CH3:1][N:2]([CH3:3])\[CH:4]=[N:5]/[C:6]1=[C:12]([CH3:13])[CH:11]=[C:9]([Cl:10])[CH:8]=[CH:7]1,2.89
O=P(OC)(NCCC)Oc1c(Cl)cc(Cl)c(Cl)c1,3.7
CCOP(=S)(OCC)OC1=C(Cl)C=CC=C1Cl,5.14
CCOP(=S)(OCC)Oc1ccc(Cl)cc1Cl,5.14
CN(C)CCOc1c(Cl)cccc1Cl,2.57
ClCCN(CCCl)c1ccccc1,2.9
CC(C)C1(CC(=C)Br)C(=O)NC(=O)NC1=O,1.47
C[N+](C)(C)[N-]C(=O)C1=CC=C(Br)C=C1,0.97
CC1(C)C2CC1c3c(C2)ssc3=S,3.7
COC1=C(OC)C(=O)C(OC)=C(OC)C1=O,0.41
Cc1cc(ccc1S(C)(=O)=O)OCC(O)=O,0.54
CC(C)OC(=O)c1cc(O)c(O)c(O)c1,1.54
COc1ccc(cc1Cl)NC(=O)N(C)C,1.64
CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1,2.27
CCCC[n]1[n]c2ccccc2[n]1,3.12
c1(S(=O)(=O)N)ccc(Cl)cc1NC(=O)C(C)C,1.87
CCCC[n]1[n][n]c2ccccc12,2.57
NC1=NC=NC2=C1N=CN2C1OC(CO)C(N=[N+]=N)C1N=[N+]=N,0.8
c1cc2CCC(N)Cc2cc1,2.08
c1cc2CNC(C)Cc2cc1,1.93
C1CCCN1c1ccccc1,3.56
c1ccccc1C2NCCC2,1.89
CN2CCc1ccccc1C2,2.14
NC1=NC2=C(N=CN2[C@H]2C[C@H](F)[C@@H](CO)O2)C(N)=N1,0.05
O1C(CO)C(F)CC1N2c3nc(N)nc(N)c3N=C2,0.05
CC1=CN([C@H]2C[C@H](F)[C@@H](CO)O2)C(=O)NC1=O,-0.28
CC1=CN(C2CC(F)C(CO)O2)C(=O)NC1=O,-0.28
CC1=CN(C(=O)NC1=O)[C@H]2[C@H](C[C@H](O2)CO)F,-0.44
O1C(CO)CC(F)C1N2C(=O)NC(=O)C(C)=C2,-0.44
Fc1ccc(cc1)N1CCNCC1,1.28
Cc1cc(O)c(cc1Cl)C(C)C,3.92
CC(C)(C#N)Nc1[n]c(NC2CC2)[n]c(Cl)[n]1,1.99
C1CCN(CC1)C1=NC=NC2=C1NC=N2,2.11
C1CCN(CC1)C1=NC=NC2=C1N=CN2,2.11
CC(C)=CCNC1=NC=NC2=C1N=CN2,2.2
Cc1cc(ccc1)C(=O)NCC,1.32
CCCC(=O)Nc1ccccc1,2.05
O1C(c2ccccc2)CNCC1,1.11
O(CCN(c(cccc1)c1)C2)C2,1.36
CCCCC(=O)c1ccncc1,2.0
CCNC(=O)Cc1ccccc1,1.0
CO\N=C\CCC1=CC=CC=C1,2.14
c1ccccc1CCC=NOC,2.14
CNC(=O)CCc1ccccc1,1.17
CN(C)C(=O)Cc1ccccc1,1.48
C1[C@@H]([C@H](O[C@@H]1N2C=NC3=C(N=C(N=C32)N)N)CO)N=[N+]=[N-],0.0
NC1=C2N=CN(C3CC(N=[N+]=N)C(CO)O3)C2=NC=N1,0.35
NC1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1,-1.9
NC1=NC2=C(N=CN2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)C(=O)N1,-1.89
c1nc2C(=O)NC(N)=Nc2n1C3OC(CO)C(O)C3O,-1.9
NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC=N1,-1.05
NC1=C2N=CN([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)C2=NC=N1,-1.05
NC1NC(=O)c2[n]c[n]([C@H]3C[C@H](O)[C@@H](CO)O3)c2N=1,-1.3
NC1=NC(=O)C2=C(N1)N(C=N2)[C@H]1C[C@H](O)[C@@H](CO)O1,-1.3
NC1=NC2=C(N=CN2C2CC(O)C(CO)O2)C(=O)N1,-1.3
CCCNC(=O)c1ccccc1,1.72
Cc1ccc(cc1)C(=O)NCC,1.38
CC(=O)NC1=NC(=O)C2=C(N1)N(COCCO)C=N2,-1.3
CC(=O)Nc1ccc(CC)cc1,2.2
COc1cc(ccc1)C(=O)N(C)C,1.0
COc1ccc(cc1)C(=O)N(C)C,0.96
CN(C)C(=O)OCc1ccccc1,2.16
N(=O)(=O)c1ccc(C(C)(C)C)cc1,3.89
N[C@H]1CCc2ccccc2[C@H]1O,0.86
NC(=O)CCCc1ccccc1,1.41
CC(=O)NCCc1ccccc1,1.19
Cc1cc(ccc1)C(=O)N(C)C,1.6
Cc1ccc(cc1)C(=O)N(C)C,1.72
CC(=O)c1ccc(cc1)N(C)C,2.1
CC(=O)Nc1c(C)cccc1C,1.07
Cc1cccc(NC(C)=O)c1C,1.35
CC(=O)Nc1cc(C)cc(C)c1,2.17
Cc1cc(NC(C)=O)c(C)cc1,1.47
Cc1cc(C)c(cc1)NC(C)=O,1.46
Cc1cc(ccc1C)NC(C)=O,2.1
CC(C)c1ccccc1C(N)=O,1.39
CC(C)c1ccc(cc1)C(N)=O,2.14
CC(=O)Nc1ccccc1CC,1.32
NC1=NC(=O)C2=C(N1)N(C=N2)C1CC(O)C(CO)O1,-1.3
OCCOCn1c2N=C(NC(=O)C)NC(=O)c2nc1,-1.3
CC(C)=CCNC1=NC=NC2=C1NC=N2,2.2
n1c(NC(=O)C)nc2n(COCCO)cnc2c1,-1.33
CN1C(=O)N=C2N=CN(CCOC(C)=O)C2=C1N,-1.2
CN1C(=N)c2[n]c[n](CCOC(C)=O)c2NC1=O,-1.2
CN(C)CC(=O)OCN1N=CC2=C1N=CNC2=O,-0.49
Nc1nc(S)c2ncn(C3CCC(CO)O3)c2n1,-0.59
NC1=NC(=S)C2=C(N1)N(C=N2)C1CCC(CO)O1,-0.59
Nc1[n]c[n]c2c1[n]c[n]2[C@H]1CC[C@@H](CO)O1,-0.25
NC1=C2N=CN(C3CCC(CO)O3)C2=NC=N1,-0.25
CN1C(=C2C(=NC1=O)N=CN2CCOC=C)N,-0.78
CN1C(=O)Nc2ncn(CCOC=C)c2C1=N,-0.78
CN1C(=C2C(=NC1=O)N(C=N2)CCOC=C)N,-0.24
CN1C(=O)Nc2n(CCOC=C)cnc2C1=N,-0.24
CCOC1=NC(=NC(=N1)N1CCOCC1)C#N,2.46
CN(C)N=NC1=CC(=CC(=C1)C(N)=O)C(N)=O,0.22
CN(C)/N=N/c1cc(cc(c1)C(N)=O)C(N)=O,0.22
C\C(CO)=C\CNC1=NC=NC2=C1N=CN2,0.6
C\C(CO)=C/CNC1=C2N=CNC2=NC=N1,0.6
CCCn1cnc2c(NC(=O)C)ncnc12,0.09
CN1C(=O)NC=C2C(N=CN2CC=C)C1=N,-0.57
n1c(N)nc2n(COCCOC(=O)C)cnc2c1,-0.61
NC1=NC(=O)C2=C(N1)N(C=N2)C1CCC(CO)O1,-1.01
N1C(N)=Nc2n(COCCOC(=O)C)cnc2C1=O,-1.07
NC1=NC2=C(N=CN2C2CCC(CO)O2)C(=O)N1,-1.01
CC(=O)OCCOCN1C=NC2=C1NC(N)=NC2=O,-1.07
CC1=CN([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O,0.13
C1=C(C)C(=O)NC(=O)N1C2OC(CO)C(N=N#N)C2,0.05
CC1=CN(C2CC(N=[N+]=N)C(CO)O2)C(=O)NC1=O,0.05
[NH2:4][C:3]1=[N:5][C:6](=[S:7])[C:8]2=[C:1]([NH:2]1)[N:11]([CH:10]=[N:9]2)[C@@H:12]1[CH2:19][C@@H:17]([OH:18])[C@@H:14]([CH2:15][OH:16])[O:13]1,-0.56
C1[C@@H]([C@H](O[C@@H]1N2C=NC3=C2NC(=NC3=S)N)CO)O,-0.79
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=S)N)CO)O,-0.56
NC1=NC2=C(N=CN2C2CC(O)C(CO)O2)C(=S)N1,-0.56
NC1=NC2=C(N=CN2C2CC(O)C(CO)S2)C(=O)N1,-0.79
CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=S,1.07
CC1=CN(C2CC(N=[N]#N)C(CO)O2)C(=O)NC1=S,1.07
CC1=CN(C2CC(N=[N+]=N)C(CO)O2)C(=O)NC1=S,1.07
NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](CO)O1,-0.55
c1nc2c(N)ncnc2n1C3OC(CO)C(O)C3,-0.55
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)C[C@H]1O,-0.61
Nc1ncnc2n(cnc12)C3OC(CO)CC3O,-0.61
NC1=NC2=C(N=CN2[C@H]2CC[C@@H](CO)O2)C(O)=N1,-1.01
C1C[C@@H](O[C@@H]1CO)N2C=NC3=C2N=C(NC3=O)N,-1.01
NC1Nc2c([n]c[n]2[C@H]2CC[C@@H](CO)O2)C(=O)N=1,-1.01
COCCNCC1=CC2=C(S1)C=C(S2)S(N)(=O)=O,0.51
C[C@@](CC1=CC(O)=C(O)C=C1)(NN)C(O)=O,-1.9
CC1(C)[C@@H]2C[C@H]1C(=C)CC2,4.16
CC1CC=C(CC=1)C(C)C,4.5
CC1CCC(=CC=1)C(C)C,4.25
CC(=C)[C@H]1CCC(C)=CC1,4.38
[CH3:7][C:5](=[CH2:6])[C@@H:4]1[CH2:8][CH2:9][C:1]([CH3:10])=[CH:2][CH2:3]1,4.57
CC1(C)[C@H]2C[C@H](CC2)C1=C,4.22
CC1(C)C2CCC(C2)C1=C,4.22
CC1C=CCC2C1C2(C)C,4.44
CC1=CC2C(C)(C)C2CC1,4.44
CC1CC2C(CC=1)C2(C)C,4.38
CC1(C)C2CC1CCC2=C,4.159999999999999
CN1C(=O)Nc2n(CCOCOC)cnc2C1=N,-1.52
CC1=CC[C@H]2CC1C2(C)C,4.83
CC(=C)CCC=C(C)C=C,4.17
CCO[P@@](=S)(CC)SC1=CC=CC=C1,3.94
[CH3:5][CH2:4][O:3][P@:2](=[S:1])([CH2:13][CH3:14])[S:6][C:7]1=[CH:12][CH:11]=[CH:10][CH:9]=[CH:8]1,3.94
CCP(=S)(OCC)Sc1ccccc1,3.94
c1cc(S(=O)(=O)C)ccc1CP(=O)(O)OCC,-0.4
Cc1cc(ccc1SC)OP(=S)(OC)OC,4.09
CCOP(=S)(Oc1ccccc1)OCC,3.46
[CH3:5][CH2:4][O:3][P@:2](=[O:1])([CH2:13][CH3:14])[S:6][C:7]1=[CH:12][CH:11]=[CH:10][CH:9]=[CH:8]1,2.11
CC(C)=C1CC=C(C)CC1,4.47
BrCCC(=O)N1CCN(CC1)C(=O)CCBr,0.42
[Cl-].CN1C=C[N+](CCOCCCBr)=C1\C=N\O,-1.8
[Cl-].CC(CBr)COC[N+]1=C(\C=N\O)N(C)C=C1,-1.23
CCCCNCc1c[n]ccc1,1.34
CNCCCCC1=CC=CN=C1,0.91
[Cl-].[NH3+]CCCCCC1=CC=CC=N1,-1.23
Cl.NCCCCCc1cccc[n]1,-1.23
[Cl-].[NH3+]CCCCCC1=CC=CN=C1,-1.26
Cl.NCCCCCc1c[n]ccc1,-1.26
[Cl-].[NH3+]CCCCCC1=CC=NC=C1,-1.32
Cl.NCCCCCc1cc[n]cc1,-1.32
C[N+](C)(C)CC1=CC=CC=C1,-2.17
[I-].CC1=CC=CC(=C1)[N+](C)(C)C,-2.31
[Cl-].C[N+](C)(C)Cc1ccccc1,-2.17
[Br-].C[N+](C)(C)CC1=CC=CC=C1,-2.38
OC(=O)C1CCCCC1NC(=O)N(CCCl)N=O,2.01
ClCCN(N=O)C(=O)N[C@H]1C[C@@H]2CC[C@H]1C2,2.98
[Cl:16][CH2:15][CH2:14][N:11]([N:12]=[O:13])[C:9](=[O:10])[NH:8][C@@H:7]1[CH2:6][C@H:4]2[CH2:3][CH2:2][C@@H:1]1[CH2:5]2,2.98
C12CCC(C2)CC1NC(=O)N(N=O)CCCl,2.98
[Cl-].CCN1C=C[N+](COCCCCl)=C1\C=N\O,-1.56
[Cl-].CN1C=C[N+](COCCCCCl)=C1\C=N\O,-1.47
[Cl-].CN1C=C[N+](CCOCCCCl)=C1\C=N\O,-1.88
CCP(=O)(OCC)Sc1ccccc1,2.11
S1C(S(=O)(=O)N)=CC=C1S(=O)(=O)CCCOC(=O)COC,-0.14
OCC1OC(C(O)C1O)N1CCC(O)=CC1=O,-0.86
n1cc(CCCCCO)ccc1,1.41
[CH3:11][NH:10][C@H:9]([CH3:12])[C@H:2]([OH:1])[C:3]1=[CH:8][CH:7]=[CH:6][CH:5]=[CH:4]1,1.13
COc1ccc(CC(C)N)cc1,1.77
CC[N+](C)(C)C1=CC(O)=CC=C1,-2.95
CCN(CCO)c1ccccc1,2.1
C[N+](C)(C)CC1=CC(O)=CC=C1,-2.4
CN(C)(=O)CCc1ccccc1,-0.28
OC(c1ccccc1)CN(C)C,1.54
Cl.C[C@H](NC)[C@H](O)c1ccccc1,-2.45
[Cl-].C[NH+](C)CC(O)C1=CC=CC=C1,-2.45
[Br-].C[N+](C)(C)Cc1cccc(O)c1,-2.4
Cc1[nH]cnc1CSCCNC1=NC(=O)CN1,-0.5
CC1=C(CSCCNC2=NC(=O)CN2)NC=N1,-0.5
CC1=C(N=CN1)CSCCNC2=NCC(=O)N2,-0.5
CCSCCN1C=NC2=NC(=O)N(C(=C21)N)C,-0.13
CN1C(=N)c2c(NC1=O)[n]c[n]2CCSCC,-0.13
CCSCCN1C=NC2=C(N(C(=O)N=C21)C)N,0.0
CN1C(=O)Nc2n(CCSCC)cnc2C1=N,0.0
NC1=NC(=O)C2=C(N1)N(CCC(CO)CO)C=N2,-1.1
OCC(NCc1ccccc1)C,1.28
n1ccc(CCCCCO)cc1,1.39
n1ccccc1CCCCCO,1.28
c1cc(S(=O)(=O)N)ccc1SCCCCO,0.93
c1cc(S(=O)(=O)N)ccc1CCCCO,0.57
CCN(CC)C1=CC(=CC=C1)S(O)(=O)=O,-1.6
CCCCOc1ccc(cc1)S(N)(=O)=O,2.05
CCCCOc1cc(ccc1)S(N)(=O)=O,2.06
[Na+].CCN(CC)c1cc(ccc1)S([O-])(=O)=O,-1.6
OCCCCN1C=CC(=O)C(O)=C1C,-0.74
CC1=C(O)C(=O)C=CN1C(C)COC,-0.26
CCC1=C(O)C(=O)C=CN1CCOC,0.04
CCc1c(O)c(=O)ccn1CCCO,-0.44
CCON1C(=O)C2(CCCC2)CC1=O,1.26
c1cc(O)c(OC)cc1C(O)CNC,-0.64
CCCCc1ccc(cc1)S(N)(=O)=O,2.45
CC(C)N1C=CC(=O)C(O)=C1CC,0.73
CCCc1c(O)c(=O)cc(C)n1C,0.4
CCCN1C=CC(=O)C(O)=C1CC,0.7
CCCCN1C=CC(=O)C(O)=C1C,0.7
CCOc1ccc(N)c(OCC)c1,2.19
COc1ccc(CCN)cc1OC,0.77
CCN(Cc1c[n]ccc1)CC,1.01
CCCC(NC)C1=CN=CC=C1,0.91
CNC(C)Cc1ccc(N)cc1,0.81
n1c(SC(F)F)nc(NC(C)C)nc1NC(C)C,4.25
n1c(SC(F)F)nc(NCC(C)C)nc1NCC,4.3
n1c(SC(F)F)nc(NCCCC)nc1NCC,4.51
n1c(SC(F)F)nc(NCCCCC)nc1NC,4.42
[CH3:1][CH:2]([CH3:3])[N:4]([CH:5]([CH3:6])[CH3:7])[C:8](=[O:9])[S:10][CH2:11]\[C:12]([Cl:13])=[CH:14]\[Cl:15],4.49
CC(C)N(C(C)C)C(=O)SC\C(Cl)=C/Cl,4.49
CC(C)N(C(C)C)C(=O)SCC(Cl)=CCl,4.49
C[Si](C)(C)Cc1ccccc1,4.13
CC(=C)C(=O)OC1CCCCC1,3.13
CC1CCCCC1OC(=O)C=C,3.13
C1CCC2CCC(=O)CC2C1,1.97
OC12CC3CC(C1)CC(C2)C3,2.14
[H][C@@]12CC[C@@](C)(C(=O)C1)C2(C)C,2.38
C[C@@]12CC[C@@H](C1)C(C2=O)(C)C,3.52
O=C(C(CC1C2)(C2)C)C1(C)C,3.52
CC1=CCC(CC1)C(=C)CO,3.17
CC(=C)C1CCC(CO)=CC1,3.17
CC(C)=C1CC[C@@H](C)CC1=O,3.08
CC1CCC(=C(C)C)C(=O)C1,3.08
CC1CCC(C(C)C)C(=O)C=1,2.85
n1c(SC(F)F)nc(NC(C)C)nc1NCCC,4.23
n1c(SC(F)F)nc(NC(C)(C)C)nc1NCC,4.57
CC1=CCC(CC1O)C(C)=C,3.12
[Cl-].CCN(CC[N+]1=C(C)N(C)C=C1)S(=O)(=O)C(F)(F)F,-2.79
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O,-6.4
[Cl-].CCN1C=C[N+](COCCS(C)(=O)=O)=C1\C=N\O,-3.0
[Cl-].CN1C=C[N+](CCOCCS(C)(=O)=O)=C1\C=N\O,-3.07
C1(N(=O)=O)=NC=CN1CC(O)COCCCC,1.11
CS\C(C)=N/OC(=O)N(C)SN(C)C(=O)C1CC1,1.7
CC(SC)=NOC(=O)N(C)SN(C)C(=O)C1CC1,1.7
CN2CC(O)N(C(=O)NC1CCCC1)C2=O,1.47
CN(C)C(=O)Nc1cc(o[n]1)C(C)(C)C,1.98
[Cl-].CCCCOC[N+]1=C(\C=N\O)N(C)C=C1,-1.39
[Cl-].COC[N+]1=C(\C=N\O)N(C=C1)C(C)(C)C,-2.5
CCN1CC\C=C2\N=C(N)OC2CC1,0.05
CCOC1=CC(OP(=S)(OC)OC)=NC(CC)=N1,3.4
C[N+](C)(C)CC1=CC=CC(N)=C1,-2.5
[Br-].CC1=CN=CC=C1C[N+](C)(C)C,-3.2
[Br-].CC1=CC=CN=C1C[N+](C)(C)C,-2.9
[Br-].C[N+](C)(C)Cc1cccc(N)c1,-2.5
[Cl-].CN(CCC[N+]1=C(C)N(C)C=C1)S(=O)(=O)C(F)(F)F,-3.04
[Cl-].CCC1=[N+](CCN(C)S(=O)(=O)C(F)(F)F)C=CN1C,-2.67
O=C(C(CCC1C(=C)C)C)C1,2.85
C1CC(C(C)=C)CC(O2)C12C,3.2
NCCCCCc1cc[n]cc1,1.4
CCCc1ncc(N(=O)=O)n1CCNC(=S)OC,1.94
[CH3:5][N:4]1[CH2:3][C@@H:2]([OH:1])[N:8]([C:6]1=[O:7])[C:9]1=[N:10][N:11]=[C:12]([S:17]1)[C:13]([CH3:14])([CH3:15])[CH3:16],1.49
CN1CC(O)N(C1=O)c2nnc(s2)C(C)(C)C,1.49
O=N(=O)c1nccn1CCN2CCCCC2,0.36
c1cnc(N(CC)CC)cc1C(=O)NN,1.12
C=CCN1CCCN(CC=C)C1=S,2.08
OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O,-2.6
CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O,-1.0
CS(=O)CCNC\C(S)=C/C1=CSC(=C1)S(N)(=O)=O,-0.44
CC(C)(C)C1(CC)C(=O)NC(=O)NC1=O,1.38
O=C1N(C)C(=O)NC(=O)C1(CC)CCC,1.65
[CH3:15][CH2:14][C@H:12]([CH3:13])[C:9]1([CH2:10][CH3:11])[C:1](=[O:2])[NH:3][C:4](=[O:5])[NH:6][C:7]1=[O:8],1.69
CCC1(CC(C)C)C(=O)NC(=O)NC1=O,1.69
CCCC1(CCC)C(=O)NC(=O)NC1=O,1.75
C1(=O)NC(=S)NC(=O)C1(CCC)CCC,2.66
CCN(CC)S(=O)(=O)C1=CC=C(N)C=C1,1.52
CC(=O)NC(CC=C)(CC=C)C(=O)N,0.05
N#CCCCCCCCCC#N,1.75
NCCCCCc1cccc[n]1,1.32
NCCCCCc1c[n]ccc1,1.41
CCN(C(C)=O)C1=NC(=O)N(C(C)C)C(=O)N1,0.49
CC(O)C(NC(=O)C(N)CC1=CNC=N1)C(O)=O,-2.23
CC1=C[C@@H]([C@H]2C[C@@H]1C2(C)C)O,3.16
CC(C)OC(=O)NCCn1c(C)ncc1N(=O)=O,0.88
C1(C)(C)C2C(O)C=C(C1C2)C,3.16
OCC(C(CC1C2)C1(C)C)=C2,3.22
CN(C)S(=O)(=O)c1ccc(cc1)OP(=S)(OC)OC,2.23
CC1([C@H]([C@H](C(N1[O])(C)C)C(=O)O)C(=O)O)C,0.46
CCOP(=S)(Oc1ccc(N)cc1)OCC,2.6
CN=C(NCCSCC1=CSC(=N1)N=C(N)N)NC#N,0.68
CN/C(/NCCSCc1c[s]c(N=C(N)N)[n]1)=N\C#N,0.68
CNC(NCCSCC1=CSC(N=C(N)N)=N1)=NC#N,0.68
CC1=C(N=CN1)CSCCNC(=NC)NC#N,0.4
CN=C(NCCSCC1=C(C)N=CN1)NC#N,0.4
CNC(NCCSCC1=C(C)N=CN1)=NC#N,0.4
CN\C(NCCSCC1=C(C)NC=N1)=N\C#N,0.4
CNC(NCCSCC1=C(C)NC=N1)=NC#N,0.4
CN\C(NC#N)=N\CCSCC1=C(C)N=CN1,0.4
[CH3:1][NH:1]\[C:1]([NH:1][CH2:1][CH2:1][S:1][CH2:1][C:1]1=[N:1][CH:1]=[N:1][CH:1]1[CH3:1])=[N:1]\[C:1]#[N:1],0.4
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O,-5.5
NC1=C2N=CN([C@H]3O[C@@H](CO[P@]([O-])(=O)O[P@]([O-])(=O)OP([O-])([O-])=O)[C@H](O)[C@@H]3O)C2=NC=N1,1.64
O=C1N(N)C(SC)=NN=C1C2CCCCC2,2.14
COCCOCN1C=NC2=C1NC(=O)N(C)C2=N,-1.52
CCOCCN1C=NC2=NC(=O)N(C(=C21)N)C,-1.1
N1C(=O)NC(=O)C=C1C(=O)OCCCCC,1.62
CCc1cc(ccc1[N+]([O-])=O)OP(=S)(OC)OC,3.74
COCCCc1ccccc1,2.7
CC(C)(C)c1ccc(O)cc1,3.31
CC1([C@@H]2CC=C([C@H]1C2)C=O)C,2.98
O=CC(C(CC1C2)C1(C)C)=C2,2.98
CCC(C)C1=CC=C(C=C1)O.CNC(=O)O,3.2
COP(=O)(Oc1cc(C)c(c(C)c1)[N+]([O-])=O)OC,2.57
O=P(OC)(OC)Oc1cc(CC)c(N(=O)(=O))cc1,2.19
CCOP(=O)(Oc1ccc(cc1)[N+]([O-])=O)OCC,1.98
COP(=S)(Oc1cc(C)c(c(C)c1)[N+]([O-])=O)OC,3.89
NC1=NC(N)=C2N=CN(C3CC(N=[N+]=N)C(CO)O3)C2=N1,0.24
CN1C(=N)c2c(NC1=O)[n]c[n]2CCOCC,-1.1
C1=NC2=C(NN=C2C(=N1)NN)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,-1.42
NNC1=C2NN=C(C3OC(CO)C(O)C3O)C2=NC=N1,-1.42
NC1=NC(N)=C2N=CN([C@H]3C[C@H](O)[C@@H](CO)O3)C2=N1,-0.52
O1C(CO)C(O)CC1N2c3nc(N)nc(N)c3N=C2,-0.52
Nc1[n]c2c([n]c[n]2[C@H]2CC[C@@H](CO)O2)c(N)[n]1,-0.46
NC1=NC(N)=C2N=CN(C3CCC(CO)O3)C2=N1,-0.46
c1c(NCCOC)nccc1C2=NN=C(N)N2,0.94
COCCNC1=CC(=CC=N1)C1=NC(N)=NN1,0.94
CCCNC1=CC(=CC=N1)C1=NC(N)=NN1,1.61
CC[C@@H](O)CC1=CC=CC=C1,2.02
CCCc1ccc(CO)cc1,2.67
[CH3:9][CH2:8][C@H:7]([CH3:10])[C:5]1=[CH:6][CH:11]=[C:2]([OH:1])[CH:3]=[CH:4]1,3.08
CC[C@@H](C)C1=CC=C(O)C=C1,3.08
[CH3:1][C:2]1=[C:11]([CH3:12])[C:9]([OH:10])=[C:7]([CH3:8])[C:5]([CH3:6])=[C:3]1[OH:4],1.8
CCOc1ccccc1OCC,2.42
CCCCOc1ccc(O)cc1,2.9
CCCCOc1cccc(O)c1,3.03
CCCCc1cc(O)c(O)cc1,2.96
COCc1ccc(COC)cc1,1.28
OCCCCc1ccccc1,2.35
CC(C)C1=CC=C(CO)C=C1,2.49
CC(=C)[C@@H]1CC=C(CC1)C=O,3.13
CC(=C)C1CCC(C=O)=CC1,3.13
CC(C)C1=CC=C(C)C=C1O,3.3
Cc1ccc(cc1O)C(C)C,3.49
CC1=CC[C@H](CC1=O)C(C)=C,2.71
CC1=CC(=O)[C@H]2C[C@@H]1C2(C)C,2.23
CC1=CC(=O)C2CC1C2(C)C,2.23
C1=C(C)C(=O)C2C(C)(C)C2C1,2.42
CCc1cccc(CC)c1O,3.03
CC[C@@H](C)C1=C(O)C=CC=C1,3.27
CCC(C)c1ccccc1O,3.27
c1c(NCCC)nccc1C2=NN=C(N)N2,1.61
NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)C(O)C3O)C2=NC=N1,-1.68
NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1,-3.1
CCN(C)N=Nc1ccccc1C(=O)N,2.59
c1cc(C(=O)N)ccc1N=NN(C)CC,1.69
CCN(C)\N=N\C1=CC=C(C=C1)C(N)=O,1.69
c1cc(OCC)ccc1C=NNC(N)=N,0.24
CCOC1=CC=C(C=C1)/C=N/N=C(N)N,0.24
CCOC1=CC=C(\C=N\NC(N)=N)C=C1,0.24
CNC(=O)C1=CC=CC=C1N=NN(C)C,1.83
CNC(=O)c1ccccc1/N=N/N(C)C,1.83
[Cl-].CN1C=C[N+](CCCCC#N)=C1\C=N\O,-2.8
CN(C)C(=S)NCc1ccccc1,1.59
CC1=CN([C@@H]2C[C@@H](O)[C@H](CO)O2)C(=O)NC1=O,-1.4
CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O,-0.93
CC1=CN(C2CC(O)C(CO)O2)C(=O)NC1=O,-0.93
CS(=O)(=O)CCNCC1=CC2=C(S1)SC(=C2)S(N)(=O)=O,-0.26
CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=S,-0.07
O1C(CO)C(O)CC1N2C(=O)NC(=S)C(C)=C2,-0.07
CC1=CN([C@H]2CC[C@@H](CO)O2)C(=O)NC1=O,-0.6
CC1=CN(C2CCC(CO)O2)C(=O)NC1=O,-0.6
N1C(=O)NC(=O)C=C1C(=O)OCCC(C)C,1.48
C1(=O)NC(=O)NC(=O)C1(CC=C)CC(O)C,-0.05
CCN(C)\N=N\C1=CC=CC=C1C(N)=O,2.59
CN(C)\N=N\C1=CC(NC(C)=O)=CC=C1,1.61
C1CN(C1C(=O)O)CC(CN2C=CN=C2[N+](=O)[O-])O,-2.02
CN(C)N=Nc1cc(NC(=O)C)ccc1,1.61
CC1(C)N\C(OC1(C)C)=N\C1=NC=C(S1)[N+]([O-])=O,2.4
CC1(C)N\C(OC1(C)C)=N/C1=NC=C(S1)[N+]([O-])=O,2.4
N1C(C)(C)C(C)(C)OC1=NC2=NC=C(N(=O)=O)S2,2.4
CC1(C(OC(=N1)NC2=NC=C(S2)[N+](=O)[O-])(C)C)C,2.4
CC1=NNC(C(=O)N2CCCCC2)=C1N(=O)=O,0.79
Cc1[nH]nc(C(=O)N2CCCCC2)c1N(=O)=O,0.79
Cc1[nH]nc(C(=O)NC2CCCC2)c1N(=O)=O,1.24
CC1=NNC(C(=O)NC2CCCC2)=C1N(=O)=O,1.24
CC(O)C[n]1c[n]c2c1C(=O)N(C)C(=O)N2C,-0.77
CC(C)CN1C2=NC=NC2C(=O)N(C)C1=O,1.15
CN1C(=O)N(CC(C)C)c2[n]c[nH]c2C1=O,1.15
CCCCN1C2=C(N=CN2)C(=O)N(C)C1=O,1.29
CN1C(=O)N(CCCC)c2[n]c[nH]c2C1=O,1.29
CCN(CC)\N=N\C1=CC=C(C=C1)N(=O)=O,4.17
c1cc(N(=O)=O)ccc1N=NN(CC)CC,4.17
c1cc(C(=O)N)ccc1N=NN(C)CCO,0.26
CN(CCO)\N=N\C1=CC=C(C=C1)C(N)=O,0.26
NC(=O)c1cc(N=NN(C)C)c(OC)cc1,0.44
COC1=C(C=C(C=C1)C(N)=O)\N=N\N(C)C,0.44
CC(C)CCC(=O)c1ccoc1,2.76
CC1(C)C2CCC1(C)C(=O)C2=O,1.52
CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=O,1.52
CCCCCNC1=NC=NC2=C1N=CN2,2.58
CN(C)C1=CC=C(C=C1)/C=N/N=C(N)N,0.28
CN(C)C1=CC=C(\C=N\NC(N)=N)C=C1,0.28
C=CCN1CCc2c(sc(n2)N)CC1,1.48
CC1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,-2.01
O=C1N=C(N)C(C)=CN1C2OC(CO)C(O)C2O,-2.01
CON(C)C(=O)Nc1ccc(NS(C)(=O)=O)cc1,0.14
C1[C@H]([C@@H]([C@@H](C1N2C=CC(=NC2=O)N)O)O)CO,-2.41
Nc2ccn(C1CC(CO)C(O)C1O)c(=O)n2,-2.41
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CN)O,-2.05
C1(=O)NC(=O)C(C)=CN1C2CC(O)C(CN)O2,-2.05
CCOC(=O)CCCn1cc(nc1C)N(=O)=O,0.58
CN(C)\N=N\C1=CC=C(C=C1)S(=O)(=O)CCO,1.15
CN(C)N=Nc1ccc(cc1)S(=O)(=O)CCO,1.15
C1=NC=CN1CC(O)CN2CCC2C(=O)O,-2.02
[Cl-].CCCC(=O)OC[N+]1=C(\C=N\O)N(C)C=C1,-1.53
[Cl-].CN1C=C[N+](COCC(C)=C)=C1\C=N\O,-1.83
[Cl-].CC(OC[N+]1=C(\C=N\O)N(C)C=C1)C=C,-1.9
[Cl-].C\C=C\COC[N+]1=C(\C=N\O)N(C)C=C1,-1.54
[Cl-].CN1C=C[N+](COCCC=C)=C1\C=N\O,-1.84
c1cc(N(C)C)ccc1C=NNC(N)=N,0.28
CCCCCNC1=NC=NC2=C1NC=N2,2.58
[Cl-].CN1C=C[N+](COC2CCC2)=C1\C=N\O,-2.1
CCCCCN1C=NC2=C1NC=NC2=N,1.79
CCOCCN1C=NC2=C(N(C(=O)N=C21)C)N,-0.4
CN1C(=O)Nc2n(CCOCC)cnc2C1=N,-0.4
OCCCCCNC1=C2N=CN=C2N=CN1,0.72
OCCCCCNC1=NC=NC2=C1N=CN2,0.72
CC(CO)CCNC1=NC=NC2=C1NC=N2,1.16
CC(CO)CCNC1=NC=NC2=C1N=CN2,1.16
C=CCN(CC=C)c1cc(N)[n+]([O-])c(N)[n]1,1.6
C=CCN(CC=C)C1=CC(=N)N([C](N1)N)[O-],1.6
CCC[C@H](CO)N1C=NC2=C1NC=NC2=N,0.66
n1cnc2n(C(CO)CCC)cnc2c1N,0.66
CCOCCCNC1=C2N=CN=C2N=CN1,1.15
CCOCCCNC1=NC=NC2=C1N=CN2,1.15
C1=CC=C(C=C1)CCN=C(N)N=C(N)N,-0.83
NC(=N)NC(=N)NCCC1=CC=CC=C1,-0.83
CC(C)CCNC1=NC=NC2=C1NC=N2,2.51
CC(C)CCNC1=NC=NC2=C1N=CN2,2.51
n1cnc2n(CCCCC)cnc2c1N,1.79
[Cl-].CCCN1C=C[N+](CC(C)=O)=C1\C=N\O,-2.22
CC(C)Cc1cc(cc[n]1)C(=O)NN,1.02
CC1(C)C2CC(=O)C1(C)CC2=O,1.52
[Br-].C[N+](C)(C)CC1=CC(I)=CC=C1,-1.51
[Cl-].CN(CCOC[N+]1=C(\C=N\O)N(C)C=C1)S(=O)(=O)C(F)(F)F,-1.47
[Cl-].CCC(C[N+]1=C(\C=N\O)N(C)C=C1)NS(=O)(=O)C(F)(F)F,-0.42
[Cl-].CCN(CC[N+]1=C(\C=N\O)N(C)C=C1)S(=O)(=O)C(F)(F)F,-1.03
[Cl-].CN(CCC[N+]1=C(\C=N\O)N(C)C=C1)S(=O)(=O)C(F)(F)F,-1.37
C[N+](C)(C)CC1=CC(Cl)=CC=C1,-1.81
[Br-].C[N+](C)(C)Cc1cccc(Cl)c1,-1.81
N1C(=O)N(OCCC)C(=O)C(Br)=C1CCC,1.73
N1C(=O)N(OCCCCC)C(=O)C(Br)=C1C,1.69
[Br-].C[N+](C)(C)CC1=CC(Br)=CC=C1,-1.81
Oc1c(OC)c(OC)c(O)c(OC)c1OC,0.39
S1CCSC1=C(C(=O)OCC)C(=O)OCC,2.45
Oc1c(OC)c(OC)c(O)c(C)c1C,1.6
CC1CC(C)C(=C(C1)C(=O)O)C(=O)O,1.53
O1C=C(O)C(=O)C=C1COCCCC,0.78
[CH3:1][C:2]1=[C:7]([O:8][CH2:9][C@H:10]([OH:11])[CH2:12][OH:13])[CH:6]=[CH:5][CH:4]=[CH:3]1,1.41
Cc1ccccc1OCC(O)CO,1.41
CC1=CC(=O)C(O)=C(CCCC)O1,1.92
COC(OC)(OC)c1ccccc1,2.27
[Br-].C[N+](C)(C)CC1=CC(F)=CC=C1,-2.2
Cl.NCCCCC1=CC=CC=C1,-0.7
CN\C(NCC1=CC=CC=C1)=N/C,0.49
CC(C)(N)CC1=CC=CC=C1,1.9
C[N+](C)(C)CC1=CC(=CC=C1)[N+]([O-])=O,-2.66
CC(C)(C)[N+](=O)C=C1C=CN(O)C=C1,-1.05
[Br-].C[N+](C)(C)Cc1cc(ccc1)[N+]([O-])=O,-2.66
NCCCCc1ccccc1,2.4
CNCC(C)C1=CC=CC=C1,2.28
CC(C)NCc1ccccc1,1.83
CN[C@H](C)CC1=CC=CC=C1,2.07
CN[C@@H](C)CC1=CC=CC=C1,2.07
[CH3:3][C@@H:2]([NH2:1])[CH2:4][CH2:5][C:6]1=[CH:11][CH:10]=[CH:9][CH:8]=[CH:7]1,2.12
c1ccccc1CCC(N)C,2.12
Cc1cccc(C)c1CCN,2.38
CCNCc1ccc(C)cc1,2.38
CCN(CC)c1ccccc1,3.31
CCCCNc1ccccc1,3.58
CCCCCc1cc[n]cc1,3.75
NC(Cc1ccccc1)CC,2.28
CN(C)CCc1ccccc1,2.38
CC(C)(C)c1ccc(N)cc1,2.7
CCCOC(=O)c1cc(O)c(O)c(O)c1,1.8
CCCOC(=O)C(=C1SC=CS1)C(=O)OC,2.72
CC1(C)OC(=O)c2ccccc12,1.73
CC(=O)C=Cc1ccc(O)cc1,1.86
CC(=Cc1ccccc1)C(O)=O,2.6
C\C(=C\C1=CC=CC=C1)C(O)=O,2.6
C\C(=C/C1=CC=CC=C1)C(O)=O,2.6
CC(=O)c1cc(ccc1)C(C)=O,1.43
CC(=O)c1ccc(cc1)C(C)=O,1.34
[CH3:4][O:3][C:2](=[O:1])\[CH:5]=[CH:6]/[C:7]1=[CH:12][CH:11]=[CH:10][CH:9]=[CH:8]1,2.62
COC(=O)\C=C\C1=CC=CC=C1,2.62
COC(=O)C=Cc1ccccc1,2.62
[CH3:11][C:2](=[O:1])\[CH:3]=[CH:4]\[C:5]1=[CH:10][CH:9]=[CH:8][CH:7]=[CH:6]1,2.07
Cc1ccc(cc1)-c1[n]oc(C)[n]1,2.74
CC(O)(C#C)C1=CC=CC=C1,1.7
CN1C(C=CC2=NC(N)=NC=C2)=NC=C1N(=O)=O,0.85
[CH3:18][N:17]1[C:10](\[CH:9]=[CH:8]/[C:7]2=[N:1][C:2]([NH2:3])=[N:4][CH:5]=[CH:6]2)=[N:11][CH:12]=[C:13]1[N:14](=[O:15])=[O:16],0.85
C[n]1c(c[n]c1/C=C/c1cc[n]c(N)[n]1)[N+]([O-])=O,0.85
O=C1N(N)C(SC)=NN=C1c2ccccc2,1.66
C1=Nc2c(O)ncnc2N1C(C=O)OC(C=O)CO,-2.11
CNC(=O)C1=CC(N2CC2)=C(C=C1N(=O)=O)N(=O)=O,0.44
CC(=O)\C=C\C1=CC=C(O)C=C1,1.86
Oc1c(C=CC(=O)C)cccc1,2.19
CC(=O)\C=C\C1=C(O)C=CC=C1,2.19
CC(=O)\C=C(/O)C1=CC=CC=C1,2.52
CC(=O)c1cc(ccc1)OCC(O)=O,0.98
CC(=O)c1ccc(cc1)OCC(O)=O,0.87
CC(=O)Oc1ccccc1C(=O)OC,1.46
CCC(=O)Oc1ccccc1C(=O)O,1.67
COc1cc(C=CC(O)=O)ccc1O,1.51
COC1=CC(\C=C\C(O)=O)=CC=C1O,1.51
COC(=O)c1ccc(cc1)C(=O)OC,2.25
OC(=O)CCC(=O)c1ccccc1,1.3
OC(=O)C1CCc2ccccc2O1,1.9
CC(=O)c1ccc(cc1)OC(C)=O,1.29
COC1=CC=CC=C1/C=C\C(=O)O,1.81
COc1ccc(cc1)C=CC(O)=O,2.68
[CH3:11][O:10][C:9]1=[CH:12][CH:13]=[C:6](\[CH:5]=[CH:4]/[C:2]([OH:3])=[O:1])[CH:7]=[CH:8]1,2.68
COC1=CC=C(\C=C\C(O)=O)C=C1,2.68
c1c(OC)cccc1C=CC(=O)O,2.37
COC1=CC(\C=C\C(O)=O)=CC=C1,2.37
COC(=O)\C=C\OC1=CC=CC=C1,2.68
c1ccccc1OC=CC(=O)OC,2.68
CC1(C)Oc2c(O)cccc2C1=O,1.87
c1cc(N(=O)=O)ccc1OCCN2C=CN=N2,1.19
CC(=O)Nc2nn(=O)c1cc(C)ccc1n2=O,-0.4
Nc2nn(=O)c1cc(OCC=C)ccc1n2=O,0.76
CC1=C(C2=C(C=CC=C2)N(O)C1)[N+]([O-])=O,1.06
c1ccccc1CC2C(=O)NC(=O)N2,0.6
c1ccccc1CN2C(=O)NC(=O)C2,0.76
O=C1C=C(C(=O)C=C1N1CC1)N1CC1,0.18
c1ccccc1CN2C(=O)CNC2=O,0.82
NC(=O)C(=Cc1ccccc1)C(N)=O,-0.13
CC1=NON(=O)=C1Cc2ccccc2,2.22
CC1=N(=O)ON=C1Cc2ccccc2,2.08
Cc1cc2NC(=O)C(=O)Nc2cc1C,1.34
COc1[n][n]c(OC)c2ccccc21,2.22
CN(C)C(=O)Oc1ccc(C#N)cc1,1.21
CN(C)C(=O)Oc1cccc(C#N)c1,1.23
CN1CC(=O)N(c2ccccc2)C1=O,0.14
CN1c2ccccc2N(C)C(=O)C1=O,0.08
N1C(=O)NC(=O)C1(C)c2ccccc2,1.02
NC(=O)CC1=CNC2=CC=CC=C12,0.75
CC(=O)c1ccccc1NCC#N,1.58
CC1=NOC(N)=C1C1=CC=CC=C1,2.02
CC1C(=O)N2C=CC=CC2=NC=1C,1.0
C1=C(C)N2C(=O)C(C)=CN=C2C=C1,1.26
c1c(N(C)C)cc2C(=O)N(O)C(=O)c2c1,1.27
c1cc2NC(CCC(=O)O)=NS(=O)(=O)c2cc1,-0.18
NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=NC=N1,-0.24
c1(C)cc2NC(SCC(=O)O)=NS(=O)(=O)c2cc1,0.7
c1cc(C(#N))ccc1NC(=O)NNC(=O)C,0.38
Cn1c(cnc1c2ccc(N)cc2)N(=O)=O,1.06
c1ccc2oc(N(N)CCC(#N))nc2c1,0.9
CC1=NN=C(C(=O)N1N)c1ccccc1,0.83
S1C(C)=NN=C1SCc2ccccc2,2.35
C(SSC1=NC=CN1)C1=CC=CC=C1,3.05
s1c(C(#N))cc(C(#N))c1S(=O)CCCC,2.64
Oc1ccc(CN2C=CNC2=S)cc1,1.02
O=C(CCCN=C=S)c1cccnc1,1.79
O1C(C)=NN=C1SCc2ccccc2,1.74
c1ccc2nc(S(=O)CC)cnc2c1,2.29
Oc2ccc1OCN(CCON(=O)=O)C(=O)c1c2,1.63
Oc2ccc1C(=O)N(CCON(=O)=O)COc1c2,1.63
c1(OC)cc2NC(SCC(=O)O)=NS(=O)(=O)c2cc1,0.37
OC(=O)CNC(=O)C1=CC=C(C[N+]([O-])=O)C=C1,0.98
[O-][N+](=O)OCCN1COc2ccccc2C1=O,1.85
O=C2Oc1ccccc1CN2CCON(=O)=O,1.82
c1cc(N(=O)(=O))ccc1C(=O)NCC(=O)OC,0.98
c1cc2NC(SCCC(=O)O)=NS(=O)(=O)c2cc1,0.66
CC(=O)c1ccccc1OCC(O)=O,1.25
C=C(Br)CC1(CC=C)C(=O)NC(=O)NC1=O,1.37
O1C(CO)CCC1N2c3ncnc(Br)c3N=C2,0.35
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)N=[N+]=[N-])N=[N+]=[N-])N,0.8
Nc1ncnc2n(cnc12)C3OC(CO)C(N=N#N)C3N=N#N,0.8
N#CCCCc1ccccc1,2.21
Cc1cc2ccccc2[n]1C,2.82
Cc1c2ccccc2[nH]c1C,3.05
OC[C@@H]1CC[C@@H](O1)[n]1c[n]c2c(I)[n]c[n]c12,0.53
OCC1CCC(O1)N1C=NC2=C(I)N=CN=C12,0.53
CNC(=O)N(C)C(=O)Nc1cc(N(=O)=O)ccc1F,2.3
OCC1CC(F)C(O1)[n]1c[n]c2c[n](=O)c[n]c12,-1.38
C1[C@H](O[C@H]([C@H]1F)N2C=NC3=C2N=CNC3=O)CO,-1.21
OC[C@@H]1C[C@H](F)[C@@H](O1)[n]1c[n]c2c1NC=NC2=O,-1.21
OCC1CC(F)C(O1)N1C=NC2=C(O)N=CN=C12,-1.21
OCC1CC(F)C(O1)N1C=NC2=C1N=CNC2=O,-1.21
OCC1CC(F)C(O1)N1C=NC2=C1NC=NC2=O,-1.21
OC[C@@H]1CC[C@@H](O1)[n]1c[n]c2c(F)[n]c[n]c12,0.0
OCC1CCC(O1)N1C=NC2=C(F)N=CN=C12,0.0
OC[C@@H]1C[C@H](F)[C@@H](O1)[n]1c[n]c2c[n]c[n]c12,-0.4
OCC1CC(F)C(O1)N1C=NC2=CN=CN=C12,-0.4
CC(=O)OCN1C=C(F)C(=O)N(COC(C)=O)C1=O,-0.37
CC1=C(N)NN=C1C1=CC=CC=C1,1.65
NC(=O)c1ccc(N=NN(C)CC(F)(F)F)cc1,1.86
COc1ccc(C[n]2c[n]c[n]2)cc1,1.1
c1cc(N(=O)=O)ccc1OCC2CN=C(N)O2,1.17
c1c(N(=O)=O)cccc1OCC2CN=C(N)O2,1.23
NC2=NCC(COc1ccccc1N(=O)=O)O2,0.8
CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1,0.89
n1c(C)c(N(=O)(=O))c(C)c(C(#N))c1S(=O)CC,2.44
COC1=CC=C(C=C1OC)C1=NN=C(N)S1,2.34
c1ccc2nnn(CCCC(=O)O)c2c1,0.01
OC(=O)CCC[n]1[n]c2ccccc2[n]1,0.6
c1cc2N=NN(C(C)CC(=O)O)c2cc1,-0.2
CC(CC(O)=O)N1N=C2C=CC=CC2=N1,0.34
c1cc2N=NN(CC(=O)OCC)c2cc1,1.3
C1=CC2=NN(CC(=O)OCC)N=C2C=C1,1.85
CN(C(=O)NC1=CC=C(C=C1)C#N)OC,1.33
CON(C)C(=O)Nc1cccc(C#N)c1,1.33
CC(C)(C(O)=O)[n]1[n][n]c2ccccc12,-0.2
C1=CC2=NN(C(C)(C)C(=O)O)N=C2C=C1,0.64
Nc1[n][n]c(CCc2ccccc2)o1,1.19
COC1=CC=C(C=C1)C1=CC(N)=NN1,1.42
CNC(=O)N(C)C(=O)Nc1cc(I)ccc1F,3.58
CN(CC(F)(F)F)\N=N\C1=CC=C(C=C1)C(N)=O,1.86
OC[C@@H]1CC[C@@H](O1)N1C=NC2=C(Br)N=CN=C12,0.35
Nc1nc(Cl)c2ncn(C3OC(CO)CC3F)c2n1,0.28
C1(C2(C(CC1C(C2Cl)Cl)(Cl)Cl)CCl)(CCl)CCl,5.23
CC12CC(Cl)(Cl)C(CC1(Cl)Cl)C2(CCl)C(Cl)Cl,5.49
ClC1(Cl)C2(C(Cl)Cl)CC(Cl)(Cl)C(C2(C)CCl)C1,5.49
CC(C)c1c(Cl)cc(C)c(Cl)c1Cl,6.2
Cc1c(Cl)c(Cl)c(cc1Cl)C(C)C,6.2
CN(C)OC(=O)COC1=C(Cl)C=C(Cl)C=C1,0.65
CC(C)C(=O)Nc1cc(Cl)c(Cl)cc1,3.72
CCCC(=O)Nc1cc(Cl)c(Cl)cc1,3.77
COC1=CC(Cl)=C(N=C2NCCN2)C(Cl)=C1,1.6
COc1cc(Cl)c(NC2NCCN=2)c(Cl)c1,1.6
Cc1cc(Cl)c(N=C2NCCN2)c(Cl)c1,1.92
CC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1,1.92
CC1=C(N=C2NCCN2)C(Cl)=CC(Cl)=C1,2.38
Cc1cc(Cl)cc(Cl)c1NC1NCCN=1,2.38
CC1=C(N=C2NCCN2)C(Cl)=C(Cl)C=C1,2.35
Cc1ccc(Cl)c(Cl)c1NC1NCCN=1,2.35
Nc1[n]c[n]c2c1[n]c(Br)[n]2C1OC2COP(O)(=O)OC2C1O,-2.27
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=C(N=C43)Br)N)O)OP(=O)(O1)O,-2.27
[Cl:11][CH2:10][C:9]1([CH2:12][Cl:13])[C@@H:8]2[CH2:14][C:15]([Cl:16])([Cl:17])[C@@:3]1([CH2:2][Cl:1])[C@@H:4]([Cl:5])[C@@H:6]2[Cl:7],5.81
[H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=C(Cl)N=C12,0.0
OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C(=O)NC1=O)C(F)(F)F,-0.46
c1cc(Cl)ccc1OCC2CN=C(N)O2,2.0
OCC1OC(CC1O)N1C=C(C(=O)NC1=O)C(F)(F)F,-0.46
CON(C)C(=O)Nc1cc(ccc1)C(F)(F)F,2.64
CN(C)C(=O)Nc1cc(ccc1)C(F)(F)F,2.42
CNC(=O)N(C)C(=O)Nc1cc(F)ccc1F,2.4
[H:12][C@@:10]([CH3:11])([O:9][C:8]1=[C:2]([CH3:1])[CH:3]=[C:4]([Cl:5])[CH:6]=[CH:7]1)[C:13]([OH:15])=[O:14],3.13
CCCOC(=O)c1ccccc1Cl,3.45
OC[C@@H]1CC[C@@H](O1)[n]1c[n]c2c(Cl)[n]c[n]c12,0.24
OCC1CCC(O1)N1C=NC2=C(Cl)N=CN=C12,0.24
ClC1=CC=C(CN2CCN\C2=C/N(=O)=O)C=N1,-0.19
Clc1ccc(CN2CCNC2=CN(=O)=O)cn1,-0.19
CN(CC1=CC=C(Cl)N=C1)C(C)=NC#N,0.8
c1c(Cl)cc2N=C(CSCC)NS(=O)(=O)c2c1,2.26
CCSCC1=NS(=O)(=O)C2=C(N1)C=C(C=C2)Cl,2.26
c1c(Cl)cc2N=C(C(C)C)NS(=O)(=O)c2c1,2.0
CC(C)C1=NS(=O)(=O)C2=C(N1)C=C(C=C2)Cl,2.0
c1c(Cl)cc2N=C(CCC)NS(=O)(=O)c2c1,2.04
CCCC1=NS(=O)(=O)C2=C(N1)C=C(C=C2)Cl,2.04
Clc1ccccc1OCC2CN=C(N)O2,1.77
NC2=NCC(COc1cccc(Cl)c1)O2,2.09
CC1=CC(=O)n2c(C)cccc2=N1,1.05
CCOc1cc2[n]cc[n]c2cc1,2.22
CC1C(=O)C(OC)=C(OC)C(=O)C=1C,1.26
CCCOC(=O)CCC(=O)O[Pt]1(Cl)(Cl)(NCCN1)OC(=O)CCC(=O)OCCC,0.7
NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O,-3.03
Cl[Pt]1(Cl)(N[C@@H]2CCCC[C@H]2N1)(OC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1,1.114
N[Pt](N)(Cl)(Cl)(OC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1,1.01
CCCCCCC(=O)O[Pt]1(Cl)(Cl)(N[C@@H]2CCCC[C@H]2N1)OC(=O)CCCCCC,2.58
CCCCCCC(=O)O[Pt]1(N)(N)(OC(=O)CCCCCC)OCC(=O)O1,1.359
[O-][N+](=O)O[Pt](NC1CCCCCC1)(NC1CCCCCC1)O[N+]([O-])=O,-0.35
CCCNC(=O)CCC(=O)O[Pt]1(Cl)(Cl)(NCCN1)OC(=O)CCC(=O)NCCC,-0.43
CCCOC(=O)CCC(=O)O[Pt]1(N)(N)(OC(=O)CCC(=O)OCCC)OC(=O)C2(CCC2)C(=O)O1,0.95
CCOC(=O)CCCC(=O)O[Pt]1(Cl)(Cl)(NCCN1)OC(=O)CCCC(=O)OCC,0.24
CNC(=O)C1=Cc2ccccc2N1,1.9
CCN[Pt](Cl)(Cl)(NCC)(OC(=O)CCC(=O)OC(C)C)OC(=O)CCC(=O)OC(C)C,1.3
CCCOC(=O)CCC(=O)O[Pt](Cl)(Cl)(NCC)(NCC)OC(=O)CCC(=O)OCCC,1.44
O=C1O[Pt]23(NCCN2)(OC(=O)C11CCC1)OC(=O)C1(CCC1)C(=O)O3,-0.66
[O-][N+](=O)O[Pt](NC1CCCCC1)(NC1CCCCC1)O[N+]([O-])=O,-0.91
Cl[Pt](Cl)(NC1CCCCC1)NC1CCCCC1,0.63
CCCCOC(=O)CCC(=O)O[Pt]1(Cl)(Cl)(NCCN1)OC(=O)CCC(=O)OCCCC,1.69
Cl[Pt]1(Cl)(N[C@@H]2CCCC[C@H]2N1)(OC(=O)CC1=CC=CC=C1)OC(=O)CC1=CC=CC=C1,0.925
Cl[Pt]1(Cl)(N[C@@H]2CCCC[C@H]2N1)(OC(=O)CCC1=CC=CC=C1)OC(=O)CCC1=CC=CC=C1,0.479
OS(O)(=O)=O.CC(N)CC1=CC=CC=C1.CC(N)CC1=CC=CC=C1,1.76
ClC1=CC=C2C=CC=CC2=C1.ClC1=CC=C2C=CC=CC2=C1.ClC1=C2C=CC=CC2=CC=C1,4.08
N[Pt](N)(O[N+]([O-])=O)O[N+]([O-])=O,-3.36
CN[Pt](NC)(O[N+]([O-])=O)O[N+]([O-])=O,-3.28
CN[Pt](O)(O)(Cl)(Cl)NC,-2.751
N[Pt]1(N)(OC(=O)CCC(=O)NC2CCCC2)(OC(=O)CCC(=O)NC2CCCC2)OC(=O)C2(CCC2)C(=O)O1,0.77
Cl[Pt]1(Cl)(NCCN1)(OC(=O)CCC(=O)NC1CCCC1)OC(=O)CCC(=O)NC1CCCC1,0.61
N[Pt]1(N)(OC(=O)CCC(=O)NC2CCCC2)(OC(=O)CCC(=O)NC2CCCC2)OCC(=O)O1,-0.39
CCN[Pt](Cl)(Cl)(NCC)(OC(=O)CCC(=O)NC1CCCC1)OC(=O)CCC(=O)NC1CCCC1,1.21
O[Pt](O)(Cl)(Cl)(NC1CCCCC1)NC1CCCCC1,0.571
OCCNC(=O)CCC(=O)O[Pt]1(Cl)(Cl)(NCCN1)OC(=O)CCC(=O)NCCO,-1.45
CCOC(=O)CCC(=O)O[Pt]1(Cl)(Cl)(NCCN1)OC(=O)CCC(=O)OCC,-0.32
[O-][N+](=O)O[Pt](NC1CCC1)(NC1CCC1)O[N+]([O-])=O,-1.71
O[Pt](O)(Cl)(Cl)(NC1CCC1)NC1CCC1,-0.537
O.CC(C)(O)C(Cl)(Cl)Cl.CC(C)(O)C(Cl)(Cl)Cl,2.03
N[Pt](N)(Cl)(Cl)(OC(=O)CCC(O)=O)OC(=O)CCC(O)=O,-1.858
CCN[Pt](Cl)(Cl)(NCC)(OC(=O)CCC(O)=O)OC(=O)CCC(O)=O,-0.7
CC(C)N[Pt](O)(O)(Cl)(Cl)NC(C)C,-1.265
CCC(=O)O[Pt]1(N)(N)(OC(=O)CC)OCC(=O)O1,-1.638
CCC(=O)O[Pt](N)(N)(Cl)(Cl)OC(=O)CC,-1.6
OCCN[Pt](Cl)(Cl)NCCO,-2.223
OS(O)(=O)=O.O=C1C[C@@H]2OCC=C3CN4CC[C@@]56[C@@H]4C[C@@H]3[C@@H]2[C@@H]5N1C1=CC=CC=C61.O=C1C[C@@H]2OCC=C3CN4CC[C@@]56[C@@H]4C[C@@H]3[C@@H]2[C@@H]5N1C1=CC=CC=C61,1.93
CCCC(=O)O[Pt]1(N)(N)(OC(=O)CCC)OCC(=O)O1,-1.076
CCOC(=O)CCC(=O)O[Pt]1(N)(N)(OC(=O)CCC(=O)OCC)OCC(=O)O1,-1.24
CCOC(=O)CCC(=O)O[Pt](N)(N)(Cl)(Cl)OC(=O)CCC(=O)OCC,-0.36
CCOC(=O)CCC(=O)O[Pt](Cl)(Cl)(NC(C)C)(NC(C)C)OC(=O)CCC(=O)OCC,1.3
CCN[Pt](Cl)(Cl)(NCC)(OC(=O)CCC(=O)OCC)OC(=O)CCC(=O)OCC,0.64
COC(=O)CCC(=O)O[Pt]1(Cl)(Cl)(NCCN1)OC(=O)CCC(=O)OC,-0.81
CCN[Pt](Cl)(Cl)(NCC)(OC(=O)CCC(=O)OC)OC(=O)CCC(=O)OC,-0.12
CCCCC(=O)O[Pt]1(N)(N)(OC(=O)CCCC)OCC(=O)O1,-0.381
[O-][N+](=O)O[Pt](NC1CCCC1)(NC1CCCC1)O[N+]([O-])=O,-1.14
O[Pt](O)(Cl)(Cl)(NC1CCCC1)NC1CCCC1,-0.232
C1CC(C1)N.C1CC(C1)N.[Cl-].[Cl-].[Pt+2],0.36
Clc1ccncc1CN2CCNC2=NC#N,0.77
CC(=O)NC1=C(Cl)C=C2C(NC(C)=NS2(=O)=O)=C1,0.53
ClC1=CC=C(CN2CCS\C2=C/N(=O)=O)C=N1,0.65
Clc1ccc(CN2CCSC2=CN(=O)=O)cn1,0.65
C1[C@H](O[C@H]([C@H]1F)N2C=NC3=C2N=CN=C3Cl)CO,0.32
O1C(CO)CC(F)C1N2c3ncnc(Cl)c3N=C2,0.32
[Cl:11][CH2:10][C@@:9]1([CH:12]([Cl:13])[Cl:14])[C@H:8]2[CH2:7][C@H:5]([Cl:6])[C@@:4]1([CH2:18][C:15]2([Cl:16])[Cl:17])[CH:2]([Cl:1])[Cl:3],5.76
ClCC1(C(Cl)Cl)C2CC(Cl)C1(CC2(Cl)Cl)C(Cl)Cl,5.75
[Cl:12][CH2:11][C:10]1([CH2:13][Cl:14])[C@@H:9]2[CH2:8][C:5]([Cl:6])([Cl:7])[C@:4]1([CH2:18][C:15]2([Cl:16])[Cl:17])[CH:2]([Cl:1])[Cl:3],5.76
ClC1(Cl)C2(C(Cl)Cl)CC(Cl)(Cl)C(C2(CCl)CCl)C1,5.79
[Cl:12][CH2:11][C@@:10]1([CH:13]([Cl:14])[Cl:15])[C@H:9]2[C@H:16]([Cl:17])[CH2:18][C@:4]1([CH:2]([Cl:1])[Cl:3])[C@H:5]([Cl:6])[C@H:7]2[Cl:8],5.15
ClCC1(C(Cl)Cl)C2C(Cl)CC1(C(Cl)Cl)C(Cl)C2Cl,5.19
C(C1(C2[C@@H]([C@H](C1([C@@H]([C@H]2Cl)Cl)C(Cl)Cl)Cl)Cl)CCl)Cl,5.57
[Cl:12][CH2:11][C:10]1([CH2:13][Cl:14])[C@H:9]2[C@H:15]([Cl:16])[C@@H:17]([Cl:18])[C@:4]1([CH:2]([Cl:1])[Cl:3])[C@H:5]([Cl:6])[C@H:7]2[Cl:8],5.52
ClCC1(CCl)C2C(Cl)C(Cl)C1(C(Cl)Cl)C(Cl)C2Cl,5.57
ClCC1(CCl)C2C(Cl)C(Cl)C1(CCl)C(Cl)(Cl)C2Cl,5.74
[CH3:11][C@:10]1([CH:12]([Cl:13])[Cl:14])[C@H:9]2[C@@H:7]([Cl:8])[C@H:5]([Cl:6])[C@:4]1([CH:2]([Cl:1])[Cl:3])[C@@H:17]([Cl:18])[C@H:15]2[Cl:16],5.51
C12C(Cl)C(Cl)C(C(C1Cl)Cl)(C(Cl)Cl)C2(C)C(Cl)Cl,5.52
[CH3:11][C@@:10]1([CH:12]([Cl:13])[Cl:14])[C@@H:9]2[CH2:8][C:5]([Cl:6])([Cl:7])[C@:4]1([CH2:18][C:15]2([Cl:16])[Cl:17])[CH:2]([Cl:1])[Cl:3],5.92
CC1(C(Cl)Cl)C2CC(Cl)(Cl)C1(CC2(Cl)Cl)C(Cl)Cl,5.9
Clc1c(NC(=O)C)cc2N=C(C)NS(=O)(=O)c2c1,0.53
ClC1=CC=NC=C1CN1CCN\C1=N/C#N,0.77
ClCC1(CCl)C2CC(\C1=C/Cl)C(Cl)(Cl)C2Cl,5.2
Clc1ccc(CN2CCNC2=NC#N)cn1,0.77
CNC(=O)c1c[nH]c2ccccc12,1.25
Nc1cc2ccccc2cc1N,1.54
Nc1cccc2c1cccc2N,0.89
Cc1cc2[n]cc[n]c2cc1C,2.29
C(c1ccccc1)[n]1ccc[n]1,1.78
C(N1C=CN=C1)C1=CC=CC=C1,1.6
C[N+]1=CC=CC2=CC=CC=C12,-2.64
[I-].C[N+]1=CC=CC2=CC=CC=C12,-2.71
[I-].C[N+]1=CC=C2C=CC=CC2=C1,-2.75
[Br-].C[n+]1cccc2ccccc12,-2.64
OCC1CC(F)C(O1)n2cnc3c(I)ncnc23,0.63
CCCNc1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O,3.65
CC(=O)NNC(=O)Nc1cc(ccc1)C(F)(F)F,1.59
N1CCNC1=Nc2ccccc2C(F)(F)F,1.42
FC(F)(F)C1=CC=CC=C1NC1=NCCN1,1.42
NC1CCN(N=1)c1cc(ccc1)C(F)(F)F,2.56
NN1C(COC2=CC=CC=C2)=NN=C1SC(F)F,1.85
OCC1CC(F)C(O1)n2cnc3c(F)ncnc23,0.06
ClC1=CC=C(CN2CCN\C2=N/C#N)C=N1,0.77
ClCC1(CCl)C2CC(\C1=C\Cl)C(Cl)(Cl)C2Cl,5.2
ClC1(Cl)C(C2)C(=CCl)C(CCl)(CCl)C2C1Cl,5.2
CC1=CC=C(O)C=C1.CC1=CC(O)=CC=C1.CC1=CC=CC=C1O,1.95
ClCC1(C(Cl)Cl)C2CC(C(Cl)C2Cl)\C1=C\Cl,5.45
ClCC1(C(Cl)Cl)C2CC(C(Cl)C2Cl)\C1=C/Cl,5.45
ClC1C(C2)C(=CCl)C(CCl)(C(Cl)Cl)C2C1Cl,5.45
ClCC1(CCl)C2C(Cl)C(Cl)C(C2Cl)\C1=C\Cl,5.35
ClCC1(CCl)C2C(Cl)C(Cl)C(C2Cl)\C1=C/Cl,5.35
ClC1C(C2Cl)C(=CCl)C(CCl)(CCl)C2C1Cl,5.35
Cc1c(Cl)c(Cl)c(C(C)C)c(Cl)c1Cl,6.8
COP(=O)(O/C(=C\Cl)/c1ccc(Cl)cc1Cl)OC,3.13
COP(=O)(OC)O\C(=C\Cl)C1=CC=C(Cl)C=C1Cl,3.13
COP(=O)(OC)OC(=CCl)C1=CC=C(Cl)C=C1Cl,3.13
OC(=O)CCCOc1ccc(Cl)cc1Cl,3.53
BrCC(=O)Oc1ccc(NC(=O)C)cc1,1.08
n1c(N)nc(N)nc1c2cc(Br)ccc2OC,1.53
OCC1CC(F)C(O1)n2cnc3c(Br)ncnc23,0.44
C=CC1=CC=CC=C1C=C,5.43
C=CC1=CC(C=C)=CC=C1,4.15
C=CC1=CC=C(C=C)C=C1,4.18
O=C1C2(Cl)C3(Cl)C4(Cl)C2(Cl)C2(Cl)C(Cl)(C3(Cl)C21Cl)C4(Cl)Cl,5.41
CCC(NC1=CC=C(C=C1N(=O)=O)N(=O)=O)C(O)=O,2.88
CNC(=O)N(C)c1[n]c2ccccc2[s]1,2.64
C1CN(CCO1)C1=NC=NC2=C1C=CS2,1.65
NC(=O)c1ccccc1N=NN2CCC2,2.91
O=N(=O)C=C1NCCN1Cc2cccnc2,-1.02
n1ccc(OC)nc1n2nc(C)cc2OC,1.01
Cc1cc(OC)[n]([n]1)-c1cc([n]c[n]1)OC,1.53
CN1C(C)=CC(=O)N1c2ncnc(OC)c2,0.3
CN(N=Nc1ccc(cc1)C(=O)N)C(=O)C,1.37
CN(\N=N\C1=CC=C(C=C1)C(N)=O)C(C)=O,1.37
O=C1C=C(C)NN1c2nc(OC)nc(C)c2,1.03
n1c(C)nc(OC)cc1N2C(=O)C=C(C)N2,0.72
CCOC(=O)NC1=CC2=NN(C)N=C2C=C1,1.83
NC(=O)C1=CC=CC=C1\N=N\N1CCC1,2.91
C1=Cc2ncnc(N3CCOCC3)c2S1,1.65
c1ccc2nnn(CCCC(=O)N)c2c1,0.37
NC(=O)CCC[n]1[n]c2ccccc2[n]1,0.78
CC(CC(N)=O)N1N=NC2=C1C=CC=C2,0.75
CC(CC(N)=O)N1N=C2C=CC=CC2=N1,1.0
n1c(C)nc(C)cc1N2C(=O)C=C(C)N2,0.89
CC1=CC(=O)N(N1)C1=NC(C)=CC(C)=N1,0.72
C1=CC2=NN(C(CC)C(=O)N)N=C2C=C1,1.25
c1cc2N=NN(C(CC)C(=O)N)c2cc1,0.88
O=N(=O)\C=C1/NCCN1CC1=CC=CN=C1,-1.02
O=N(=O)C=C1NCCN1Cc2ccncc2,-1.05
O=N(=O)\C=C1/NCCN1CC1=CC=NC=C1,-1.05
O=N(=O)C=C1NCCN1Cc2ccccn2,-0.87
OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CN=C2O,-1.71
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CNC3=O)CO)O,-1.71
OCC1OC(CC1O)N1C=NC2=C(O)N=CN=C12,-1.71
OCC1OC(CC1O)n2cnc3C(=O)NC=Nc23,-1.71
[OH:16][CH2:15][C@H:14]1[CH2:13][CH2:12][C@@H:11]([O:17]1)[N:9]1[CH:8]=[N:7][C:6]2=[C:10]1[N:1]=[CH:2][N:3]=[C:4]2[OH:5],-1.24
OC[C@H]1CC[C@H](O1)N1C=NC2=C1N=CNC2=O,-1.24
OC[C@@H]1CC[C@@H](O1)N1C=NC2=C1N=CN=C2O,-1.24
OC[C@@H]1CC[C@@H](O1)[n]1c[n]c2C(=O)NC=Nc12,-1.24
OC[C@@H]1CC[C@@H](O1)N1C=NC2=C1NC=NC2=O,-1.24
OCC1CCC(O1)N1C=NC2=C(O)N=CN=C12,-1.24
N1C(=O)C=C(C)N1c2nc(OC)cc(OC)n2,1.16
c1nc(O)c2cnn(COC(=O)CCC)c2n1,0.6
N1C=Nc2n(COC(=O)CCC)ncc2C1=O,0.6
N1C(=O)C2=CN(COC(=O)CCC)N=C2N=C1,0.33
CCc1[n][n]c(NS(=O)(=O)c2ccc(N)cc2)[s]1,1.01
OCC1CCC(O1)n2cnc3c(S)ncnc23,-0.66
OCC1CCC(O1)N1C=NC2=C1NC=NC2=S,-0.66
OCC1CCC(O1)n2cnc3cncnc23,-0.47
O=N(=O)\C=C1/NCCN1CC1=CC=CC=N1,-0.87
CCOc1cccc2[n]c(N)[n]c(N)c21,1.69
c1cc2N=NN(C(C)(C)C(=O)N)c2cc1,0.76
C1=CC2=NN(C(C)(C)C(=O)N)N=C2C=C1,1.16
CC(C)(O)C(=O)Nc1ccc(cc1)[N+]([O-])=O,1.61
CC1=CN([C@H]2C=C[C@@H](CO)O2)C(=O)NC1=S,0.09
CC1=CN(C2OC(CO)C=C2)C(=O)NC1=S,0.09
NC(CC(=O)NC1=CC=CC=C1)C(O)=O,-1.9
CC(=O)Nc1c(cc(C)cc1C)[N+]([O-])=O,1.18
c1cc(N)ccc1C(=O)NCC(=O)OC,-0.23
C1CN2C(=O)C(C(=O)OC)=CN=C2CC1,-0.25
c1cc(C(=O)OC)ccc1CN(C)N=O,1.21
c1c(CC)cc2N=C(C)NS(=O)(=O)c2c1,1.25
C1C=CCCN1NC(=O)C2=CC=CO2,0.81
c1ccccc1OCC2CN=C(N)O2,1.27
CC(=O)CNc1ccccc1C(N)=O,0.61
CC(=O)Nc1ccccc1NC(C)=O,-0.03
CC(=O)Nc1cc(ccc1)NC(C)=O,0.5
c1ccccc1C(=O)NC(=O)NCC,1.92
c1ncccc1C2(O)CCC(=O)N2C,-0.57
CN1[C@@H](C[C@@H](C1=O)O)C2=CN=CC=C2,-1.48
CN1[C@@H](C[C@H](C1=O)O)C2=CN=CC=C2,-1.45
c1ncccc1C(=O)CCC(=O)NC,-0.69
[CH3:11][N:10]([CH3:12])[C:9]1=[CH:13][CH:14]=[C:6](\[CH:5]=[CH:4]/[N:1](=[O:2])=[O:3])[CH:7]=[CH:8]1,2.67
CCOc1cc2[s]c([n]c2cc1)S(=O)(=O)NC,2.59
CN(C)C(=O)OCc1ccc(N(=O)(=O))cc1,1.95
CCc1cccc2nc(N)nc(N)c12,1.69
CN(C)C(=O)OCc1cc(N(=O)=O)ccc1,1.98
COP(=O)(OC)SCN1N=Nc2ccccc2C1=O,0.78
c1ccccc1C(C#N)=NOP(=O)(N)OCC,0.72
CCOP(=O)(N)O/N=C(/C#N)\C1=CC=CC=C1,0.72
CCOP(N)(=O)O\N=C(/C#N)C1=CC=CC=C1,0.72
S=C=NCCCCc1cccnc1,2.7
C1C=CCCN1NC(=O)C2=CC=CS2,1.88
n1c(C)cc(C)c(C(#N))c1S(=O)CC,1.77
c1(N(=O)=O)ccccc1S(=O)(=O)NC(=O)C(C)C,1.72
OCC1=CC(C(O)C1O)N2C=CC(=O)NC2=O,-2.19
[CH3:15][CH2:14][C@H:13]([CH3:16])[C:12]1=[C:10]([OH:11])[C:6](=[CH:5][C:4](=[CH:17]1)[N:2](=[O:1])=[O:3])[N:7](=[O:8])=[O:9],3.56
o1c(N(=O)(=O))ccc1C=CC(=O)NC(C)C,1.34
[CH3:8][CH:7]([CH3:9])[NH:6][C:4](=[O:5])\[CH:3]=[CH:2]/[C:1]1=[CH:10][CH:11]=[C:12]([O:16]1)[N:13](=[O:14])=[O:15],1.34
CC(C)NC(=O)\C=C\C1=CC=C(O1)[N+]([O-])=O,1.34
CC1=CN([C@H]2O[C@@H](CO)C=C2)C(=O)NC1=O,-0.81
CC1=CN([C@@H]2O[C@H](CO)C=C2)C(=O)NC1=O,-0.72
CC1=CN(C2OC(CO)C=C2)C(=O)NC1=O,-0.72
CCOC(=O)c1nccnc1C(=O)OCC,0.65
c1cc(N(=O)(=O))oc1C=CC(=O)NCCC,1.86
CCCNC(=O)\C=C\C1=CC=C(O1)N(=O)=O,1.86
OCC1OC(C(O)C1O)N1C=NC2=C1NC=NC2=S,-0.6
OCC1OC(C(O)C1O)n2cnc3c(S)ncnc23,-0.6
C1=NC(=S)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,-0.6
COC(C)(C(=O)O)c1ccccc1,1.64
[CH3:13][CH2:12][O:11][C:9](=[O:10])[CH2:8][S:7][C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]1,2.12
[CH3:13][O:12][C:10](=[O:11])[CH2:9][CH2:8][S:7][C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]1,2.04
OC(=O)CCCc1ccccc1,2.42
CC(=O)OCCc1ccccc1,2.3
Cc1ccc(COC(C)=O)cc1,2.44
CC(CC(O)=O)C1=CC=CC=C1,2.18
CC(C)OC(=O)c1ccccc1,3.18
COC(=O)c1c(C)cccc1C,2.55
O=C(Oc(c(ccc1)C)c1C)C,2.32
CC(C)c1cccc(O)c(=O)c1,1.82
CC(C)c1ccc(cc1)C(O)=O,3.4
CC(C)C1C=CC(=O)C(O)=CC=1,1.89
CC1=CC(=O)C(=CC1=O)C(C)C,2.2
CC1=C(C)C(=O)C(C)=C(C)C1=O,2.23
CC(=O)Oc1c(CC)cccc1,2.42
CC(=O)Oc1cccc(CC)c1,2.45
CC(=O)Oc1ccc(CC)cc1,2.56
COC1=CC(\C=C\C)=CC=C1O,3.04
c1ccccc1C(=O)OCCOC,1.78
CCCOC(=O)c1ccccc1,3.01
COC1=CC=C(CCC(O)=O)C=C1,1.9
COc1cc(C=O)ccc1OCCO,0.58
COc1c(cc(C=O)cc1OC)OC,1.39
[CH3:13][O:12][C:11]1=[CH:10][C:7]([O:8][CH3:9])=[C:4]([O:5][CH3:6])[C:3]([CH:2]=[O:1])=[CH:14]1,1.91
COC(=O)COc1ccccc1C,2.08
CC(=O)OCc1cc(OC)ccc1,2.02
COC1=CC=C(C=C1)C(C)C(O)=O,1.9
COc1cc(C=O)ccc1OCC,1.63
CCOC(=O)C1=CC=C(C)C=C1O,3.6
CCOC(=O)C1=CC=CC=C1OC,1.78
CC(=O)Oc1cc(OCC)ccc1,2.08
CC(=O)Oc1ccc(OCC)cc1,1.95
CCc1cc(ccc1)OCC(O)=O,2.25
CCCOc1ccc(cc1)C(O)=O,3.09
CCCOC(=O)c1ccccc1O,3.8
CCCOC(=O)c1ccc(O)cc1,3.04
CCOc1ccc(CC(O)=O)cc1,1.95
[CH3:1][CH2:2][O:3][C:4](=[O:5])[C@H:6]([OH:7])[C:8]1=[CH:13][CH:12]=[CH:11][CH:10]=[CH:9]1,1.53
CCOC(=O)[C@@H](O)C1=CC=CC=C1,0.91
CCOC(=O)C(O)c1ccccc1,1.53
CCc1ccc(CC(O)=O)cc1,2.25
CCCc1ccc(cc1)C(O)=O,3.42
CC(=O)OCCN1CCSC1=NC1=NC=C(S1)N(=O)=O,1.88
NC(=O)C1=C(NC=N1)\N=N\N(CCC#N)CCC#N,-0.76
Nc1[n]c(N)[n]c2c1[n]c[n]2[C@H]1C=C[C@@H](CO)O1,-0.48
NC1=NC(N)=C2N=CN(C3OC(CO)C=C3)C2=N1,-0.48
NC1=NC(=NN1)C1=CC(NCC=C)=NC=C1,1.26
C=CCNC1=NC=CC(=C1)C2=NC(=NN2)N,1.26
NC1=C2N=CN([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)C2=NC=N1,-2.96
NC1=NC=NC2=C1N=CN2C1OC2COP(O)(=O)OC2C1O,-2.96
CCSc1cccc2nc(N)nc(N)c12,2.27
N(=O)(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1ONCC(C)C,1.89
N(=O)(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1ONC(C)CC,1.8
N(=O)(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1ON(CC)CC,1.29
N(=O)(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1ONCCCC,2.05
N(=O)(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1ONC(C)(C)C,1.68
Oc1[n]c[n]c2c1[n]c[n]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,-2.1
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CNC2=O,-2.08
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1NC=NC2=O,-2.1
OCC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2O,-2.1
Nc1nn(=O)c2cc(OCC(O)CO)ccc2n1=O,-1.1
CC(=O)OCCN1CCS\C1=N/C1=NC=C(S1)[N+]([O-])=O,1.88
CC(=O)OCCN1CCS/C/1=N/c1[n]cc([s]1)[N+]([O-])=O,1.88
NC(=O)C1=C(\N=N\N(CCC#N)CCC#N)N=CN1,-0.76
NC(=O)c1[nH]cnc1N=NN(CCC#N)CCC#N,-0.76
COC(=O)CCc1ccccc1,2.32
NC(=O)C1=C(NC=N1)N=NN(CCC#N)CCC#N,-0.76
CC1(C)Cc2cccc(O)c2O1,2.08
C1[C@H]([C@@H]1C2=CC=CC=C2)CO,1.95
[OH:1][CH2:2][C@H:3]1[CH2:11][C@H:4]1[C:5]1=[CH:10][CH:9]=[CH:8][CH:7]=[CH:6]1,1.95
OCC1C(c2ccccc2)C1,1.95
Oc1cccc2CCCCc21,2.95
[OH:5][C@@H:4]1[CH2:6][CH2:7][CH2:8][C:9]2=[CH:10][CH:11]=[CH:1][CH:2]=[C:3]12,1.98
OC1CCCc2ccccc21,1.98
Oc1cc2CCCCc2cc1,2.9
O[C@H](C1CC1)C1=CC=CC=C1,1.95
OC(C1CC1)C1=CC=CC=C1,1.95
CC(=C)OCc1ccccc1,2.41
CC(C)C(=O)c1ccccc1,2.73
CCCC(=O)c1ccccc1,2.77
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)CO)N=[N+]=[N-],-0.33
O1C(CO)C(N=N#N)CC1N2C=NC3=C2N=C(N)NC3=O,-0.33
NC1=NC2=C(N=CN2C2CC(N=[N+]=N)C(CO)O2)C(=O)N1,-0.33
[N-]=[N+]=N[C@H]1C[C@@H](O[C@@H]1CO)[n]1c[n]c2c(N)[n]c[n]c12,0.35
NC1=C2N=CN(C3CC(N=[N]#N)C(CO)O3)C2=NC=N1,0.35
CN(C)C1=CC=C(\C=C\N(=O)=O)C=C1,2.67
N(=O)(=O)C=Cc1ccc(N(C)C)cc1,2.67
OCCCc1[nH]c2ccccc2[n]1,1.25
O=CNC(C(OCC)=O)=CC1=COC=C1,2.08
COC(=O)N[C@H](O)C(=O)C1=CC=CC=C1,1.41
[CH3:4][O:3][C:2](=[O:1])[C:5]1=[CH:15][C:10](=[CH:9][C:7]([NH2:8])=[CH:6]1)[C:11](=[O:12])[O:13][CH3:14],4.73
COC(=O)c1ccc(C(=O)OC)c(N)c1,2.28
COC(=O)c1ccc(cc1)OC(=O)NC,1.5
CNC(=O)Oc1cc(C(=O)OC)ccc1,1.42
CNC(=O)OC1=CC(=CC=C1)C(C)=O,0.9
c1c(C(=O)C)cccc1NC(=O)OC,1.63
CC(=O)c1ccc(cc1)OC(=O)NC,1.01
OC(=O)c1ccccc1NCC(=O)C,1.85
CC(=O)Nc1ccccc1C(=O)OC,1.65
CC(=O)Nc1ccc(cc1)C(=O)OC,1.79
CC(=O)Nc1cc(ccc1)C(=O)OC,1.46
CC(=O)Oc1cc(ccc1)NC(C)=O,1.03
CN(C(C)=O)C1=C(C=CC=C1)C(O)=O,1.85
OC(=O)c1c(OCC=C)cc(N)cc1,1.25
CCOC(=O)C(=O)Nc1ccccc1,1.48
COC(=O)CNC(=O)c1ccccc1,0.82
CNC(=O)COC(=O)c1ccccc1,0.99
CC1(C)Cc2cccc(c2O1)[N+]([O-])=O,3.33
[H:7]\[C:6](=[C:8](\[NH:14][CH:15]=[O:16])[C:9](=[O:10])[O:11][CH2:12][CH3:13])[C:5]1=[CH:1][O:2][CH:3]=[CH:4]1,2.08
CC(=O)Nc1cc(ccc1)OCC(O)=O,0.48
s1c(C(=O)C)c(C)c(C(#N))c1S(=O)CC,2.22
c1(C(=O)N)ccccc1OCOC(=O)C,0.52
c1(C)c(Br)cccc1N=C2NCCN2,1.94
CC1=C(C=CC=C1Br)NC2=NCCN2,1.94
Cc1ccc(Br)cc1N=C2NCCN2,1.94
CC1=C(C=C(C=C1)Br)NC2=NCCN2,1.94
CC(C)OC1=C(N(C)C(Br)=C1Br)C(=O)NC1=NN=NN1,2.52
C[n]1c(C(=O)Nc2[n][n][nH][n]2)c(OC(C)C)c(Br)c1Br,2.52
Cc1cc(C=C)c(C)cc1,4.16
CCc1cc(C=C)ccc1,4.11
CCc1ccc(C=C)cc1,4.19
C1C=CC2C3CC(C=C3)C12,2.78
C1CCCc2ccccc21,3.49
S=C=NCCCc1ccccc1,3.8
COC(=O)C(C)S(=O)(=O)c1ccc(cc1)N(=O)=O,1.06
CC(C)OC(=O)\C=C\C1=CC=C(O1)N(=O)=O,2.64
c1cc(N(=O)(=O))oc1C=CC(=O)OC(C)C,2.64
CCCOC(=O)\C=C\C1=CC=C(O1)N(=O)=O,2.67
c1cc(N(=O)(=O))oc1C=CC(=O)OCCC,2.67
s1c(C(#N))c(C)c(C(=O)C)c1S(=O)CC,2.22
CC(=O)c1ccccc1NC(C)=O,1.5
C1C[C@@H](O[C@@H]1CO)N2C=NC3=C2N=C(N=C3Br)N,0.34
NC1=NC(=O)C2=C(N1)N(C=N2)C1OC(CO)C=C1,-1.21
NC1=C2N=CN([C@@H]3O[C@H](CO)C=C3)C2=NC=N1,-0.5
O1C(CO)C=CC1N2c3ncnc(N)c3N=C2,-0.5
COC1=C(C=CC(=C1)NC(=O)N=C(N)N)C#N,1.28
c1cc(C(#N))c(OC)cc1NC(=O)NC(=N)N,1.28
CC1=NNC(=O)N(C1)N=CC1=CC=CN=C1,-0.18
CC1CN(/N=C/c2c[n]ccc2)C(=O)NN=1,-0.18
COc1ccccc1-c1[n]c(N)[n]c(N)[n]1,0.58
CN(C)N=NC1=CC=CC=C1C(=O)NC#N,0.8
CN(C)\N=N/C1=CC=CC=C1C(=O)NC#N,0.8
CN(C)/N=N/c1ccccc1C(=O)NC#N,0.8
N#C\N=C1/NCCN1CC1=CC=CN=C1,0.77
N#CN=C1NCCN1Cc2cccnc2,0.77
n1c(N)nc(N)nc1c2ccccc2C,1.26
n1c(N)nc(N)nc1c2ccc(C)cc2,1.92
c1cnc(NCC=C)cc1C2=NNC=N2,1.26
C=CCNC1=CC(=CC=N1)C1=NN=CN1,1.26
CC1=NNC(SCC2=CC=CC=C2)=N1,1.68
CC1=NC(SCC2=CC=CC=C2)=NN1,1.68
CC1=NN=C(N1)SCC1=CC=CC=C1,1.68
n1c(N)nc(N)nc1c2cc(S(=O)(=O)C)ccc2,0.29
NC1=NC2=C(N=CN2C2OC(CO)C=C2)C(=O)N1,-1.21
CC(=O)c1cc(ccc1)NC(C)=O,1.06
NC1Nc2c([n]c[n]2[C@H]2C=C[C@@H](CO)O2)C(=O)N=1,-1.21
CC(=O)c1ccc(cc1)NC(C)=O,1.24
CCC=CC1=C(C=CC=C1)N(=O)=O,2.86
CC\C(=C\C1=CC=CC=C1)N(=O)=O,2.86
CC/C(=C\c1ccccc1)/[N+]([O-])=O,2.86
CCC(=CC1=CC=CC=C1)N(=O)=O,2.86
c1cc(OC)ccc1C=CNC=O,1.94
COC1=CC=C(\C=C\NC=O)C=C1,1.94
N#CCc1cc(OC)c(OC)cc1,1.15
Cc1cc(C)cc(C)c1C(#N=O),3.21
CCOc1cc2[nH]ccc2cc1,2.53
COCc1ccc(CC#N)cc1,1.23
CN1C(O)C=CC2=C1C=CC=C2,1.45
c1ccccc1C=CC(=O)NC,1.81
CNC(=O)\C=C\C1=CC=CC=C1,1.81
NC(N)=NC1=NC(=CS1)C1=CC=C(N)C=C1,1.08
NC(=N)Nc1nc(cs1)c2ccc(N)cc2,1.08
n1c(N)nc(N)nc1c2cc(SC)ccc2,2.16
OC[C@H]1O[C@@H](C=C1)N1C=NC2=C1NC(=N)NC2=O,-1.21
C1=C[C@@H](O[C@@H]1CO)N2C=NC3=C2N=C(NC3=O)N,-1.21
Nc1nc(Br)c2ncn(C3CCC(CO)O3)c2n1,0.34
CC1=C(C(=C(S1)C(=O)NC2=NNN=N2)OC(C)C)Br,1.72
O=c2c1CCCc1nc3CCCn23,0.22
NC1=Nc2n(cnc2C(=O)N1)C3OC(CO)CC3F,-1.18
NC1Nc2c([n]c[n]2[C@H]2C[C@H](F)[C@@H](CO)O2)C(=O)N=1,-0.66
NC1=NC2=C(N=CN2C2CC(F)C(CO)O2)C(=O)N1,-0.66
NC1=NC(=O)C2=C(N1)N(C=N2)C1CC(F)C(CO)O1,-0.66
Nc1[n]c2c([n]c[n]2[C@H]2CC[C@@H](CO)O2)c(F)[n]1,-0.05
NC1=NC(F)=C2N=CN(C3CCC(CO)O3)C2=N1,-0.05
C1[C@H](O[C@H]([C@H]1F)N2C=NC3=C(N=CN=C32)N)CO,-0.18
Nc1[n]c[n]c2c1[n]c[n]2[C@@H]1O[C@H](CO)C[C@H]1F,-0.16
Nc1[n]c[n]c2c1[n]c[n]2[C@H]1C[C@H](F)[C@@H](CO)O1,0.08
NC1=C2N=CN(C3CC(F)C(CO)O3)C2=NC=N1,0.08
Nc1ncnc2n(C3CCC(CO)O3)c(F)nc12,-0.03
CNC(=O)N(C)C(=O)Nc1ccccc1F,2.12
CC1=CC=C(F)C=C1N=C1NCCN1,1.41
Cc1ccc(F)cc1NC1NCCN=1,1.41
[NH3+]C[C@@H](CC([O-])=O)C1=CC=C(Cl)C=C1,-0.96
[H][C@@](CN)(CC(O)=O)C1=CC=C(Cl)C=C1,1.3
CC(C)OC(O)=NC1=CC=CC(Cl)=C1,3.51
CC(C)OC(=O)Nc1cccc(Cl)c1,3.51
CNC(=O)Oc1c(C)cc(Cl)c(C)c1,2.95
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)CO)F,-0.66
C1[C@H](O[C@H]([C@H]1F)N2C=NC3=C2N=CN(C3=N)O)CO,-1.38
CN(C)C(=O)OCc1cc(Cl)ccc1,2.82
Nc1n(=O)cnc2n(cnc12)C3OC(CO)CC3F,-1.38
O=C(Nc1ccccc1)NC1CC1,1.65
[H:14][C@@:7]1([CH2:13][CH2:12][C:10](=[O:11])[N:8]1[CH3:9])[C:6]1=[CH:1][N:2]=[CH:3][CH:4]=[CH:5]1,0.07
CN1[C@@H](CCC1=O)c1ccc[n]c1,0.07
CN1C(CCC1=O)C1=CC=CN=C1,0.07
[NH2:1][CH2:1][CH2:1][CH:1]1[CH:1]=[N:1][C:1]2=[C:1]1[CH:1]=[CH:1][CH:1]=[CH:1]2,1.55
C(C1=NCCN1)C1=CC=CC=C1,2.65
CN1C=CCC1c2cccnc2,1.47
CN1CCC=C1c1ccc[n]c1,1.13
Cl.C(C1=NCCN1)C1=CC=CC=C1,2.65
CN(C)C(=O)OCc1ccc(I)cc1,3.32
Nc1[n]c2c([n]c[n]2[C@H]2CC[C@@H](CO)O2)c(I)[n]1,0.52
NC1=NC(I)=C2N=CN(C3CCC(CO)O3)C2=N1,0.52
NCC(CC(O)=O)C1=CC=C(F)C=C1,-1.6
CN(C)C(=O)OCc1ccc(F)cc1,2.3
FC1=CC=C(C=C1)C1COCCN1,1.42
c1c(F)cccc1C2OCCNC2,1.42
Nc1[n]c(F)[n]c2c1[n]c[n]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,-0.8
NC1=NC(F)=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,-2.8
NC1=NC(F)=NC2=C1N=CN2C1OC(CO)C(O)C1O,-0.8
Cc1cc(Cl)cc(c1O)C(=O)NCC,3.55
CN(C)C(=O)OCc1ccc(Cl)cc1,2.93
N1N=NN=C1NC(=O)C2=C(OC(C)C)C(Br)=C(C)S2,1.72
Cc1cccc(Cl)c1NC1NCCN=1,1.71
Cc1ccc(NC2NCCN=2)c(Cl)c1,1.8
c1(Cl)ccc(C)cc1N=C2NCCN2,1.83
CC1=CC(=C(C=C1)Cl)NC2=NCCN2,1.83
CC1=CC=C(Cl)C=C1N=C1NCCN1,1.83
Cc1ccc(Cl)cc1NC1NCCN=1,1.83
c1ccc2CCNCCc2c1Cl,2.4
[CH3:1][CH2:2][O:3][P@:4](=[S:5])([CH2:6][CH3:7])[O:8][C:9]1=[C:16]([Cl:17])[CH:15]=[C:13]([Cl:14])[C:11]([Cl:12])=[CH:10]1,5.23
CCP(=S)(Oc1cc(Cl)c(Cl)cc1Cl)OCC,5.23
Clc1c(cc(c(c1)C)Cl)C(C)C,5.6
Clc1c(c(ccc1C(C)C)C)Cl,5.5
CC1=C(C=C(C=C1Cl)C(C)C)Cl,5.5
Cc1cc(Br)cc(c1O)C(=O)NCC,3.61
CN(C)C(=O)OCc1ccc(Br)cc1,3.01
CC(=O)Nc1cc(C)c(Br)c(C)c1,3.28
CC(=O)Nc1c(C)cc(Br)cc1C,2.12
CC(=O)Nc1ccc(Br)c(CC)c1,3.33
CC(=O)Nc1ccc(Br)cc1CC,2.27
COC1=C(Br)C(OC(C)C)=C(S1)C(=O)NC1=NN=NN1,1.35
COc1[s]c(C(=O)Nc2[n][n][nH][n]2)c(OC(C)C)c1Br,1.35
CC1=CC(Cl)=C(C=C1)N=C1NCCN1,1.8
CC1=C(N=C2NCCN2)C(Cl)=CC=C1,1.71
CC(C)(O)C(=O)Nc1ccc(Cl)cc1,2.0
CC1=C(C(=CC=C1)NC2=NCCN2)Cl,1.83
[NH2:1][C:2]1=[C:3]2[N:20]=[CH:19][N:9]([C@H:10]3[O:11][C@H:12]([CH2:13][OH:14])[C@@H:15]([OH:18])[C@H:16]3[OH:17])[C:4]2=[N:5][C:6]([Cl:8])=[N:7]1,-0.37
Nc1nc(Cl)nc2n(cnc12)C3OC(CO)C(O)C3O,-0.37
NC1=NC(Cl)=NC2=C1N=CN2C1CC(O)C(CO)O1,0.02
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CCl)O)O)N,-0.06
Nc1ncnc2n(cnc12)C3OC(CCl)C(O)C3O,-0.06
Nc1[n]c2c([n]c[n]2[C@H]2CC[C@@H](CO)O2)c(Cl)[n]1,0.21
NC1=NC(Cl)=C2N=CN(C3CCC(CO)O3)C2=N1,0.21
CN1CCN(CC2=CN=CC=C2Cl)\C1=N/N(=O)=O,0.26
CN1CCN(CC2=C(Cl)C=CN=C2)\C1=N\[N+]([O-])=O,0.26
CN2CCN(Cc1cnccc1Cl)C2=NN(=O)=O,0.26
CN1CCN(CC2=CC=C(Cl)N=C2)\C1=N/N(=O)=O,0.26
CN1CCN(CC2=CN=C(Cl)C=C2)\C1=N\[N+]([O-])=O,0.26
CN1CCN(Cc2ccc(Cl)nc2)C1=NN(=O)=O,0.26
NS(=O)(=O)c1c(Cl)cc2N=C(CCC)NS(=O)(=O)c2c1,1.21
CCCC1=NS(=O)(=O)C2=CC(=C(C=C2N1)Cl)S(=O)(=O)N,1.21
N(N=O)(CCCl)C(=O)Nc1cc(OC)ccc1,2.66
CC1=CC(Cl)=CC=C1N=C1NCCN1,1.8
Cc1cc(Cl)ccc1NC1NCCN=1,1.8
c1(Cl)c(C)cccc1N=C2NCCN2,1.83
CCCN[C@H]1CCC2=C(C1)SC(N)=N2,1.42
CCCc1nc(N)nc(n1)N2CCOCC2,0.7
C1CCC(CC1)NC2=CC(=N)N([C](N2)N)[O-],1.62
C1=C(C)N2C(=O)C(CC)=CN=C2C=C1,1.79
C1Oc2ccccc2OC1C1NCCN=1,1.63
[CH3:12][CH2:11][N:10]1[C:13](=[O:14])[NH:15][C@@H:7]([C:8]1=[O:9])[C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]1,1.05
CCN1C(=O)NC(C1=O)C1=CC=CC=C1,1.05
CC[C@]1(NC(=O)NC1=O)C1=CC=CC=C1,1.53
c1ccccc1C2(CC)C(=O)NC(=O)N2,1.53
c1(OC)cc(OC)ccc1C2=NC=CN2,1.72
CN(C)C(=O)OCc1ccc(C(#N))cc1,1.67
N1C(=O)C(C)(c2ccncc2)CCC1=O,0.07
CC(=O)NC1=CC=C2NC(C)=CC2=C1,1.21
CCc1cc(=O)n2c(C)cccc2n1,1.59
C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)C(Br)Br)O)[N+](=O)[O-],1.36
CCC1=CC=CC2=NC(C)=CC(=O)N12,1.63
C1=C(C(=O)NCC)c2ccccc2N1,1.62
CCNC(=O)c1cc2ccccc2[nH]1,2.32
CC1=CC=CC=C1CC1=CNC=N1,2.31
CC1=CC=CC(CC2=CNC=N2)=C1,2.39
CC1=CC=CC(C)=C1C1=CN=CN1,2.38
CC1=CC=CC(C)=C1C1=CNC=N1,2.38
CN(C)c1ccc2ccccc2[n]1,2.81
c1ccc2cccnc2c1N(C)C,2.73
c1ccc(C)cc1C=C(C(=O)N)C(=O)N,0.4
c1cc(N(=O)=O)ccc1C(C#N)C(C)C,2.8
c1cc2NC=C(CCOC(=O)N)c2cc1,1.69
COc2ccc1C(=O)N(CCON(=O)=O)COc1c2,2.09
COc2ccc1OCN(CCON(=O)=O)C(=O)c1c2,2.07
c1(OC)cc2NC(SCCC(=O)O)=NS(=O)(=O)c2cc1,0.96
c1(OC)cc2NC(CCC(=O)O)=NS(=O)(=O)c2cc1,0.18
CN(C)c1ccc2C(=O)N(OS(=O)(=O)C)C(=O)c2c1,1.65
Cc1cccc2C(=O)N(CCON(=O)=O)COc12,2.48
Cc1cccc2OCN(CCON(=O)=O)C(=O)c12,2.54
Cc2ccc1C(=O)N(CCON(=O)=O)COc1c2,2.44
Cc1cc2c(cc1)OCN(CCO[N+]([O-])=O)C2=O,2.41
c1(C)cc2NC(SCCC(=O)O)=NS(=O)(=O)c2cc1,1.16
OC(=O)CCCC1=NS(=O)(=O)C2=C(N1)C=CC=C2,-0.15
c1(C)cc2NC(CCC(=O)O)=NS(=O)(=O)c2cc1,0.16
c1c(N(C)C)cc2C(=O)N(S(=O)(=O)C)C(=O)c2c1,1.65
c1ccccc1C(=O)OCC(=O)NCC(=O)N,0.09
c1ccc(OC)cc1C=C(C(=O)N)C(=O)N,0.01
CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1,0.9
[NH3+][C@H](CC1=CNC2=CC=CC=C12)C([O-])=O,-1.04
N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O,-1.06
NC(Cc1c[nH]c2ccccc21)C(O)=O,-1.0550000000000002
CN(C)c1cc2[n]cccc2cc1,2.71
CC[N+]1=CC=CC2=CC=CC=C12,-2.76
[Br-].CC[n+]1cccc2ccccc12,-2.76
CN(C)C1=NC(=O)N(C1)c2ccc(Cl)cc2,1.6
c1cc(Cl)ccc1C(O)C(CO)NC(=O)C(Cl)Cl,1.64
c1c(N(=O)(=O))cccc1C(O)C(CO)NC(=O)C(Cl)Cl,1.15
OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O,1.14
[OH:17][CH2:16][C@H:4]([NH:3][C:2](=[O:1])[CH:18]([Cl:19])[Cl:20])[C@H:5]([OH:6])[C:7]1=[CH:15][CH:14]=[C:10]([CH:9]=[CH:8]1)[N:11](=[O:12])=[O:13],1.14
OCC(NC(=O)C(Cl)Cl)C(O)C1=CC=C(C=C1)N(=O)=O,1.14
CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1,5.37
c1cc(I)ccc1C(O)C(CO)NC(=O)C(Cl)Cl,2.22
OC(=O)CCC(Nc1ccc(Br)cc1)C(=O)O,1.12
NC(=O)CC(CC(=O)O)c1ccc(Br)cc1,1.12
CCCS\C(=N/O)C(=O)C1=CC=C(Br)C=C1,3.38
CCCS/C(=N/O)/C(=O)C1=CC=C(C=C1)Br,3.38
c1cc(Br)ccc1C(=O)C(SCCC)=NO,3.38
CCCSC(N=O)C(=O)C1=CC=C(Br)C=C1,3.38
Cc1cc(Br)cc(c1O)C(=O)NC1CC1,3.8
CN(\N=N\C1=CC=C(Br)C=C1)C(=O)OCOC(C)=O,3.64
CN(N=Nc1ccc(Br)cc1)C(=O)OCOC(C)=O,3.64
COC(=O)NC1=NCC(c2ccccc2Br)N1,1.85
COC(=O)NC1=NCC(c2cc(Br)ccc2)N1,2.09
C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)Br,1.87
N#CC(c(ccc(c1)Cl)c1)C(C)C,3.41
Clc1ccc(CN2CCNC2=CN(=O)=O)cc1,0.99
COC(=O)NC1=NCC(c2cc(F)ccc2)N1,1.41
ClC1=CC=C(CN2CCN\C2=C/N(=O)=O)C=C1,0.99
c1cc(F)ccc1C2=CCNCC2,2.37
CN(C)C(=O)OCc1ccc(C(F)(F)F)cc1,3.08
FC(F)(c1cc(C2CNCCO2)ccc1)F,2.18
Cl.FC(F)(F)C1=CC=CC(=C1)C1CNCCO1,2.18
[OH:14][CH2:13][C@H:12]([NH:15][C:16](=[O:17])[CH:18]([F:19])[F:20])[C@@H:10]([OH:11])[C:9]1=[CH:1][CH:2]=[C:3]([CH:7]=[CH:8]1)[N:4](=[O:5])=[O:6],0.42
c1cc(N(=O)(=O))ccc1C(O)C(CO)NC(=O)C(F)F,0.42
Clc1cc(N(=O)=O)ccc1S(=O)(=O)CC(=O)OC(C)C,2.4
c1cc(Cl)cc(N(=O)=O)c1S(=O)(=O)CC(=O)OC(C)C,2.45
[CH3:18][CH:17]([CH3:19])[O:16][C:14](=[O:15])[CH2:13][S@@:11](=[O:12])[C:10]1=[CH:1][CH:2]=[C:3]([CH:7]=[C:8]1[Cl:9])[N:4](=[O:5])=[O:6],2.01
Clc1cc(N(=O)=O)ccc1S(=O)CC(=O)OC(C)C,2.01
[CH3:18][CH:17]([CH3:19])[O:16][C:14](=[O:15])[CH2:13][S@@:11](=[O:12])[C:10]1=[CH:1][CH:2]=[C:3]([Cl:4])[CH:5]=[C:6]1[N:7](=[O:8])=[O:9],2.22
N(=O)(=O)c1cc(Cl)ccc1S(=O)CC(=O)OC(C)C,2.22
Clc1cc(N(=O)=O)ccc1SCC(=O)OC(C)C,3.2
c1cc(Cl)cc(N(=O)=O)c1SCC(=O)OC(C)C,3.0
CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O,1.3
O=C(Oc1ccccc1Cl)N1CCCC1,3.13
O=C(Oc1ccc(Cl)cc1)N1CCCC1,3.38
ClC1=CC=C(CN2CCC\C2=C/N(=O)=O)C=N1,0.68
Clc1ccc(CN2CCCC2=CN(=O)=O)cn1,0.68
c1cc(N(=O)=O)cc(N(=O)=O)c1SCC(=O)OC(C)C,2.81
N(=O)(=O)c1cc(N(=O)=O)ccc1S(=O)CC(=O)OC(C)C,1.61
[CH3:20][CH:19]([CH3:21])[O:18][C:16](=[O:17])[CH2:15][S@@:13](=[O:14])[C:12]1=[CH:1][CH:2]=[C:3]([CH:7]=[C:8]1[N:9](=[O:10])=[O:11])[N:4](=[O:5])=[O:6],1.61
O=P(N1CC1)(N2CC2)NC(=O)c3c(Br)cccc3,1.08
O=P(N1CC1)(N2CC2)NC(=O)c3cc(Br)ccc3,1.43
C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)CBr)O)[N+](=O)[O-],0.66
c1cc(N(=O)(=O))ccc1C(O)C(CO)NC(=O)C(Br),0.66
O=C1N(C)C(=O)NC(=O)C1(CC=C)CC(Br)=C,1.78
CC(=O)Oc1ccccc1C(=O)OCS(C)(=O)=O,0.57
c1(OC(=O)C)ccccc1C(=O)OCS(=O)C,0.11
C1CC1C(O)=C2C(=O)CC(C(=O)O)CC2=O,1.8
CC(=O)Oc1ccccc1C(=O)OCSC,1.94
COC(=O)C1(CC1)S(=O)(=O)c1ccccc1,1.43
c1ccccc1C(=O)OCCOC(=O)C,1.85
CC(=O)OC(OC(C)=O)c1ccccc1,1.62
CCCC(=O)Oc1ccccc1C(=O)O,2.2
CCOC(=O)\C=C\C1=CC(O)=C(O)C=C1,2.56
CCOC(=O)C=Cc1cc(O)c(O)cc1,2.56
COc1ccc(cc1)C(=O)CCC(O)=O,1.38
COc1ccc(C=CC(=O)(O))cc1OC,2.34
COC1=CC=C(\C=C\C(O)=O)C=C1OC,2.34
CC1(CC2=CC=CC=C2)C(=O)O[Pt]2(N[C@@H]3CCCC[C@H]3N2)OC1=O,-0.886
OC(=O)COC1=C2CCCC2=CC=C1,2.33
O=P(N1CC1)(N2CC2)NC(=O)c3ccc(Br)cc3,1.63
CC(C)(C)C(=O)Nc1cc(Cl)c(Cl)cc1,3.88
C1Cc2ccc(OCC(=O)O)cc2C1,2.33
c1c(Cl)c(Cl)ccc1NC(=O)CCCC,4.17
Clc1ccc(CCN2CCNC2=CN(=O)=O)cn1,-0.23
c1cc(Cl)ccc1C(C#N)=NOP(=O)(OCC)NC,2.5
CCOP(=O)(NC)O/N=C(/C#N)\C1=CC=C(C=C1)Cl,2.5
CCOP(=O)(NC)O\N=C(/C#N)C1=CC=C(Cl)C=C1,2.5
O=P(N1CC1)(N2CC2)NC(=O)c3ccc(Cl)cc3,0.97
C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)CCl)O)[N+](=O)[O-],0.59
c1cc(N(=O)(=O))ccc1C(O)C(CO)NC(=O)C(Cl),0.59
c1c(Cl)cc2N=C(CC(C)C)NS(=O)(=O)c2c1,2.35
CC(C)CC1=NS(=O)(=O)C2=C(N1)C=C(C=C2)Cl,2.35
Clc1ccc2N=C(C(C)CC)NS(=O)(=O)c2c1,2.47
CCC(C)C1=NS(=O)(=O)C2=C(N1)C=CC(=C2)Cl,2.47
Clc1ccc2N=C(CCCC)NS(=O)(=O)c2c1,2.52
CCCCC1=NS(=O)(=O)C2=C(N1)C=CC(=C2)Cl,2.52
Clc1ccc2N=C(C(C)(C)C)NS(=O)(=O)c2c1,2.4
CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O,1.9
C1=CC=C(C=C1)[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O,0.94
c1ccccc1C(O)C(CO)NC(=O)C(Cl)Cl,0.94
CC1(C)OC(CN1C(=O)C(Cl)Cl)c1ccco1,2.12
CCC(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1,4.11
OC(=O)COC1CC2=CC=CC=C2C1,2.33
O=C1[C@H]2OC[C@H](O2)[C@@H]2[C@@H]3C[C@@H](C=C3)[C@H]12,1.48
C1CN2CC(N=C2S1)C1=CC=CC=C1,1.84
S1N=C2SC(S(=O)(=O)N)=NN2C1=Nc3ccc(N(C)C)cc3,2.32
CSc1ccc2oc(N(N)CCC(#N))nc2c1,1.5
CC(=O)OCN1C=Nc2nn(COC(=O)C)cc2C1=O,-0.2
CCNC(=O)C1=CC(N2CC2)=C(C=C1[N+]([O-])=O)[N+]([O-])=O,0.44
CN(C)C(=O)c1cc(c(cc1[N+]([O-])=O)[N+]([O-])=O)N1CC1,0.63
COc1c[n]c(NS(=O)(=O)c2ccc(N)cc2)[n]c1,0.41
COc1ccc(NS(=O)(=O)c2ccc(N)cc2)[n][n]1,0.32
COc1cc(NS(=O)(=O)c2ccc(N)cc2)[n]c[n]1,0.7
COC1=NC=CN=C1NS(=O)(=O)C1=CC=C(N)C=C1,0.7
CC1=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC=C1,0.14
Cc1c[n]c(NS(=O)(=O)c2ccc(N)cc2)[n]c1,0.34
Cc1[n]cc([n]1CCc1cc[n]cc1)[N+]([O-])=O,0.06
COc1ccc2oc(N(N)CCC(#N))nc2c1,0.98
Cc1ccc2oc(N(N)CCC(#N))nc2c1,1.48
Nc1[n]c(N)[n]cc1Cc1ccccc1,1.58
Cc1[n]c(C#N)c(C#N)[n]c1CCCC,2.3
CC(SSC1=NC=CN1)C1=CC=CC=C1,3.39
NCCc1[n]c(c[s]1)-c1ccccc1,2.22
C1CN2C[C@@H](N=C2S1)C1=CC=CC=C1,1.84
C1CN2C[C@H](N=C2S1)C1=CC=CC=C1,1.94
CN(C)C1=CC=C(C=C1)\N=C1/SN=C2SC(=NN12)S(N)(=O)=O,2.32
COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O,2.78
OC(=O)CCCC(=O)c1ccccc1,1.49
CC1(C)C=Cc2ccccc2O1,3.31
c1ccccc1C(=O)CC(C)C(=O)O,1.62
CCOC(=O)CC(=O)c1ccccc1,1.87
CCOC(=O)\C=C\OC1=CC=CC=C1,3.18
CCOC(=O)C=COc1ccccc1,3.18
COC1=C(\C=C\C(C)=O)C=CC=C1,2.42
c1cccc(OC)c1C=CC(=O)C,2.42
COC1=CC=CC(\C=C\C(C)=O)=C1,2.27
c1ccc(OC)cc1C=CC(=O)C,2.27
COC1=CC=C(\C=C\C(C)=O)C=C1,2.25
CC(=O)C=Cc1ccc(cc1)OC,2.25
CC(C)C1OC(=O)c2ccccc21,2.1
[CH3:5][CH2:4][O:3][C:2](=[O:1])\[CH:6]=[CH:7]\[C:8]1=[CH:13][CH:12]=[CH:11][CH:10]=[CH:9]1,2.99
CCOC(=O)C=Cc1ccccc1,2.99
CC(=O)\C=C\C1=CC=CC=C1C,2.6
Cc1ccccc1C=CC(=O)C,2.6
CC(=O)\C=C\C1=CC=CC(C)=C1,2.68
c1c(C)cccc1C=CC(=O)C,2.68
CC(=O)\C=C\C1=CC=C(C)C=C1,2.65
Cc1ccc(C=CC(C)=O)cc1,2.65
c1cc(Br)ccc1C(O)C(CO)NC(=O)C(Cl)Cl,1.87
c1cc(N(=O)(=O))ccc1C(O)C(CO)NC(=O)C(Br)Br,1.36
CCOC(=O)C(=N\NC1=CC=CC=C1Cl)\C#N,3.38
OCc1cccc2ccccc21,2.37
CS(=O)(=O)c1cccc2ccccc21,1.74
CS(=O)(=O)c2ccc1ccccc1c2,1.74
OC(=O)C=CC=Cc1ccccc1,3.15
OC(=O)\C=C\C=C\C1=CC=CC=C1,3.15
CC1C(=O)c2ccccc2OC=1C,2.31
CC1=C(O)C2=C(C=CC=C2)C(O)=C1,2.76
COC(=O)\C=C\C#CC#C\C=C\C,2.45
CC=CC#CC#CC=CC(=O)OC,2.45
OCc1cc2ccccc2cc1,2.21
COc1cccc2ccccc21,3.45
s1c(Cc2ccc(O)cc2)ncc1C,2.62
COc1cc2ccccc2cc1,3.47
CC(=O)CC(=O)Nc2nn(=O)c1ccccc1n2=O,-1.4
CC1=C(C(=NN1)C(=O)NC1=CC=CC=C1)N(=O)=O,1.81
N1N=C(C)C(N(=O)=O)=C1C(=O)Nc2ccccc2,1.81
Cn1c(c2ccc(C(=O)N)cc2)ncc1N(=O)=O,0.98
Cc1cccc(C)c1NN=C(C#N)C#N,2.8
Cc1cc(NN=C(C#N)C#N)c(C)cc1,3.08
Cc1ccc[n]2c3[n]c(N)ccc3[n]c21,1.75
C[n]1c(N)[n]c2c3ccc[n]c3ccc12,1.47
CCOC(=O)c1cc2ccccc2o1,3.05
COc2ccc1c(C)cc(=O)oc1c2,1.89
CC1=CC(=C2C=CC=CC=C12)S(=O)(=O)O[Na],-1.49
c2ccccc2C1=C(CC)SSC1=O,3.15
CC(=O)Nc1c(F)cc(Cl)c(OCC=C)c1,2.76
c1cc(OC)ccc1C(C(Cl)(Cl)Cl)OC(=O)C,3.72
c1cc(N(=O)(=O))ccc1C(O)C(CO)NC(=O)C(Cl)(Cl)Cl,1.97
Oc1cc(OC(=O)N2CCCC2)c(Cl)cc1Cl,2.98
c1cc(OC(=O)C)ccc1N(C)C(=O)C(Cl)Cl,1.56
c1cc(Cl)cc(Cl)c1OC(=O)N2CCCC2,3.94
[CH3:12][C@@H:11]1[CH2:13][O:14][C:15]2=[C:4]([CH:3]=[CH:2][CH:1]=[CH:16]2)[N:5]1[C:6](=[O:7])[CH:8]([Cl:9])[Cl:10],2.7
CC1COc2ccccc2N1C(=O)C(Cl)Cl,2.7
c1(Cl)cc(Cl)ccc1NC(=O)C(C)C=C,3.49
c1c(Cl)c(Cl)ccc1NC(=O)C2(C)CC2,3.63
COC(=O)C1(CC1)S(=O)(=O)c1ccc(Br)cc1,2.32
CC1=CC(Br)=CC=C1NC(=O)CSC1=NN=C(N)S1,2.69
c1(Br)cc2S(=O)(=O)N=C(CCCC(=O)O)Nc2cc1,1.02
CC1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)Br,1.36
[OH:14][CH2:13][C@H:12]([NH:15][C:16](=[O:17])[C:18]([Br:19])([Br:20])[Br:21])[C@@H:10]([OH:11])[C:9]1=[CH:1][CH:2]=[C:3]([CH:7]=[CH:8]1)[N:4](=[O:5])=[O:6],2.17
c1cc(N(=O)(=O))ccc1C(O)C(CO)NC(=O)C(Br)(Br)Br,2.17
c2ccccc2CC1=C(C)SSC1=S,3.78
c2ccccc2C1=C(CC)SSC1=S,3.52
CC1=C(c2ccc(OC)cc2)SSC1=S,4.1
NC(=S)Nc1cccc2ccccc21,1.65
CC(C)N1C(=O)S\C(=C/C2=CC=C(O2)[N+]([O-])=O)C1=O,2.42
S1C(=O)N(C(C)C)C(=O)C1=CC2=CC=C(N(=O)=O)O2,2.42
IC1=C(N=CN1CC(=O)NCC1=CN(=O)=CC=C1)N(=O)=O,-1.4
IC1=C(NC(CC(=O)NCC2=CN=CC=C2)=N1)N(=O)=O,0.88
IC1=C(N(CC(=O)NCC2=CC=CN=C2)C=N1)N(=O)=O,0.88
IC1=C(N=CN1CC(=O)NCC1=CC=CN=C1)N(=O)=O,0.47
[O-][N+](=O)c1c[n]c(-c2ccc(F)cc2)[n]1CCO,1.33
c1ccccc1C(=O)OCCNC(=O)C(F)(F)F,2.25
C[C@@H](OC(=O)C1=CC=CC(=C1)C(F)(F)F)C(N)=O,2.75
CCOC(=O)c1ccc(cc1)NC(=O)C(F)(F)F,2.25
CCOC(=O)CN1C(=O)Sc2cccc(Cl)c12,2.5
Cn1c(COc2ccc(Cl)cc2)ncc1N(=O)=O,1.8
NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC(Cl)=C1,1.82
NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=C(Cl)C=N1,1.82
NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=C(Cl)N=C1,2.24
c1cc(N)ccc1S(=O)(=O)Nc2c(Cl)nccc2,1.58
NC1=CC=C(C=C1)S(=O)(=O)NC1=CN=CC=C1Cl,2.24
NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1Cl,0.82
NC1=CC=C(C=C1)S(=O)(=O)NC1=NC(Cl)=CC=C1,0.82
COC(=O)C(=N/NC1=CC=C(Cl)C=C1C)\C#N,4.3
COC(=O)C(=N\NC1=CC=C(Cl)C=C1C)\C#N,4.28
Cc1cc(Cl)ccc1NN=C(C(#N))C(=O)OC,4.3
Ic1[nH]c(CC(=O)NCC2=CN=CC=C2)nc1N(=O)=O,0.88
IC1=C(N(CC(=O)NCC2=CC=CN(=O)=C2)C=N1)N(=O)=O,-1.4
CCCN1C(=O)S\C(=C/C2=CC=C(O2)[N+]([O-])=O)C1=O,2.4
c1ccccc1Nc1cccc[n]1,2.75
S1C(=O)N(CCC)C(=O)C1=CC2=CC=C(N(=O)=O)O2,2.4
Cc2nc1ccccc1c(=O)n2CC(O)=O,0.38
CCOC(=O)C1=NC2=CC=CC=C2C(=O)N1,0.64
c1ccn2C(=O)C(C(=O)OCC)=CN=c2c1,0.25
CC1(c2ccccc2)C(=O)NC(=O)NC1=O,0.91
c1ccc2c(NOC(=O)C)ccnc2c1,0.97
CC(=O)Nc1cc[n+]([O-])c2ccccc21,-0.11
CC(=O)N=C1C=CN(C2=CC=CC=C12)O,-0.11
C1OC2=CC=CC=C2OC1C1=NC=CN1,1.76
C1(CCC2)=C2N=C3C=CC=CN3C1=O,1.19
O=C1c2ccccc2N=C2CCCN21,1.07
NC(=O)Cc1cccc2cccnc12,1.87
CC(=O)Nc1cccc2[n]cccc21,0.71
CC(=O)Nc1cc2ccccc2[n]c1,1.92
c1ccc2cccnc2c1NC(=O)C,1.91
CC(=O)Nc1cc2[n]cccc2cc1,1.55
CC(=O)Nc1cc2ccc[n]c2cc1,1.55
n1c(c2ccc(OC)cc2)cncc1,2.24
O=C1C(N2CC2)=C(Cl)C(=O)C(N3CC3)=C1C,1.2
C1CC(C1)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)Cl,2.24
Clc1ccc2N=C(C3CCC3)NS(=O)(=O)c2c1,2.24
OC(=O)CCSc1c[nH]c2ccccc12,2.15
OC(=O)CCc1c[nH]c2ccccc12,1.75
O=C1CC(=O)N(C1)Cc1ccccc1,0.76
Cc1ccccc1N1C(=O)CCC1=O,0.29
O=C1CCC(=O)N1c2cc(C)ccc2,0.57
CC1=CC=C(C=C1)N1C(=O)CCC1=O,0.58
c1cc(OC)c2c(C)ccnc2c1O,2.75
CCOC(=O)c1c[nH]c2ccccc12,3.04
CCOC(=O)c1cc2ccccc2[nH]1,3.22
CCNC(=O)C1=Cc2ccccc2O1,2.22
COCc1ccc(O)c2ncccc12,1.78
COc2cc1ccncc1cc2OC,1.68
CN1C(=O)CC(C1=O)C1=CC=CC=C1,0.7
O=C1CCc2cccc3CCN1c32,1.57
Cc1cc(OC)c2ccccc2[n]1,2.81
c1ccc2c(C(=O)C)cn(C)c2c1,1.95
Cc1cc[n]c2c(O)ccc(C)c12,2.71
CCOc1cccc2ccc[n]c21,2.25
C1=CSC(=C1)CC2=C(NC3=C2N=C(NC3=O)N)N,1.01
N1=C(N)NC(C(CC3=CC=CS3)=C(N)N2)=C2C1=O,1.01
OC(=O)CC[n]1ccc2ccccc12,2.2
N1=C(N)NC(C(CC3=CSC=C3)=C(N)N2)=C2C1=O,1.08
COc1cc(ccc1)N1C(=O)CCC1=O,0.18
c1ccc2nc(S(=O)CC)ccc2c1,2.43
c1cc(OC)ccc1S(=O)(=O)C2=COC(S(=O)(=O)N)=C2,1.17
COC(=O)C1CC1S(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O,1.33
COC(=O)C1(CC1)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O,1.33
c1cc(OC)ccc1S(=O)(=O)C2=CSC(S(=O)(=O)N)=C2,1.36
c1cc(C)ccc1S(=O)(=O)C2=COC(S(=O)(=O)N)=C2,1.49
c1(OC(=O)C)ccccc1C(=O)OCC(=O)N,0.22
c1(OC(=O)C)cccc(OC(=O)C)c1C(=O)N,-0.62
c1cc(C)ccc1S(=O)(=O)C2=CSC(S(=O)(=O)N)=C2,1.63
COc1ccc(O)c(c1)C2=NC(CS2)C(O)=O,1.6
COc2ccc(C1=NC(CS1)C(O)=O)c(O)c2,1.5
CC1(CSC(=N1)c2cc(O)ccc2O)C(O)=O,1.3
CC1(CSC(=N1)c2ccc(O)cc2O)C(O)=O,1.3
c1ccccc1C(=O)OCC(=O)NC(=O)C,1.24
O=CNC=Cc1ccc(OC(=O)C)cc1,1.32
CC(=O)OC1=CC=C(\C=C\NC=O)C=C1,1.32
CC(=O)OCN1C(=O)c2ccccc2C1,0.99
c1cccc(OC)c1N2C(=O)CCC2(=O),-0.02
COc1ccc(cc1)N1C(=O)CCC1=O,0.15
C1=CSC=C1CC2=C(NC3=C2N=C(NC3=O)N)N,1.08
COC1=NC(NC(=O)NS(=O)(=O)C2=C(SC=C2)C(O)=O)=NC(C)=N1,0.02
c1cc2NC(CCCC(=O)O)=NS(=O)(=O)c2cc1Cl,0.83
C(c1ccccc1)n2cccc2,2.71
CN1C(C)=C(I)C(=O)N1c1ccccc1,1.27
NC(CC1=CNC2=CC=CC(F)=C12)C(O)=O,-1.07
NC(CC1=CNC2=CC(F)=CC=C12)C(O)=O,-0.78
NC(CC1=CNC2=CC=C(F)C=C12)C(O)=O,-0.71
CC(C)C(=O)NC1=C(C=C(C=C1)S(=O)(=O)C(F)(F)F)N(=O)=O,3.1
CC(C)C(=O)NS(=O)(=O)C1=CC(=CC(=C1)[N+]([O-])=O)C(F)(F)F,3.1
CC(C)C(=O)NS(=O)(=O)C1=CC=C(C=C1[N+]([O-])=O)C(F)(F)F,3.1
c1cc(N(=O)(=O))ccc1C(O)C(CO)NC(=O)C(F)(F)F,1.07
CC(C)(O)C(=O)Nc1cc(c(cc1)[N+]([O-])=O)C(F)(F)F,2.7
CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F,3.35
NC2=NCC(COc1cccc(c1)C(F)(F)F)O2,2.35
FC1=CC=CC(F)=C1C(=O)N1CCCC1,1.88
COC(=O)C1(CC1)S(=O)(=O)c1ccc(Cl)cc1,2.03
C=CCOc1ccc(CC(O)=O)cc1Cl,2.48
CCOC(=O)\C=C\OC1=CC=CC=C1Cl,3.55
c1(Cl)ccccc1OC=CC(=O)OCC,3.55
Nc2ncc(Cc1ccccc1Cl)c(N)n2,2.24
c1nc(N)nc(N)c1Cc2cc(Cl)ccc2,2.29
c1(Cl)cc2NC(CCCC(=O)O)=NS(=O)(=O)c2cc1,0.83
CNc1cccc2ccccc21,2.88
c1ccc2cccnc2c1CC,2.93
NC1=NC(N)=C(C=C1)N=NC1=CC=CC=C1,1.73
NC(CC1=C[N]C2=CC=CC=C12)C(O)=O,1.46
Cc1c[n]c2ccc3c([n]c(N)[n]3C)c2[n]1,1.01
CSC1=NN=C(C(=O)C1N)C1=CC=CC=C1,2.14
c1ccccc1S(=O)(=O)CCn2c(N(=O)(=O))ncc2,0.52
O1C(N(=O)=O)=CC=C1C=C2C(=O)N=C(NC(C)C)S2,1.29
CC(C)N=C1NC(=O)/C(=C/C2=CC=C(O2)[N+](=O)[O-])/S1,1.29
CC(C)NC1=NC(=O)\C(S1)=C/C1=CC=C(O1)[N+]([O-])=O,1.29
O1C(N(=O)=O)=CC=C1C=C2C(=O)N=C(NCCC)S2,1.24
CCCN=C1NC(=O)/C(=C/C2=CC=C(O2)[N+](=O)[O-])/S1,1.24
CCCNC1=NC(=O)\C(S1)=C/C1=CC=C(O1)[N+]([O-])=O,1.24
[O-][N+](=O)c1[n]cc[n]1CCOc1ccccc1,1.89
c1cc(N(=O)(=O))ccc1OCCn2cncc2,1.69
NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1,0.35
NC1=CC=C(C=C1)S(=O)(=O)\N=C1/NC=CC=C1,-0.02
CNC1=C(C=O)C(=O)N2C=CC=C(C)C2=N1,2.68
NNC(=O)NC1=C2C=CC=CC2=CC=C1,0.9
NC(=O)c2cccc(Cn1cccn1)c2,0.71
NC(=O)c2cccc(Cn1ccnc1)c2,-0.01
Cc1c(N=O)c(C)[n][n]1-c1ccccc1,2.28
ClC1=CC=C(CCN2CCN\C2=C/N(=O)=O)C=N1,-0.23
Clc1ccc(CN2CCCNC2=CN(=O)=O)cn1,-0.62
ClC1=CC=C(CN2CCCN\C2=C/N(=O)=O)C=N1,-0.62
NC1=NC=NC2=C1C=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,-0.8
CSC1=NC2=C(N=CN=C2N1[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)O)N,-2.03
CSc1[n]c2c(N)[n]c[n]c2[n]1C1OC2COP(O)(=O)OC2C1O,-2.03
c1cc(N(=O)(=O))ccc1C=NNP(=O)(N2CC2)N3CC3,0.45
C1CN1P(=O)(N/N=C\C2=CC=C(C=C2)[N+](=O)[O-])N3CC3,0.45
O=N(=O)C1=CC=C(\C=N\NP(=O)(N2CC2)N2CC2)C=C1,0.45
CCCSc1cccc2nc(N)nc(N)c12,2.85
CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0.09
CSC1=C2N=CN(C3OC(CO)C(O)C3O)C2=NC=N1,0.09
NC1=NC=NC2=C1C=CN2C1OC(CO)C(O)C1O,-0.8
Cc1cc(Cl)ccc1OCC(=O)SCC,4.05
n1c(OC)nc(OC)cc1n2nc(C)cc2OC,1.86
Cn1c(ncc1N(=O)=O)C2=NOC3CCCCC23,2.22
c1nc(O)c2cnn(COC(=O)C(C)(C)C)c2n1,1.07
CC(C)(C)C(=O)OCN1N=CC2=C1N=CNC2=O,1.07
CC(C)(C)C(=O)OCn1cc2C(=O)NC=Nc2n1,0.79
CC1=CC=C(CN2CCN\C2=C/N(=O)=O)C=N1,-0.59
Cc1ccc(CN2CCNC2=CN(=O)=O)cn1,-0.59
COc1cc(C)[n][n]1-c1[n]c(cc(C)[n]1)OC,1.26
n1c(C)nc(OC)cc1n2nc(C)cc2OC,1.54
CC1(C)N=C(N)N=C(N)N1c1cc(ccc1)[N+]([O-])=O,0.06
N1=NN(C)N=C1Oc(c2)ccc(c2)NC(=O)N(C)C,0.63
C1(N(=O)=O)=CN=C(C)N1CC(O)CN2C(N(=O)=O)=CN=C2C,0.31
CC(C)C1=C2C(=O)O[Pt]3(N[C@@H]4CCCC[C@H]4N3)OC2=C(C)C=C1,3.4
[CH3:14][O:13][C:11](=[O:12])[CH2:10][C@@H:8]([CH3:9])[S:7][C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]1,2.61
COC(=O)CC(C)SC1=CC=CC=C1,2.61
[CH3:13][CH:12]([CH3:14])[O:11][C:9](=[O:10])[CH2:8][S:7][C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]1,2.53
[CH3:14][O:13][C:11](=[O:12])[C@@H:9]([CH3:10])[CH2:8][S:7][C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]1,2.63
COC(=O)C(C)CSC1=CC=CC=C1,2.63
[CH3:14][CH2:13][O:12][C:10](=[O:11])[CH2:9][CH2:8][S:7][C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]1,2.72
OC(=O)CCCCc1ccccc1,2.94
c1ccccc1OC(=O)CC(C)C,3.18
CC(=O)Oc1ccccc1C(C)C,2.78
CCCc1ccc(CC(O)=O)cc1,3.0
CCCCOC(=O)c1ccccc1,3.84
CCCCc1ccc(cc1)C(O)=O,3.97
CCOC(=O)CCc1ccccc1,2.73
COC(=O)CCCc1ccccc1,2.77
CC(C)(C)c1ccc(cc1)C(O)=O,3.85
CC(=O)c1ccc(cc1)C(C)C,2.98
CC(C)(C)C(=O)c1ccccc1,3.0
CC(=O)CCCc1ccccc1,2.42
CC1=CC(=NN1C2=CC(=NC(=N2)C)OC)OC,1.54
CN1C(C)=CC(=O)N1c2nc(C)nc(OC)c2,0.7
CC1=CC(=O)N(C)N1c2nc(C)nc(OC)c2,0.38
CC(=O)N[C@H](CO)[C@@H](C1=CC=C(C=C1)[N+](=O)[O-])O,-0.03
C1COCCN1Cc2cc3cc(S(=O)(=O)N)oc3s2,0.88
NC(=O)OCC(COC(N)=O)C1=CC=CC=C1,0.3
c1cc(N(=O)(=O))oc1C=CC(=O)NCC(C)C,2.23
CC(C)CNC(=O)\C=C\C1=CC=C(O1)N(=O)=O,2.23
c1cc(N(=O)(=O))oc1C=CC(=O)NC(C)CC,2.28
CCC(C)NC(=O)\C=C\C1=CC=C(O1)N(=O)=O,2.28
CC(=O)Nc1cc(ccc1OCCC)[N+]([O-])=O,1.6
c1(OCC)ccc(N(=O)=O)cc1NC(=O)CC,1.85
c1cc(N(=O)(=O))oc1C=CC(=O)NCCCC,2.36
CCCCNC(=O)\C=C\C1=CC=C(O1)N(=O)=O,2.36
CN(C)CCOC(=O)c1ccc(N(=O)=O)cc1,1.7
c1cc(N(=O)(=O))oc1C=CC(=O)NC(C)(C)C,2.33
CC(C)(C)NC(=O)\C=C\C1=CC=C(O1)N(=O)=O,2.33
N[C@@H](CC1=CC=CC=C1)C(=O)NCC(O)=O,-0.5
[H]N([H])C([H])([H])C(=O)N([H])[C@]([H])(C([O-])=O)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H],-0.56
NCC(=O)NC(CC1=CC=CC=C1)C(O)=O,-4.4
CC(=O)c1ccc(cc1)NC(=O)N(C)OC,1.22
C1C(C)N2C(=O)C(C(=O)OC)=CN=C2CC1,0.16
CC(=O)NN=Cc1c(CO)ccc(C)c1O,1.71
c1cc(N(=O)(=O))ccc1C(O)C(CO)NC(=O)C,-0.03
c1(N(=O)=O)cc(C)ccc1S(=O)(=O)NC(=O)C(C)C,2.17
Cc1ncnc2n(cnc12)C3CCC(CO)O3,-0.12
c1ccccc1S(=O)(=O)NC(C(=O)O)CCC(=O)N,0.33
NC(=O)CCCC[n]1[n]c2ccccc2[n]1,1.01
c1ccc2nnn(CCCCC(=O)N)c2c1,0.58
C1=CC2=NN(C(C)CCC(=O)N)N=C2C=C1,1.35
CC1=CC(=O)N(C)N1c2nc(C)cc(C)n2,0.51
n1c(C)cc(C)nc1n2nc(OC)cc2C,1.82
n1c(C)cc(C)nc1n2nc(C)cc2OC,0.73
n1c(C)nc(C)cc1n2nc(OC)cc2C,2.6
CN1C(C)=CC(=O)N1c2nc(C)nc(C)c2,0.24
CC(C)Oc1cccc2nc(N)nc(N)c12,2.05
CN(CC=C)N=Nc1ccccc1C(=O)N,2.91
CN(CC=C)\N=N\C1=CC=CC=C1C(N)=O,2.91
c1cc(N=NN(C)CC=C)ccc1C(=O)N,2.09
CN(CC=C)\N=N\C1=CC=C(C=C1)C(N)=O,2.09
c1cc2N=NN(C(CCC)C(=O)N)c2cc1,1.38
C1=CC2=NN(C(CCC)C(=O)N)N=C2C=C1,1.75
[CH3:5][CH2:4][O:3][P@@:2](=[O:1])([O:6][CH3:7])[S:8][CH2:9][N:10]1[N:11]=[N:12][C:13]2=[C:18]([CH:17]=[CH:16][CH:15]=[CH:14]2)[C:19]1=[O:20],1.63
O=C(NP(=O)(N1CC1)N1CC1)c1ccccc1,0.81
CC(C)(C)NSc1[n]c2ccccc2[s]1,4.67
CC(C)C1=C2O[Pt]3(N[C@@H]4CCCC[C@H]4N3)OC(=O)C2=C(C)C=C1,4.3
CC(C)C1O[C@@H]2CN[Pt]3(NC[C@H]2O1)OC(=O)C1=C(C=CC(C)=C1O3)C(C)C,4.3
CC(C)C1O[C@@H]2CN[Pt]3(NC[C@H]2O1)OC(=O)C1=C(C)C=CC(C(C)C)=C1O3,3.4
N1CCNC1=Nc2c(OC)cc(C)cc2,1.64
CCC1=CC=C(C=C1)\N=N\N(C)C(C)=O,3.36
c1cc(CC)ccc1N=NN(C)C(=O)C,3.36
[Cl-].CN1C=C[N+](CCCCC#C)=C1\C=N\O,-2.02
N1CCNC1=Nc2c(C)cccc2C,1.45
CC1=C(C(=CC=C1)C)NC2=NCCN2,1.45
CC1=CC=C(N=C2NCCN2)C(C)=C1,1.79
Cc1ccc(NC2NCCN=2)c(C)c1,1.79
CCCC(C)[n]1[n]c2ccccc2[n]1,3.42
c1ccc2nnn(C(C)CCC)c2c1,2.95
CCCCC[n]1[n]c2ccccc2[n]1,3.63
c1ccc2nnn(CCCCC)c2c1,3.22
[Br-].C[N+](C)(C)CC1=CC=CC(=C1)C#N,-3.05
C1CC(CCN1)c1ccccc1,2.39
c1cc2CCC(NC)Cc2cc1,2.38
CN(C)C\C=C\C1=CC=CC=C1,2.61
c1ccccc1C=CCN(C)C,2.61
CC(C)(C)NC(=S)NC1=CC=C(F)C=C1,2.71
COC1=CC(C)=CC=C1NC1=NCCN1,1.64
N1CCNCC1C(=O)Nc2ccccc2,0.48
[Cl-].CN1C=C[N+](CC2CCCN2S(=O)(=O)C(F)(F)F)=C1C=NO,-1.33
c1ccc2nnn(CCCCCO)c2c1,1.51
CC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O,-1.35
C1(=O)N=C(NC(=O)C)C=CN1C2C(O)C(O)C(CO)O2,-1.35
CNC(=O)OCc1cccc(COC(=O)NC)[n]1,0.24
c1cc(OCC)ccc1NC(=O)NNC(=O)C,0.51
CN(C)c1ccccc1C(=O)NNC(=O)C,1.49
C1C(C)N2C(=O)C(C(=O)N)=CN(C)C2=CC1,0.12
CCOC(=O)C1=CC=C(C=C1)\N=N\N(C)C,3.66
CCOC(=O)c1ccc(N=NN(C)C)cc1,3.66
COC1=CC(N=C2NCCN2)=C(OC)C=C1,0.97
COc1ccc(cc1NC1NCCN=1)OC,0.97
[Cl-].CN1C=C[N+](COC(C)(C)C#C)=C1\C=N\O,-1.62
[Cl-].CC#CC(C)OC[N+]1=C(\C=N\O)N(C)C=C1,-1.74
[Cl-].CC(CC#C)OC[N+]1=C(\C=N\O)N(C)C=C1,-2.1
[Cl-].CCC(OC[N+]1=C(\C=N\O)N(C)C=C1)C#C,-1.49
[Cl-].CN1C=C[N+](CCCOCC#C)=C1\C=N\O,-2.27
[Cl-].CC#CCCOC[N+]1=C(\C=N\O)N(C)C=C1,-1.99
[Cl-].CN1C=C[N+](COCCCC#C)=C1\C=N\O,-2.1
OCCCCC[n]1[n]c2ccccc2[n]1,2.09
C1=C(F)C(=O)NC(=O)N1C(=O)OCCCCCC,2.04
C[N+](C)(C)CC1=CC(=CC=C1)C(F)(F)F,-1.35
COc1ccc(CCCC(O)=O)cc1,2.33
O=C1N(C)C(=O)NC(=O)C1(C(C)C)CC(Br)=C,2.11
[CH3:1][CH2:2][CH2:3][S:4][P@:5](=[O:6])([O:7][CH2:8][CH3:9])[O:10][C:11]1=[C:17]([Cl:18])[CH:16]=[C:14]([Br:15])[CH:13]=[CH:12]1,4.68
CCCSP(=O)(Oc1ccc(Br)cc1Cl)OCC,4.68
CC1(C)C2CCC1(C)c3ssc(=S)c23,3.8
CC(C)COC(=O)c1cc(O)c(O)c(O)c1,2.46
CCCCOC(=O)c1cc(O)c(O)c(O)c1,2.41
C.CCCC(=O)C1C=C([O-])C(CC1=O)C([O-])=O,-2.9
OCCOCCOC(=O)c1ccccc1,1.16
CCOc1ccc(cc1OCC)C(=O)O,2.37
[CH3:15][O:14][CH2:13][CH2:12][O:11][C:9](=[O:10])[CH2:8][S:7][C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]1,1.02
CC(C)c1ccccc1OCC(O)=O,2.84
CC(C)c1cc(ccc1)OCC(O)=O,2.59
CC(C)c1ccc(cc1)OCC(O)=O,2.69
COC1=CC(CCC(C)=O)=CC=C1O,0.4
CCOc1ccc(cc1)C(=O)OCC,3.6
c1cc(OCCC)ccc1CC(=O)O,2.31
CCCc1cc(ccc1)OCC(O)=O,2.71
CCCCOC(=O)c1ccccc1O,4.63
CCCCOC(=O)c1ccc(O)cc1,3.57
CCCCOc1ccc(cc1)C(O)=O,3.57
CN(C)C(=O)Nc1cc(C)c(Br)c(C)c1,2.92
CN(C)C(N(C)C)=S(I)c1c(Cl)cc(Cl)cc1,0.47
[Br-].C[N+](C)(C)Cc1cc(ccc1)C(F)(F)F,-1.35
CN(C)C(N(C)C)=S(I)c1cc(Cl)cc(Cl)c1,0.52
CN1CCN(CC1)c1[n]c(NC(C)=O)c([n]c1Cl)[N+]([O-])=O,0.5
CCN(CC1=CC=C(Cl)N=C1)C(\NC)=C/[N+]([O-])=O,-0.66
CCN(Cc1c[n]c(Cl)cc1)/C(=C/[N+]([O-])=O)/NC,-0.66
CCCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,2.81
C(C)(C)NNC(=O)COc1c(Cl)cccc1,1.82
CC(C)NNC(=O)COc1ccc(Cl)cc1,2.02
C(C)(C)NNC(=O)COc1cc(Cl)ccc1,1.91
CN(C)C(N(C)C)=S(I)c1ccc(Cl)cc1N(=O)=O,-0.09
O=P(OC)(Oc1c(Cl)cc(Cl)c(Cl)c1)NCC(C)C,3.86
O=P(OC)(Oc1c(Cl)cc(Cl)c(Cl)c1)NC(C)CC,3.99
O=P(OC)(Oc1c(Cl)cc(Cl)c(Cl)c1)NCCCC,4.18
O=P(OC)(Oc1c(Cl)cc(Cl)c(Cl)c1)NC(C)(C)C,3.83
O=P(OCC)(OCC)Oc1c(Cl)cc(SC)cc1Cl,3.72
CCOP(=S)(Oc1ccc(Cl)cc1Cl)SCCC,5.67
c1c(Cl)c(Cl)ccc1C(O)CNC(C)C,3.32
CN(C)C(N(C)C)=S(I)c1c(Cl)c(Cl)ccc1,0.29
CN(C)C(N(C)C)=S(I)c1cc(Cl)c(Cl)cc1,0.49
CN(C)C(N(C)C)=S(I)c1c(Cl)cccc1Cl,0.0
CN(C)C(N(C)C)=S(I)c1c(Cl)ccc(Cl)c1,0.05
CC(=O)N\N=C\C1=C(CO)C=CC(C)=C1O,1.71
CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N,-0.87
CN1C(=O)NC(=O)C(CC=C)(CC=C)C1=O,1.55
CN(C)C(=O)COC(=O)c1ccccc1,1.07
CC(=O)CC(=O)NC1=C(C)C=CC=C1,0.85
O=C1CCCN1Cc1ccccc1,1.25
CC(C)Oc1ccc(CC#N)cc1,2.53
[CH3:13][C:11](=[O:12])[NH:10][C@@H:9]1[CH2:8][C@H:7]1[C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]1,1.43
c1ccccc1C2CC2NC(=O)C,1.43
CN(C)C(=O)\C=C\C1=CC=CC=C1,1.73
c1ccccc1C=CC(=O)N(C)C,1.73
COc2ccc(Nc1nc(N)nc(O)n1)cc2OC,1.76
n1c(N)nc(N)nc1c2ccccc2OCC,1.03
CN(C)N=NC1=CC=CC=C1C(=O)NCC#N,1.79
CN(C)\N=N/C1=CC=CC=C1C(=O)NCC#N,1.79
CN(C)/N=N/c1ccccc1C(=O)NCC#N,1.79
n1c(N)nc(N)c(Cc2ccc(N)cc2)c1,0.22
n1c(N)nc(N)nc1c2ccccc2CC,1.65
C1CN(CCN1)c1[n][s]c2ccccc21,2.14
CC(C)[C@@H](C(=O)O)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],2.88
N(=O)(=O)c1cc(N(=O)=O)c(NC(C(=O)O)C(C)C)cc1,2.88
CCCC(C(=O)O)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],2.88
CC1=C(C)N=C(NS(=O)(=O)C2=CC=C(N)C=C2)O1,0.59
O=C(Oc1ccccc1)N1CCCC1,2.73
CNC(=O)OC1=CC(CCC=O)=CC=C1,1.49
CN2CC(O)N(C(=O)Nc1ccccc1)C2=O,1.44
CCNC(=O)COC(=O)c1ccccc1,1.28
CCC(=O)c1cc(N(=O)(=O))c(S(=O)CC)cc1,2.8
CC(=O)OC1=CC=C(C=C1)C[C@@H](C(=O)O)N,-1.33
c1cc(OC(=O)C)ccc1CC(N)C(=O)O,-1.33
CC(=O)OCN1C(=O)C2=C(CCCC2)C1=O,1.15
CC(=O)OCN1C(=O)C2CC=CCC2C1=O,0.97
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O,1.32
CC(=O)NC(CC1=CC=C(O)C=C1)C(O)=O,1.32
[CH3:7][CH2:6][O:5][C:3](=[O:4])[C:2]1=[CH:8][CH:9]=[CH:10][C:11](=[N:1]1)[C:12](=[O:13])[O:14][CH2:15][CH3:16],0.15
O1C(=O)C2C3C=CC(C3)C2C1OC(=O)NC,0.63
c1(O)ccccc1C(=O)OCC(=O)N(C)C,1.21
CNC(=O)Oc1cccc2OC(C)(C)Oc21,1.7
CC1=CC(=CC=C1)N1CC(CO)OC1=O,1.26
CC(=O)c1ccccc1OC(=O)N(C)C,0.93
CN(C)C(=O)Oc1cc(C(=O)C)ccc1,1.18
CN(C)C(=O)Oc1ccc(cc1)C(=O)C,1.27
CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O,0.93
O=C(NC(C(=O)O)Cc(cccc1)c1)C,0.93
CCC(=O)C1=CC(OC(=O)NC)=CC=C1,1.49
CNC(=O)Oc1ccc(C(=O)CC)cc1,1.55
CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C,1.01
O=N(=O)\C=C1/NCCN1CC1=CC=CC=C1,0.33
c1cccc(N(=O)=O)c1SCC(=O)OC(C)C,2.76
N#CC(c1ccccc1)C(C)C,2.33
O=P(N1CC1)(N2CC2)NC(=O)c3c(I)cccc3,1.05
O=P(N1CC1)(N2CC2)NC(=O)c3ccc(I)cc3,2.25
O=P(N1CC1)(N2CC2)NC(=O)c3cc(I)ccc3,1.91
C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)CI)O)[N+](=O)[O-],1.03
c1cc(N(=O)(=O))ccc1C(O)C(CO)NC(=O)C(I),1.03
COc1ncnc2n(cnc12)C3OC(CO)CC3F,0.25
Fc1ccc(cc1)C(=O)NP(=O)(N2CC2)N3CC3,0.86
c1cc(N(=O)(=O))ccc1C(O)C(CO)NC(=O)C(F),0.15
C1=C(F)C(=O)NC(=O)N1C(=O)OC2CCCCC2,1.42
CCCCC(=O)NC1=CC=C(F)C(=C1)[N+]([O-])=O,3.04
CCN(CC)c1c(cc(c(N)c1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O,4.3
CCN(CC)C1=C(C(N)=C(C=C1C(F)(F)F)[N+]([O-])=O)[N+]([O-])=O,4.3
CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C,2.02
CC(C)C(=O)Nc1cc(ccc1S(=O)(=O)N)C(F)(F)F,2.45
CC(C)C(=O)NS(=O)(=O)c1ccc(cc1N)C(F)(F)F,2.56
FC(F)(F)c1cc(ccc1)N1CCNCC1,2.43
c1cc(Cl)ccc1S(=O)(=O)CC(=O)OC(C)C,2.04
c1cc(Cl)cc(C)c1OC(C(=O)O)CC,3.47
OC(=O)C(CC)(Oc1ccc(Cl)cc1)C,2.9
C1C=C(CCN1)c1ccccc1,1.99
C1[C@@H]2C[C@@H]([C@H]1C3=CC=CC=C23)N,2.09
O=N(=O)C=C1NCCN1Cc2ccccc2,0.33
C1=CC2=NN(CCCCC(=O)O)N=C2C=C1,0.94
C1=CC2=NN(C(C)CCC(=O)O)N=C2C=C1,0.69
c1cc2N=NN(C(C)CCC(=O)O)c2cc1,0.15
C1=CC2=NN(C(C)C(=O)OCC)N=C2C=C1,2.38
c1cc2N=NN(C(C)C(=O)OCC)c2cc1,1.87
C1=CC2=NN(CCC(=O)OCC)N=C2C=C1,2.12
c1cc2N=NN(CCC(=O)OCC)c2cc1,1.6
c1cc(N=NN(C)C)ccc1C=CC(=O)O,2.66
CN(C)\N=N\C1=CC=C(\C=C\C(O)=O)C=C1,2.66
[Cl-].COC[N+]1=C(\C=N\O)N(C)C2=CC=CC=C12,-0.97
N[C@@H](CC1=CNC2=CC=CC=C12)C(N)=O,0.3
CN1N(C(=O)C(N)=C1C)C1=CC=CC=C1,1.0
COC1=CC=CC(CN2C=C(N)C=N2)=C1,1.55
CC1=C(C#N)C(C)(C)C(=C(C)N1)C#N,2.47
C1=CC2=NN(C3CCCC3)N=C2C=C1,3.04
c1cc2N=NN(C3CCCC3)c2cc1,2.61
c1cc(N(=O)=O)ccc1SCC(=O)OC(C)C,2.79
c1cc(N(=O)(=O))oc1C=CC(=O)OC(C)(C)C,3.06
CCOC(=O)C1=CN=C2CCCCN2C1=O,0.15
NC(=O)C(c1ccccc1)(CC)C(=O)N,0.13
O=NN1CCC(CC1)c1ccccc1,2.59
O=C1N2CCCCC2=NC2=C1CCC2,0.72
O=C1N2CCCC2=NC2CCCC=C12,0.22
O=C1C2=C(N=C3N1CCC3)CCCC2,0.83
c1ccccc1CCC=NNC(=O)C,1.8
CC(=O)N\N=C\CCC1=CC=CC=C1,1.8
c1cnccc1C2=CCN(C)CC2,1.25
c1cc(I)ccc1N2C(C)(C)N=C(N)N=C2N,1.39
CC(C)(C)N(=O)=Cc1ccc(F)cc1,1.42
CC1=NC2=C(N=CN=C2N1[C@H]3[C@H](C[C@H](O3)CO)F)N,0.1
O1C(CO)CC(F)C1N2c3ncnc(N)c3N=C2C,0.1
Cc1[n]c2c([n]c[n]2[C@@H]2O[C@H](CO)C[C@@H]2F)c(N)[n]1,0.12
CC1=NC(N)=C2N=CN(C3OC(CO)CC3F)C2=N1,0.12
CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@H](C[C@H](O3)CO)F,0.27
O1C(CO)CC(F)C1N2c3ncnc(NC)c3N=C2,0.27
CC1(C)N=C(N)N=C(N)N1c1ccc(F)cc1,0.37
c1cc(F)ccc1C=NNP(=O)(N2CC2)N3CC3,0.45
C1CN1[P+](N/N=C\C2=CC=C(C=C2)F)(N3CC3)[O-],0.45
FC1=CC=C(\C=N\NP(=O)(N2CC2)N2CC2)C=C1,0.45
CCC(C1=CC=CC=C1)(C(=O)N)C(=O)N.O,0.13
c1ccccc1C(=O)NCC(=O)NCC,0.58
CNC(=O)N(C)C(=O)Nc1cc(OC)ccc1F,2.14
c1ccccc1CC(C(=O)N)NC(=O)C,-0.04
COc1ccccc1OCC2CN=C(N)O2,0.85
COc2cccc(OCC1CN=C(N)O1)c2,1.34
c1cc(OC)ccc1OCC2CN=C(N)O2,1.26
CN(C)C(=O)OCc1ccc(C(=O)N)cc1,0.77
O=C(NC1=O)C(C2=CCCCC2)(C)C(N1)=O,1.6
CC(C)(C)[N+](\[O-])=C\C1=C(C=CC=C1)[N+]([O-])=O,0.8
CC(C)(C)N(=O)=Cc1ccccc1N(=O)=O,0.8
CC(C)(C)[N+](\[O-])=C\C1=CC=CC(=C1)[N+]([O-])=O,1.3
CC(C)(C)N(=O)=Cc1cccc(c1)N(=O)=O,1.3
CC(C)(C)[N+](\[O-])=C\C1=CC=C(C=C1)[N+]([O-])=O,1.4
CC(C)(C)N(=O)=Cc1ccc(cc1)N(=O)=O,1.4
[O-][N+](=O)c1ccc(cc1)N1CCCCC1,3.26
c1ccccc1C2OCCN(N=O)C2C,2.09
Cc1ccccc1OCC2CN=C(N)O2,1.69
Cc2cccc(OCC1CN=C(N)O1)c2,1.75
c1cc(C)ccc1OCC2CN=C(N)O2,1.79
CC(=O)c1cc(ccc1)NC(=O)N(C)C,0.95
CC(=O)NC(=O)C(N)CC1=CC=CC=C1,-0.04
CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N,-0.04
COC1=CC=C(F)C(=C1)N(C(N)=O)C(=O)N(C)C,2.14
COC(=O)CC(CN)C1=CC=C(Cl)C=C1,0.48
CC(C)(C)OC(=O)\C=C\C1=CC=C(O1)N(=O)=O,3.06
Cc1cc(Br)cc(c1O)C(=O)NC(C)C,4.19
CC(C)(C)[N+](\[O-])=C\C1=CC=C(Br)C=C1,2.0
CC(C)(C)N(=O)=Cc1ccc(Br)cc1,2.0
c1cc(Br)ccc1N2C(C)(C)N=C(N)N=C2N,1.09
c1(C)cc(Br)cc(C)c1N=C2NCCN2,2.8
CC1=CC(=CC(=C1NC2=NCCN2)C)Br,2.8
S=C=NCCCCc1ccccc1,4.0
c1cccc(N(=O)=O)c1S(=O)(=O)CC(=O)OC(C)C,1.72
c1cc(N(=O)=O)ccc1S(=O)(=O)CC(=O)OC(C)C,1.8
COC(=O)C(C)(C)S(=O)(=O)c1ccc(cc1)N(=O)=O,1.38
[CH3:17][CH:16]([CH3:18])[O:15][C:13](=[O:14])[CH2:12][S@:10](=[O:11])[C:9]1=[CH:1][CH:2]=[CH:3][CH:4]=[C:5]1[N:6](=[O:7])=[O:8],1.59
N(=O)(=O)c1ccccc1S(=O)CC(=O)OC(C)C,1.59
[CH3:17][CH:16]([CH3:18])[O:15][C:13](=[O:14])[CH2:12][S@@:10](=[O:11])[C:9]1=[CH:1][CH:2]=[C:3]([CH:7]=[CH:8]1)[N:4](=[O:5])=[O:6],1.64
c1cc(N(=O)=O)ccc1S(=O)CC(=O)OC(C)C,1.64
CC(C)COC(=O)\C=C\C1=CC=C(O1)N(=O)=O,3.14
c1cc(N(=O)(=O))oc1C=CC(=O)OCC(C)C,3.14
CCC(C)OC(=O)\C=C\C1=CC=C(O1)N(=O)=O,3.09
c1cc(N(=O)(=O))oc1C=CC(=O)OC(C)CC,3.09
CCCCOC(=O)\C=C\C1=CC=C(O1)N(=O)=O,2.83
c1cc(N(=O)(=O))oc1C=CC(=O)OCCCC,2.83
O1CCN(C)CC1(O)c2ccc(Br)cc2,1.57
CC(C)CNC(=O)Nc1ccc(Cl)c(Cl)c1,4.48
N(C)(C)CCOC(=O)c1ccc(Cl)cc1,2.63
c1cc(N)ccc1C(O)C(CO)NC(=O)C(Cl)Cl,-0.29
CC(C)N(C(=O)CCl)c1ccccc1,2.18
CCN(CC)C(=O)c1ccccc1Cl,2.1
CC(C)(C)[N+](\[O-])=C\C1=CC=C(Cl)C=C1,2.4
CC(C)(C)N(=O)=Cc1ccc(Cl)cc1,2.4
c1cc(Cl)ccc1C=NNP(=O)(N2CC2)N3CC3,0.13
C1CN1[P+](N/N=C\C2=CC=C(C=C2)Cl)(N3CC3)[O-],0.13
ClC1=CC=C(\C=N\NP(=O)(N2CC2)N2CC2)C=C1,0.13
C=CCSCC1NS(=O)(=O)c2cc(c(Cl)cc2N1)S(N)(=O)=O,1.17
N1CCNC1=Nc2c(OC)cc(OC)c(Cl)c2,1.38
COC1=CC(=C(C=C1NC2=NCCN2)Cl)OC,1.38
CC1=CC(Cl)=CC(C)=C1N=C1NCCN1,2.5
Cc1cc(Cl)cc(C)c1NC1NCCN=1,2.5
CC1=CC(C)=C(N=C2NCCN2)C(Cl)=C1,2.1
Cc1cc(Cl)c(NC2NCCN=2)c(C)c1,2.1
CN1CCc2c(Cl)cccc2CC1,2.92
CN(C)C(N(C)C)=S(I)c1c(Cl)c(Cl)c(Cl)cc1,0.95
CN(C)C(N(C)C)=S(I)c1cc(Cl)c(Cl)c(Cl)c1,0.74
CN(C)C(N(C)C)=S(I)c1c(Cl)cc(Cl)cc1Cl,0.05
CN(C)C(N(C)C)=S(I)c1c(Cl)cc(Cl)c(Cl)c1,0.68
CCOC(=O)C(=N/NC1=C(Cl)C=CC=C1)\C#N,3.38
c1cccc(Cl)c1NN=C(C(#N))C(=O)OCC,3.38
Nc1[n]c(cc(N)[n+]1[O-])NC1CCCCC1,1.62
Clc1c(c(c2cc(ccc2c1Cl)Cl)Cl)Cl,7.0
O=C1C=C(Br)C(=O)c2ccccc12,2.44
Clc1ccc(Cl)c2cc(Cl)c(Cl)cc12,5.81
[Cl:2][C:1]1=[CH:14][C:13]2=[C:7]([C:8]([Cl:9])=[CH:10][CH:11]=[CH:12]2)[C:5]([Cl:6])=[C:3]1[Cl:4],5.77
[Cl:3][C:2]1=[CH:4][C:5]2=[C:12]([C:13]([Cl:14])=[CH:1]1)[C:10]([Cl:11])=[CH:9][C:7]([Cl:8])=[CH:6]2,6.19
Clc1cc(Cl)c2cc(Cl)cc(Cl)c2c1,6.19
ClC1=C(Cl)C(=O)C2=CC=CC=C2C1=O,2.83
O=C1C(Cl)=C(Cl)C(=O)N1c1ccc(F)cc1,2.3
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C=C,5.4
ClC1=CC(Cl)=C2C=C(Cl)C(Cl)=C(Cl)C2=C1,6.87
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)\C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,3.3
[CH3:11][CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][CH2:5][CH2:4][O:3][C:2]([CH3:12])=[O:1],4.05
Clc1cc2c(c(Cl)c1Cl)c(Cl)c(Cl)cc2Cl,7.5
ClC1=CC(Cl)=C2C(Cl)=C(Cl)C(Cl)=C(Cl)C2=C1,7.58
OP(O)(=O)CN(CP(O)(O)=O)CCCCCCN(CP(O)(O)=O)CP(O)(O)=O,-4.43
NCCCNCCCCNCCCN,-0.7
CCCCCCCCN[P@](=O)(OC)SC,1.51
NCCCN1CCN(CC1)CCCN,-1.43
CC[C@@H](CO)NCCN[C@@H](CC)CO,-0.3
[I-].CCC[N+](C)(CCC)CCC,-0.98
C1=C(F)C(=O)NC(=O)N1c2ccc(Cl)cc2Cl,1.96
Clc1ccc(cc1Cl)C(=O)Nc2ncc(s2)N(=O)=O,4.14
OC(=O)C1=C2N=CC(Cl)=CC2=CC=C1Cl,3.6
[Cl:3][C:2]1=[CH:4][C:5]2=[C:12]([CH:13]=[CH:1]1)[C:10]([Cl:11])=[CH:9][C:7]([Cl:8])=[CH:6]2,5.35
c1ccc2cc(Br)c(N=O)c(O)c2c1,2.93
Brc1ccc(cc1)C(=O)Nc2ncc(s2)N(=O)=O,3.58
CC(=O)Nc1c(Br)c(C(F)(F)F)cc(C(F)(F)F)c1,3.51
CN1C(Br)=C(Br)C(Br)=C1C1=C(Br)C(Br)=C(Br)N1C,6.7
CN1C(Cl)=C(Br)C(Br)=C1C1=C(Br)C(Br)=C(Br)N1C,6.6
CN1C(Cl)=C(Br)C(Br)=C1C1=C(Br)C(Br)=C(Cl)N1C,6.5
[O-][N+](=O)c1cc(c2c(cccc2c1)[N+]([O-])=O)[N+]([O-])=O,2.3
N#CC(C#N)=NNc1ccc(cc1)OC(F)(F)F,3.68
N#CC(C#N)=NNc1ccccc1C(F)(F)F,4.2
ClC1=C(Cl)C(Cl)(C2(Cl)Cl)C3CC(Cl)(Cl)C(Cl)C3C12Cl,6.2
[Cl:10][C@@H:9]1[CH:11]([Cl:12])[C@H:13]2[C@@H:7]([C@H:8]1[Cl:14])[C@:6]1([Cl:15])[C:5]([Cl:19])=[C:3]([Cl:4])[C@@:1]2([Cl:2])[C:16]1([Cl:17])[Cl:18],6.35
ClC1C(Cl)C2(Cl)C3C(C(Cl)C(=C3Cl)Cl)C1(Cl)C2(Cl)Cl,6.08
Cl[C@H]1[C@H]2O[C@H]2[C@H]2[C@@H]1[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl,5.4
[C@@H]12[C@@H]([C@H]([C@@H]3[C@H]1O3)Cl)[C@]4(C(=C([C@@]2(C4(Cl)Cl)Cl)Cl)Cl)Cl,4.98
[Cl:1][C@@H:2]1[C@H:3]2[O:4][C@H:5]2[C@@H:6]2[C@H:7]1[C@@:8]1([Cl:9])[C:10]([Cl:18])=[C:11]([Cl:12])[C@:13]2([Cl:14])[C:15]1([Cl:16])[Cl:17],4.98
ClC1(Cl)C2(Cl)C3C4OC4C(Cl)C3C1(Cl)C(Cl)=C2Cl,4.98
[Cl:1][C@H:2]1[CH:3]=[CH:4][C@@H:5]2[C@H:6]1[C@@:7]1([Cl:8])[C:9]([Cl:17])=[C:10]([Cl:11])[C@:12]2([Cl:13])[C:14]1([Cl:15])[Cl:16],6.1
Clc1cc2cc(Cl)c(Cl)cc2cc1,5.12
Clc1cc2ccc(Cl)cc2c(Cl)c1,5.35
CCOC(CP(=O)(OCC)OCC)OCC,0.69
[CH3:5][CH2:4][O:3][P@:2](=[O:1])([S:11][C@@H:12]([CH3:13])[CH2:14][CH3:15])[S:6][C@H:7]([CH3:8])[CH2:9][CH3:10],3.9
CC(CC)SP(=O)(OCC)SC(C)CC,3.9
CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,-0.6
CCN(CC)C(=O)N1CCN(C)CC1,0.1
O=P(N1CC1)(N2CC2)OCCOCCOCC,0.1
S=P(N1CC1)(N2CC2)OCCOCCOCC,0.38
CCOP(=O)(N1CC1(C)C)N1CC1(C)C,1.02
CCOP(=O)(N1C(C)C1C)N1C(C)C1C,1.02
CC1(CC(CC(N1[O])(C)C)NC)C,0.84
CCCCCCCCCCBr,6.43
CCCCO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O,-1.04
CCCCOC1OC(CO)C(O)C(O)C1O,-1.04
CC(C)(C)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O,1.18
CC(=C)C(=O)OCCC[Si](OC)(OC)OC,2.1
CCCCS[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O,-0.54
CCCCSC1OC(CO)C(O)C(O)C1O,-0.54
C1COCCOCCOCCOCCO1,-0.48
CC(C)CC1CC(C)(O)CCO1,1.65
CC(C)CCOC(=O)CC(C)C,3.62
[CH3:9][CH2:8][CH2:7][CH2:6][C@H:5]([CH2:10][CH3:11])[CH2:4][O:3][C:2]([CH3:12])=[O:1],4.13
CCCCC(CCCC)C(=O)O,3.2
CC(C)N(CC1CN=C(N)O1)C(C)C,0.98
CCCSC(=O)N(CCC)CCC,3.84
CCCCN(CCO)CCCC,2.65
CCN(CCCC)C(=O)SCCC,3.83
CCCCCCCCNCCO,2.75
CCCCCCCCSCCO,3.64
[CH3:14][O:1][CH2:2][C@@H:3]([CH3:13])[O:4][CH2:5][C@@H:6]([CH3:12])[O:7][CH2:8][C@H:9]([CH3:11])[OH:10],0.31
[CH3:13][CH2:12][CH2:11][CH2:10][O:1][CH2:2][C@@H:3]([CH3:9])[O:4][CH2:5][C@H:6]([CH3:8])[OH:7],1.52
CCCCCCOCCOCCO,1.7
CCCCOCCOCCCC,2.48
CC(C)CCOCCC(C)C,4.25
CCCCCOCCCCC,4.04
[I-].CC1CC(C[N+](C)(C)C)CC1O,-2.6
NC(N)=NCCN1CCCCCCC1,0.8
O=P(N(C)C)(N2CCCC2)N3CCCC3,1.88
CCCCCN(CCCCC)N=O,3.86
CCCCCCCCN1CCN[Pt]1(Cl)Cl,0.4
[I-].CC1CCC(C[N+](C)(C)C)C1,-1.5
[Br-].CC1CCCC1C[N+](C)(C)C,-1.5
[Br-].CC1CCC(C[N+](C)(C)C)C1,-1.5
CCCC(=O)OC(C)OP(=O)(OCC)OCC,3.51
[Cl:10][C:9]1=[CH:12][C:1]2=[C:2]([CH:7]=[CH:8]1)[C:3]([Cl:6])=[CH:4][CH:5]=[CH:11]2,4.56
[Cl:6][C:5]1=[CH:12][C:1]2=[C:2]([CH:3]=[CH:4]1)[CH:7]=[C:8]([Cl:10])[CH:9]=[CH:11]2,4.81
Clc1cc(Cl)[n]c([n]1)-c1ccccc1,4.17
[CH3:17][O:16][C:14](=[O:15])[C:11](=[N:10]\[NH:9][C:8]1=[CH:1][C:2]([Cl:3])=[CH:4][C:5]([Cl:6])=[CH:7]1)\[C:12]#[N:13],4.5
ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl,2.4
[CH3:16][C:14](=[O:15])[C:11](=[N:10]\[NH:9][C:8]1=[CH:1][C:2]([Cl:3])=[CH:4][C:5]([Cl:6])=[CH:7]1)\[C:12]#[N:13],4.68
CC(=O)C(C#N)=NNc1cc(Cl)cc(Cl)c1,4.68
[CH3:16][C:14](=[O:15])[C:11](=[N:10]\[NH:9][C:8]1=[CH:1][CH:2]=[C:3]([Cl:4])[C:5]([Cl:6])=[CH:7]1)\[C:12]#[N:13],4.56
CC(=O)C(C#N)=NNc1cc(Cl)c(Cl)cc1,4.56
O=C(c1ccco1)C(=O)c1ccco1,1.24
OC(=O)C1=CC(=O)c2ccccc2O1,1.63
Oc1ccc(O)c2c1C(=O)C=CC2=O,1.79
OC1=CC(=O)c2ccccc2C1=O,1.38
OC1=CC(=O)C(=O)C2=CC=CC=C12,1.38
Oc1cccc2c1C(=O)C=CC2=O,1.92
N#CN=N(=O)c1cc[n](=O)c2ccccc12,1.12
c1cnc2ccccc2c1N(=O)=NC(#N),2.07
Cc1cc2[n]c3SC(=O)Sc3[n]c2cc1,3.78
S1C(=S)NC(=O)C1=CC=Cc2ccc(N(=O)(=O))o2,0.93
[O-][N+](=O)C1=CC=C(O1)\C=C\C=C1/SC(=S)NC1=O,0.93
[O-][N+](=O)c1cccc2c(cccc21)[N+]([O-])=O,2.58
[O-][N+](=O)c1cc2ccccc2c(c1)[N+]([O-])=O,2.83
N#Cc1ccc2ccccc2[n]1,1.6
c1c(Cl)cc(Cl)cc1NN=C(C(#N))C(=O)OC,4.5
COC(=O)/C(=N\NC1=CC(=CC(=C1)Cl)Cl)/C#N,4.5
N#Cc1cc[n]c2ccccc21,1.98
CN1C(=O)C(=NNC1=S)C2=CC(=CC(=C2)Cl)Cl,3.43
C1(=O)C(F)=CNC(=O)N1Oc2ccccc2,0.8
CC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F,3.72
CC(=O)OC1=C(C=CC(=C1)C(F)(F)F)C(O)=O,2.231
FC(F)(F)C(=O)\C=C\C1=CC=CC=C1,3.01
c1ccccc1C=CC(=O)C(F)(F)F,3.01
c1(C(F)(F)F)cc2NC(SCC(=O)O)=NS(=O)(=O)c2cc1,1.62
c1c(Cl)cc2C(=O)CC(C(=O)O)Oc2c1,1.77
Oc1ccc(Cl)c2ccccc21,3.94
ClC1=CC=C2N=C(N[N+](=O)C2=C1)N1C=CN=C1,2.04
NC1=NC(=NC(N)=N1)C1=CC(=CC=C1Cl)C(F)(F)F,2.27
NC1=NC(=NC(N)=N1)C1=C(C=CC=C1Cl)C(F)(F)F,2.27
ClC1=CC(Cl)(C2(Cl)Cl)C3CC(Cl)C(Cl)C3C12Cl,5.56
[CH3:17][C:15](=[O:16])[O:14][C@H:9]([C:8]1=[CH:1][C:2]([Cl:3])=[C:4]([Cl:5])[CH:6]=[CH:7]1)[C:10]([Cl:11])([Cl:12])[Cl:13],4.92
c1c(Cl)c(Cl)ccc1C(C(Cl)(Cl)Cl)OC(=O)C,4.92
Clc1ccc(cc1Cl)N2C(=O)CCC2=O,1.35
O=C1CCC(=O)N1c1cc(Cl)cc(Cl)c1,1.4
Clc1cccc(Cl)c1N2C(=O)CCC2=O,0.57
Clc2cccc(N1C(=O)CCC1=O)c2Cl,0.9
CN1C(S)=NN=C(C2=CC(Cl)=CC(Cl)=C2)C1=O,3.43
c1ccc2cccnc2c1C#N,1.39
N#Cc1cc2ccccc2[n]c1,1.57
O=C1C(Cl)=C(Cl)C=NN1c1ccccc1,2.09
C1[C@H]2[C@@H]([C@H]([C@H]1Cl)Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl,6.1
[Cl:1][C@@H:2]1[CH2:3][C@@H:4]2[C@H:5]([C@H:6]1[Cl:7])[C@@:8]1([Cl:9])[C:10]([Cl:18])=[C:11]([Cl:12])[C@:13]2([Cl:14])[C:15]1([Cl:16])[Cl:17],6.22
C1[C@H]2[C@@H]([C@H]([C@@H]1Cl)Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl,6.22
Cl[C@@H]1C[C@H]2[C@@H]([C@H]1Cl)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl,6.22
C1=C(Cl)C(Cl)(C2(Cl)Cl)C3C(Cl)C(Cl)C(Cl)C3C12Cl,5.91
ClC1=C(Cl)[C@]2(Cl)[C@@H]3C=CC[C@@H]3[C@@]1(Cl)C2(Cl)Cl,5.69
[Cl:4][C:3]1=[C:2]([Cl:1])[C@@:15]2([Cl:16])[C@@H:14]3[CH:13]=[CH:12][CH2:11][C@@H:10]3[C@:5]1([Cl:6])[C:7]2([Cl:8])[Cl:9],5.44
C1[C@H]2C3C([C@@H]1C(=C(C3(C(=C2Cl)Cl)Cl)Cl)Cl)Cl,5.62
C1[C@H]2[C@H]([C@H]3[C@@H]1[C@@](C(=C2Cl)Cl)(C(=C3Cl)Cl)Cl)Cl,5.44
ClC1C2C3CC1C(Cl)=C(Cl)C3(Cl)C(Cl)=C2Cl,5.44
C1[C@H]2[C@H]3[C@H]([C@H]1Cl)C(=C([C@]2(C(=C3Cl)Cl)Cl)Cl)Cl,5.66
ClC1CC2C3C1C(Cl)=C(Cl)C2(Cl)C(Cl)=C3Cl,5.66
Nc1nc(Sc2ccc(Cl)cc2)nc(n1)C(Cl)(Cl)Cl,4.51
COC(=O)C(=N/NC1=C(Cl)C=C(Cl)C(Cl)=C1)\C#N,5.15
COC(=O)C(=N\NC1=CC(Cl)=C(Cl)C=C1Cl)\C#N,5.15
c1c(Cl)c(Cl)cc(Cl)c1NN=C(C(#N))C(=O)OC,5.15
COC(=O)C(=N/NC1=CC(Cl)=C(Cl)C(Cl)=C1)\C#N,5.22
COC(=O)C(=N\NC1=CC(Cl)=C(Cl)C(Cl)=C1)\C#N,5.22
c1c(Cl)c(Cl)c(Cl)cc1NN=C(C(#N))C(=O)OC,5.22
Oc1c2ccccc2c(Cl)cc1Cl,4.23
Cl[C@H]1C[C@H]2[C@@H]([C@H]1Cl)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl,6.2
ClC1=C(Cl)C2C(Cl)CC(C3(Cl)Cl)C2C(Cl)(Cl)C13Cl,6.09
C1=CC=NC(=C1)C(=O)N2C=C(C(=O)NC2=O)F,-0.06
O=C(C=Cc1cccc(Cl)c1)C(F)(F)F,3.58
FC1=CNC(=O)N(C(=O)C2=CC=CC=N2)C1=O,-0.06
FC(F)(F)C(=O)\C=C\C1=CC(=CC=C1)N(=O)=O,2.66
c1ccc(N(=O)=O)cc1C=CC(=O)C(F)(F)F,2.66
FC(F)(F)C(=O)C1=CNC2=CC=CC=C12,3.44
OC1=C2C=CC(=CC2=NC=C1)C(F)(F)F,2.05
O=C1C=CNc2cc(ccc21)C(F)(F)F,2.05
FC(F)(F)c1cccc2ccc[n]c21,2.5
FC(F)(F)c1cc2[n]cccc2cc1,3.02
OC(=O)C1=NC2=CC(Cl)=CC=C2C(O)=C1,1.05
OC(=O)C1=CC(=O)C2=CC=C(Cl)C=C2N1,1.05
NC1=C(Cl)C(=O)c2ccccc2C1=O,2.12
O=[N+]1[N-]C(=Nc2ccc(Cl)cc12)[n]1c[n]cc1,2.04
ClC1=NC(\C=C\C2=CC=C(O2)N(=O)=O)=NC=C1,1.31
n1c(C=Cc2oc(N(=O)(=O))cc2)nc(Cl)cc1,1.31
FC(F)(F)C(=O)\C=C\C1=C(Cl)C=CC=C1,3.5
c1cccc(Cl)c1C=CC(=O)C(F)(F)F,3.5
FC(F)(F)C(=O)\C=C\C1=CC=C(Cl)C=C1,3.63
c1cc(Cl)ccc1C=CC(=O)C(F)(F)F,3.63
FC(F)(F)C(=O)\C=C\C1=CC(Cl)=CC=C1,3.58
CCCCCC(CCC)C(O)=O,3.2
CCCCCCCCCC(O)=O,4.09
CCOC(=O)C(=N/NC1=CC(Cl)=CC=C1)\C#N,3.94
CC[C@]1(C)NC(=S)N2N1C(=S)N[C@@]2(C)CC,2.44
CC1([C@H]2CC[C@H]([C@@H]1C2)CO)C,3.41
CC1([C@H]2CC[C@@H]([C@@H]1C2)CO)C,3.41
C1(C)(C)C2CCC(C1C2)CO,3.41
[I-].CCOC(=O)C1=CCC[N+](C)(C)C1,-2.35
[I-].CCC1=CC=C(C[N+](C)(C)C)O1,-1.38
COCCN(CCOC)N=NC1=C(NC=N1)C(N)=O,0.03
COCCN(CCOC)\N=N\C1=C(N=CN1)C(N)=O,0.03
COCCN(CCOC)\N=N\C1=C(NC=N1)C(N)=O,0.03
Cc1[nH]c[n]c1CCCCNC(=S)NC,0.85
O.CC(C)(O)[C@H]1CC[C@@](C)(O)CC1,2.32
O=C1N(N)C(SCCCC)=NN=C1C(C)C,3.21
O=C1N(N)C(SC)=NN=C1CCCCCC,2.68
COC(=O)N(C)SN(C)C(=O)O\N=C(/SC)C(=O)N(C)C,-0.07
COC(=O)N(C)SN(C)C(=O)ON=C(SC)C(=O)N(C)C,-0.07
[CH3:4][S:3]\[C:2]([CH3:1])=[N:5]/[O:6][C:7](=[O:8])[N:9]([CH3:10])[S:11][N:12]([CH3:13])[C:14](=[O:15])[O:16]\[N:17]=[C:18](\[CH3:21])[S:19][CH3:20],1.7
CN(SN(C)C(=O)O/N=C(\C)/SC)C(=O)O/N=C(\C)/SC,1.7
CSC(C)=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC,1.7
CC(SSC(C)C(=O)NCC(N)=O)C(=O)NCC(N)=O,-1.7
CC(=O)NC(=O)C(N)CSSCC(N)C(=O)NC(C)=O,-1.7
CCCCCCC#CCCO,3.0
CCCCCCCC#CCO,3.5
CC(C)=CCCC(C)(O)C=C,2.97
[CH3:9][C:8]([CH3:10])=[CH:7][CH2:6][CH2:5][C@:2]([CH3:11])([OH:1])[CH:3]=[CH2:4],2.97
O(C(C=C)(CC1)C)C1C(O)(C)C,2.43
[CH3:11][CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][C@H:4]1[CH2:5][CH2:12][C:2](=[O:1])[O:3]1,2.72
CCCCCCC1CCC(=O)O1,2.72
CC1(C)C2CCC1(C)[C@H](O)C2,2.69
CC1(C)[C@@H]2CC[C@]1(C)[C@H](O)C2,2.72
C[C@]12CC[C@H](C1(C)C)C[C@H]2O,3.01
CC1(C)[C@H](O)[C@@]2(C)C[C@@H]1CC2,3.17
CC1(C)C2CCC(C)(C2)C1O,3.17
C[C@H](CCC=C(C)C)CC=O,3.83
CC(CCC=C(C)C)CC=O,3.83
[CH3:8][C:6]1=[CH:7][CH2:9][C@@H:3]([CH2:4][CH2:5]1)[C:2]([CH3:10])([CH3:11])[OH:1],2.98
CC1CCOC(C1)C=C(C)C,3.6
CC12CCC(CC1)(O2)C(C)C,2.97
CC(C)C1(O)CC=C(C)CC1,3.26
[CH3:10][C@H:3]1[C@H:4]([CH2:5][CH2:6][C@:2]1([CH3:11])[OH:1])[C:7]([CH3:9])=[CH2:8],2.87
CC1C(C)(O)CCC1C(C)=C,2.87
CC(C)[C@@H]1CC[C@@H](C)CC1=O,3.05
CC(C)C1CCC(C)CC1=O,3.05
OC(C(CCC1C(=C)C)C)C1,3.21
CC(=O)NC(CSSCC(NC(C)=O)C(N)=O)C(N)=O,-1.7
[Cl-].CCN(CC[N+]1=C(\C=N\O)N(C)C=C1)S(C)(=O)=O,-2.72
[Cl-].CCN1C=C[N+](CCN(C)S(C)(=O)=O)=C1\C=N\O,-2.61
[H:3][C@:2]1([CH3:1])[CH2:9][CH2:8][C@@:6]([H:7])([CH2:5][CH2:4]1)[NH:10][C:11](=[O:12])[N:13]([CH2:14][CH2:15][Cl:16])[N:17]=[O:18],3.3
CC1CCC(CC1)NC(=O)N(CCCl)N=O,3.3
O=C(NCCCCNC(=O)N(CCCl)N=O)N(CCCl)N=O,0.9
C1CCC2CCCCC2C1,4.7
CC1O[C@@]2(CS1)CN1CCC2CC1,1.3
CC(C)(C)C(=O)N[C@H]1CCC(=O)O[Pt]2(N[C@@H]3CCCC[C@H]3N2)OC1=O,0.179
CC(C)(C)C(=O)NC1CCC(=O)O[Pt]2(NC3CCCCC3N2)OC1=O,0.179
CCC1(CC)C(=O)NCC(C)C1=O,0.78
NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(O)=O,-3.31
CC1=C(CSCCNC2=NS(=O)(=O)CCN2)N=CN1,-0.74
CC1=C(CSCCNC2=NS(=O)(=O)CCN2)NC=N1,-0.74
CC1=C(N=CN1)CSCCNC2=NCCS(=O)(=O)N2,-0.74
CNC(NCCSCC1=C(C)N=CN1)=C[N+]([O-])=O,-0.4
N1=CNC(C)=C1CSCCNC(NC)=CN(=O)=O,-0.4
CN\C(NCCSCC1=C(C)NC=N1)=C/[N+]([O-])=O,-0.4
NN1C(N2CCOCC2)=NN=C(C(C)C)C1(=O),0.49
CCCC(=O)NC1N=NC(NC(=O)CCC)=N1,0.79
CCCC(=O)Nc1[nH][n]c(NC(=O)CCC)[n]1,0.79
CN1CCN(Cc2[n]cc([n]2C)[N+]([O-])=O)CC1,-0.32
CN1CCN(CC[n]2c[n]cc2[N+]([O-])=O)CC1,-0.2
[CH3:4][C@H:3]1[CH2:5][CH2:6][C@H:7]([CH2:1][CH2:2]1)[NH:8][C:9](=[O:10])[N:11]([CH2:14][CH2:15][Cl:16])[N:12]=[O:13],3.3
CC(C)Nc1[n]c([n]c(Cl)[n]1)N(CC)CC,3.94
[Cl-].CN(CCC[N+]1=C(\C=N\O)N(C)C=C1)S(C)(=O)=O,-2.63
C1C=CCCN1NC(=O)C(C)(C)C,1.03
CCN(CC)CCS\C(=N/O)C1=NC(C)=NO1,0.71
CCN(CC)CCSC(=NO)c1nc(C)no1,0.71
CCN(CC)CCSC(N=O)C1=NC(C)=NO1,0.71
CCN(CC)CCS\C(=N/O)C1=NON=C1C,1.4
CCN(CC)CCSC(=NO)c1nonc1C,1.4
CCN(CC)CCSC(N=O)C1=NON=C1C,1.4
CC(C)Nc1nc(=O)n(C(C)C)c(=O)n1C,0.53
CCCCCCN1C(=O)NC(=O)C(N)=C1N,1.01
CCCCCCNC(=O)CNC(=O)C=N#N,1.51
C=CC(=O)NCCCN1CCSCC1,0.54
CC(C)C(NC(=O)CCC(N)C(O)=O)C(O)=O,-1.85
COCOC(=O)C(CC)(CC)C(=O)NC(=O)N,1.0
CC(C)(C)C1(C)O[C@@H]([C@@H](O1)C(N)=O)C(N)=O,1.6
CCOC(=O)C(CC)(CC)C(=O)NC(=O)N,1.45
CSCC[C@H](N)C(=O)N1CCC[C@H]1C(O)=O,-2.52
CSCCC(N)C(=O)N1CCCC1C(O)=O,-2.52
C1N(CC2OC2)CCN(CC3OC3)C1,-0.84
C=CC(=O)NCCCN1CCOCC1,-0.53
CC(C)(C)C(=O)NN1CCCC=C1,1.03
CC1=CCC(CC1O)C(C)(C)O,1.81
CC1=CCC(C[C@@H]1O)C(C)(C)O,1.81
O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O)[C@H](OS(O)(=O)=O)[C@H]2OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]1OS(O)(=O)=O,-8.0
CC(C)C(N)C(=O)NC(C(C)C)C(=O)O,-2.82
CCCC(CCC)(NC(=O)C)C(=O)N,0.75
CCN(CC)CCCNC(=O)C=C,0.72
[I-].CC1CCC(C[N+](C)(C)C)=C1,-1.95
[I-].CC1=CC(C[N+](C)(C)C)CC1,-1.85
[I-].CC1=CCC(C[N+](C)(C)C)C1,-1.9
[Br:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][Br:12],6.12
CCCCCCCCC(Br)CBr,6.12
[CH3:7][CH:6]([CH3:8])[C@H:4]1[CH2:5][CH2:9][C@H:1]([CH3:10])[CH2:2][CH2:3]1,5.56
CC(C)C1CCC(C)CC1,5.56
CCCCCCCCC=C,5.7
CC(C)(C)C1CCCCC1,5.04
CCOC(=O)C[C@@H](SP(=O)(OC)OC)C(=O)OCC,2.36
[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C@H:7]([S:8][P:9](=[S:10])([O:11][CH3:12])[O:13][CH3:14])[C:15](=[O:16])[O:17][CH2:18][CH3:19],2.83
CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,2.36
CCCCCC(NC(=O)C)C(=O)OC,1.28
C[O:1][N:1]1[C:1]([CH3:1])([CH3:1])[CH2:1][C:1](=[O:1])[CH2:1][C:1]1([CH3:1])[CH3:1],0.12
C1CCCCN1CC(C)C(=O)C,1.28
C1CCC(CC1)N1CCOCC1,1.36
CCCCCCN1CCCC1=O,2.6
C=CC(=O)NCCCN(CCO)CCO,-0.6
CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CCSC)N,-2.53
C1CCCCC1CC(=O)N(C)C,2.19
CCC(C)C(N=C(O)C(N)C(C)O)C(O)=O,-0.86
CC(CCO)CCC=C(C)C,3.91
CC(C)CC1CC(C)CCO1,4.3
[CH3:9][CH:8]([CH3:10])[C@@H:3]1[CH2:4][CH2:5][C@H:6]([CH3:7])[CH2:11][C@@H:2]1[OH:1],3.3
C[C@@H]1CC[C@@H]([C@H](C1)O)C(C)C,3.19
CC(C)[C@H]1CC[C@H](C)C[C@@H]1O,3.3
[CH3:9][CH:8]([CH3:10])[C@@H:3]1[CH2:4][CH2:5][C@@H:6]([CH3:7])[CH2:11][C@@H:2]1[OH:1],3.3
CCCCC(CC)COC=C,5.04
CCCCCCCCC(C)=O,3.73
[CH3:7][C:6]([CH3:8])([CH3:9])[C@@H:5]1[CH2:10][CH2:11][C@H:2]([OH:1])[CH2:3][CH2:4]1,3.09
CCNP(=S)(OC)OC(C)=CC(=O)OC(C)C,3.82
C/C(=C\C(=O)OC(C)C)/OP(=S)(NCC)OC,3.82
CNC(=S)NN=C(C)CSCC(C)=NNC(=S)NC,1.38
CNC(=S)N\N=C(\C)CSC\C(C)=N\NC(=S)NC,1.38
CNC(=S)N\N=C(/C)CSC\C(C)=N\NC(=S)NC,1.38
CN(CCO)c1[n]c([n]c([n]1)N(C)C)N(C)C,1.96
CCN(CC)C(=S)SSC(=S)N(CC)CC,3.88
CCCN1CCCN(CCC)C1=S,2.83
O=N(=O)OCCCCCCCCCCON(=O)=O,5.56
C1CCCCC1CC(=O)NCC,2.28
[CH3:16][N:15]([CH3:17])[C:14](\[CH2:13][CH2:12][S:11][CH2:10][C:7]1=[CH:8][S:9][C:5]([N:4]=[C:2]([NH2:1])[NH2:3])=[N:6]1)=[N:18]/[S:19]([NH2:22])(=[O:20])=[O:21],-0.18
C(CCOCC1CO1)COCC1CO1,0.01
CCCC(=O)N(C)SN(C)C(=O)O\N=C(\C)SC,2.2
CC(SC)=NOC(=O)N(C)SN(C)C(=O)CCC,2.2
CC(C)C[C@@H](C(=O)N)NC(=O)CNC(=O)C,-0.78
CC(C)CC(NC(=O)CNC(=O)C)C(=O)N,-0.78
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)C,-1.13
CC(=O)NC(C)C(=O)NC(C(C)C)C(=O)N,-1.13
C[C@@H](C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)C,-1.14
CC(=O)NC(C(C)C)C(=O)NC(C)C(=O)N,-1.14
CCCCCNC(=O)N1C(O)CN(C)C1=O,1.75
C(C(=O)N(C)C)(C(=O)N(C)C)C(=O)N(C)C,-3.09
NC(N)=NCC1COC2(CCCCC2)O1,0.6
CC1CN(CC(C)O1)CC2CN=C(N)O2,0.16
CC1CCCCN1CC2CN=C(N)O2,0.73
CC1CCN(CC1)CC2CN=C(N)O2,0.91
C1(C2(C)C)CC2CCC1CN,2.05
CCN(CC)C(=O)/C(=C(\C)/OP(=O)(OC)OC)/Cl,0.79
[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[C:6](=[O:7])[C:8](\[Cl:9])=[C:10](\[CH3:11])[O:12][P:13](=[O:14])([O:15][CH3:16])[O:17][CH3:18],0.79
CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC,0.79
CCN(CC)C(=O)C(\Cl)=C\COP(=O)(OC)OC,0.79
CCCOC(=O)CCC(=O)OCCC,2.16
CCCC(=O)N(C)SN(C)C(=O)O\N=C(/C)SC,2.2
CC(SC)=NOC(=O)N(C)SN(C)C(=O)C(C)C,2.2
CSc1[n]c(NC(C)C)[n]c(NC(C)C)[n]1,3.51
CC(C)C(=O)N(C)SN(C)C(=O)O/N=C(\C)/SC,2.2
COc1[n]c(NC(C)C)[n]c(NC(C)C)[n]1,2.99
CCCCNC1=NN=C(C(C)C)C(=O)N1N,1.78
CCCN(CCC)c1cc(N)[n+]([O-])c(N)[n]1,2.16
CCCN(CCC)C1=CC(N)=[N+]([O-])C(=N)N1,2.16
CCCN(CCC)C1=NC(=N)N(C(=C1)N)O,3.19
CCCN(CCC)C1=CC(=N)N([C](N1)N)[O-],2.16
CC(C)C[C@H](NC(=O)CN)C(=O)NCC(O)=O,-1.23
CC(C)CC(NC(=O)CN)C(=O)NCC(O)=O,-4.75
CC(C)CC(NC(=O)CNC(=O)CN)C(O)=O,-4.7
CC(C)[C@@H](C(=O)N)NC(=O)[C@H](CO)NC(=O)C,-1.53
CC(C)C(NC(=O)C(CO)NC(=O)C)C(=O)N,-1.53
CC(C)C(N)C(=O)NC(CCC(N)=O)C(O)=O,-1.82
CC(C)C(N)C(O)=NC(CCC(O)=N)C(O)=O,-1.82
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)CN)C(O)=O,-1.56
CC(C)[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(O)=O,-1.85
CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(O)=O,-1.3
CCC(C)C(N)C(O)=NC(CC(O)=N)C(O)=O,-1.41
CCC(C)C(N=C(O)C(N)CC(O)=N)C(O)=O,-1.43
CS\C(C)=N/OC(=O)N(C)SN(C)C(=O)C(C)C,2.2
o1c(N(=O)(=O))ccc1C=Cc2ncccn2,1.34
[O-][N+](=O)C1=CC=C(O1)\C=C\C1=NC=CC=N1,1.34
S1C(NC(=O)C)=NC(=O)C=C1C2=CC=C(N(=O)=O)O2,1.01
Cn1c(cnc1c2ccccc2)N(=O)=O,1.58
NNC(=O)c1cc2ccc[n]c2cc1,0.35
NC(=O)Nc1cccc2ccc[n]c21,1.62
c1cc(NC(=O)C)c2nccnc2c1,1.06
c1cc2nccnc2cc1NC(=O)C,1.0
CC(=O)Nc1c[n]c2ccccc2[n]1,1.53
CC(=O)NC1=NC(=O)\C(S1)=C\C1=CC=C(O1)[N+]([O-])=O,1.03
Nc1cccc2ccccc21,2.25
Nc1cc2ccccc2cc1,2.28
Cc1cc2ccccc2c[n]1,2.68
Cc1cc2ccccc2[n]c1,2.53
Cc1ccc2ccccc2[n]1,2.59
Cc1cc[n]c2ccccc21,2.61
Cc1cc2[n]cccc2cc1,2.47
[CH3:11][C:10]1=[CH:8][CH:7]=[CH:6][C:5]2=[C:9]1[CH:4]=[CH:3][CH:2]=[N:1]2,2.6
Cc1cccc2ccc[n]c21,2.6
COC(=O)C(C#N)=NNc1ccccc1,2.59
[CH3:15][O:14][C:12](=[O:13])[C:9](=[N:8]\[NH:7][C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]1)\[C:10]#[N:11],2.59
COC(=O)C(=N/NC1=CC=CC=C1)\C#N,2.59
O=C1N=N(=O)C=CN1Cc2ccccc2,0.19
C[n]1c[n]c(c1S(=O)(=O)Oc1ccccc1)[N+]([O-])=O,1.08
CCN1C(=N)S\C(=C/C2=CC=C(O2)[N+]([O-])=O)C1=O,1.44
o1c(N(=O)(=O))ccc1C=C2SC(=N)N(CC)C2(=O),1.44
S1C(NCC)=NC(=O)C1=Cc2ccc(N(=O)(=O))o2,1.16
CCN=C1NC(=O)/C(=C/C2=CC=C(O2)[N+](=O)[O-])/S1,1.16
CCNC1=NC(=O)\C(S1)=C\C1=CC=C(O1)N(=O)=O,1.16
CN(C)C1=NC(=O)\C(S1)=C\C1=CC=C(O1)[N+]([O-])=O,1.14
S1C(N(C)C)=NC(=O)C1=Cc2ccc(N(=O)(=O))o2,1.14
CN(C)C1=NC(=O)C=C(S1)c2ccc(o2)N(=O)=O,0.55
CN=C1N(C(=O)/C(=C/C2=CC=C(O2)[N+](=O)[O-])/S1)C,1.42
C\N=C1/S\C(=C/C2=CC=C(O2)[N+]([O-])=O)C(=O)N1C,1.42
C\N=C1\S\C(=C/C2=CC=C(O2)[N+]([O-])=O)C(=O)N1C,1.42
o1c(N(=O)(=O))ccc1C=C2SC(=NC)N(C)C2(=O),1.42
CC1=CC2=C(NC(=O)C(=O)N2)C(=C1C)N(=O)=O,0.58
Cc1nonc1Cc2ccc(cc2)N(=O)=O,2.21
NS(=O)(=O)c1ncncc1c2ccccc2,0.5
[O-][N+](=O)c1c[n](Cc2ccccc2)c[n]1,1.36
O/N=C/c1[n]c(Cc2ccccc2)[n]o1,2.29
ON=CC1=NC(CC2=CC=CC=C2)=NO1,2.29
c1ccccc1-[n]1cccc1,3.08
c1ccccc1-c1ccc[nH]1,2.76
FC1=CC=C(C=C1)C(=O)C1CC1,2.61
Clc1ccc2oc(N(N)CCC(#N))nc2c1,1.72
CCCCc1[n]c(C#N)c(C#N)[n]c1Cl,2.89
s1c(C(#N))c(Cl)c(C(#N))c1S(=O)CCCC,3.44
Clc2ccc1OCN(CCON(=O)=O)C(=O)c1c2,2.3
Clc2ccc1C(=O)N(CCON(=O)=O)COc1c2,2.74
c1(Cl)cc2NC(SCCC(=O)O)=NS(=O)(=O)c2cc1,1.6
c1cc2NC(SCCC(=O)O)=NS(=O)(=O)c2cc1Cl,1.43
OC(=O)CCC1Nc2cc(Cl)ccc2S(=O)(=O)N=1,0.72
c1cc2NC(CCC(=O)O)=NS(=O)(=O)c2cc1Cl,0.69
c1c(Cl)cc2N=C(C3CC3)NS(=O)(=O)c2c1,1.98
CC1=NC=CN1S(=O)(=O)C1=CC=C(Cl)C=C1,2.93
CC=CC1=NC2=CC(Cl)=CC=C2S(=O)(=O)N1,1.96
C/C=C/C1NS(=O)(=O)c2ccc(Cl)cc2N=1,1.96
C/C=C/C1=NS(=O)(=O)C2=C(N1)C=C(C=C2)Cl,1.96
ClC1=CC=C2C(=C1)N=C(CC=C)NS2(=O)=O,1.96
CC1=CC=CC=C1C1=NOC(CCl)=N1,3.3
C1[C@H]2[C@@]([C@@](C1(Cl)Cl)(CC2(Cl)Cl)C(Cl)Cl)(CCl)C(Cl)Cl,5.96
ClCC1(C(Cl)Cl)C2CC(Cl)(Cl)C1(CC2(Cl)Cl)C(Cl)Cl,5.96
[Cl:12][CH2:11][C@@:10]1([CH:13]([Cl:14])[Cl:15])[C@@H:9]2[CH2:8][C:5]([Cl:6])([Cl:7])[C@@:4]1([CH:2]([Cl:1])[Cl:3])[C@H:18]([Cl:19])[C@@H:16]2[Cl:17],5.93
ClC1(Cl)C2(C(Cl)Cl)CC(Cl)(Cl)C(C2(CCl)CCl)C1Cl,6.26
COC1=NC(NC2=CC=CC=C2)=NC(Cl)=N1,2.89
Clc(ccc1C=CC(=O)C)cc1,2.8
CC(=O)\C=C\C1=CC=CC=C1F,2.34
CC(=O)\C=C\C1=CC=C(Cl)C=C1,2.8
Fc1ccccc1C=CC(=O)C,2.34
CC(=O)\C=C\C1=CC=CC(F)=C1,2.25
c1c(F)cccc1C=CC(=O)C,2.25
CC(=O)\C=C\C1=CC=C(F)C=C1,2.22
c1cc(F)ccc1C=CC(=O)C,2.22
N1C(=S)N(Cc2c(F)cccc2)C=C1,1.77
FC1=CC(CN2C=CNC2=S)=CC=C1,1.77
N1C(=S)N(Cc2cc(F)c(O)cc2)C=C1,1.12
c1ccc(F)cc1C=C(C(=O)N)C(=O)N,0.1
c1ccccc1N(CC(F)(F)F)CC(F)(F)F,3.69
OC(CC1=CC=C(C=C1)N(=O)=O)NC(=O)C(F)(F)F,1.46
OC(c1ccc(N(=O)(=O))cc1)CNC(=O)C(F)(F)F,1.46
c1(Cl)cc2CCC(C(=O)O)Oc2cc1,2.4
COC(=O)\C=C\OC1=CC=CC=C1Cl,3.02
c1(Cl)ccccc1OC=CC(=O)OC,3.02
CC(=O)\C=C\C1=CC=CC=C1Cl,2.85
Clc1ccccc1C=CC(=O)C,2.85
CC(=O)\C=C\C1=CC=CC(Cl)=C1,2.81
c1c(Cl)cccc1C=CC(=O)C,2.81
O=C1N(CCON(=O)=O)COc2ccc(cc12)N(=O)=O,1.66
CN(C)\N=N\C1=CC(C#N)=C(C=C1)C#N,2.18
COC(=O)C(=C\C1=CC=C(O1)C(=O)OC)\N(=O)=O,1.87
c1cc(O)ccc1S(=O)(=O)C2=COC(S(=O)(=O)N)=C2,-0.1
c1cc(O)ccc1S(=O)(=O)C2=CSC(S(=O)(=O)N)=C2,1.11
c1c(O)cccc1S(=O)(=O)c2csc(S(=O)(=O)N)c2,1.4
N[Pt]1(N)(O)(O)OC(=O)C(NC(=O)C2=CC=CC=C2)C(=O)O1,-2.184
CN[Pt]1(O)(O)(NC)OC(=O)C(NC(=O)C2=CC=CC=C2)C(=O)O1,-1.355
OC(=O)C1CSC(=N1)c2cc(O)ccc2O,0.9
OC(=O)C1CSC(=N1)c2ccc(O)cc2O,1.1
Nc1ccc2ccccc2c1S(O)(=O)=O,-1.16
NC1=CC=C(C2=CC=CC=C12)S(O)(=O)=O,-2.34
Nc1c2ccccc2ccc1S(O)(=O)=O,-0.97
C=CCOC1=NS(=O)(=O)c2ccccc21,1.4
CS(=O)(=O)c1cc[n+]([O-])c2ccccc12,0.12
COC(=O)C(=C/C1=CC=C(O1)SC)\C#N,2.61
COC(=O)C(=C\C1=CC=C(O1)SC)\C#N,2.61
O1C(SC)=CC=C1C=C(C#N)C(=O)OC,2.61
[Na+].Nc1ccc(c2ccccc21)S([O-])(=O)=O,-2.34
O=C1NC(=O)OC1Cc1ccccc1,1.2
N1C(=O)CC1OC(=O)c2ccccc2,1.37
NC(=O)C=CC1=CC=C2OCOC2=C1,1.4
c1cc(C(=O)OC)oc1C=C(N(=O)(=O))C(=O)OC,1.87
Nc1cc2c(cc(cc2cc1S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O,-11.96
CC(=O)\C=C\C1=CC=CC(=C1)N(=O)=O,1.88
SC(=O)CC1=CNC2=CC=CC=C12,1.78
[CH3:17][CH2:16][O:15][C:13](=[O:14])[C:10](=[N:9]\[NH:8][C:7]1=[CH:1][CH:2]=[CH:3][C:4]([Cl:5])=[CH:6]1)\[C:11]#[N:12],3.94
c1ccc(Cl)cc1NN=C(C(#N))C(=O)OCC,3.94
CC(=O)C(=N/NC1=C(C)C=C(Cl)C=C1)\C#N,4.28
[CH3:16][C:14](=[O:15])[C:11](=[N:10]\[NH:9][C:8]1=[CH:1][CH:2]=[C:3]([Cl:4])[CH:5]=[C:6]1[CH3:7])\[C:12]#[N:13],4.28
Cc1cc(Cl)ccc1NN=C(C#N)C(C)=O,4.28
CNC1C=NN(C(=O)C=1Cl)c1ccccc1,1.19
Nc1ncc(Cc2cccc(Cl)c2Cl)c(N)n1,2.81
Cc1[n]c(N)[n]c(N)c1-c1cc(Cl)c(Cl)cc1,2.82
c1(Cl)cc2NC(CCCC(=O)O)=NS(=O)(=O)c2cc1Cl,1.8
c1c(Cl)c2NC(CCCC(=O)O)=NS(=O)(=O)c2cc1Cl,1.22
CO\N=C\NC1=CC(Cl)=C(OCC#C)C(Cl)=C1,3.3
CON=CNc1cc(Cl)c(OCC#C)c(Cl)c1,3.3
CC1=NN(C(=O)N1C(F)F)c1cc(NS(C)(=O)=O)c(Cl)cc1Cl,0.99
NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC(Br)=C1,2.3
NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1Br,1.24
NC1=CC=C(C=C1)S(=O)(=O)NC1=NC(Br)=CC=C1,1.24
c1c(Br)c2NC(CCCC(=O)O)=NS(=O)(=O)c2cc1Br,1.51
ClC1=CC(Cl)=C(Cl)C2=C(Cl)C(Cl)=C(Cl)C(Cl)=C12,7.46
CSc1ccc2ccccc2[n]1,3.04
NC(=O)/C=C/c1cc2OCOc2cc1,1.4
CC(=O)C=Cc1cc(ccc1)[N+]([O-])=O,1.88
CN(C)N=NC1=CC(=CC(=C1)C#N)C#N,2.18
COC(=O)C1=CC=C2NC=CC2=C1,2.58
CNC(=O)C1=Cc2ccccc2O1,1.85
OCc1ccc2cccnc2c1,1.29
CC1=CC=C2C(C=CC=N2=O)=C1,0.95
CC(=O)C1=CC=C2N1C=CC=C2,2.06
Cc1ccc2cccc(O)c2[n]1,2.33
Cc1ccc(O)c2[n]cccc21,2.37
CC1=CC=C2C=CC=NC2=C1O,2.33
CC(=O)C1=CNC2=CC=CC=C12,2.06
COc1cccc2ccc[n]c21,1.84
COc1cc2ccc[n]c2cc1,2.2
COc1cc2cc[n]cc2cc1,2.22
CN1C(=O)C=CC2=CC=CC=C12,1.45
CN1C=CC(=O)c2ccccc12,0.44
S1N=C2SC(S(=O)(=O)N)=NN2C1=Nc3ccc(OC)cc3,2.93
COC1=CC=C(C=C1)\N=C1/SN=C2SC(=NN12)S(N)(=O)=O,2.93
S1N=C2SC(S(=O)(=O)N)=NN2C1=Nc3cc(OC)ccc3,2.66
COC1=CC=CC(=C1)\N=C1/SN=C2SC(=NN12)S(N)(=O)=O,2.66
CN1C(\C=C\C2=CC=NC=N2)=NC=C1[N+]([O-])=O,0.85
n1cnccc1C=CC2=NC=C(N(=O)=O)N2C,0.85
C[n]1cc(C(O)=O)c2ccccc12,2.0
COC(=O)c1c[nH]c2ccccc12,2.57
CC(=O)\C=C\C1=CC=C(C=C1)N(=O)=O,1.9
COC(=O)c1cc2ccccc2[nH]1,2.45
c1cc(N(=O)=O)ccc1C=CC(=O)C,1.9
COC(=O)C(=C/C1=CC=C(C)O1)\C#N,2.22
CC1=CC=C(O1)/C=C(\C#N)/C(=O)OC,2.22
COC(=O)C(=CC1=CC=C(C)O1)C#N,2.22
c1ccccc1C2C(=O)N(C)C(=O)O2,1.06
CC1(OC(=O)NC1=O)c2ccccc2,1.85
O=C1NC(=O)SC1Cc1ccccc1,1.98
c1cc2C(SCC(=O)O)=CNc2cc1,1.78
c1ccc2ccccc2c1S(=O)(=O)N,1.55
NS(=O)(=O)c2ccc1ccccc1c2,1.55
CS(=O)(=O)c1cc2ccc[n]c2cc1,0.7
c1ccccc1C2C(=O)CC(=O)N2,0.48
OCc1ccc(O)c2ncccc12,1.0
OC(=O)Cc1c[nH]c2ccccc21,1.41
CC(=O)Oc1c[nH]c2ccccc12,2.01
c1cc(O)c2c(C)ccnc2c1O,1.59
NC(=O)OC(C#C)C1=CC=CC=C1,1.59
CCOC(=O)C1=CC=C(C=C1)C#N,1.87
COc1ccc(O)c2[n]cccc12,2.06
C([C@]1(C2[C@H]([C@@H](C1([C@H]([C@@H]2Cl)Cl)C(Cl)Cl)Cl)Cl)C(Cl)Cl)Cl,5.84
[Cl:12][CH2:11][C@@:10]1([CH:13]([Cl:14])[Cl:15])[C@H:9]2[C@H:16]([Cl:17])[C@@H:18]([Cl:19])[C@:4]1([CH:2]([Cl:1])[Cl:3])[C@H:5]([Cl:6])[C@H:7]2[Cl:8],5.87
[H:19][C@:18]1([Cl:20])[C@H:11]2[C@@:8]([H:9])([Cl:10])[C@@:5]([H:6])([Cl:7])[C@@:4]([CH:2]([Cl:1])[Cl:3])([C@@:21]1([H:22])[Cl:23])[C@@:12]2([CH2:16][Cl:17])[CH:13]([Cl:14])[Cl:15],5.87
CC1=NOC(=O)\C1=N/NC1=CC=CC=C1Cl,2.6
Clc1ccccc1NN=C2C(=O)ON=C2C,2.6
COC(=O)C(=N/NC1=CC(Cl)=CC=C1)\C#N,3.6
COC(=O)C(=NNC1=CC(Cl)=CC=C1)C#N,3.6
CC(=O)C(=N/NC1=C(Cl)C=CC=C1)\C#N,4.0
[CH3:15][C:13](=[O:14])[C:10](=[N:9]\[NH:8][C:7]1=[CH:1][CH:2]=[CH:3][CH:4]=[C:5]1[Cl:6])\[C:11]#[N:12],4.0
CC(=O)C(C#N)=NNc1ccccc1Cl,4.0
CC(=O)C(=N/NC1=CC=C(Cl)C=C1)\C#N,4.1
CC(=O)C(C#N)=NNc1ccc(Cl)cc1,4.1
CC(=O)C(=N/NC1=CC(Cl)=CC=C1)\C#N,3.9
[CH3:15][C:13](=[O:14])[C:10](=[N:9]\[NH:8][C:7]1=[CH:1][CH:2]=[CH:3][C:4]([Cl:5])=[CH:6]1)\[C:11]#[N:12],3.9
CC(=O)C(C#N)=NNc1cc(Cl)ccc1,3.9
Cl\C=C1\C2CC(C(Cl)C2(Cl)Cl)C1(C(Cl)Cl)C(Cl)Cl,5.49
Cl\C=C1/C2CC(C(Cl)C2(Cl)Cl)C1(C(Cl)Cl)C(Cl)Cl,5.49
ClC1(Cl)C(C2)C(=CCl)C(C(Cl)Cl)(C(Cl)Cl)C2C1Cl,5.49
C=C1C(C2(C(C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)(CCl)CCl,5.9
O=C1N(N)C(SC)=NN=C1c2cc(Cl)cc(Cl)c2,3.02
[CH3:15][N:8]([C:9]1=[CH:14][CH:13]=[CH:12][CH:11]=[CH:10]1)[C:6]1=[N:5][C:4]([Cl:16])=[N:3][C:2]([Cl:1])=[N:7]1,2.43
c1(Cl)cc2S(=O)(=O)N=C(SCCC(=O)O)Nc2cc1Cl,1.81
c1(Cl)cc2S(=O)(=O)N=C(SCCC(=O)O)Nc2c(Cl)c1,1.79
[CH3:16][C:15]1=[N:14][O:13][C:11](=[O:12])\[C:10]1=[N:9]\[NH:8][C:7]1=[C:2]([Cl:1])[CH:3]=[CH:4][CH:5]=[CH:6]1,2.6
O=C1CCC(=O)N1c1ccc(Cl)cc1,0.96
OC(=O)CCC1Nc2c(cc(Cl)cc2Cl)S(=O)(=O)N=1,1.04
O=C1CCC(=O)N1c1cccc(Cl)c1,0.98
c1[n]c(cc[n]1)-c1ccccc1,1.92
O=C1CCC(=O)N1c2ccccc2I,0.8
O=C1CCC(=O)N1c1cccc(I)c1,1.39
IC1=C(N=CN1CC(=O)NC1=CN=CC=C1)N(=O)=O,0.47
O=C1CCC(=O)N1c2ccccc2F,0.22
O=C1CCC(=O)N1c2cc(F)ccc2,0.38
O=C1CCC(=O)N1c1ccc(F)cc1,0.29
O=C1N(C)C(S)=NN=C1c2ccc(F)cc2,2.38
CN1C(=O)C(=NNC1=S)C2=CC=C(C=C2)F,2.38
Cn1c(cnc1c2ccc(F)cc2)N(=O)=O,1.83
Nc1nc(N)nc(n1)c2ccc(SC(F)(F)F)cc2,3.2
Nc1[n]c([n]c(N)[n]1)-c1cc(ccc1)SC(F)(F)F,3.2
Nc1[n]c([n]c(N)[n]1)-c1cc(ccc1)C(F)(F)F,2.67
Cn2nc(n(c1ccccc1)c2=S)C(F)(F)F,2.58
c1c(C(F)(F)F)cccc1Cn2ncnc2,1.74
N1C(=S)N(Cc2cc(F)cc(F)c2)C=C1,1.98
N1C(=S)N(Cc2cc(F)c(O)c(F)c2)C=C1,1.08
CC1=NC(=CS1)C1=CC=C(Cl)C=C1,3.65
O=C1CCC(=O)N1c2ccccc2Cl,0.56
c1(Cl)cc2S(=O)(=O)N=C(CCC(=O)O)Nc2cc1Cl,1.5
O\N=C\NC1=CC(Cl)=C(OCC#C)C(Cl)=C1,2.8
c1c[n]ccc1-c1cccc[n]1,1.58
[O-][N+](=O)c1cccc2ccccc21,3.19
O=NC1C=CC(=O)C2=C1C=CC=C2,2.27
c1ccc2C(=O)C=CC(=NO)c2c1,2.27
OC1=CC=C(N=O)C2=CC=CC=C12,2.27
NC1=CC(=O)c2ccccc2C1=O,1.77
C3Oc2cc1ccncc1cc2O3,1.75
O=Cc1ccc2ccccc2[n]1,2.14
CCC1=C(C#N)C(=O)N2C(N)=C(SC2=N1)C#N,2.09
CC(=O)C(=N/NC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)\C#N,3.4
[CH3:20][C:18](=[O:19])[C:15](=[N:14]\[NH:13][C:12]1=[CH:1][CH:2]=[C:3]([CH:7]=[C:8]1[N:9](=[O:10])=[O:11])[N:4](=[O:5])=[O:6])\[C:16]#[N:17],3.4
c1cc(N(=O)(=O))cc(N(=O)(=O))c1NN=C(C(#N))C(=O)C,3.4
Cc1cc(ccc1NN=C(C#N)C#N)[N+]([O-])=O,3.55
Cc1ccc(NN=C(C#N)C#N)c(c1)N(=O)=O,2.5
N1=C(c3ccccc3)NC(=O)C2=C1N=NN2,1.27
C1=CC=C(C=C1)C2=NC3=NNN=C3C(=O)N2,1.27
O=C1NC(=NC2=C1N=NN2)C1=CC=CC=C1,1.27
O=C1N=C(NC2=C1N=NN2)C1=CC=CC=C1,1.27
C1=CC=C2C(=C1)C(=CC=N2)[N+](=O)NC#N,2.07
S1C(NC(=O)C)=NC(=O)C1=CC2=CC=C(N(=O)=O)O2,1.03
[O-][N+](=O)c1cc2ccccc2cc1,3.24
[O-][N+](=O)c1:c:c:c2:c:c:c:c:c:c-2:1,2.59
ON=CNc1cc(Cl)c(OCC#C)c(Cl)c1,2.8
Oc1ccc(C=O)c2cccnc12,1.63
ClC1=CC(NCN=O)=CC(Cl)=C1OCC#C,2.8
C1[C@H]2[C@@]([C@@](C1(Cl)Cl)([C@@H](C2(Cl)Cl)Cl)C(Cl)Cl)(CCl)C(Cl)Cl,6.64
ClCC1(C(Cl)Cl)C2CC(Cl)(Cl)C1(C(Cl)Cl)C(Cl)C2(Cl)Cl,6.64
O=C1CCC(=O)N1c2ccccc2Br,0.65
O=C1CCC(=O)N1c1cccc(Br)c1,1.09
O=C1CCC(=O)N1c1ccc(Br)cc1,1.18
CCC1=CC2=C(NC(=O)C(=O)N2)C(=C1Br)N(=O)=O,1.04
c1cc(Br)ccc1N(CC(F)(F)F)CC(F)(F)F,4.7
CN1C(C(Br)C(Cl)=C1Cl)C1=C(Br)C(Br)=C(Cl)N1C,6.5
c1c(Br)c2NC(SCCC(=O)O)=NS(=O)(=O)c2cc1Br,2.04
c1c(Br)c2NC(CCC(=O)O)=NS(=O)(=O)c2cc1Br,1.35
BrC1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)Br,2.03
c1:c:c:c2:c:c:c:c:c:c-2:1,3.2
CSC1=C(C#N)C(=CS1)C1=CC=CS1,3.69
O=C1C(c2ccccc2)C(=O)NC1=O,2.26
[O-][N+](=O)c1cc2cccc(O)c2cc1,3.5
CN1C(=O)C(=O)c2ccccc2C1=O,0.6
O=C1C=CC(=O)N1c1ccccc1,1.09
Oc1ccc2ccccc2c1N=O,2.28
n1c(c2ccccc2)cncc1,2.07
c1[n]cccc1-c1cccc[n]1,1.46
[Cl:12][CH2:11][C:10]1([CH2:13][Cl:14])[C@@H:9]2[C@H:7]([Cl:8])[C@@H:5]([Cl:6])[C@@:4]1([CH:2]([Cl:1])[Cl:3])[C:17]([Cl:18])([Cl:19])[CH:15]2[Cl:16],5.72
S=C1C=C(Cc2ccccc2)SS1,3.43
c2ccccc2C1=C(C)SSC1=S,3.17
Cc1ccc(cc1)C1=CSSC1=S,3.73
Cc1ccc(cc1)C1=CC(=S)SS1,4.26
c1ccc(cc1)c2cccs2,3.74
COc1ccc(cc1)C1=CC(=S)SS1,3.82
c2ccccc2C1=C(C)SSC1=O,2.93
CC(=O)c1c[s]c2ccccc12,2.78
Oc1ccc(c2ccccc12)S(O)(=O)=O,-0.44
Oc1cccc2c1cccc2S(O)(=O)=O,-0.17
Oc1cc(cc2ccccc12)S(O)(=O)=O,-0.18
O=C(C(OC=C1)=C1)C(O)C(OC=C2)=C2,0.54
c1cc2OC(C(=O)O)CC(=O)c2cc1,1.26
OC(=O)C=Cc2ccc1OCOc1c2,2.59
OC(=O)\C=C\C1=CC2=C(OCO2)C=C1,2.59
OS(=O)(=O)c1cc2ccccc2cc1,0.63
OC(=O)C=CC(=O)c1ccccc1,1.53
OC(=O)\C=C\C(=O)C1=CC=CC=C1,1.53
c1ccccc1C2C(=O)CC(=O)O2,1.47
COc1ccc2C=CC(=O)Oc2c1,1.74
CC1=C(c2ccccc2)SSC1=S,3.95
c1cc2NC(CCC(=O)O)=NS(=O)(=O)c2cc1Br,0.93
COc1ccc(cc1)c2cc(=O)ss2,3.19
c1cc2NC(SCCC(=O)O)=NS(=O)(=O)c2cc1Br,1.77
C1[C@@H]2[C@H](C([C@H]1/C(=C\Cl)/[C@@]2(CCl)C(Cl)Cl)(Cl)Cl)Cl,5.44
ClCC1(C(Cl)Cl)C2CC(\C1=C/Cl)C(Cl)(Cl)C2Cl,5.44
ClCC1(C(Cl)Cl)C2CC(C1=CCl)C(Cl)(Cl)C2Cl,5.44
[CH3:1][O:2][P:3](=[O:4])([O:5][CH3:6])[O:7]\[C:8](=[CH:9]/[Cl:10])[C:11]1=[C:18]([Cl:19])[CH:17]=[C:15]([Cl:16])[C:13]([Cl:14])=[CH:12]1,3.53
[H:10]\[C:9]([Cl:11])=[C:8](/[O:7][P:3](=[O:4])([O:2][CH3:1])[O:5][CH3:6])[C:12]1=[C:19]([Cl:20])[CH:18]=[C:16]([Cl:17])[C:14]([Cl:15])=[CH:13]1,3.53
COP(=O)(OC(=CCl)c1cc(Cl)c(Cl)cc1Cl)OC,3.53
[Cl:1][CH:2]([Cl:3])[C:4]([Cl:5])([Cl:6])[S:7][N:8]1[C:9](=[O:10])[C@@H:11]2[CH2:12][CH:13]=[CH:14][CH2:15][C@H:16]2[C:17]1=[O:18],2.51
C=C(CC(Cl)(Cl)Cl)c1ccccc1,4.56
c1cc(OC(=O)C)ccc1NC(=O)C(Cl)Cl,1.9
CC(=O)c1ccccc1NC(=O)C(Cl)Cl,2.65
c1c(Cl)c(Cl)ccc1NC(=O)C=CC,3.63
C\C=C/C(=O)NC1=CC=C(Cl)C(Cl)=C1,3.63
C\C=C\C(=O)NC1=CC(Cl)=C(Cl)C=C1,3.63
Clc1ccc(NC(=O)CC=C)cc1Cl,3.63
O=C1N(N)C(NC)=NN=C1c2cc(Cl)cc(Cl)c2,1.91
CC(=O)\C=C\C1=CC=CC(Br)=C1,3.02
c1c(Br)cccc1C=CC(=O)C,3.02
CC(=O)\C=C\C1=CC=C(Br)C=C1,3.03
c1cc(Br)ccc1C=CC(=O)C,3.03
COC(=O)c1cc2ccccc2o1,2.53
Oc1cc2ccccc2cc1O,2.24
c1c[n]ccc1-c1cc[n]cc1,1.28
o1c(N(=O)(=O))ccc1C=Cc2nc(C)cs2,1.53
O=C1NC(=O)C(c2ccccc2)C(=O)N1,-0.17
Cc2cn(=O)c1ccccc1c2N(=O)=O,1.06
c1ccc2c(N(=O)(=O))cc(C)n(=O)c2c1,1.25
c1ccc2c(N(=O)(=O))ccn(=O)c2c1C,1.59
Cc1cccc2c1c(cc[n+]2[O-])[N+]([O-])=O,1.36
c1c(C)cc2c(N(=O)(=O))ccn(=O)c2c1,1.43
Cc1ccc2c(N(=O)(=O))ccn(=O)c2c1,1.42
COc1cc[n]c2c1cccc2[N+]([O-])=O,1.92
COc1cc(c2[n]cccc2c1)[N+]([O-])=O,1.87
[O-][N+]1=CC=CC=C1SSC1=CC=CC=[N+]1[O-],2.32
NC1=CC=C(C2=CC=CC=C12)[N+]([O-])=O,1.77
Cc1ccc2cccc(c2[n]1)[N+]([O-])=O,1.99
O=CNc1cccc2ccc[n]c21,1.8
c1ccccc1C=C(C(#N))C(=O)N,1.56
NC(=O)C(=C\C1=CC=CC=C1)\C#N,1.56
O=CNC=Cc1ccc(C(#N))cc1,1.62
c1cc(O)ccc1CC(C#N)C#N,3.08
NC(=O)c1cc2ccccc2[n]c1,1.06
CC(=O)c1cc2ccccc2[n][n]1,1.44
c1ccccc1CN2C(=O)NC(=O)C2(=O),1.19
CC1=CSC(\C=C\C2=CC=C(O2)[N+]([O-])=O)=N1,1.53
Oc1ccc(O)c2ccccc12,1.9
[O-][N+](=O)c1cc(ccc1)N1C(=O)CCC1=O,0.38
Oc1cccc2c1cccc2O,1.94
Oc1cc2ccc(O)cc2cc1,1.9
OC1=CC2=CC(O)=CC=C2C=C1,1.9
Oc1cc2ccccc2c(O)c1,1.97
Oc1cc2c(cc1)cccc2O,1.94
[OH:3][C:2]1=[CH:4][CH:5]=[CH:6][C:7]2=[C:1]1[C:11]([OH:12])=[CH:10][CH:9]=[CH:8]2,1.94
CC(=O)C1=CC2=C(O1)C=CC=C2,2.15
C\C=C\C#C\C=C1/OC(=O)C=C1,2.09
CC=CC#CC=C1C=CC(=O)O1,2.09
Oc1cc2ccccc2cc1,2.7
CC1=CC=CN2C(=O)C(=CN=C12)C1=NNN=N1,0.0
Nc1ccc2[n]c3cccc[n]3c2[n]1,1.38
Cc1ccccc1NN=C(C#N)C#N,2.38
Cc1ccc(cc1)NN=C(C#N)C#N,3.2
O=C1CC(N1)Sc2nc3ccccc3s2,2.3
CCN1C(=O)S\C(=C/C2=CC=C(O2)[N+]([O-])=O)C1=O,2.29
o1c(N(=O)(=O))ccc1C=C2SC(=O)N(CC)C2(=O),2.29
[O-][N+](=O)c1ccccc1N1C(=O)CCC1=O,0.36
[O-][N+](=O)c1ccc(cc1)N1C(=O)CCC1=O,0.46
c1nc(N)nc(N)c1Cc2c(Br)cc(OC)c(OC)c2,1.64
COc1cc(Cc2c[n]c(N)[n]c2N)cc(OC)c1Br,2.01
COC(=O)C1=C(OC2=NC(OC)=CC(OC)=N2)C=CC=C1\C(C)=N\OCC=C,3.13
CCC\C(=N/OCC)C1=C(O)CC2(CCCCC2)OC1=O,3.62
COc1c(cc(cc1OC)S(=O)(=O)CCN1CCCCC1)OC,1.6
CCC\C(=N/OCC)C1=C(O)CC(C)(OC1=O)C(\C)=C\C,3.4
CCCC(=NOCC)C1=C(O)CC(C)(OC1=O)C(C)=CC,3.4
CCC\C(=N/OCC)C1C(=O)CC(C)(OC1=O)C(\C)=C\C,3.4
CCON=C(CCC)C1C(=O)CC(C)(C(C)=CC)OC1=O,3.4
CCC\C(=N/OCC)C1=C(O)CC2(CCC(C)C2)OC1=O,3.66
CCCC(=NOCC)C2=C(O)CC1(CCC(C)C1)OC2=O,3.66
CCC\C(=N/OCC)C1C(=O)CC2(CCC(C)C2)OC1=O,3.66
C1CC(C)CC12CC(=O)C(C(CCC)=NOCC)C(=O)O2,3.66
CCCC(=NOCC)C2=C(O)CC1(CCCCC1)OC2=O,3.62
CCCOc1ccc(cc1)NC(=O)OCCN1CCOCC1,2.78
CCC\C(=N/OCC)C1C(=O)CC2(CCCCC2)OC1=O,3.62
C1CCCCC12CC(=O)C(C(CCC)=NOCC)C(=O)O2,3.62
COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1,1.7
CC(C)C1=C(OCCN(C)C)C=C(C)C(OC(C)=O)=C1,3.17
CCCCN(CCCC)C(=O)COC1=CC=CC=C1,3.23
CC(C)(C)NCC(O)COC\C=C\C1=CC=CC=C1,2.29
c1ccccc1C=CCOCC(O)CNC(C)(C)C,2.29
CCN(CC)C2CCc1c(OC)cccc1C2C,3.47
CCCCNC2CCc1c(OC)cccc1C2C,3.73
CC(CC)N(C(C)CC)C(=O)SCc1ccccc1,4.4
[CH3:15][CH2:14][C@@H:12]([CH3:13])[N:11]([C@H:16]([CH3:17])[CH2:18][CH3:19])[C:9](=[O:10])[S:8][CH2:7][C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]1,4.4
c1ccccc1C(C)CCCCCCCC,7.06
c1ccccc1C(CC)CCCCCCC,7.0
CCCCCCCC(=O)N[C@H]1[C@H]2SC(C)(C)[C@H](C(O)=O)N2C1=O,3.32
CCCCCCCC(=O)NC1C2SC(C)(C)C(N2C1=O)C(O)=O,3.32
CNC(=O)COC1=C(OC[C@H](O)CNC(C)(C)C)C=CC=C1,1.36
CNC(=O)COc1ccccc1OCC(O)CNC(C)(C)C,1.36
CCCCCCC(=O)N(C)S(=O)(=O)C1=CC=C(C=C1)N(C)C,2.61
c1cc(S(=O)(=O)N(C)C)ccc1N(C)C(=O)CCCCCC,2.61
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[CH3:13][C:12]([CH3:14])([CH3:15])[C@@:10]([OH:11])([CH2:9][CH2:8][C:7]1=[CH:1][CH:2]=[C:3]([Cl:4])[CH:5]=[CH:6]1)[CH2:16][N:17]1[CH:21]=[N:20][CH:19]=[N:18]1,3.7
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CC(C)OC(=O)CC(C(=O)OC(C)C)S(=O)(=O)c1ccc(cc1)N(=O)=O,2.18
C=CCN1CCCC1CNC(=O)c2c(OC)cc3NN=Nc3c2,1.79
CCOC(=O)CO\N=C\C1=CC(OC)=C(OCC(=O)OCC)C=C1,1.87
c1cc(OCC(=O)OCC)c(OC)cc1C=NOCC(=O)OCC,1.87
CC(C)OC(=O)C1(CCCCC1)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O,2.84
CC(C)NCC(COc1cccc2ccccc12)OS(=O)(=O)O,1.16
CCN(CC)C(=O)C(C)OC(=O)C1=CC=CC=C1OC(C)=O,0.67
CCOc1ccc(NC(=O)OC(C)CC#C)cc1OCC,2.86
CCOc1ccc(NC(=O)OC(CC)C#C)cc1OCC,3.07
CC(C)NCC(O)COc1c2OC(C(=O)C)=Cc2ccc1,2.02
c1ccccc1C(=O)OCC(=O)N2C(CC)CCCC2,2.62
c1ccccc1C(=O)OCC(=O)N2C(C)CCCC2C,2.9
CC1=CC2=C(OC(C)(C)C(O)C2N2CCCC2=O)C=C1,2.1
CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2,2.4
[CH3:1][CH:2]([CH3:3])[NH:4][CH2:5][C@H:6]([OH:7])[CH2:8][O:9][C:10]1=[CH:11][CH:12]=[CH:13][C:14]2=[C:19]1[CH:18]=[CH:17][CH:16]=[CH:15]2,2.98
[ClH:20].[CH3:10][CH:9]([CH3:11])[NH:8][CH2:7][CH:5]([OH:6])[CH2:4][O:3][C:2]1=[CH:12][CH:13]=[CH:14][C:15]2=[C:1]1[CH:19]=[CH:18][CH:17]=[CH:16]2,2.53
CCC1COC(Cn2cncn2)(O1)c3ccc(NC(=O)NC)cc3,0.62
CN(C)C(=O)c1c(cc(Cc2c[n]c(N)[n]c2N)cc1OC)OC,-0.21
[CH3:16][O:15][C:14]1=[CH:17][C:18]2=[C:22]([CH:23]=[C:13]1[C:11](=[O:12])[NH:10][CH2:9][C@@H:8]1[CH2:7][CH2:6][CH2:5][N:4]1[CH2:3][CH:2]=[CH2:1])[N:21]=[N:20][NH:19]2,1.79
COC1=C(C=C2NN=NC2=C1)C(=O)NCC1CCCN1CC=C,1.79
COC1=CC2=NNN=C2C=C1C(=O)NCC1CCCN1CC=C,1.79
NC(=O)C1CCCN1C(=O)C(CC1=CNC=N1)NC(=O)C1CCC(=O)N1,-2.46
NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1)NC(=O)C1CCC(=O)N1,-2.46
NC(=O)[C@H]1CCCN1C(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1,-2.47
CCN(CC)CCOC(=O)\C=C\C1=CC=C(OC)C=C1,3.55
c1ccccc1C(=O)OCC(=O)N(C)CCCCCC,2.99
CCC1=CC=CC2=C1OC(=C2)C(O)CNC(C)(C)C,3.5
CCCCOC1=CC=C(\C=C\C(=O)NC(C)C)C=C1,4.45
CCC(=O)O[C@@]1(CCN(C)C[C@@H]1C)c1ccccc1,2.83
CCC(=O)OC1(CCN(C)CC1C)C1=CC=CC=C1,2.83
CC(CNC1CCCCC1)OC(=O)C1=CC=CC=C1,3.9
CC1C(C)C(CCN1C)(OC(=O)C)c2ccccc2,2.52
C1CC2(NC)c3cc(OC)ccc3CCC2CC1,3.75
[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N,3.3
C1CCCCN1CC(C)(C)C(=O)c2ccccc2,3.78
C1CCCCN1CC(C)C(=O)c2ccccc2C,3.69
C1CCCCN1CCC(=O)c2c(C)cccc2C,3.53
Cc1ccc(cc1)C(=O)C(C)CN1CCCCC1,3.65
C1CCCCN1CCC(=O)c2ccc(C)cc2C,3.71
CN(N=O)C(=O)NCCCC(NC(=O)C)C(=O)NCc1ccccc1,0.98
CCCCOC(=O)CNC(=O)CCCCSC1=NC=NC2=C1NC=N2,1.39
CCCCOC(=O)CNC(=O)CCCCSC1=C2N=CN=C2N=CN1,1.39
CCCCOC(=O)CNC(=O)CCCCSC1=NC=NC2=C1N=CN2,1.39
CCCCCNC(=N)N\N=C\C1=CNC2=C1C=C(OC)C=C2,2.6
c1cc(OC)ccc1C=CC(=O)OCCN(CC)CC,3.55
C#CCOc1ccccc1OCC(O)CNC(C)(C)C,2.32
CC1COCC(C)N1c2ccc(Nn3c(C)ccc3C)nn2,2.59
c1cc2C(CCCC)OC(=O)c2cc1N(CCO)CCO,1.34
CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2,1.1
[Cl-].CCOC1=CC=CC=C1NC(=O)OCC[NH+]1CCCCC1,3.59
CCOC1=CC=CC(=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-],3.77
[Cl-].CCOC1=CC=C(NC(=O)OCC[NH+]2CCCCC2)C=C1,3.41
CC(C)(C)C(=O)NC1=CC=C(NC(=O)C(C)(C)C)C=C1,2.79
CC1=CC(=C(O)C(C)=C1CC1=NCCN1)C(C)(C)C,3.4
C1CC2(NC)c3ccccc3CC2CC1CNC,2.48
CC1=CC(=CC(C)=C1CC1=NCCN1)C(C)(C)C,3.2
CCOC1=CC=C(NC(=O)OC(CCl)CCOC)C=C1OCC,2.82
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC)OC(=O)C)NC(=O)N(CCCl)N=O)OC(=O)C,0.67
ClCCN(N=O)C(=O)NC1C(OC(=O)C)C(COC(=O)C)OC(OC)C1OC(=O)C,0.67
C[C@@H]1CC[C@H]2CC(=O)N([C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)CC(=O)O,1.75
C1CC(C)(OO2)OC3N(CC(=O)O)C(=O)CC4C23C1C(C)CC4,1.75
O2CCOC2(CCCCC)c1cc(N(=O)(=O))c(S(=O)CC)cc1,5.11
CCOc1ccc(NC(=O)OC(C)CC=C)cc1OCC,3.37
CCOc1ccc(NC(=O)OC(CC)C=C)cc1OCC,3.42
CCC\C(=N/OCC)C1=C(O)CC2(CCCC=C2)OC1=O,3.2
CCCC(=NOCC)C1=C(O)CC2(CCCC=C2)OC1=O,3.2
CCOc1cc(ccc1OCC)NC(=O)OC1CCCC1,3.33
CCC1=CC=C(CC)N1NC1=NN=C(C=C1)N1CCOCC1,2.71
[Cl-].CN(C)CC[N+]1=C(\C=N\OCC2=CC=CC=C2)N(C)C=C1,-1.64
NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[n]c[nH]1)NC(=O)[C@@H]1CCC(=O)N1,-2.46
CC(C)(C)C(=O)OCN1C=C(F)C(=O)N(COC(=O)C(C)(C)C)C1=O,2.54
CN1C=CCC(=C1)C(=O)OC2CCC(CC2)NC(=O)N(CCCl)N=O,2.53
CCC(CC)NC(=O)C1=CC=C(Cl)C(=C1)S(=O)(=O)N1CCCC1,3.6
CCN1C(CCN2N=C(C)C(Br)=C2C)=NN=C1SCC(=O)NCC=C,3.53
CCN1CCC[C@@H]1CNC(=O)C1=C(OC)C(Br)=CC=C1OC,2.13
CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC,2.1
CCN1CCCC1CNC(=O)C1=C(OC)C=CC(Br)=C1OC,2.1
CC(=C)C(=O)OCC(COC(=O)C(C)=C)COC(=O)C(C)=C,3.53
CC(C)OC(=O)C1(CCCC1)S(=O)(=O)c2ccc(C)cc2,2.88
[CH3:20][CH:19]([CH3:21])[O:18][C:16](=[O:17])[CH2:15][C@H:8]([S:7][C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]1)[C:9](=[O:10])[O:11][CH:12]([CH3:13])[CH3:14],3.53
CC(C)OC(=O)CC(SC1=CC=CC=C1)C(=O)OC(C)C,3.53
CCCCOC(=O)c1ccc(cc1)C(=O)OCCCC,5.53
OC(=O)Cc1cc(OC)c(OCC2CCCCC2)cc1,3.35
CC(=O)OC[C@H]([C@H]([C@@H]([C@H](C=O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C,0.63
O=C(OCC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(=O))C,0.63
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C,0.63
O=C(OC(OC(C(OC(=O)C)C1OC(=O)C)COC(=O)C)C1OC(=O)C)C,0.63
CC(=O)C1=CC2=C(C=C1)C(CCC2(C)C)(C)C,4.8
CCOC(=O)CNC(=O)CNC(=O)CCCCSc1[n]c[n]c2[n]c[nH]c12,0.5
CCOC(=O)CNC(=O)CNC(=O)CCCCSC1=NC=NC2=C1N=CN2,0.5
FC(F)(F)CNC(=O)NS(=O)(=O)c1cnccc1NC2CCCCCCC2,4.22
C1C(C)C2(NCC)c3ccccc3CC2CC1,3.8
CC(C)N1\C(SCN(C1=O)C1=CC=CC=C1)=N\C(C)(C)C,4.3
NC3=NCC(CN1CCC(CC1)Cc2ccccc2)O3,2.38
CC(C)(C)N=C1SCN(C(=O)N1C(C)C)c1ccccc1,4.3
CC(C)C(NC(C)=O)C(=O)NC(CC1=CC=C(O)C=C1)C(N)=O,-2.52
CC(C)[C@@H](C(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C,-0.2
CC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(C)=O)C(N)=O,-0.2
CC(C)C(NC(=O)CN)C(=O)NC(CC1=CC=CC=C1)C(O)=O,-1.96
CC(C)[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N,-2.33
CC(C)C(NC(=O)C(N)Cc1ccccc1)C(=O)NCC(O)=O,-2.33
CC(C)C(NC(=O)C([NH3+])CC1=CC=CC=C1)C(=O)NCC([O-])=O,-2.33
CCCCN(SN(C)C(=O)O\N=C(\C)SC)C(=O)C1=CC=CC=C1,3.4
CCCCN(SN(C)C(=O)O\N=C(/C)SC)C(=O)C1=CC=CC=C1,3.4
CC(SC)=NOC(=O)N(C)SN(CCCC)C(=O)c1ccccc1,3.4
CS\C(C)=N/OC(=O)N(C)SN(C(C)C)C(=O)C1=CC=C(C)C=C1,3.4
CC(SC)=NOC(=O)N(C)SN(C(C)C)C(=O)c1ccc(C)cc1,3.4
CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(C)=O)C(N)=O,-1.59
CSCCC(NC(=O)C)C(=O)NC(Cc1ccccc1)C(=O)N,0.42
CCNC(=O)[C@H](C(C)C)NC(=O)CNC(=O)C1=CC=CC=C1,1.05
c1ccccc1C(=O)NCC(=O)NC(C(C)C)C(=O)NCC,1.05
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(N)=O,0.43
CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(C)=O)C(N)=O,0.43
C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C,7.2
Brc1ccc2ccc3ccc(Br)c4ccc1c2c34,6.73
NC1=NC=NC2=C1N=C(SCC1=CC=CC=C1)N2C1OC2COP(O)(=O)OC2C1O,-1.15
Nc1[n]c[n]c2c1[n]c(Br)[n]2C1OC2COP(=O)(OC2C1O)OCc1ccccc1,1.58
CC(C)=C1OC(=O)N(C1=O)C1=C(F)C=C(Cl)C(OC2CCCC2)=C1,0.67
C1=CC=C(C=C1)C2=CC=C(C=C2)[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O,2.86
c1cc(c2ccccc2)ccc1C(O)C(CO)NC(=O)C(Cl)Cl,2.86
CC(O)CNc2cc(NC(C)=O)c(N=Nc1ccc(cc1Cl)N(=O)=O)cc2Cl,4.0
CC(O)CNC1=CC(NC(C)=O)=C(C=C1Cl)\N=N\C1=CC=C(C=C1Cl)N(=O)=O,4.0
CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,5.1
CNC1CCC(C2=CC(Cl)=C(Cl)C=C2)C2=C1C=CC=C2,4.3
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3Br)N)O)OP(=O)(O1)OCC5=CC=CC=C5,1.58
COC(=O)C1=CC=C(OC(=O)C2=CC(OC)=CC(OC)=C2)C=C1,4.64
N#CCCN(CCO)c1ccc(cc1)N=Nc1ccc(cc1Cl)[N+]([O-])=O,4.0
O=C1O[Pt]2(N[C@@H]3CCCC[C@H]3N2)OC(=O)C1(CC1=CC=CC=C1)CC1=CC=CC=C1,0.13
OC(=O)CCCC(=O)c1ccc(cc1)-c1ccccc1,3.35
CC(CC(=O)C1=CC=C(C=C1)C1=CC=CC=C1)C(O)=O,3.4
Cc1[n][n]c([s]1)SCC1CS[C@@H]2[C@H](NC(=O)Cc3ccc[s]3)C(=O)N2C=1C(O)=O,0.67
CC1=NN=C(SCC2=C(N3C(SC2)C(NC(=O)CC2=CC=CS2)C3=O)C(O)=O)S1,0.67
N1C=Nc2n(C3CCC(COC(=O)c4ccccc4)O3)cnc2C1=O,0.66
c1cc(C)ccc1NC2=C(N(=O)=O)C(C)=NN2c3ccccc3,3.43
c1c(C)cccc1NC2=C(N(=O)=O)C(C)=NN2c3ccccc3,3.25
Cc2nc1ccccc1c(=O)n2CC(=O)NNc3ccccc3,1.34
c1ccccc1N(C(=O)C(C)Cl)CC(=O)Nc2ccccc2,3.02
COC1=C(Cl)C(=O)c2n3CCC(OC(=O)C)c3c(COC(=O)NC)c2C1=O,2.08
CCOC(=O)C1=CN=C2N(C)N=C(C)C2=C1NC1=CC(Cl)=CC=C1,2.27
CCN1C(=O)CN=C(c2cc(N)ccc12)c1ccccc1,1.81
c1ccccc1c2c(C)nc(N3CCOCC3)c(C#N)c2,3.65
CC1=CN(C2OC(COP3(=O)OCC4=CC=CC=C4O3)C=C2)C(=O)NC1=O,0.28
COS([O-])(=O)=O.CN1C(=CC(C2=CC=CC=C2)=[N+]1C)C1=CC=CC=C1,0.65
COC1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)I)O,1.38
c1cc(OC)ccc1C(=O)OCC(O2)C(O)CC2N3C(=O)NC(=O)C(I)=C3,1.38
NC(Cc2cc(I)c(OCCc1ccc(O)cc1)c(I)c2)C(O)=O,2.0
CCOC(=O)C1=CN=C2N(C)N=C(C)C2=C1NC1=CC=C(F)C=C1,0.7
CCN1C(SCC2=CC=CC=C2F)=NC2=C(C(C)=C(C)S2)C1=O,5.86
ONC(=O)C(Cc1ccccc1)C(=O)NCc2ccc(F)cc2,1.8
CC(C)N\C(NS(=O)(=O)C1=CN=CC=C1NC1=CC=CC(=C1)C(F)(F)F)=N/C#N,2.54
CC(C)NC(NS(=O)(=O)c1cnccc1Nc2cccc(c2)C(F)(F)F)=NC#N,2.54
CN1C=C(C(C)=N1)C1=CC(=NC(SCC(=O)NCC=C)=C1C#N)C(F)F,3.74
COC1=CC(OC)=C(Cl)C2=C1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1OC,2.18
[CH3:9][O:8][C:7]1=[C:10]2[C:11](=[O:12])[C@@:13]3([O:14][C:15]2=[C:2]([Cl:1])[C:3]([O:4][CH3:5])=[CH:6]1)[C@@H:23]([CH3:24])[CH2:22][C:20](=[O:21])[CH:19]=[C:16]3[O:17][CH3:18],2.18
CCC(=O)C(CS(=O)(=O)c1ccccc1)c2ccc(Cl)cc2,2.69
OC(=O)Cc1cc(Cl)c(OCCCc2ccccc2)cc1,3.9
CN1CCN(CC1)C(=O)O[C@H]1N(C(=O)C2=C1N=CC=N2)C1=NC=C(Cl)C=C1,1.45
CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1,0.81
CC1=CN(C2OC(COP3(=O)OCC4=CC(=CC=C4O3)N(=O)=O)C=C2)C(=O)NC1=O,0.18
c1c(SC)cc2C(c3ccccc3)=NCC(=O)N(C)c2c1,2.95
c1ccccc1C2(CC)C(=O)NC(=O)N2S(=O)(=O)c3ccccc3,2.44
OC(=O)CCCCO\N=C(/C1=CN=NC=C1)C1=CC(=CC=C1)C(F)(F)F,2.99
OC(=O)CCCCON=C(c1cccc(c1)C(F)(F)F)c2cccnn2,2.8
OC(=O)CCCCO\N=C(\C1=CC=CC(=C1)C(F)(F)F)C1=CC=CN=N1,2.8
OC(=O)CCCCON=C(c1cccc(c1)C(F)(F)F)c2ncccn2,2.77
OC(=O)CCCCO\N=C(\C1=CC=CC(=C1)C(F)(F)F)C1=NC=CC=N1,2.77
OC(=O)CCCCON=C(c1cccc(c1)C(F)(F)F)c2ccncn2,3.14
OC(=O)CCCCO\N=C(\C1=CC=CC(=C1)C(F)(F)F)C1=CC=NC=N1,3.14
OC(=O)CCCCON=C(c1cccc(c1)C(F)(F)F)c2cnccn2,3.26
OC(=O)CCCCO\N=C(\C1=CC=CC(=C1)C(F)(F)F)C1=CN=CC=N1,3.26
CCN1C(SCC2=NN3C=NC4=C(C=NN4C)C3=N2)=NN=C1C1=NN(C)C(=C1)C(F)(F)F,3.85
CCN(C1=CC=C(I)C=C1F)C1=C(F)C(F)=CC=C1C(=O)NOCCO,1.85
COC1=C(C=CC(=C1)/C=N\O)OCCOC(=O)C2=CC(=CC=C2)Cl,3.94
COC1=C(OCCOC(=O)C2=CC=CC(Cl)=C2)C=CC(\C=N\O)=C1,3.94
c1c(Cl)cccc1C(=O)OCCOc2c(OC)cc(C=NO)cc2,3.94
COC1=CC(CN=O)=CC=C1OCCOC(=O)C1=CC(Cl)=CC=C1,3.94
COC1=CC(CN=O)=CC=C1OCCOC(=O)C1=CC=C(Cl)C=C1,3.92
COC1=C(C=CC(=C1)/C=N\O)OCCOC(=O)C2=CC=C(C=C2)Cl,3.92
COC1=C(OCCOC(=O)C2=CC=C(Cl)C=C2)C=CC(\C=N\O)=C1,3.92
c1cc(Cl)ccc1C(=O)OCCOc2c(OC)cc(C=NO)cc2,3.92
COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)C(O)=O,3.4
OC(=O)CCCCO\N=C(\C1=CC=NN=C1)C1=CC=CC(=C1)C(F)(F)F,2.99
OC(=O)CCCCON=C(c1ccnnc1)c2cccc(c2)C(F)(F)F,2.99
COC1=CC(=CC(OC)=C1OC)C(=O)NC1=CC=CC(=C1)C#N,3.44
OC(=O)CCCCO\N=C(/C1=CC=CC(=C1)C(F)(F)F)C1=CN=CN=C1,3.26
c1ccccc1C(=O)NCC(=O)Oc2cc(NC(=O)C)ccc2,1.7
CCCC1=C(N=C2C=C(O)C(=O)C3=C2C=CC=C3)C(C)=NO1,1.8
[CH3:10][NH:9][C:8]1=[CH:11][CH:12]=[C:13]([NH:14][CH2:15][CH2:16][OH:17])[C:22]2=[C:7]1[C:5](=[O:6])[C:4]1=[CH:18][CH:19]=[CH:20][CH:21]=[C:3]1[C:2]2=[O:1],1.94
CC(=O)O[C@H]1CC2=CC=CC=C2N(C(N)=O)C2=CC=CC=C12,8.8
CCC(C(=O)N)c1ccc(cc1)n2sc3ccccc3c2=O,2.58
c1ccccc1CC2C(=O)N(Cc3ccccc3)C(=O)N2,2.84
O=C1NC(=O)C(Cc2ccccc2)(Cc2ccccc2)N1,2.46
c1c(C)c2NC(=O)CN=C(c3ccccc3)c2cc1C,2.94
OC(=O)C1C2=CC(CC)=C(C(=O)c3ccc(F)cc3)N2CC1,3.63
CN1N=NC(=N1)C1=CC=C(C=N1)C1=CC=C(C=C1F)N1C[C@H](COP(O)(O)=O)OC1=O,4.89
OC[C@@H]1C[C@H](F)[C@@H](O1)[n]1c[n]c2c1[n]c[n]c2NC(=O)c1ccccc1,0.73
OCC1CC(F)C(O1)N1C=NC2=C(NC(=O)C3=CC=CC=C3)N=CN=C12,0.73
c1c(N)cc2C(c3ccccc3F)=NCC(=O)N(COC)c2c1,1.31
COC1=CC2=NC=NC(NCC3=CC=C(F)C=C3)=C2C=C1OC,3.02
O[C@H]([C@H]1CCCCN1)c1cc([n]c2c(cccc21)C(F)(F)F)C(F)(F)F,4.49
c1cc(O)c(O)cc1CC(N)C(=O)OCc2cc(C(F)(F)F)ccc2,2.29
CC(C)Oc1cc(ccc1)NC(=O)c1ccccc1C(F)(F)F,3.7
OC(=O)CCCCON=C(c1cncnc1)c2cccc(c2)C(F)(F)F,3.26
OC(=O)CCCCO\N=C(\C1=CC(=CC=C1)C(F)(F)F)C1=CN=CN=C1,3.26
c1c(N(C)C)cc2C(c3ccccc3)=NCC(=O)Nc2c1,2.43
[Cl-].CN1C=C[N+](COCC2=CC=CC3=CC=CC=C23)=C1\C=N\O,-0.36
COC1=C(C)C(=O)c2c(C1=O)c(COC(=O)N)c3C(CCn32)OC(=O)C,1.54
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(O)=O)C1=CC=CC=C1)C(O)=O,1.13
CC1(C)S[C@H]2[C@@H](NC(=O)[C@H](C(O)=O)C3=CC=CC=C3)C(=O)N2[C@@H]1C(O)=O,1.13
CC1(C)SC2C(NC(=O)C(C(O)=O)C3=CC=CC=C3)C(=O)N2C1C(O)=O,1.13
C[C@H](OC(=O)C1=C(C)ON=C1C)C(=O)NC1=CC=C2OCCOC2=C1,2.78
c1cc(N(=O)(=O))ccc1C(O)C(CO)NC(=O)Cc2ccccc2,1.52
CSC1=C2C(=C(S1)C(=O)N1CCOCC1)C1=CC=CC=C1N(C)S2(=O)=O,3.11
COc1ccc(cc1)C(=O)NN=Cc2c(CO)ccc(C)c2O,3.34
COC1=CC=C(C=C1)C(=O)N\N=C\C1=C(CO)C=CC(C)=C1O,3.34
Cc1ccc(cc1)C(=O)NN=Cc2c(CO)ccc(C)c2O,3.39
CC1=CC=C(C=C1)C(=O)N\N=C\C1=C(CO)C=CC(C)=C1O,3.39
NC3=NCC(COc1ccccc1Cc2ccccc2)O3,3.05
C1CN1[P+](N2CC2)(N(C3=CC=CC=C3)/N=C\C4=CC=C(C=C4)F)[O-],0.56
FC1=CC=C(\C=N\N(C2=CC=CC=C2)P(=O)(N2CC2)N2CC2)C=C1,0.56
c1cc(F)ccc1C=NN(c4ccccc4)P(=O)(N2CC2)N3CC3,0.56
[O-]C(=O)C1=CN(C2CC2)C2=C(C=C(F)C(=C2)N2CC[NH2+]CC2)C1=O,-1.08
CNC(=O)N(C)C(=O)Nc1cc(Cc2ccccc2)ccc1F,3.9
c1c(O)c(O)ccc1CC(N)C(=O)OCCc2ccc(Cl)cc2,2.33
COC(=O)C1[C@H](C2=CC=CC(Cl)=C2)C(C(=O)OC)=C(C)N=C1C,4.22
C1CN1[P+](N2CC2)(N(C3=CC=CC=C3)/N=C\C4=CC=C(C=C4)Cl)[O-],0.35
CC1(C)SC2[C@H](NC(=O)C(C(O)=O)C3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O,1.13
COC1=CC(=O)c2n3CCC(OC(=O)C)c3c(COC(=O)NC)c2C1=O,1.19
c1cc(Cl)ccc1C=NN(c4ccccc4)P(=O)(N2CC2)N3CC3,0.35
c1ccccc1c2c(C)nc(N3CCNCC3)c(C#N)c2,3.15
C1CN1P(=O)(N2CC2)N(C3=CC=C(C=C3)[N+](=O)[O-])/N=C\C4=CC=CC=C4,0.57
O=N(=O)C1=CC=C(C=C1)N(\N=C\C1=CC=CC=C1)P(=O)(N1CC1)N1CC1,0.57
c1ccccc1C=NN(c4ccc(N(=O)(=O))cc4)P(=O)(N2CC2)N3CC3,0.57
C1CN1P(=O)(N2CC2)N(C3=CC=CC=C3)/N=C\C4=CC=C(C=C4)[N+](=O)[O-],0.57
O=N(=O)C1=CC=C(\C=N\N(C2=CC=CC=C2)P(=O)(N2CC2)N2CC2)C=C1,0.57
c1cc(N(=O)(=O))ccc1C=NN(c4ccccc4)P(=O)(N2CC2)N3CC3,0.57
NC1=C(C#N)[C@H]([C@@H]2C(O1)=NN=C2C1=CC=CS1)C1CCCCC1,4.64
Cc1cc(C)[n]c(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC2COC2)[n]1,1.1
CN1C(=O)N(C)C(=O)C(C(=O)COC(=O)C2=CC(NC(C)=O)=CC=C2)=C1N,3.57
C1=CC2=NN(C)N=C2C=C1NC(=O)c3cc(OC)c(OC)c(OC)c3,2.38
CC(C)S(=O)(=O)N1C(N)=NC2=C1C=C(C=C2)C(=NO)C1=CC=CC=C1,3.1
CC(C)S(=O)(=O)[n]1c(N)[n]c2ccc(cc12)/C(=N/O)/c1ccccc1,3.1
CC(C)S(=O)(=O)N1C(N)=NC2=C1C=C(C=C2)C(N=O)C1=CC=CC=C1,3.1
CCOC(=O)C1=CN=C2N(C)N=C(C)C2=C1NC1=CC=C(O)C=C1,1.14
CN(C)CC1=CC=C(O1)C1=CC=CC(NC2=C(C=CN2)N(=O)=O)=C1,3.1
CN(N=Nc(cc2)ccc2C(O)=O)Cc(cc1)ccc1NC(C)=O,3.35
CN(CC1=CC=C(NC(C)=O)C=C1)\N=N\C1=CC=C(C=C1)C(O)=O,3.35
CCOC(=O)C1=CN=C2N(C)N=C(C)C2=C1NC1=CC=CC=C1,0.96
CN1C2=C(C3=CC=CC=C13)C(=O)N(CC1=C(C)NC=N1)CC2,2.0
ClC1=CC=C(\C=N\N(C2=CC=CC=C2)P(=O)(N2CC2)N2CC2)C=C1,0.35
CN(C)CCN1C(=O)c2ccccc2Nc2cc(Cl)ccc12,3.73
CNc4ccc3cc2ccc1NCOCc1c2nc3c4CO,1.65
C1=CC2=NN(C3CCCC3)N=C2C=C1NS(=O)(=O)c4ccc(N(=O)=O)cc4,3.82
OCC1OC(CC1O)N1C=NC2=C(NC(=O)C3=CC=CC=C3)N=CN=C12,0.22
CCOC(=O)C1=CN=C2N(C)N=C(C)C2=C1NC1=CC(=CC=C1)N(=O)=O,1.32
CC1=NNC(SCC2=C(N3C(SC2)C(NC(=O)CC2=CC=CS2)C3=O)C(O)=O)=[S]1,0.67
c1c(N)cc2C(c3ccccc3)=NCC(=O)N(CSC)c2c1,1.92
[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSC1=CC=NC=C1)C(O)=O,-1.15
CC(=O)OCC1=C(N2C(SC1)C(NC(=O)CSC1=CC=NC=C1)C2=O)C(O)=O,-1.15
NS(=O)(=O)c1cc(cs1)S(=O)(=O)c2ccccc2CNCc3ccccn3,-0.52
CN(c4ccc3cc2ccc1NCOCc1c2nc3c4)S(C)(=O)=O,1.54
COC(=O)C1=C(C)C=C2N=C(NC2=C1)S(=O)CC1=NC=CC=C1C,2.4
n1cccc(C)c1CS(=O)C2=Nc3cc(C(=O)OC)c(C)cc3N2,2.4
CC(C)C1(C)N=C(NC1=O)c3ncc2ccccc2c3C(O)=O,1.81
CC(C)[C@@]1(C)N=C(NC1=O)C1=C(C=C2C=CC=CC2=N1)C(O)=O,1.86
[CH3:1][CH:2]([CH3:3])[C@:4]1([CH3:5])[N:6]=[C:7]([NH:8][C:9]1=[O:10])[C:11]1=[C:20]([CH:19]=[C:18]2[CH:17]=[CH:16][CH:15]=[CH:14][C:13]2=[N:12]1)[C:21]([OH:22])=[O:23],1.86
CC(C)C1(C)N=C(NC1=O)c1[n]c2ccccc2cc1C(O)=O,1.86
c1c(N)cc2C(c3ccccc3)=NC(O)C(=O)N(COC)c2c1,0.75
CCOC(=O)NC1=CC2=NC3=C(C=CC(N)=C3CO)C=C2C=C1,1.55
c1c(N)cc2C(c3ccccc3)=NCC(=O)N(COC)c2c1,1.32
CN1COCc3c1ccc4cc2ccc(N)c(CO)c2nc34,1.64
CCC(=O)Nc3ccc2cc1ccc(N)c(CO)c1nc2c3,1.55
O[C@H]1C[C@@H](O[C@@H]1CO)[n]1c[n]c2c1[n]c[n]c2NC(=O)c1ccccc1,0.22
OCC1OC(C(O)C1O)N1C=NC2=C(NC(=O)C3=CC=CC=C3)N=CN=C12,-0.1
CN(C)S(=O)(=O)C1=CC=CC(=C1)C(=O)NCCC1=CC=C(Cl)C=C1Cl,4.48
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n]1c[n]c2c1[n]c[n]c2NC(=O)c1ccccc1,-0.1
O=C(CS(=O)(=O)CC1=CC=CC=C1)NC1=CC=C2OCCOC2=C1,3.19
c1c(OC)c(OC)ccc1NC(=O)C=Cc2cc(O)c(O)cc2,2.3
COC1=CC=C(NC(=O)\C=C/C2=CC(O)=C(O)C=C2)C=C1OC,2.3
COC1=C(OC)C=C(NC(=O)\C=C\C2=CC=C(O)C(O)=C2)C=C1,2.3
COC1=CC(CN=O)=CC=C1OCCOC(=O)C1=CC=CC=C1,2.94
COC1=CC(\C=N\O)=CC=C1OCCOC(=O)C1=CC=CC=C1,2.94
COc1cc(C=NO)ccc1OCCOC(=O)c2ccccc2,2.94
c1ccccc1C(=O)NCC(=O)Oc2cc(OC)cc(OC)c2,2.69
CCOC(=O)CN1C(=O)CC1Oc2cc3ccccc3cc2,2.8
c1cc2cc(C(C)C(=O)OCC(=O)N)ccc2cc1C(=O)C,2.06
CCOC(=O)CN1C(=O)CC1Sc2cc3ccccc3cc2,3.4
c1ccccc1CCNC(=O)C=Cc2cc(O)c(O)cc2,2.72
OC1=C(O)C=C(\C=C/C(=O)NCCC2=CC=CC=C2)C=C1,2.72
OC1=CC=C(\C=C\C(=O)NCCC2=CC=CC=C2)C=C1O,2.72
Cc2ccc(OC(=O)CNC(=O)c1ccccc1)c(C)c2,3.4
c1ccccc1C(=O)NCC(=O)Oc2cc(C)cc(C)c2,3.4
CN1CCC2=CC=CC3=C2C1CC1=C3C(O)=C(O)C=C1,2.3
OCC1OC(C(O)C1O)n3cnc4c(SCc2ccc(cc2)N(=O)=O)ncnc34,0.54
OCC1OC(C(O)C1O)C1=NNC2=C(SCC3=CC=C(C=C3)N(=O)=O)N=CN=C12,0.5
OCCN(CCC#N)C1=CC=C(C=C1)\N=N\C1=CC=C(C=C1Cl)[N+]([O-])=O,4.0
ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1,3.4
Brc1cc(Br)c2ccc3cccc4ccc1c2c34,6.85
Cc1[n][n](c(Nc2ccc(cc2)C(F)(F)F)c1[N+]([O-])=O)-c1ccccc1,3.89
O=N(=O)c1ccc2NC=C(C(=O)C(=O)NCc3ccc(O)cc3)c2c1,2.67
CN1C(=O)CN=C(c2ccccc2)c3cc(C#N)ccc13,1.8
CN1C2=C(C=CC=C2)C(C2=CC=CC=C2)=C(NC1=O)C#N,1.8
C1=CC=C(C=C1)C1=CC=CN=C1C1=CC=CC=C1,4.82
c1ccc(cc1)c2cccc(n2)c3ccccc3,4.82
c1ccc2NC=C(C(=O)C(=O)NCc3ccc(F)cc3)c2c1,2.88
c1c(C(=O)C)cc2C(c3ccccc3F)=NCC(=O)Nc2c1,1.75
COc3cc2ncnc(Nc1cc(F)cc(c1)C(F)(F)F)c2cc3OC,4.66
CCOC(=O)C1=C(N)N(N=C1)C(=O)C1=C(N(N=C1)C1=CC=C(C=C1)[N+]([O-])=O)C(F)(F)F,3.53
[CH3:13][C:12]1=[CH:14][CH:15]=[C:9]([NH:8]\[C:7](=[N:16]/[OH:17])[C:6]2=[C:18]([Cl:19])[C:20](=[O:21])[O:22][C:23]3=[CH:1][CH:2]=[CH:3][CH:4]=[C:5]23)[CH:10]=[CH:11]1,2.89
CC1=CN(C2OC(COP3(=O)OCC4=CC(Cl)=CC=C4O3)C=C2)C(=O)NC1=O,0.88
C[C@@H](Oc1ccc(cc1)Oc1[n]cc(Cl)cc1F)C(=O)OCC#C,3.9
[CH3:16][CH:15]([O:14][C:13]1=[CH:23][CH:24]=[C:10]([O:9][C:8]2=[N:1][CH:2]=[C:3]([Cl:4])[CH:5]=[C:6]2[F:7])[CH:11]=[CH:12]1)[C:17](=[O:18])[O:19][CH2:20][C:21]#[CH:22],3.9
FC1=C([C@@H]2CC(=O)NC3=C2C=C2OCCOC2=C3)C(Cl)=CC=C1,3.96
C1=CC=C(C(=C1)[C@@H]2[C@@](O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl,3.44
ClC1=CC=C(CS\C(CN2C=NC=N2)=N/C2=CC=C(Cl)C=C2Cl)C=C1,4.94
ClC1=CC=C(CS\C(CN2C=NC=N2)=N\C2=C(Cl)C=C(Cl)C=C2)C=C1,4.94
Clc1cc(Cl)c(cc1)N=C(C[n]1c[n]c[n]1)SCc1ccc(Cl)cc1,4.94
OC(=O)C1=C(CNC(=O)NC2=CC=CC=C2)C2=C(Cl)C=C(Cl)C=C2N1,2.83
c1cc(F)cc(F)c1C(O)(CN2C=NC=C2)c3cc(Br)ccc3,3.6
O=N(=O)C1=CC=C2N(CC3=NNC(=S)N3C3=CC=CC=C3)C=CC2=C1,2.65
C[C@H](N1C=C(C=N1)[N+]([O-])=O)C1=NN2C=NC3=C(C=NN3C3=CC=CC=C3)C2=N1,3.73
O=C1CC(N1)OC1=C2C=CC=CC2=CC2=C1C=CC=C2,3.08
O=C1CC(N1)OC1=CC2=C(C=CC=C2)C2=C1C=CC=C2,3.08
Clc3ccc(C=NOCCc1nnc(o1)c2ccccc2)cc3,3.01
CC1=C(C(=C(C(=C1F)F)COC(=O)[C@H]2[C@H](C2(C)C)/C=C(/C(F)(F)F)\Cl)F)F,6.4
CC1(C)C(/C=C(\Cl)/C(F)(F)F)C1C(=O)OCc1c(F)c(F)c(C)c(F)c1F,6.5
[CH3:23][C:22]1=[C:24]([F:25])[C:26]([F:27])=[C:17]([CH2:16][O:15][C:13](=[O:14])[C@H:12]2[C@H:8](\[CH:7]=[C:1](\[Cl:2])[C:3]([F:4])([F:5])[F:6])[C:9]2([CH3:10])[CH3:11])[C:18]([F:19])=[C:20]1[F:21],6.5
CC1=C(F)C(F)=C(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)C(F)=C1F,6.5
COC1=CC=C(C=C1COC(=O)C1=CC(Cl)=CC=C1Cl)C(C)=O,4.45
C[C@]1(NC(=S)N2[C@@H]1NC(=S)N2C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1,4.94
CC1=CC=C(O\N=C\NC2=CC(Cl)=C(OCC#C)C(Cl)=C2)C=C1,4.8
Cc1ccc(ON=CNc2cc(Cl)c(OCC#C)c(Cl)c2)cc1,4.8
c1c(Cl)cc2C(c3ccccc3Cl)=NCC(=O)N(COC)c2c1,3.23
ClC1=CC(N\C=N\OCC2=CC=CC=C2)=CC(Cl)=C1OCC#C,4.2
Clc1cc(NC=NOCc2ccccc2)cc(Cl)c1OCC#C,4.2
CC1=NN(C(=O)C2=CC=CC=C2Cl)[C@@](O)(C1)C1=CC=C(Cl)C=C1,3.73
c1c(Cl)cc2C(c3ccccc3Cl)=NC(C)C(=O)N(C)c2c1,3.4
COc1cccc(OC)c1C(=O)Nc2nnc(s2)c3ccc(Br)cc3,3.92
c1cc(F)ccc1C(O)(CN2C=NC=C2)c3ccc(Br)cc3,3.42
O=C(NC1=CC=C2OCOC2=C1)\C=C\C1=CC2=C(OCO2)C=C1,3.72
OC(=O)CN1C=C(C(=O)C2=CC=CC=C2)C2=CC=CC=C12,2.57
OC1=C(C=C2C=CC=CC2=C1)C(=O)NC1=CC=CC=C1,4.62
[O:20]=[C:19]1[O:21][C:22]2=[CH:1][CH:2]=[CH:3][CH:4]=[C:5]2[C:6](=[CH:18]1)[C:7]1=[N:8][O:9][CH2:10][N:11]1[C:12]1=[CH:17][CH:16]=[CH:15][CH:14]=[CH:13]1,2.45
COC1=CC(=CC=C1OC(=O)\C=C\C1=CC=CC(F)=C1)C#N,4.46
[OH:17][CH:16]([CH2:18][S:19](=[O:20])(=[O:21])[C:22]1=[CH:28][CH:27]=[C:25]([F:26])[CH:24]=[CH:23]1)[C:14](=[O:15])[NH:13][C:12]1=[CH:1][C:2](=[C:7]([CH:10]=[CH:11]1)[C:8]#[N:9])[C:3]([F:4])([F:5])[F:6],2.51
O=Cc1ccc2ccc3cccc4ccc1c2c34,4.23
NC1=C(C#N)[C@H](C2=CC=CS2)C2=C(O1)C1=CC=CC=C1OC2=O,2.34
[O:20]=[C:19]1[O:21][C:22]2=[CH:1][CH:2]=[CH:3][CH:4]=[C:5]2[C:6](=[CH:18]1)[C:7]1=[N:8][O:9][C:10](=[N:17]1)[C:11]1=[CH:16][CH:15]=[CH:14][CH:13]=[CH:12]1,3.22
Oc1ccccc1c4cc3C(=O)c2ccccc2c3nn4,3.15
Oc1ccc(cc1)c4cc3C(=O)c2ccccc2c3nn4,2.88
O=C3c1ccccc1c4nncc(c2ccccc2)c34,2.8
[O-][N+](=O)c1ccc2ccc3cccc4ccc1c2c34,5.06
O=C1C(c2ccc(cc2)C(F)(F)F)C(=O)c2ccccc12,3.78
c1c(C(F)(F)F)cccc1C2C(=O)c3ccccc3C2=O,3.78
Clc1cc(C(F)(F)F)ccc1Oc2cc(C(=O)OCC(=O)O)c(N(=O)(=O))cc2,4.27
O=n1c(c2ccc(Cl)cc2)c(c3ccc(Cl)cc3)nc(Cl)c1,3.66
Clc1ccc(cc1)N2C(=O)C=C(C2=O)c3ccc(Cl)cc3,3.0
Brc1ccc2ccc3cccc4ccc1c2c34,5.81
Brc1cc3cccc4ccc2cccc1c2c34,5.84
Brc1cc2ccc3cccc4ccc(c1)c2c34,5.8
[O-][N+](=O)c1ccc2c3c1cccc3-c1ccc(cc-21)[N+]([O-])=O,4.44
[O-][N+](=O)c1cccc2c1-c1cccc3c1c-2ccc3[N+]([O-])=O,4.44
O=C1c2cc(F)ccc2N=C(N1c1ccc(Cl)cc1Cl)[n]1c[n]c[n]1,3.24
O=C(Nc1cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c1)NC(=O)c1c(F)cccc1F,5.68
Brc1ccc2ccc3c(Br)ccc4ccc1c2c34,6.69
[O:21]=[C:20]1[O:22][C:23]2=[CH:1][CH:2]=[CH:3][CH:4]=[C:5]2[C:6](=[CH:19]1)[C:7]1=[N:8][O:9][C:10](=[S:11])[N:12]1[C:13]1=[CH:18][CH:17]=[CH:16][CH:15]=[CH:14]1,3.03
O=C1c2cccc3cccc(c32)-c2ccccc21,4.81
CN1C2=CC=C(C=C2C(=NCC1=O)C1=CC=CC=C1C(F)(F)F)N(=O)=O,2.45
O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1CC(F)(F)F,3.36
OC[C@@H](O)CON1C(=O)N(C2=CC=C(I)C=C2F)C2=C(F)C(F)=CC=C2C1=O,1.7
n1c(c2ccc(F)cc2)c(c3ccc(F)cc3)nc(C)c1,3.75
OC1=C(C(=O)CC2=CC=CC=C2)C(=O)NC2=CC(Cl)=CC=C12,3.66
OC(=O)Cc1[s]c([n]c1-c1ccc(Cl)cc1)-c1ccccc1,5.19
[OH:9][C@:8]([C:7]1=[CH:1][CH:2]=[C:3]([F:4])[CH:5]=[CH:6]1)([C:17]1=[CH:22][N:21]=[CH:20][N:19]=[CH:18]1)[C:10]1=[CH:16][CH:15]=[CH:14][CH:13]=[C:11]1[Cl:12],3.18
CC(=NOCC(=O)O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1N(=O)=O,4.3
C/C(=N/OCC(=O)O)/C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-],4.3
C\C(=N/OCC(O)=O)C1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N(=O)=O,4.3
FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,3.97
OC(=O)C1=C(CNC(=O)C2=CC=CC=C2)C2=C(Cl)C=C(Cl)C=C2N1,2.36
[OH:8][C@@:7]([C:16]1=[CH:22][CH:21]=[C:19]([Cl:20])[CH:18]=[CH:17]1)([C:6]1=[CH:1][N:2]=[CH:3][N:4]=[CH:5]1)[C:9]1=[CH:15][CH:14]=[CH:13][CH:12]=[C:10]1[Cl:11],3.6
[OH:1][C@:2]([C:3]1=[CH:8][CH:7]=[CH:6][CH:5]=[CH:4]1)([C:9]1=[CH:14][N:13]=[CH:12][N:11]=[CH:10]1)[C:15]1=[C:21]([Cl:22])[CH:20]=[C:18]([Cl:19])[CH:17]=[CH:16]1,2.56
OC(c1ccc(Cl)cc1Cl)(c1c[n]c[n]c1)c1ccccc1,2.56
N#CC1=CC=C(C=C1)C(N1C=NC=N1)C1=CC=C(C=C1)C#N,2.5
C1=CC2=CC3=C(N=C2C=C1)C1=C(C=CC=C1)C=C3,4.48
c4ccc3nc2ccc1ccccc1c2cc3c4,4.48
NC(=O)C1=CC(=CC(NC(=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)=C1)C(N)=O,3.87
FC(F)OC1=CC=C(C=C1)N1C(SCC#N)=NC2=CC=CC=C2C1=O,4.17
FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2,4.03
ClC1=CC=C(\C=N\OCCC2=NN=C(O2)C2=CC=CC=C2)C=C1,3.01
COc1cccc(OC)c1C(=O)Nc2nnc(s2)c3ccc(Cl)cc3,3.96
c1cc(F)ccc1C(O)(CN2C=NC=C2)c3ccc(F)cc3,2.95
COC(=O)C(C)c1ccc(cc1)n2sc3ccccc3c2=O,3.46
CC(C(O)=O)c1ccc(cc1)N1Cc2ccccc2C1=O,2.77
c1ccccc1N=C(N)NN=Cc2nc3ccccc3cc2,0.99
C1=CC=C(C=C1)N=C(N)N/N=C/C2=NC3=CC=CC=C3C=C2,0.99
N\C(N\N=C\C1=NC2=CC=CC=C2C=C1)=N/C1=CC=CC=C1,0.99
CC1=CC=C(C)N1C1=CC=C(C=C1)C1=CC=NC2=NC=NN12,3.5
OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,1.3
OCCN2C(=O)C(O)N=C(c1ccccc1)c3cc(ccc23)N(=O)=O,0.72
COCN1c2ccc(cc2C(=NCC1=O)c1ccccc1)[N+]([O-])=O,2.05
COc1cccc(OC)c1C(=O)Nc2nnc(s2)c3ccccc3,3.5
[Cl-].CN1C=C[N+](COC(=O)C2=CC=CC3=CC=CC=C23)=C1\C=N\O,0.52
C[N+]1=C(N(C=C1)COC(=O)C2=CC3=CC=CC=C3C=C2)/C=N/O.[Cl-],0.52
C5Nc4ccc3cc2ccc1NCOCc1c2nc3c4CO5,2.17
c1ccccc1N2C(C)C3=Nc4ccccc4C(=O)N3C2,1.79
CC(SC1=NN=C(N1C1=CC=CC=C1)C1=CC=C(F)C=C1)C(N)=O,3.38
ONC(=O)C(=Cc1ccccc1)C(=O)NCc2ccc(F)cc2,1.7
ONC(=O)C(=C/C1=CC=CC=C1)\C(=O)NCC1=CC=C(F)C=C1,1.7
ONC(=O)C(=C\C1=CC=CC=C1)\C(=O)NCC1=CC=C(F)C=C1,1.7
CCc1cc2C(=NCC(=O)Nc2cc1)c1ccccc1F,2.92
c1cc(C=O)cc(OC)c1OCCOC(=O)c2cc(Cl)ccc2,3.67
C[C@@H](C(O)=O)C1=CC=C(C=C1)N1CC2=CC=CC=C2C1=O,2.77
CCOC(=O)Cc1ccc(cc1)n2sc3ccccc3c2=O,3.33
c1cc(C=O)cc(OC)c1OCCOC(=O)c2ccc(Cl)cc2,3.71
N1C(=O)CC1Sc2ccccc2C(=O)OCc3ccccc3,2.62
Oc1ccc(F)cc1C(=NCCCC(=O)N)c2ccc(Cl)cc2,3.06
OC(=N)CCC\N=C(\C1=CC=C(Cl)C=C1)C1=C(O)C=CC(F)=C1,3.06
NC(=O)CCCNC(C1=CC=C(Cl)C=C1)=C1C=C(F)C=CC1=O,3.06
CS(=O)(=O)C1=C(C(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl)COCC(F)(F)F,2.16
CC(C)N\C(NS(=O)(=O)C1=CN=CC=C1NC1=CC=C(Cl)C(=C1)C(F)(F)F)=N/C#N,3.27
CC(C)NC(NS(=O)(=O)c1cnccc1Nc2ccc(Cl)c(c2)C(F)(F)F)=NC#N,3.27
[CH3:16][C@@H:15]([O:14][C:13]1=[CH:24][CH:25]=[C:10]([O:9][C:8]2=[N:1][CH:2]=[C:3]([Cl:4])[CH:5]=[C:6]2[Cl:7])[CH:11]=[CH:12]1)[C:17](=[O:18])[N:19]1[CH2:23][CH2:22][CH2:21][O:20]1,3.36
n1cc(Cl)cc(Cl)c1Oc2ccc(OC(C)C(=O)N3OCCC3)cc2,3.36
CC(C)OC(=O)C(O)(c1ccc(Br)cc1)c1ccc(Br)cc1,5.4
CCOC(=O)C(=C\C1=CC=CC=C1)\S(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O,3.2
CCOC(=O)C(=C/C1=CC=CC=C1)\S(=O)(=O)C1=CC=C(C=C1)N(=O)=O,3.2
CCOC(=O)C(=Cc1ccccc1)S(=O)(=O)c2ccc(cc2)N(=O)=O,3.2
c1c(C#N)c2c(OC(=O)C)c(OC)c(OC)c(OC(=O)C)c2cc1,2.51
c1cc2c(OC(=O)C)c(OC)c(OC)c(OC(=O)C)c2cc1C#N,2.28
COC(=O)COC1=C(C)C=C2C(OC=C(C3=CSC(C)=N3)C2=O)=C1,3.9
CC(=O)Nc1ccc(cc1)OC(=O)c1ccccc1OC(C)=O,2.15
c1cc2S(=O)(=O)c3cc(NC(=O)C)ccc3C(=O)c2cc1CC,3.44
CCOC(=O)COc1ccc(cc1)n2sc3ccccc3c2=O,2.96
N1C(=O)CC1Oc2cc(C(=O)OCc3ccccc3)ccc2,2.83
c1cc(C=O)cc(OC)c1OCCOC(=O)c2c(Cl)cccc2,3.21
ClC1=CC=C(C=NOCCC2=NC(=NN2)C2=CC=CC=C2)C=C1,2.83
CC(CC(=O)c1ccc(cc1)c2ccc(F)cc2F)C(O)=O,3.78
c1c(CC)cccc1C2C(=O)c3ccccc3C2=O,3.92
O=C(OCN1N=CC2=C1N=CNC2=O)C1=CC=CC(CN2C=CN=C2)=C1,0.97
O=C(OCC1=NN=C2N=CNC(=O)C12)C1=CC(CN2C=CN=C2)=CC=C1,0.97
CC1=CC2=C(NC3=C2N=NC(N\N=C\C=C\C2=CC=CO2)=N3)C=C1,2.18
S=C1NN=C(CN2C=CC3=CC=CC=C23)N1C1=CC=CC=C1,2.68
C(c2nnc(Nc1ccccc1)s2)n3ccc4ccccc34,3.47
c1cc2N(C(=O)NC)C(=O)CN=C(c3ccccc3)c2cc1N(=O)=O,1.76
COC1=CC=C(C=C1)C(=O)CSC1=NN=C(O1)C1=CC=CC=C1,4.15
CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1,3.0
n1c(c2ccccc2)c(c3ccccc3)nc(OC)c1,4.21
n1c(c2ccccc2)c(C)ncc1c3ccccc3,4.29
n1c(c2ccccc2)c(C)nc(c3ccccc3)c1,4.28
n1c(c2ccccc2)c(c3ccccc3)nc(C)c1,3.52
Cc1c2[nH]c3ccccc3c2c(C)c2c[n]ccc12,4.8
CC1=C2C=NC=CC2=C(C)C2=NC3=CC=CC=C3C12,4.8
FC1=CC=C(NC(=O)CSC2=C3C4=C(CCC4)SC3=NC=N2)C=C1,4.69
COc1cccc(OC)c1C(=O)Nc2nnc(s2)c3ccc(F)cc3,3.5
FC(F)(F)C1=CC=C(NC(=O)[C@H]2CCC3=CC=CC=C3O2)C=C1,4.5
FC1=CC=CC=C1CC1(CC2=C(F)C=CC=C2)C(=O)O[Pt]2(N[C@@H]3CCCC[C@H]3N2)OC1=O,0.354
FC1=CC(CC2(CC3=CC(F)=CC=C3)C(=O)O[Pt]3(N[C@@H]4CCCC[C@H]4N3)OC2=O)=CC=C1,0.534
c1c(C)cc(C)cc1C2C(=O)c3ccccc3C2=O,4.02
c1cc(CC)ccc1C2C(=O)c3ccccc3C2=O,3.92
ClC1=CC=C(\C=N\OCCC2=NC(=NN2)C2=CC=CC=C2)C=C1,2.83
c1c(OC)cc(OC)cc1C2C(=O)c3ccccc3C2=O,2.86
ClC1=CC=C(\C=N\OCCC2=NN=C(N2)C2=CC=CC=C2)C=C1,2.83
c1c(Cl)cc2C(c3ccccc3)=NCC(=O)N(CSC)c2c1,3.32
c1cc2N(CCO)C(=O)CN(=O)=C(c3ccccc3)c2cc1Cl,0.82
OCCN2C(=O)C(O)N=C(c1ccccc1)c3cc(Cl)ccc23,1.53
c1c(Cl)cc2C(c3ccccc3)=NCC(=O)N(COC)c2c1,2.86
c1c(Cl)cc2C(c3ccc(OC)cc3)=NCC(=O)N(C)c2c1,3.15
COC1=CC=C2NC3=C(CCNC4=CC(Cl)=CC=C34)C2=C1,4.24
c1c(Cl)cc2C(c3ccccc3)=NCC(=O)N(CC)c2c1,3.21
c1c(Cl)cc2C(c3ccccc3C)=NCC(=O)N(C)c2c1,3.03
COC(=O)[C@@H](C)N(c1cc(Cl)c(F)cc1)C(=O)c1ccccc1,3.0
COC(=O)C(C)N(C(=O)C1=CC=CC=C1)C1=CC(Cl)=C(F)C=C1,3.0
FC(F)(F)C1=CN(CC(=O)N2CCN(CC2)C(=O)C2=CC=CO2)C(=O)C(Cl)=C1,2.27
OC(=O)C3CC(NC(=O)Nc1ccccc1)c2c(Cl)cc(Cl)cc2N3,3.28
c1cc(Br)ccc1C(O)(c2ccccc2)CN3C=NC=C3,3.35
COC1=CC2=C(C=C1)[C@@H]3[C@](CO2)(C4=CC5=C(C=C4O3)OCO5)O,2.58
COC1=CC2=C(C=C1)[C@H]3[C@@](CO2)(C4=CC5=C(C=C4O3)OCO5)O,2.58
COc1cc2OCC3(O)c4cc5OCOc5cc4OC3c2cc1,2.58
CS(=O)(=O)C1=CC=C(C=C1)C1=C(C(=O)OC1)C1=CC=CC=C1,3.2
CC1CCCCN1CCCOC(=O)c1cc(Cl)c(Cl)cc1,4.31
c1cc(CCCC)c(Br)cc1NC(=O)CN(CC(=O)O)CC(=O)O,0.1
COc1cc(C=C(C(=O)OCC)C(=O)OCC)ccc1OC,2.89
OC1(N2CCN=C2C2=CC=CC=C12)C1=CC=C(Cl)C=C1,3.7
ClC1=CC=C(\C=N\NC2=CN3C(NN2)=NC2=CC=CC=C32)C=C1,4.81
c1c(Cl)cc2C(c3ccccc3SC)=NCC(=O)Nc2c1,2.99
ClC1=CC(N\C=N\OCC#C)=CC(OCC#C)=C1OCC#C,2.3
Clc1cc(NC=NOCC#C)cc(OCC#C)c1OCC#C,2.3
c1c(Cl)cc2C(c3ccccc3OC)=NCC(=O)Nc2c1,2.63
c1c(Cl)cc2C(c3cc(OC)ccc3)=NCC(=O)Nc2c1,3.14
[CH3:1][N:2]1[C:21]2=[C:15]([CH:16]=[C:17]([Cl:18])[CH:19]=[CH:20]2)[C:8](=[N:7][C@H:5]([OH:6])[C:3]1=[O:4])[C:9]1=[CH:14][CH:13]=[CH:12][CH:11]=[CH:10]1,2.19
CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1,2.19
CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O,2.12
c1cc(OC)ccc1Nc2c3ccc(Cl)cc3ncc2,4.94
[NH2:7][C:6]1=[C:8]2[C:9]3=[C:14]([CH:13]=[CH:12][CH:11]=[CH:10]3)[C:15]3=[CH:16][CH:17]=[CH:1][C:2]([CH:4]=[CH:5]1)=[C:3]23,4.2
Cc1ccccc1C1=NCC(=O)Nc2ccc(Cl)cc21,3.12
CC1=CC=CC(=C1)C1=NCC(=O)NC2=C1C=C(Cl)C=C2,3.33
CC1N=C(c2ccccc2)c3cc(Cl)ccc3NC1=O,3.33
OC(=O)C(C)N(C(=O)c1ccccc1)c2ccc(F)c(Cl)c2,2.9
CC(N(C(=O)C1=CC(Cl)=C(F)C=C1)C1=CC=CC=C1)C(O)=O,2.9
COC(=O)C(C)Oc1ccc(cc1)Oc1[n]cc(cc1Cl)C(F)(F)F,4.0600000000000005
ClC1=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=CS1,4.4
c1cc(OC(=O)c2ccccc2)ccc1N(C)C(=O)C(Cl)Cl,2.56
COc1ccc(cc1O)C1=CC(=O)c2c(cc(O)cc2O)O1,3.1
OC(C[n]1c[n]c[n]1)(c1ccccc1F)c1ccc(F)cc1,2.29
[OH:8][C@@:7]([CH2:6][N:5]1[CH:4]=[N:3][CH:2]=[N:1]1)([C:9]1=[CH:15][CH:14]=[C:12]([F:13])[CH:11]=[CH:10]1)[C:16]1=[C:21]([F:22])[CH:20]=[CH:19][CH:18]=[CH:17]1,2.29
Fc1cc(NC=NOCC#C)cc(OCC#C)c1OCC#C,1.8
FC1=CC(N\C=N\OCC#C)=CC(OCC#C)=C1OCC#C,1.8
COC(=O)C(=C/C1=CC=CC=C1)\S(=O)(=O)C1=CC=C(C=C1)N(=O)=O,2.9
COC(=O)C(=Cc1ccccc1)S(=O)(=O)c2ccc(cc2)N(=O)=O,2.9
O=C(NC1=CC=C2OCOC2=C1)[C@@H]1COC2=CC=CC=C2O1,3.28
CC(=O)Nc1cc2c(cc1)C(=O)c1cc(C)ccc1S2(=O)=O,2.76
COC(=O)Cc1ccc(cc1)n2sc3ccccc3c2=O,2.83
N1C(=O)CC1Oc2ccccc2C(=O)c3ccccc3,1.83
N1C(=O)CC1Oc2ccc(C(=O)c3ccccc3)cc2,2.14
COC1=CC=C(C=C1)N1C(=O)CC2=CC=CC=C2C1=O,2.56
CNC=C2c1cccc(O)c1C(=O)c3c(O)cccc23,3.55
s1ccnc1C(c2ccc(O)cc2)c3ccc(O)cc3,2.96
c1ccc2cccnc2c1OCc3ccccc3,3.51
Cc1[n][n](c(Nc2ccc(cc2)[N+]([O-])=O)c1[N+]([O-])=O)-c1ccccc1,2.78
CN(C)C1=CC=C(C=C1)C1=NC2=C(S1)C=C(C=C2)C#N,3.2
CC1=NC2=CC=C(C)C(SC3=CC=C(C=C3)N(=O)=O)=C2C(=O)N1,3.04
CN1c2ccc(cc2C(=NCC1=O)c1ccccc1)[N+]([O-])=O,2.16
O=C1CN=C(c3ccccc3)c2cc(N(=O)=O)cc(C)c2N1,2.44
NC1C=CC2=CC=C3CC=CC4=CC=C1C2=C34,4.31
c1cccc2c(cccc21)Nc1ccccc1,4.2
c1c(ccc2ccccc21)Nc1ccccc1,4.38
C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5,2.61
Oc1cc2OCC3c4cc5OCOc5cc4OC3c2cc1,2.61
c1cc2CSc3ccc(CC(=O)O)cc3C(=O)c2cc1,2.97
C1C(C(=O)O)C2=CC=C(C(=O)c3ccc(C(F)(F)F)cc3)N2C1,3.71
OCC#CC(O)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1,3.61
O=C1CN=C(c3ccccc3F)c2cc(F)ccc2N1C,2.41
CC(C(O)=O)C1=CC2=C(OC(=N2)C2=CC=C(Cl)C=C2)C=C1,3.23
COC1=CC=C(C=C1)C1=C(O)C2=CC=C(Cl)C=C2NC1=O,3.58
C[C@@H]1N=C(c2ccccc2Cl)c2cc(ccc2NC1=O)[N+]([O-])=O,2.72
CC1N=C(C2=CC=CC=C2Cl)C2=CC(=CC=C2NC1=O)N(=O)=O,2.72
CN1C(=O)CN=C(c2ccccc2Cl)c3cc(ccc13)N(=O)=O,2.56
c1c(F)cc2C(c3ccc(Cl)cc3)=NCC(=O)N(C)c2c1,3.1
CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F,2.75
CCN(Cc1c(F)cccc1Cl)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O,5.45
OC(=O)C1=C(CNS(=O)(=O)C2=CC=CC=C2)C2=C(Cl)C=C(Cl)C=C2N1,3.1
ClC1=CC(N\C=N\OC2=CC=CC=C2)=CC(Cl)=C1OCC#C,4.4
Clc1cc(NC=NOc2ccccc2)cc(Cl)c1OCC#C,4.4
CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=C(Cl)C=CC=C1,3.12
C1CC2=CC=CC3=C2C2=C(C=CC=C12)C=C3,4.92
C1Cc2ccc3cccc4ccc(=C1)c2c34,4.92
O=C1c2ccccc2C(=O)C=C1Nc1ccccc1,2.84
c1c(C(#N))cc2C(c3ccccc3)=NCC(=O)Nc2c1,1.82
C1C(C(=O)O)C2=CC=C(C(=O)c3cc(C(F)(F)F)ccc3)N2C1,3.69
c1ccccc1C(=O)NCC(=O)Oc2cc(C(F)(F)F)ccc2,3.3
OC(=O)Cc1cc2SCc3ccccc3C(=O)c2cc1,2.97
CC1=CC(C(C#N)=C(N)N1C1=CC=C(C=C1)C(N)=O)(C(F)(F)F)C(F)(F)F,4.41
COC1=CC=C(C=C1)C1C(=O)C2=CC=CC=C2C1=O,2.88
c1c(OC)cccc1C2C(=O)c3ccccc3C2=O,2.88
O=C(\C=C\C(=O)C1=CC=CC=C1)C1=CC=CC=C1,3.16
O=C(C=CC(=O)c1ccccc1)c1ccccc1,3.16
CCc1cc2c(cc1)C(=O)c1ccccc1C2=O,4.37
CC1C(=O)c2ccccc2OC=1c1ccccc1,3.92
Cc1cc(ccc1)C1C(=O)c2ccccc2C1=O,3.46
CC(=O)c2c1ccccc1cc3ccccc23,3.6
c1ccc2ccc(O)c(C=NNC(=O)C3=CC=CO3)c2c1,3.41
OC1=C(\C=N\NC(=O)C2=CC=CO2)C2=CC=CC=C2C=C1,3.41
c1ccccc1C(=O)NCC(=O)Oc2ccc(C(#N))cc2,2.11
c1ccccc1C(=O)NCC(=O)Oc2cc(C(#N))ccc2,2.11
[O:18]=[C:17]1[O:19][C:20]2=[CH:1][CH:2]=[CH:3][CH:4]=[C:5]2[C:6](\[CH:7]=[N:8]/[NH:9][C:10]2=[CH:15][CH:14]=[CH:13][CH:12]=[CH:11]2)=[CH:16]1,3.63
c1ccccc1NC(=O)C(C(#N))=Cc2ccccc2,3.41
O=C(NC1=CC=CC=C1)C(=C\C1=CC=CC=C1)\C#N,3.41
n1c(c2ccccc2)c(c3ccccc3)ncc1,3.19
Cc1c2[nH]c3ccccc3c2cc2c[n]ccc21,4.06
CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F,2.06
c1c(I)cc2C(c3ccccc3F)=NCC(=O)N(C)c2c1,3.14
COC(=O)C(=C\C1=CC=CC=C1)\S(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O,2.9
CCc1cc2cc3ccccc3cc2cc1,5.85
COc1cc2c(Nc3cc(Br)ccc3)[n]c[n]c2cc1OC,3.49
Clc1cc(NC=NOCC=C)cc(OCC#C)c1OCC#C,2.7
CC1=CC=C(CO)C(\C=N\NC(=O)C2=CC=CC(Cl)=C2)=C1O,3.83
c1ccccc1NC(=O)CN(C(=O)CCl)c2ccccc2,2.32
COc1ccc(cc1)C(c1ccc(cc1)OC)C(Cl)(Cl)Cl,5.08
CCOCOc1ccc(cc1)C(=O)Nc1cccc(Cl)c1Cl,4.3
COC1=C(Cl)C=CC(Cl)=C1C(=O)NC1=CC=C(C)C=C1C,4.0
[CH3:12][C@H:11]([O:10][C:9]1=[CH:1][CH:2]=[C:3]([Cl:4])[C:5]([CH3:6])=[C:7]1[Cl:8])[C:13](=[O:14])[NH:15][C:16]1=[CH:21][CH:20]=[CH:19][CH:18]=[CH:17]1,4.8
CC(OC1=CC=C(Cl)C(C)=C1Cl)C(\O)=N\C1=CC=CC=C1,4.8
Cc1c(Cl)c(ccc1Cl)OC(C)C(O)=Nc1ccccc1,4.8
CC(OC1=C(Cl)C(C)=C(Cl)C=C1)C(=O)NC1=CC=CC=C1,4.8
c1cc2c(OC(=O)C)c(OC)c(OC)c(OC(=O)C)c2cc1Br,3.39
Cc2ccc(CO)c(C=NNC(=O)c1cccc(Br)c1)c2O,3.91
CC1=CC=C(CO)C(\C=N\NC(=O)C2=CC=CC(Br)=C2)=C1O,3.91
COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1,2.6
COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1,2.6
C[C@@H](C(O)=O)C1=CC=CC(=C1)C(=O)C1=CC=CC=C1,3.16
O=S(=O)(\C=C\C=C\SC1=CC=CC=C1)C1=CC=CC=C1,4.03
C(COC1=NN=NN1C1=CC=CC=C1)OC1=NN=NN1C1=CC=CC=C1,3.72
NC(=N)C1=CC2=C(C=C1)N=C(CC1=NC3=C(N1)C=CC=C3)N2,1.27
OC(=O)c1ccc(N=NN(C)Cc2ccc(C(#N))cc2)cc1,3.6
Cc2ccc(CO)c(C=NNC(=O)c1cccc(Cl)c1)c2O,3.83
ClC1=CC(N\C=N\OCC=C)=CC(OCC#C)=C1OCC#C,2.7
c1ccccc1NC2=C(N(=O)=O)C(C)=NN2c3ccccc3,2.98
C#CCOC1COc2cc(Cl)c(cc2N=1)OC(=O)N1CCCC1,2.93
CC1=NN(C(N)=C1C1=CC=CC=C1)C1=CC=CC=C1,3.27
O[C@H]1C[C@@H](O[C@@H]1COC(=O)c1ccccc1)N1C=C(I)C(=O)NC1=O,1.4
OC1CC(OC1COC(=O)C1=CC=CC=C1)N1C=C(I)C(=O)NC1=O,1.4
CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1C1=CC=CC(I)=C1,4.48
c1cc2c(OC(=O)C)c(OC)c(OC)c(OC(=O)C)c2cc1F,2.75
CC(C(O)=O)c2ccc(OCc1ccccc1)c(F)c2,3.61
Cc2ccc(CO)c(C=NNC(=O)c1cccc(F)c1)c2O,3.41
CC1=CC=C(CO)C(\C=N\NC(=O)C2=CC=CC(F)=C2)=C1O,3.41
N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F,1.5
COc1ccc(cc1)C(c1ccc(cc1)OC)C(F)(F)F,4.76
OCC(NC(=O)C(F)(F)F)C(O)c1ccc(cc1)c2ccccn2,1.31
COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1,2.05
CC(=O)Oc1c(OC)c(OC)c(OC(C)=O)c2cc(Cl)ccc21,3.26
c1c(Cl)c2c(OC(=O)C)c(OC)c(OC)c(OC(=O)C)c2cc1,3.16
COc1ccc(COC(C(=O)O)c2ccccc2)cc1Cl,2.45
OC(=O)Cc1cc(Cl)c(cc1)OCCc1ccccc1,3.53
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3SC5=CC=C(C=C5)Cl)N)O)OP(=O)(O1)O,-0.98
c12ncnc(N)c1nc(Sc5ccc(Cl)cc5)n2C3OC4COP(=O)(O)OC4C3O,-0.98
CN(CC1=CC=C(C=C1)C#N)\N=N\C1=CC=C(C=C1)C(O)=O,3.6
CC1=CC(=O)NN=C1C=CC1=CC=C(C=C1)N1C=CN=C1,1.71
c1ccccc1NC(=O)CN(C(=O)C(Cl)Cl)c2ccccc2,2.96
COc3cc2ncnc(Nc1cccc(I)c1)c2cc3OC,3.65
COc3cc2ncnc(Nc1cccc(F)c1)c2cc3OC,2.96
COc3cc2ncnc(Nc1ccc(F)cc1)c2cc3OC,2.87
COc3cc2ncnc(Nc1ccccc1F)c2cc3OC,2.2
CN1C(=O)CN=C(c2cc(N)ccc12)c1ccccc1F,1.3
NC(=O)C1=CN(CCCC#N)C(=O)C=C1NC1=CC=C(I)C=C1F,1.87
CC1=NN(C(C)=C1)C1=NCCN1S(=O)(=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,4.7
C[C@@H](OC1=CC=CC=C1)C(=O)NC1=CC=C(OC(F)(F)F)C=C1,4.77
C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1,1.0
CC1=C(OCC(F)(F)F)C=CN=C1C[S@@](=O)C1=NC2=CC=CC=C2N1,2.38
OC[C@@H](O)CONC(=O)C1=CC=C(F)C(F)=C1NC1=CC=C(I)C=C1F,2.29
Fc1cccc(F)c1NS(=O)(=O)C2=NN(c3ccccc3)C(CC)=N2,3.7
OC(=O)C1C2=CC(C)=C(C(=O)c3ccc(Cl)cc3)N2CC1,3.6
COc3cc2ncnc(Nc1cccc(Cl)c1)c2cc3OC,3.51
CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1,2.44
C\N=C1\CN(O)C(C2=CC=CC=C2)=C2C=C(Cl)C=CC2=N1,2.44
CN=C1CN(C(=C2C=C(C=CC2=N1)Cl)C3=CC=CC=C3)O,2.44
CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,4.74
OC(C1CC1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,5.5
Clc1ccc(C)c(Cl)c1NS(=O)(=O)C2=NN(c3ccccc3)C(C)=N2,4.4
OC(=O)C1C2=CC(C)=C(C(=O)c3ccc(F)cc3)N2CC1,2.97
c1cc(N(=O)=O)ccc1C(=O)OCC(O2)C(O)CC2N3C(=O)NC(=O)C(I)=C3,1.24
CC1=CC(=O)NN=C1\C=C\C1=CC=C(C=C1)N1C=CN=C1,1.71
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)I)COC(=O)C3=CC=C(C=C3)[N+](=O)[O-])O,1.24
c1c(SC)cc2C(c3ccccc3)=NCC(=O)Nc2c1,2.92
c1ccccc1C(=O)NCC(=O)Oc2cc(C(=O)N)ccc2,1.2
CC(C)C1=CC2=C(OC3=NC(N)=C(C=C3C2=O)C(O)=O)C=C1,4.1
[CH3:17][NH:16][C:15]1=[C:10]2[C:8](=[O:9])[C:7]3=[C:2]([OH:1])[CH:3]=[CH:4][C:5]([NH:21][CH3:22])=[C:6]3[C:19](=[O:20])[C:11]2=[C:12]([OH:18])[CH:13]=[CH:14]1,1.61
CC1=C(C(=NO1)C1=CC=CC=C1)C1=CC=C(C=C1)S(N)(=O)=O,3.2
OCN1C(=O)NC(C1=O)(c2ccccc2)c3ccccc3,2.23
CCC1=C(N=C2C=C(O)C(=O)C3=C2C=CC=C3)C(C)=NO1,1.57
O=C1CN=C(c3ccccc3)c2cc(S(=O)C)ccc2N1,0.8
CN(C(=O)COc1[n]c2ccccc2[s]1)c1ccccc1,3.23
CC(C(=O)N)c1ccc(cc1)n2sc3ccccc3c2=O,2.07
c1ccccc1CC2=N(=O)ON=C2Cc3ccccc3,3.65
c1c(OC)cc2C(c3ccccc3)=NCC(=O)Nc2c1,2.24
C(C1COC2=CC=CC=C2O1)C1=NC2=CC=CC=C2N1,3.29
c1ccccc1C2(c3ccccc3)C(=O)N(C)C(=O)N2,2.28
[CH3:1][NH:2][C:3]1=[C:8]2[C:9](=[O:10])[C:11]3=[CH:16][CH:15]=[CH:14][CH:13]=[C:12]3[C:17](=[O:18])[C:7]2=[C:6]([NH:19][CH3:20])[CH:5]=[CH:4]1,2.7
c1cc2NC(=O)CN=C(c3ccccc3)c2cc1C,2.62
[CH3:9][C:5]1=[CH:6][CH:7]=[CH:8][CH:10]=[C:4]1[N:3]1[C:11]([CH3:18])=[N:12][C:13]2=[C:19]([CH:17]=[CH:16][CH:15]=[CH:14]2)[C:2]1=[O:1],2.5
C(C1=CC=CC=C1)[N+]1=CC=CC2=CC=CC=C12,-0.82
[Br-].C(c1ccccc1)[n+]1cccc2ccccc12,-0.82
Nc1ccc2c3c1cccc3-c1ccccc1-2,4.2
c(c(c(cc1)ccc2)c2cc3)(c3ccc4N)c14,4.31
c1ccc(OCC)cc1C=C(C(=O)OCC)C(=O)OCC,3.39
[Br-].CCCCCCCCCC[n+]1ccccc1,-0.72
CCCCOC(=O)C(CC)C(CO)CC1=CN=CN1C,1.73
OC(CNC1CCCC1)CON=C(C2CC2)C3CC3,2.46
CCCCCCCC[N+]1=CC(C)=C(C)C=C1,-0.41
CCCCCCCC[N+]1=CC=C(C)C=C1C,-0.57
CCCCCCCCCC[N+]1=CC=CC=C1,-0.72
[I-].CCCCCCCC[n+]1cc(C)c(C)cc1,-0.41
[I-].CCCCCCCC[n+]1ccc(C)cc1C,-0.57
[I-].CCCCCCCC[N+]1=CC(C)=CC(C)=C1,-0.17
[I-].CCCCCCCCCC[n+]1ccccc1,0.11
C[N+](C)(CCCCC1=CC=CC=C1)CCCS([O-])(=O)=O,-1.17
[NH2:10][C:9]1=[CH:8][C:7]2=[C:17]3[C:12]([CH:13]=[CH:14][C:15]4=[C:16]3[C:4]([CH:5]=[CH:6]2)=[CH:3][CH:2]=[CH:1]4)=[CH:11]1,4.31
C[N+](C)(CCCCS([O-])(=O)=O)CCCC1=CC=CC=C1,-1.7
c1ccccc1OCCOCC(O)CNC(C)(C)C,2.35
[CH3:1][O:2][CH2:3][CH2:4][C:5]1=[CH:19][CH:18]=[C:8]([O:9][CH2:10][C@H:11]([OH:12])[CH2:13][NH:14][CH:15]([CH3:16])[CH3:17])[CH:7]=[CH:6]1,1.88
c1c(OC)c(CCCC)cc(OC)c1CC(N)C,4.0
c1ccccc1CCOCC(O)CNC(C)(C)C,2.52
c1ccccc1CCCOCC(O)CNC(C)C,1.94
c1c(OC)c(C(C)(C)C)cc(OC)c1CC(N)C,3.91
CCCCC(=O)NC1C2CC3CC(C2)CC1C3,3.8
N1=CNC(C)=C1CSCCNC(=N)NCCSCC2=C(C)NC=N2,1.34
CCCCOC(=O)[C@@H](CC)[C@@H](CC1=CN=CN1C)CO,1.73
N1N=C(C)C(N(=O)=O)=C1C(=O)NCCCCCCCCCC,4.48
CCCCCCCCCCNC(=O)C1=NNC(C)=C1N(=O)=O,4.48
[Cl-].CCCCN1C=C[N+](COC(CC)C(C)(C)N(=O)=O)=C1\C=N\O,-0.16
CC(C)CC(N)C(=O)NC(C)C(=O)NC(CC(C)C)C(O)=O,-2.03
CC(C)CC(N)C(=O)NC(CC(C)C)C(=O)NC(C)C(O)=O,-4.95
CC(C)(O)C2CCC1(C)CCCC(O)(CO)C1C2,1.54
CC(C)(O)C2CCC1(C)CCCC(C)(O)C1C2,3.04
CSCCC(NC(=O)C(C)NC(C)=O)C(=O)NC(C(C)C)C(N)=O,-0.63
CC(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)(C)C,-0.51
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)C,-0.67
CC(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)N,-0.67
CC[C@H](C)[C@@H](C(=O)NCC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)C,-0.45
CC(=O)NC(C(C)C)C(=O)NC(C(C)CC)C(=O)NCC(=O)N,-0.45
O=NN(CCCl)C(=O)NC1CCCCCCCCCCC1,5.64
COC1OC(CO)C(OC)C(O)C1NC(=O)CCCCCC(O)=O,-1.18
CC1(CC(C(N1[O])(C)C)N(C(=O)N[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O)N=O)C,1.81
C\C=C(/C)C(=O)OC1CC(C)CCC1C(C)C,6.2
CC=C(C)C(=O)OC1CC(C)CCC1C(C)C,6.2
CC2CCC1OC1(C)C23CCC(C3)C(C)(C)O,2.7
CC(C)(O)C2CCC1(C)CCCC(=C)C1C2,4.64
CC1CCC=C(C)C12CCC(C2)C(C)(C)O,4.59
CC1=C(CSCCNC(=N)NCCSCC2=C(C)N=CN2)N=CN1,1.34
O=C(NC12CC3CC(C1)CC(C2)C3)NP(=O)(N1CC1)N1CC1,1.81
[Cl-].CCCC(OC[N+]1=C(\C=N\O)N(C)C=C1)C1CCCC1,0.22
CCCCCCCN(C)/N=N/c1ccc(cc1)C(N)=O,4.2
c1cc(S(=O)(=O)N(C)C)ccc1N(C)C(=O)CCOCCC,1.26
c1c(OCC(=O)NC)cccc1OCC(O)CNC(C)C,0.35
c1cc(OCC(=O)NC)ccc1OCC(O)CNC(C)C,0.56
c1cc(S(=O)(=O)N(C)C)ccc1N(C)C(=O)CCCCC,2.16
OC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2,0.14
C1(=O)NC(=O)C2(CCCCCCCCCCC2)C(=O)N1,3.51
CCC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1,1.02
c1ccccc1OCC(O)CNCCNC(=O)C(C)C,1.14
c1c(CNC(=O)C)cccc1OCC(O)CNC(C)C,0.34
c1cc(CNC(=O)C)ccc1OCC(O)CNC(C)C,0.32
CC(=O)NC1=CC=CC=C1OCC(O)CNC(C)(C)C,0.32
CCCNC1=CC=C(C=C1)C(=O)OCC(C[NH+](C)C)O.[Cl-],-1.52
[Cl-].CCC[NH2+]C1=CC=C(C=C1)C(=O)OCC(O)CN(C)C,-1.52
CC(=O)N[C@@H](CC12CC3CC(C1)CC(C3)C2)C(=O)N,1.9
CC(=O)NC(CC12CC3CC(CC(C3)C1)C2)C(N)=O,1.9
CC(NC12CC3CC(CC(C3)C1)C2)C(=O)NC(C)=O,1.9
CCN(CC)CCCNC(=O)c1ccccc1OC,1.76
CC(C)(NCC(O)CON=C(C1CC1)C2CC2)C#C,1.6
CCN(CC)C(C)C(=O)Nc1c(C)cccc1C,2.73
COc1ccc(cc1C(=O)NCCN(CC)CC)S(C)(=O)=O,0.9
CCCCCCCN(C)N=NC1=CC=C(C=C1)C(N)=O,4.2
CCN(CC)CCNC(=O)c1c(C)cc(N)cc1C,0.98
C1CN(CC)CC1CNC(=O)c2c(OC)cc(N)c(S(=O)(=O)N)c2,0.66
CCN(CC)CCC(=O)Nc1c(C)cc(N)cc1C,0.93
C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN,-1.76
CCCCCCCNCc1ccc(C)cc1,5.12
N1C(=O)N(OCCCCCCCCCC)C(=O)C(Br)=C1C,4.65
C[C@@H]1CC[C@H]2[C@H]([C@@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)O)C,2.19
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O)O[C@@H]3OC4(C)CC[C@@H]1[C@@]23OO4,2.19
C1C(C)C2CCC3(C)OOC24C(C1)C(C)C(O)OC4O3,2.19
CC1COC2OC3(C)CCC4C(C)CCC1C24OO3,3.16
CCCCCCCCCc1ccccc1O,5.76
c1ccc(O)cc1CCCCCCCCC,5.61
C\C1=C\CC(C)(C)\C=C/CC2(C)OC2CC1,4.45
CC2=CCC(C)(C)C=CCC1(C)OC1CC2,4.45
[CH3:1][CH2:2][O:3][P@:4](=[S:5])([NH:6][CH:7]([CH3:8])[CH3:9])[O:10][C:11]1=[C:16]([CH:15]=[CH:14][CH:13]=[CH:12]1)[C:17](=[O:18])[O:19][CH:20]([CH3:21])[CH3:22],4.12
CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C,4.12
CCCCOC(=O)N1C=NC(CSCCN\C(NC)=N\C#N)=C1C,2.15
CNC(=NC#N)NCCSCC1=C(C)N(C(=O)OCCCC)C=N1,2.15
CCCC(=O)OCN1C=NC(CSCCN\C(NC)=N\C#N)=C1C,1.6
CNC(=NC#N)NCCSCC1=C(C)N(COC(=O)CCC)C=N1,1.6
CCCc2nc(NCN1CCCC1=O)nc(n2)N3CCOCC3,1.62
C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC(C)C)N,-2.03
CCC(C)C([NH3+])C(=O)NC(CO)C(=O)NC(C(C)CC)C([O-])=O,-2.64
CCC(C)C(N)C(=O)NC(CO)C(=O)NC(C(C)CC)C(O)=O,-2.64
C1=CC=C2C(=C1)C(=C(N2)C3=NC4=CC=CC=C4C3=O)O,3.72
c1c(N(=O)(=O))cc2C(c3c(C(F)(F)F)cccc3)=NCC(=O)Nc2c1,2.51
FC1=CC=C(C=C1)C1=C(C=CO1)C1=CC=C(F)C=C1,5.11
CC1=CC2=C([C@@H](C3=CC=CC(F)=C3F)C(C#N)=C(N)O2)C(=O)O1,3.1
O=C1C(Nc2ccccc2)=C(Cl)C(=O)c2ccccc12,4.22
CSC1=NN2C(N=C(SC)C(C#N)=C2C2=CC=C(Cl)C=C2)=C1C#N,5.51
FC(F)(F)C1=CC=CC=C1C1=NCC(=O)NC2=CC=C(Cl)C=C12,3.19
O=n1c(c2ccc(Br)cc2)c(c3ccc(Br)cc3)ncc1,3.41
S=C=Nc1ccc2cc3ccccc3cc2c1,5.7
O=C1N(C(=O)c2ccccc2C1=O)c3ccccc3,1.14
N#Cc1c2ccccc2cc2ccccc21,4.26
Clc1ccccc1c3cc(=O)c2ccccc2o3,3.61
Clc1ccc(cc1)c3cc(=O)c2ccccc2o3,3.89
Clc2ccc1oc(cc(=O)c1c2)c3ccccc3,3.92
Clc1cccc(c1)c3cc(=O)c2ccccc2o3,3.91
O=C1C(c2ccc(Cl)cc2)C(=O)c2ccccc12,3.61
O=C1C(c2cc(Cl)ccc2)C(=O)c2ccccc12,3.61
COC(=O)c1cc(ccc1[N+]([O-])=O)S(=O)(=O)c1ccc(cc1Cl)C(F)(F)F,3.57
Clc1cc(C(F)(F)F)ccc1S(=O)c2cc(C(=O)OC)c(N(=O)(=O))cc2,3.65
COC(=O)c1cc(ccc1[N+]([O-])=O)Oc1cc(ccc1Cl)C(F)(F)F,4.21
N#CC(C#N)=C(c1ccccc1)c1ccccc1,3.55
O=C1C(NC2=C1C=CC=C2)=C1NC2=C(C=CC=C2)C1=O,3.72
Clc1cc(C(F)(F)F)ccc1Sc2cc(C(=O)OC)c(N(=O)(=O))cc2,4.76
O=C1/C(/Nc2ccccc12)=C1\Nc2ccccc2C\1=O,3.72
c1ccc2C(c3ccccc3C(F)(F)F)=NCC(=O)Nc2c1,2.47
c1ccc2C(c3ccc(C(F)(F)F)cc3)=NCC(=O)Nc2c1,3.34
FC(F)(F)c1ccc2NC(=O)CN=C(c3ccccc3)c2c1,3.1
FC(F)(F)c2ccc1C(=NCC(=O)Nc1c2)c3ccccc3,3.18
CN1C(SCC2=CC(F)=CC(F)=C2)=NN=C1C1=CC2=NON=C2C=C1,3.68
ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1,4.7
[OH:16]\[N:15]=[C:7](/[NH:8][C:9]1=[CH:14][CH:13]=[CH:12][CH:11]=[CH:10]1)[C:6]1=[C:17]([Cl:18])[C:19](=[O:20])[O:21][C:22]2=[CH:1][CH:2]=[CH:3][CH:4]=[C:5]12,2.58
OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,3.0
COc1cc2c(cc1)[nH]c1c3ccc(Cl)cc3[n]cc21,4.49
n1c(c2ccccc2)c(c3ccccc3)nc(Cl)c1,4.05
c1c(Cl)cc2C(c3c(Cl)cccc3Cl)=NCC(=O)N(C)c2c1,3.04
c1cccc(C(=O)O)c1C2=C(Br)c3cc(C)ccc3O2,5.19
FC(F)(F)C1=CC(N\C=C\C(=O)C2=CC=C(Br)C=C2)=CC=C1,5.65
c1cccc2c3c(ccc21)[s]c1ccccc13,5.19
c1c2c3ccccc3[s]c2cc2ccccc21,5.34
c1cccc2c3ccc4[s]ccc4c3ccc21,5.35
c1c2c3ccccc3oc2cc2ccccc21,5.05
[O:21]=[C:20]1[O:22][C:23]2=[CH:1][CH:2]=[CH:3][CH:4]=[C:5]2[C:6](=[CH:19]1)[C:7]1=[N:8][O:9][S@@:10](=[O:11])[N:12]1[C:13]1=[CH:18][CH:17]=[CH:16][CH:15]=[CH:14]1,2.16
[O:1]=[C:2]1\[C:10]([NH:5][C:4]2=[CH:6][CH:7]=[CH:8][CH:9]=[C:3]12)=[C:11]1\[NH:12][C:13]2=[CH:18][CH:17]=[CH:16][CH:15]=[C:14]2[C:19]1=[O:20],3.72
COC(=O)c1cc(ccc1[N+]([O-])=O)Oc1ccc(cc1Cl)C(F)(F)F,4.26
Clc1ccc2C(c3c(F)cccc3F)=NCC(=O)Nc2c1,2.88
CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C([NH3+])CO)C([O-])=O,-1.99
CCCCCCCCOC(=O)CCCCCC,6.11
CCCCCCCCCCCOC(=O)CCC,6.11
CCCCCCCCCCCC(=O)OCCC,6.11
CCCCCCCCCCCCCC(=O)OC,6.41
OC1CCCCCCCCCCCCCC1,4.8223
COC1OC(CO)C(OC)C(O)C1NC(=O)C(N)CCC(C)C,-1.04
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C,0.4
CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CO)N,-2.03
CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(N)CO)C(O)=O,-2.03
CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C([NH3+])CO)C([O-])=O,-2.03
CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O)N,-2.35
CC(C)CC(N)C(=O)NC(CO)C(=O)NC(CC(C)C)C(O)=O,-2.35
CC(C)CC([NH3+])C(=O)NC(CO)C(=O)NC(CC(C)C)C([O-])=O,-2.35
[CH3:19][CH:18]([CH3:20])[CH2:17][C@@H:16]([NH:15][C:13](=[O:14])[C@H:9]([NH:8][C:6](=[O:7])[C@@H:4]([NH2:5])[C@H:2]([CH3:1])[OH:3])[CH:10]([CH3:11])[CH3:12])[C:21]([OH:23])=[O:22],-1.97
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(C)C)C([O-])=O,-1.97
CC(C)CC(NC(=O)C(NC(=O)C(N)C(C)O)C(C)C)C(O)=O,-1.97
CCC(C)C(N)C(=O)NC(CO)C(=O)NC(CC(C)C)C(O)=O,-2.28
CCC(C)C([NH3+])C(=O)NC(CO)C(=O)NC(CC(C)C)C([O-])=O,-2.28
[CH3:23][CH2:22][C@@H:20]([CH3:21])[C@H:16]([NH:15][C:13](=[O:14])[C@@H:8]([CH2:9][CH:10]([CH3:11])[CH3:12])[NH:7][C:5](=[O:6])[C@@H:3]([NH2:4])[CH2:2][OH:1])[C:17]([OH:19])=[O:18],-1.99
CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(N)CO)C(O)=O,-1.99
CCCCCCCCCC(=O)OCCCCC,6.11
CCCCCCCOC(=O)CCCCCCC,6.11
c1c(Cl)cc2C(c3c(F)cccc3F)=NCC(=O)Nc2c1,2.68
CCCCCCCCCCCCCCC,7.72
Clc1c(Cl)cc2C(c3ccccc3F)=NCC(=O)Nc2c1,3.63
Clc1cc(C(F)(F)F)ccc1Oc2cc(C(=O)OC)c(Cl)cc2,5.04
O=C1C(c2ccc(Br)cc2)C(=O)c2ccccc12,3.76
C1C(C(=O)O)C2=CC=C(C(=O)c3c(F)c(F)c(F)c(F)c3F)N2C1,3.24
FC(F)(F)C1=CC(=CC=C1)N1C(=S)S\C(=C/C2=CSC=C2)C1=O,5.8
FC(F)(F)S(=O)C1=C(C=CC=C1)N1C(=O)C2=CC=CC=C2C1=O,3.3
FC(F)(F)C1=CC=CC=C1N1C(=O)C2=CC=CC=C2C1=O,3.55
[O-][N+](=O)C1=CC(\C=N\N2C(=O)C3=CC=CC=C3C2=O)=C(Cl)C=C1,4.03
Clc2ccc1oc(cc(=O)c1c2)c3ccccc3Cl,4.09
Clc1ccc(c(Cl)c1)c3cc(=O)c2ccccc2o3,4.13
Clc2cc(Cl)c1oc(cc(=O)c1c2)c3ccccc3,4.76
Clc1cccc(Cl)c1c3cc(=O)c2ccccc2o3,3.79
Clc1cccc(c1)c3cc(=O)c2cc(Cl)ccc2o3,4.38
Fc1ccc(cc1)Oc1cc[n]c2cc(Cl)cc(Cl)c21,4.66
n1c(C)c(C(#N))cc(C(#N))c1Nc2c(N(=O)(=O))cc(N(=O)(=O))cc2C(F)(F)F,2.8
CCCCCCCCCC[N+](C)(C)CCCS([O-])(=O)=O,0.57
CCCCCCCCCCCCCCCO,6.64
CCCCCCCCCCCCN1CCCN[Pt]1(Cl)Cl,1.53
CN(C)c1[n][n]c(c2ccccc21)-c1ccccc1,3.22
NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21,3.51
CN1C(=O)CN=C(c2cc(N)ccc12)c1ccccc1,1.46
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)S(=O)(=O)O)C(=O)O)C,0.59
NC1=NNC(=N1)C1=CC=NC(NCCCC2=CC=CC=C2)=C1,3.05
n1c(N)nc2ncc(CNc3ccccc3C)c(C)c2c1N,1.98
CCN(CCO)C1=CC=C(C=C1)\N=N\C1=CC=C(C=C1)[N+]([O-])=O,4.3
CCN(CCO)c1ccc(cc1)N=Nc1ccc(cc1)[N+]([O-])=O,4.3
O=C(CCNNC(=O)C1=CC=NC=C1)NCC1=CC=CC=C1,0.87
CCC[C@@H]1C(=O)C[C@H](C(C)C)C(C#N)(C#N)C1(C#N)C#N,3.3
CN(C)CCN1c2ccccc2Sc2ccccc12,4.2
Cc1ccc(SCCNc2ccccc2C(=O)N)cc1,3.15
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)S(=O)(=O)O)C(=O)O)C,-0.22
C1=CC=C(C=C1)CN2C(=O)C=CN(C2=O)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,0.33
CC1=CC=NC2=C1NC(=O)C1=CC=CN=C1[C@H]2C1CC1,2.41
O1C(CO)C(O)C(O)C1N2C(=O)N(Cc3ccccc3)C(=O)C=C2,0.33
CC1CSC2C(NC(=O)C(O)c3ccccc3)C(=O)N2C1C(=O)O,0.47
CC1(C)S[C@@H]2[C@H](NC(=O)COC3=CC=CC=C3)C(=O)N2[C@@H]1C(O)=O,2.09
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COC1=CC=CC=C1)C(O)=O,2.09
CC1(C)S[C@H]2[C@@H](NC(=O)COC3=CC=CC=C3)C(=O)N2[C@@H]1C(O)=O,2.09
CC1(C)SC2C(NC(=O)COC3=CC=CC=C3)C(=O)N2C1C(O)=O,2.09
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)O)C(=O)O)C,1.4
CC1(C)S[C@H]2[C@@H](NC(=O)[C@H](O)C3=CC=CC=C3)C(=O)N2[C@@H]1C(O)=O,1.4
O=C(NC(C(=O)N1C(C(=O)O)C(S2)(C)C)C12)C(O)c(cccc3)c3,1.4
c1ccccc1CCCNc2cc(C3=NNC(N)=N3)ccn2,3.05
OCC(=O)N1CCN(CC2=CC=NC(NC3=NC=C(S3)C#N)=C2)CC1,1.68
CCS(=O)(=O)C1=C(N2C=CC=CC2=N1)S(=O)(=O)NC(=O)NC3=NC(=CC(=N3)OC)OC,0.73
CC(=O)N1CCN(CC2=CC=NC(NC3=NC=C(S3)C#N)=C2)CC1,2.05
C1=CN=CN1C(=S)OC(C(C)(C)C)COc2ccc(Cl)cc2,4.96
Clc1ccc(cc1)N2CC(=CC2=O)N3CCCCCC3,3.4
CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1,2.6
[CH3:1][N:2]([CH3:3])[CH2:4][CH2:5][C@H:6]([C:7]1=[CH:13][CH:12]=[C:10]([Cl:11])[CH:9]=[CH:8]1)[C:14]1=[N:19][CH:18]=[CH:17][CH:16]=[CH:15]1,3.38
CN(C)CC[C@@H](C1=CC=C(Cl)C=C1)C1=NC=CC=C1,3.39
COCCOCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl,2.03
C1=CN=CN1C(=O)OC(C(C)(C)C)COc2ccc(Br)cc2,4.37
C1=CN=CN1C(=S)OC(C(C)(C)C)COc2ccc(Br)cc2,5.11
CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1,3.4
CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1,3.4
CC1=CC(=O)Oc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12,-0.66
O(C(C(O)C(O)C1O)CO)C1Oc2ccc3ccccc3c2,0.76
CCCc1ccc(OCC(C)O)c2C(=O)C=C(Oc12)C(=O)O,3.0
OC(=O)CCCCCOc1c2ccccc2ccc1,4.5
CCCOC(=O)CC1=CC2=C(C=C1)C=C(OC)C=C2,4.14
COC1=CC2=C(C=C1)C=C(CC(=O)OC(C)C)C=C2,4.0
CC(c1ccc(cc1)OC)c1ccc(cc1)OC,4.52
CCC(=O)OCOC(=O)C1=CN(CC)c2nc(C)ccc2C1=O,1.7
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C(O)=O,1.83
CC1(C)S[C@H]2[C@@H](NC(=O)CC3=CC=CC=C3)C(=O)N2[C@@H]1C(O)=O,1.83
CC(C1=CC=CC=C1)C1=C(C)C=CC(C)=C1,5.39
Cc1c(O)c(=O)ccn1CCCOC(=O)c2ccccc2O,1.4
Cc1c(O)c(=O)ccn1CCCOC(=O)c2ccc(O)cc2,0.8
CN(C)C(=O)c1ccccc1OS(=O)(=O)c2ccc(C)cc2,2.01
C1=CC=C(C=C1)COC(=O)[C@H](CC2=CC(=C(C=C2)O)O)N,1.5
COc1ccc(cc1)C(C[N+]([O-])=O)c1ccc(cc1)OC,3.57
CNC(=O)COC(=O)Cc1ccc2cc(OC)ccc2c1,2.19
Cc1c(O)c(=O)ccn1CCCOC(=O)c2ccccc2,1.25
COc1ccc2cc(ccc2c1)C(C)C(=O)OCC(=O)N,2.06
Oc1ccc2C[C@@H]3NCC[C@@]45[C@@H](Oc1c42)[C@@H](O)C=C[C@H]53,-0.17
O[C@H]1C=C[C@H]2[C@H]3CC4=C5C(O[C@@H]1[C@@]25CCN3)=C(O)C=C4,-0.17
O[C@@H]1C=C[C@H]2[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3)[C@H]1O5,-0.17
OC1C=CC2C3CC4=CC=C(O)C5=C4C2(CCN3)C1O5,-0.17
CN(C)C(=O)OCC1=CC=C(OC2=CC=CC=C2)C=C1,3.55
CN(C)C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1,3.55
c1cccc(C(C)C)c1OC(=O)c2ccc(N)cc2O,4.28
c1cc(C(C)C)ccc1OC(=O)c2ccc(N)cc2O,4.12
c1cc(C(C)C(=O)O)ccc1c2nc(CCC3)c(C3)s2,4.41
c1ccccc1Oc2cc(C(=O)N(C)CC)ccc2,2.98
c1ccccc1CC(=O)Nc2cc(OCC)ccc2,3.23
COC(=O)CN(C1=CC=CC=C1)S(=O)(=O)C1=CC=C(OC)C=C1,3.43
CC(C)CC1=CC=C(C=C1)C1=CC=CC=C1,5.51
CC1(C)SC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(O)=O,1.83
CCOC(=O)N1CCN(CC1)C(=O)\C=C\C1=CC=C(Cl)C(Cl)=C1,4.34
[Na+:24].[CH3:1][C:2]1([CH3:3])[S:4][CH:5]2[CH:6]([NH:7][C:8](=[O:9])[CH2:10][C:11]3=[CH:16][CH:15]=[CH:14][CH:13]=[CH:12]3)[C:17](=[O:18])[N:19]2[CH:20]1[C:21]([O-:22])=[O:23],1.76
CCN(CC)C(=O)c1cccc2C(=O)N(CC)C(=O)C(=O)c12,0.78
Cc1ccc(cn1)C(=O)OCCCn2ccc(=O)c(O)c2C,0.28
CON(C)C(=O)Nc1cc(ccc1)OCc1ccccc1,3.11
CN(OC)C(=O)Nc1ccc(OCc2ccccc2)cc1,3.11
COc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C,2.54
CC1([C@H]([C@@H](C2=C(O1)C=CC(=C2)C#N)N3CCCC3=O)O)C,2.1
c2ccccc2C(C)NNC(=O)COc1ccccc1,2.46
Cc1ccccc1OCCNc1ccccc1C(N)=O,2.94
CCNc1cc(ccc1)NC(=O)Cc1ccccc1,2.59
CN(C)C(=O)Nc1cc(Cc2ccccc2)ccc1,2.83
S1C=C(CCCC)N=C1c2ccc(C(C)C(=O)O)cc2F,5.24
CCN1C=C(C([O-])=O)C(=O)C2=C1C=C(N1CC[NH2+]CC1)C(F)=C2,-1.03
CC(C)COC1=CC=C(C=C1)C(=O)N1N=C(C[C@@]1(O)C(F)F)C(F)F,5.16
S1C=C(CCCC)N=C1c2ccc(C(C)C(=O)O)cc2Cl,5.36
COc1cc[s]c1CN(C(=O)CCl)c1c(C)cccc1C,3.53
CN(C)C(=O)COC(=O)c1cc(c(Cl)cc1NCc2ccco2)S(=O)(=O)N,1.18
C[C@H]1CCCN(C1)C(=O)COC(=O)COC1=CC(Cl)=C(Cl)C=C1Cl,4.97
CC1(CC(=NN1c1ccc(Cl)cc1Cl)C(=O)OCC)C(=O)OCC,3.83
C1=CN=CN1C(=O)OC(C(C)(C)C)COc2ccc(Cl)cc2,4.19
[Cl-].CCN1C=C[N+](CCN(CC2=CC=CC=C2)S(=O)(=O)C(F)(F)F)=C1\C=N\O,0.33
[Cl-].CN1C=C[N+](CCCN(CC2=CC=CC=C2)S(=O)(=O)C(F)(F)F)=C1\C=N\O,0.06
CCNC(=O)NCCCN1N=C(C=CC1=O)c1ccccc1,1.68
CNC(=O)NCCCCN1N=C(C=CC1=O)c1ccccc1,1.23
c1ccccc1c2nnc(NCCN3CCOCC3)cc2,1.85
CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O,2.65
COC(=O)C1=C(C=C(C)C=C1)C1=NC(C)(C(C)C)C(=O)N1,1.54
COC(=O)C1=CC(C)=CC=C1C1=NC(=O)C(C)(N1)C(C)C,1.68
C1=CN=CN1C(=O)OC(C(C)(C)C)COc2ccccc2,3.58
CCC1=CC=C(C=C1)N1[C@H]2CS(=O)(=O)C[C@@H]2N(CC=C)C1=S,2.86
CCN(CC)c1ccc(cc1)S(=O)(=O)c1ccc(N)cc1,3.0
C1=CN=CN1C(=S)OC(C(C)(C)C)COc2ccccc2,4.27
CC(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I,-2.27
CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCOCC1,0.9
[Cl-].CN(CC[N+]1=C(\C=N\OCC2=CC=CC=C2)N(C)C=C1)S(=O)(=O)C(F)(F)F,-1.0
CN(C1CCCCC1)C2=NC(=O)N(C2)c3ccc(Cl)cc3,2.7
c4ccccc4C13CC2CC(C3)CC(C2)C1,5.55
CC(=O)Oc1ccccc1C(=O)OCC(=O)N(C)CC(=O)OCC,1.67
CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CO1)C(=O)OC,3.67
c1cc(OC)ccc1CON2C(=O)C3(CCCC3)CC2=O,2.23
COC1=CC(=CC(OC)=C1OC)C(=O)\C=C\N1CC=CC1,1.77
C1C=CCN1C=CC(=O)c2cc(OC)c(OC)c(OC)c2,1.77
CN(C)C(=O)NCCCN1N=C(C=CC1=O)c1ccccc1,1.61
COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1\C=C\C,2.05
S1C=C(CCCC)N=C1c2ccc(C(C)C(=O)O)cc2,4.83
[CH3:17][CH2:16][CH2:15][C@H:14]1[C:12](=[O:13])[N:11]2[N:20]([C:18]1=[O:19])[C:21]1=[C:5]([CH:4]=[CH:3][C:2]([CH3:1])=[CH:22]1)[N:6]=[C:7]2[N:8]([CH3:9])[CH3:10],1.78
CCC1=CC(=C2C=C(C=CC(OC)=C12)C(C)C)S(=O)(=O)O[Na],-0.37
CCCCCC1=CC(=C2C=CC=CC(OC)=C12)S(=O)(=O)O[Na],-0.05
CCCOC1=CC=CC(\C=C(\C(C)=O)C(=O)OCC)=C1,3.34
CCCOC1=CC(\C=C(/C(C)=O)C(=O)OCC)=CC=C1,3.34
CC(=O)C(=Cc1cc(OCCC)ccc1)C(=O)OCC,3.34
CCCC1=CC(=C2C=C(C=CC=C12)C(C)C)S(=O)(=O)O[Na],-0.45
CCO[Si](OCC)(c1ccccc1)c1ccccc1,4.92
CN(C)C(=O)C1=CC=CC=C1NS(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC,2.02
[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N,1.808
CCOC(=O)NC1=C(C(=O)C(NC(=O)OCC)=C(C1=O)N1CC1)N1CC1,-0.02
n1c(N)nc(N)c(Cc2cc(OC)c(C(=O)CS(=O)(=O)C)c(OC)c2)c1,-0.31
c1nc(N)nc(N)c1Cc2cc(OC)c(OCC(=O)OC)c(OC)c2,0.55
CCOC(=O)c1c(cc(Cc2c[n]c(N)[n]c2N)cc1OC)OC,1.25
COC1=CC=C(C=C1)N1C(=O)NC(=NC1=O)N(CC(C)C)C(C)=O,1.16
CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2ccccc2C,3.91
CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1,3.356
[Cl-].CN1C=C[N+](CC2CCCN2S(=O)(=O)C2=CC=CC=C2)=C1\C=N\O,-1.49
CC(C)CN(C(C)=O)C1=NC(=O)N(C(=O)N1)C1=CC=C(C)C=C1,1.65
COC1=CC(CC2=C(N)N=C(N)N=C2)=CC(OC)=C1C(C)=C,2.05
CC1=CC=C(C=C1)S(=O)(=O)N(CCO)CC1=CC=CC=C1,3.69
CC(C)NC(O)\C=C\OC1=C2C=CC=CC2=CC=C1,3.48
C1=CN=CN1C(=S)OC(C(C)(C)C)COc2ccc(F)cc2,4.37
[Cl-].CN1C=C[N+](CCCCOC(=O)C2=CC=CC=C2O)=C1\C=N\O,-0.56
NC(CC1=CNC2=CC=CC=C12)C(=O)N1CCCC1C(O)=O,-0.98
CN1C(=O)N(c2ccccc2)C(=O)C(=C1C)N1CCOCC1,0.69
CN(C)C1C(=O)N(CC=C)C(=O)N(c2ccccc2)C=1C,1.98
CN(C)C1C(=O)N(c2ccccc2)C(=O)N(CC=C)C=1C,1.44
Cc2nc1ccccc1c(=O)n2CC(=O)N3CCCCC3,1.27
CN1C(=O)N(c2ccccc2)C(=O)C(=C1C)N1CCCC1,2.26
C1C2CC3CC1CC(C2)(C3)N1N=C2C=CC=CC2=N1,4.3
C1C2CC3CC1CC(C2)(C3)N1N=NC2=C1C=CC=C2,3.52
[CH3:13][CH2:12][CH2:11][CH2:10][C@@:7]([CH2:14][N:15]1[CH:19]=[CH:18][N:17]=[CH:16]1)([C:8]#[N:9])[C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]1,2.94
CCCCC(C[n]1c[n]cc1)(C#N)c1ccccc1,2.94
CNC(Cc1ccccc1)Cc1ccccc1,3.8
CN(C)CC(c1ccccc1)c2ccccc2,3.58
C1=CN=CN1C(=O)OC(C(C)(C)C)COc2ccc(I)cc2,4.3
CNN1C=C(C(O)=O)C(=O)C2=C1C=C(N1CCNCC1C)C(F)=C2,0.23
CNN1C=C(C(=O)O)C(=O)c2cc(F)c(cc12)N3CCN(C)CC3,0.23
CN(C)C1=CC=CC=C1SC1=C(N)C=C(CCF)C=C1,2.38
C1=CN=CN1C(=O)OC(C(C)(C)C)COc2ccc(F)cc2,3.68
CCCOC1=CC=C(C=C1)N1C(=O)C[C@H](N2CCNC2=S)C1=O,2.68
Cc1ccc2C(=O)C(C(=O)NCC(=O)OCC)=CN(CC)c2n1,2.07
CC(C)OC(=O)C1=CC=C2NC3=C(CCCC3)C2=C1,4.97
Cc1ccc2C(=O)C(C(=O)NC(C)C(=O)OC)=CN(CC)c2n1,2.47
CN(C)(=O)CC(c1ccccc1)c2ccccc2,1.01
CN(C)COC(C1=CC=CC=C1)C1=CC=CC=C1,3.27
CNC(=O)N1CCN(CC2=CC=NC(NC3=NC=C(S3)C#N)=C2)CC1,2.06
CON=C(C(=O)NC2C1SCC=C(C(C)OC(C)=O)N1C2=O)c3csc(N)n3,0.46
CO\N=C(\C(=O)NC1C2SCC=C(C(C)OC(C)=O)N2C1=O)C1=CSC(N)=N1,0.46
OCCSCC(O)Cn1cnc2C(=O)NC(Nc3ccccc3)=Nc12,0.83
CS(=O)(=O)C1CCN(CC2=CC=NC(NC3=NC=C(S3)C#N)=C2)CC1,2.06
COC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CCC=CC3)N)SC1)C(=O)O,-2.27
CC1(C)S[C@H]2[C@@H](NC(=O)[C@@H]([NH3+])C3=CC=C(O)C=C3)C(=O)N2[C@@H]1C([O-])=O,-1.71
[H:16][C@:15]([NH2:17])([C:13](=[O:14])[NH:12][C@:10]1([H:11])[C:25](=[O:26])[N:1]2[C@@:9]1([H:27])[S:8][C:7]([CH3:28])([CH3:29])[C@:2]2([H:3])[C:4]([OH:5])=[O:6])[C:18]1=[CH:19][CH:20]=[C:21]([OH:24])[CH:22]=[CH:23]1,0.87
[OH2:30].[OH2:31].[OH2:32].[H:16][C:15]([NH2:17])([C:13](=[O:14])[NH:12][C:10]1([H:11])[C:25](=[O:26])[N:1]2[C:9]1([H:27])[S:8][C:7]([CH3:28])([CH3:29])[C:2]2([H:3])[C:4]([OH:5])=[O:6])[C:18]1=[CH:19][CH:20]=[C:21]([OH:24])[CH:22]=[CH:23]1,0.87
CCOCCOC(=O)C(\C#N)=C(\CC)NC1=CC=C(C=C1)N(=O)=O,2.6
CCOCCOC(=O)C(\C#N)=C(/CC)NC1=CC=C(C=C1)[N+]([O-])=O,2.6
c1cc(N(=O)=O)ccc1NC(CC)=C(C#N)C(=O)OCCOCC,2.6
C1=CN=CN1C(=O)OC(C(C)(C)C)COc2ccc(N(=O)=O)cc2,3.35
[Cl-].COC1=CC=C(C(=O)OCCC[N+]2=C(\C=N\O)N(C)C=C2)C(O)=C1,-0.74
CC1(C)S[C@H]2[C@@H](NC(=O)[C@@H]([NH3+])C3=CC=CC=C3)C(=O)N2[C@@H]1C([O-])=O,-2.17
[H:16][C@:15]([NH2:17])([C:13](=[O:14])[NH:12][C@:10]1([H:11])[C:24](=[O:25])[N:1]2[C@@:9]1([H:26])[S:8][C:7]([CH3:27])([CH3:28])[C@:2]2([H:3])[C:4]([OH:5])=[O:6])[C:18]1=[CH:23][CH:22]=[CH:21][CH:20]=[CH:19]1,1.35
CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)N[C@@H](C)C(=O)OC,2.47
Cc1ccc(C)cc1Oc2cc(C(=O)NC)ccc2,3.76
c1c(CC)cccc1N(C(=O)C)c2ccccc2,3.47
CCc1cccc(NC(=O)Cc2ccccc2)c1,3.47
CNC(=O)C(=NOC)C1=CC=CC=C1OC1=CC=CC=C1,2.32
CNC(=O)C(=N/OC)\C1=CC=CC=C1OC1=CC=CC=C1,2.32
CO/N=C(/C(O)=NC)\c1ccccc1Oc1ccccc1,2.32
CNC(=O)/C(=N/OC)/C1=CC=CC=C1OC2=CC=CC=C2,2.32
Cc2ccc(CO)c(C=NNC(=O)c1ccccc1)c2O,3.01
CC1=CC=C(CO)C(\C=N\NC(=O)C2=CC=CC=C2)=C1O,3.01
NC3=NCC(COc1ccc(cc1)c2ccccc2)O3,2.8
COC1=CC=C(C=C1)C(=O)N(\N=C\C)C1=CC=CC=C1,3.18
c1cc(OC)ccc1C(=O)N(N=CC)c2ccccc2,3.18
CON(C)C(=O)NC1=CC=CC2=C1CC1=CC=CC=C21,3.67
CON(C)C(=O)Nc1ccc2c(Cc3ccccc32)c1,3.67
CN(C)C(=O)Nc1ccc(cc1)C(=O)c1ccccc1,2.59
c1ccccc1NC(=O)CN(C(=O)C)c2ccccc2,2.01
CC1CC(=O)N(CCOc2cc3ccccc3cc2)N=1,2.74
CC1=CC2=C(C=C1)N=C(N2)C3=C(C=C(C=C3)OC)OC,3.78
c1c(C)cc2N=C(c3c(OC)cc(OC)cc3)Nc2c1,3.78
C\C=N\N(C(=O)C1=CC=C(C)C=C1)C1=CC=CC=C1,3.6
c1cc(C)ccc1C(=O)N(N=CC)c2ccccc2,3.6
CN(C)C1=C(CO)C2=NC3=C(C=CC=C3)C=C2C=C1,2.2
Cc1c(O)c(=O)ccn1CCCOC(=O)c2ccc(F)cc2,1.47
CO\N=C(/C(/O)=N/C)\C1=C(OC2=CC=CC=C2)C=CC=C1,2.32
CN(OC)C(=O)Nc1ccc(cc1)C(=O)c1ccccc1,2.86
CN1C2=C(C=CC=C2)C(C)(C)C1=CC=CC(=O)C(F)(F)F,4.41
CC1=CC=C(CO)C(\C=N\NC(=O)C2=CC=C(O)C=C2)=C1O,2.56
CN1N=NN=C1SCC1=C(N2C(SC1)C(NC(=O)CC1=CC=CS1)C2=O)C(O)=O,0.0
CON=C(c1ccco1)C(=O)N[C@H]1[C@H]2SCC(COC(N)=O)=C(C(O)=O)N2C1=O,-0.16
CON=C(C(=O)NC1C2SCC(COC(N)=O)=C(N2C1=O)C(O)=O)C1=CC=CO1,-0.16
[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CC=CO1)C(O)=O,-0.16
CO\N=C(/C(=O)N[C@@H]1[C@@H]2SCC(COC(N)=O)=C(N2C1=O)C(O)=O)C1=CC=CO1,-0.16
CO\N=C(\C(=O)NC1C2SCC(COC(N)=O)=C(N2C1=O)C(O)=O)C1=CC=CO1,-0.16
[Cl-].CC1=CC=C(C=C1)C1=[N+](C)N=C(NC2=CC=CC=C2)S1,2.29
[Cl-].COC1=CC=C(C=C1)C1=[N+](C)N=C(NC2=CC=CC=C2)S1,2.02
CN(C)C1=CC=C(C=C1)C1=NC2=C(S1)C=C(C)C=C2,3.8
COC1=CC2=C(C=C1)N=C(S2)C1=CC=C(C=C1)N(C)C,3.3
C1C(OC(=O)C)C2=C(COC(=O)N)C=3C(=O)C(OC)=CC(=O)C3N2C1,0.72
CC(=O)OCC1=C(N2[C@@H](SC1)[C@@H](NC(=O)CC1=CC=CS1)C2=O)C(O)=O,-0.2
[Na+].CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CC1=CC=CS1)C2=O)C([O-])=O,-2.2
c1ccccc1C(O)C(=O)NC2C3SCC(C)=C(C(=O)O)N3C2=O,0.46
c1cc(N(=O)(=O))ccc1C(O)C(CO)NC(=O)c2ccccc2,1.63
CCCN1C(=O)CCC(N2C(=O)C3=C(C=CC=C3)C2=O)C1=O,2.11
CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1,3.39
Cc1cc(ccc1)NC(=O)Oc1cc(ccc1)NC(=O)OC,3.59
Cc2ccc(CO)c(C=NNC(=O)c1ccc(O)cc1)c2O,2.56
CNC(=O)N(C)C(=O)Nc1cc(c2ccccc2)ccc1F,3.78
[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl,2.5
CN1N=NC(SCC2=C(N3C(SC2)C(NC(=O)CC2=CC=CS2)C3=O)C(O)=O)=N1,0.0
CC(=O)Oc1cc(ccc1)NC(=O)Cc1ccccc1,2.37
OC(=O)C1C2=CC(C)=C(C(=O)c3ccccc3)N2CC1,2.85
C1C(C(=O)O)C2=CC=C(C(=O)c3c(C)cccc3)N2C1,2.9
C1C(C(=O)O)C2=CC=C(C(=O)c3cc(C)ccc3)N2C1,3.23
CC(=O)c1cc(ccc1)NC(=O)Cc1ccccc1,2.62
CC(=O)c1ccc(cc1)NC(=O)Cc1ccccc1,2.75
CC1=CC=C(C=C1)C(O)(CC#C)C1=NC=CC=C1,1.83
CC1=CC=C(C=C1)C(O)(CC#C)C1=CC=CN=C1,1.83
OC(CC#C)(CC1=CC=CC=C1)C1=NC=CC=C1,1.87
OC(CC#C)(CC1=CC=CC=C1)C1=CC=CN=C1,1.87
[CH3:18][C:16](=[O:17])[N:14]1[C:15]2=[CH:1][CH:2]=[CH:3][CH:4]=[C:5]2[CH2:6][CH2:7][C:8]2=[C:13]1[CH:12]=[CH:11][CH:10]=[CH:9]2,3.53
CC1=CC=NC2=C1N=C(CC1=NC3=C(N1)C=C(C=C3)C(\N)=N\O)N2,1.0
CC1=CC=NC2=C1NC(CC1=NC3=C(N1)C=C(C=C3)C(N)=N)=N2,1.2
NC1=NC(=CS1)C(=N\OCC(O)=O)\C(=O)N[C@@H]1[C@@H]2SCC(C=C)=C(N2C1=O)C(O)=O,0.11
CC1=NC2=C(C(=O)N1)C(SC1=CC=NC(C)=C1)=C(C)C=C2,2.45
Cc2ccc(CO)c(C=NNC(=O)c1ccc(cc1)N(=O)=O)c2O,3.03
CC1=CC=C(CO)C(\C=N\NC(=O)C2=CC=C(C=C2)N(=O)=O)=C1O,3.03
CS(=O)(=O)NC1=CC2=NC3=C(C=CC4=C3COCN4)C=C2C=C1,0.7
Cc2nc1ccccc1c(=O)n2CC(=O)NCc3ccco3,1.24
COC1=CC=CC=C1\C=N\N1C(C)=CC(C)=C(C#N)C1=O,3.08
COC(=O)C1=CC(NC(=O)C2=CC=C(C)C=C2)=CC=C1,3.72
c1ccccc1C(=O)NCC(=O)Oc2cc(C)ccc2,2.72
N[C@@H](C(=O)N[C@H]1[C@H]2CCC(Cl)=C(N2C1=O)C(O)=O)C1=CC=CC=C1,0.5
c1ccccc1C(=O)NCC(=O)Oc2ccc(C)cc2,2.83
C[C@@H]1NC2=C(C=C(C(Cl)=C2)S(N)(=O)=O)C(=O)N1C1=C(C)C=CC=C1,4.1
CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O,2.5
CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O,2.2
COc1cc(OCCCCl)c(cc1)-c1[nH]c2c[n]ccc2[n]1,3.53
COC1=CC=C(C2=NC3=CN=CC=C3N2)C(OCCCCl)=C1,3.53
COc1ccc(cc1)C(C(Cl)Cl)c1ccc(cc1)OC,4.47
O=C(NC(C(=O)N1C(C(=O)O)C(S2)(C)C)C12)Cc(c(Cl)cc(Cl)c3)c3,3.3
CN(C)C(=O)Nc1cc(ccc1)OCc1ccc(Cl)cc1Cl,4.1
CC1=C(C)C[C@H]2[C@H](C1)C(=O)N(C2=O)C1=CC=CC(Br)=C1,3.93
CC1=CC=CC(NC(=O)CC2=CC=C(Br)C=C2)=C1C,4.05
CNC(=O)OCC1=C2C(CCN2C2=C1C(=O)C(N)=C(Br)C2=O)OC(C)=O,1.15
FC(F)(F)[C@@H]1C[C@H](NC2=C(Br)C(=NN12)C(=O)N1CCCC1)C1=CC=CS1,4.47
C1Cc2ccc(CCc3ccc1cc3)cc2,4.33
O=P(O[C@H]1CS(=O)(=O)C=C1)(OC1=CC=CC=C1)OC1=CC=CC=C1,2.48
c1ccccc1C(=O)NCC(=O)Oc2ccc(OC)cc2,2.28
C1C(C(=O)O)C2=CC=C(C(=O)Cc3ccccc3)N2C1,2.52
c1ccccc1CNC(=O)C=Cc2cc(O)c(O)cc2,2.48
OC1=C(O)C=C(\C=C/C(=O)NCC2=CC=CC=C2)C=C1,2.48
OC1=CC=C(\C=C\C(=O)NCC2=CC=CC=C2)C=C1O,2.48
CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CC4=CC=CS4)SC2)C(=O)O,0.0
CC1=CN(C2CC(N=[N+]=[N-])C(COC(=O)C3=CC=NC=C3)O2)C(=O)NC1=O,0.83
CN(C)C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1,1.92
NC(=N)C1=CC(OCCCOC2=CC(=CC=C2)[N+]([O-])=O)=CC=C1,0.99
OCc1cnc(C)c(O)c1C=NNC(=O)c2ccc(OC)cc2,2.47
COC1=CC=C(C=C1)C(=O)N\N=C\C1=C(O)C(C)=NC=C1CO,2.47
O=C(N1CCN(CC1)S(=O)(=O)C1=CC=CC=C1)C1=CC=CN=C1,2.3
CNC1=C(CO)C2=NC3=C(C=CC(NS(C)(=O)=O)=C3)C=C2C=C1,0.55
OC(=O)CCCCON=C(c1ccccc1)c2cncnc2,2.65
OC(=O)CCCCO\N=C(\C1=CC=CC=C1)C1=CN=CN=C1,2.65
OC(=O)CCCCON=C(c1ccccc1)c2ccncn2,2.27
OC(=O)CCCCO\N=C(\C1=CC=CC=C1)C1=CC=NC=N1,2.27
OC(=O)CCCCON=C(c1ccccc1)c2ncccn2,1.94
OC(=O)CCCCO\N=C(\C1=CC=CC=C1)C1=NC=CC=N1,1.94
OC(=O)c1ccc(N=NN(C)Cc2ccc(OC)cc2)cc1,4.43
COC1=CC=C(CN(C)\N=N\C2=CC=C(C=C2)C(O)=O)C=C1,4.43
CON(CC1=CC=C(C)C=C1)N=NC1=CC=C(C=C1)C(O)=O,4.43
OCc1cnc(C)c(O)c1C=NNC(=O)c2ccc(C)cc2,2.54
CC1=CC=C(C=C1)C(=O)N\N=C\C1=C(O)C(C)=NC=C1CO,2.54
Cc2ccc(CO)c(C=NNC(=O)c1ccc(N)cc1)c2O,2.16
CC1=CC=C(CO)C(\C=N\NC(=O)C2=CC=C(N)C=C2)=C1O,2.16
c1cc(OC)ccc1C(=O)N(C)NC(=S)Nc2ccccc2,2.56
OC(=O)c1ccc(N=NN(C)Cc2ccc(C)cc2)cc1,4.75
NC(=N)C1=CC(OCCCOC2=CC=C(C=C2)[N+]([O-])=O)=CC=C1,0.82
NC(=N)C1=CC=C(OCCCOC2=CC(=CC=C2)N(=O)=O)C=C1,0.99
c1ccccc1c2c(C)nc(NCCCO)c(C#N)c2,2.72
CC1=C(N2[C@@H](SC1)[C@@H](NC(=O)[C@@H]([NH3+])C1=CC=CC=C1)C2=O)C([O-])=O,0.65
c1ccccc1N(=O)=Cc2ccc(C(C)C)cc2,3.37
[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O,-1.3
[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O,-0.5
CO\N=C(\C(=O)N[C@@H]1[C@@H]2SCC(COC(C)=O)=C(N2C1=O)C(O)=O)C1=CSC(N)=N1,-1.36
OCC1OC(CC1O)n2cnc3C(=O)NC(Nc4ccccc4)=Nc23,0.4
OCC1OC(C(O)C1O)n3cnc4c(Nc2ccccc2)ncnc34,1.28
CN(C)CC1=CC=C(C=C1)C(=O)OCN1N=CC2=C1N=CNC2=O,1.05
CN(C)CC1=CC=C(C=C1)C(=O)OCN1NC=C2C1=NC=NC2=O,1.05
CSC1=CN2C=C(N=C2C=C1)C1=CC=C(C=C1)N(C)[11CH3],4.4
CSc2ccc4nc(cn4c2)c3ccc(cc3)N(C)C,4.4
c1cc(C)ccc1C(=O)N(C)NC(=S)Nc2ccccc2,3.01
CO[C@@]1(NC(=O)CC2=CC=CS2)[C@@H]2SCC(COC(N)=O)=C(N2C1=O)C(O)=O,-0.02
COC1(NC(=O)CC2=CC=CS2)C2SCC(COC(N)=O)=C(N2C1=O)C(O)=O,-0.02
O1C(CO)C(O)C(O)C1N2C(=O)N=C(NC(=O)c3ccccc3)C=C2,0.3
CC1=C(N2[C@@H](SC1)[C@@H](NC(=O)[C@@H]([NH3+])C1=CC=C(O)C=C1)C2=O)C([O-])=O,-0.4
CC1=C(N2C(SC1)C(NC(=O)C(N)C1=CC=C(O)C=C1)C2=O)C(O)=O,-2.06
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)CO)O,0.67
O1C(CO)C(O)CC1N2C(=O)N=C(NC(=O)c3ccccc3)C=C2,0.67
CN(CC1=CC=C(C)C=C1)\N=N\C1=CC=C(C=C1)C(O)=O,4.75
c1ccccc1c2c(C)nc(NCC(O)C)c(C#N)c2,2.72
CC(O)C(C(O)=O)C1=CC=CC=C1C1=CC=CC=C1,2.78
[OH:16]\[N:15]=[C:7](/[NH:8][CH:9]1[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]1)[C:6]1=[C:17]([Cl:18])[C:19](=[O:20])[O:21][C:22]2=[CH:1][CH:2]=[CH:3][CH:4]=[C:5]12,2.78
OCC3OC(Oc2ccc1cc(Br)ccc1c2)C(O)C(O)C3O,1.97
CC(C)N\C(NS(=O)(=O)C1=CN=CC=C1NC1=CC=CC(Br)=C1)=N/C#N,2.27
CC(C)NC(NS(=O)(=O)c1cnccc1Nc2cccc(Br)c2)=NC#N,2.27
COC(=O)C1=C(N2CCOCC2)C(=CN1)C1=CC=C(Br)C=C1,3.8
CC1=CC(=O)OC2=CC(O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@H]3O)C(O)=O)=CC=C12,-0.39
O1C(C(=O)O)C(O)C(O)C(O)C1c2ccc3C(C)=CC(=O)Oc3c2,-0.39
c1cc2c(OC(=O)C)c(OC)c(OC)c(OC(=O)C)c2cc1,2.39
CO[C@H]1CC2=C(C=C(C=C2O[C@@H]1C3=CC(=C(C=C3)O)O)O)O,1.0
COC2Cc1c(O)cc(O)cc1OC2c3ccc(O)c(O)c3,1.0
C[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O)C(O)=C1,0.53
CCOC(=O)C1=C(C)O\C(=C/C2=CC=C(OC)C=C2)C1=O,2.96
CC1OC(=Cc2ccc(cc2)OC)C(=O)C=1C(=O)OCC,2.96
Cc1ccc(cc1)S(=O)(=O)CC(=O)c1ccc(cc1)OC,2.47
OC(=O)CCC1=CC(=O)c2cc3CCCCc3cc2O1,2.85
COc1cc(CC(O)=O)ccc1OCc1ccccc1,2.59
Cc1ccc(cc1)C(=O)CS(=O)(=O)c1ccc(C)cc1,3.3
OC(=O)CCc1ccc(cc1)OCc1ccccc1,3.31
OC(=O)Cc1cc(C)c(OCc2ccccc2)cc1,3.37
CC(O)C(C(O)=O)C1=CC=C(C=C1)C1=CC=CC=C1,2.78
COC(=O)c1[nH]cc(-c2ccc(Cl)cc2)c1N1CCOCC1,3.5
O=C(NC(C(=O)N1C(C(=O)O)C(S2)(C)C)C12)C(Cl)c(cccc3)c3,2.3
CC(C)(C)C1=CC=C(C=C1)C1=NC2=CC=CN=C2N1,4.82
CCC(=O)OCOC(=O)c1c(NCC2=CC=CO2)cc(Cl)c(S(=O)(=O)N)c1,2.9
CC(C)(C)c1ccc(cc1)-c1[nH]c2ccc[n]c2[n]1,4.82
CC(C)N\C(NS(=O)(=O)C1=CN=CC=C1NC1=CC=CC(I)=C1)=N/C#N,2.51
CC(C)NC(NS(=O)(=O)c1cnccc1Nc2cccc(I)c2)=NC#N,2.51
CC(C)N\C(NS(=O)(=O)C1=CN=CC=C1NC1=CC=CC(F)=C1)=N/C#N,1.59
CC(C)NC(NS(=O)(=O)c1cnccc1Nc2cccc(F)c2)=NC#N,1.59
CN1C=C(C(=O)NC(CO)CO)C(NC2=CC=C(I)C=C2F)=CC1=O,1.28
CN1C=C(C(=O)NCCCO)C(NC2=CC=C(I)C=C2F)=CC1=O,1.91
CC(C)Cc1c(C2=NCCS2)c([n]c(C(F)F)c1C(=O)OC)C(F)(F)F,3.89
CCC1COC(Cn2cncn2)(O1)c3ccc(NC(=O)C(F)(F)F)cc3,1.08
FC(F)(F)C1=CC(=NC2=CC(=NN12)C(=O)NC[C@H]1CCCO1)C1CC1,3.33
C1CNCCN1c2c(F)c3N(CC)C=C(C(=O)O)C(=O)c3cc2F,-0.57
CC(C)N\C(NS(=O)(=O)C1=CN=CC=C1NC1=CC=C(Cl)C=C1)=N/C#N,2.37
CC(C)NC(NS(=O)(=O)c1cnccc1Nc2ccc(Cl)cc2)=NC#N,2.37
CC(C)N\C(NS(=O)(=O)C1=CN=CC=C1NC1=CC=CC(Cl)=C1)=N/C#N,2.14
CC(C)NC(NS(=O)(=O)c1cnccc1Nc2cccc(Cl)c2)=NC#N,2.14
CCC1COC(Cn2cncn2)(O1)c3ccc(cc3Cl)n4cncn4,1.28
CNCCCN1c2cc(Cl)ccc2Sc2ccccc12,4.94
c12ncnc(N)c1ncn2C3OC4COP(=O)(OCc5ccccc5)OC4C3O,1.15
Nc1[n]c[n]c2c1[n]c(SCc1ccccc1)[n]2[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O,-1.15
COC(=O)C1(CCCC1)S(=O)(=O)c1ccc(Br)cc1,2.73
COc1ccccc1N2CCN(CCNC(=O)C3=CC=CS3)CC2,2.0
CC(=O)NC(CCCNC(=O)N(CC#C)N=O)C(=O)NCc1ccccc1,1.12
CCCc1nc(nc(n1)N(C)C(=O)c2ccccc2)N3CCOCC3,2.01
COc1ccccc1N2CCN(CCNC(=O)c3ncncc3)CC2,1.5
OCC(=O)C1CCCN1C(=O)C1CCCN1C(=O)NC1=CC=CC=C1,0.2
CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)N[C@@H](C(C)C)C(=O)OC,3.61
Cc1ccc2C(=O)C(C(=O)NC(C(C)C)C(=O)OC)=CN(CC)c2n1,3.61
CCN(CC)C(=O)COC(=O)C1=CN(CC)C2=C(C=CC(C)=N2)C1=O,1.43
CCC(C(=O)OCCCC=C)N(Cc1ccco1)C(=O)[n]1c[n]cc1,3.0
COc1ccccc1N2CCN(CCNC(=O)C3=CC=CO3)CC2,1.6
[Cl-].CN1C=C[N+](COC(C2CCCC2)C2=CC=CC=C2)=C1\C=N\O,0.38
NCCCOC2Cc1c(O)cc(O)cc1OC2c3ccc(O)c(O)c3,0.52
CN(C)CCCC(c1ccccc1)c2ccccc2,4.91
[Cl-].CCCN1C=C[N+](CCCN(CC2=CC=CC=C2)S(=O)(=O)C(F)(F)F)=C1\C=N\O,0.78
CN1C(SCC(=O)NC2CCCCCC2)=NN=C1C1=CC=C(Cl)C=C1,4.21
CCOCCOC(=O)C(\C#N)=C(/NCC1=CC=C(Cl)C=C1)C(C)C,4.05
CCOCCOC(=O)C(\C#N)=C(\NCC1=CC=C(Cl)C=C1)C(C)C,4.05
CCOCCOC(=O)C(=C(NCc1ccc(Cl)cc1)C(C)C)C#N,4.05
CC[C@@H]([C@@H](CC1=CN=CN1C)CO)C(=O)OCC2=CC=C(C=C2)Cl,2.69
c1cc(Cl)ccc1COC(=O)C(CC)C(CO)CC2=CN=CN2C,2.69
[CH3:17][CH2:16][O:15][C:13](=[O:14])[C@@H:12]1[C@@H:2]([CH3:1])[NH:3][C@@H:4]([CH3:5])[C@H:6]([C@@H:11]1[C:18]1=[CH:25][CH:24]=[CH:23][C:21]([Cl:22])=[C:19]1[Cl:20])[C:7](=[O:8])[O:9][CH3:10],3.22
CO\N=C(\C(=O)NC1C2SCC=C(C(C)OC(=O)OC(C)C)N2C1=O)C1=CSC(N)=N1,1.37
CON=C(C(=O)NC2C1SCC=C(C(C)OC(=O)OC(C)C)N1C2=O)c3csc(N)n3,1.37
[H][C@]12SCC(CSC3=NN=NN3CCN(C)C)=C(N1C(=O)[C@H]2NC(=O)CC1=CSC(N)=N1)C(O)=O,-2.1
[ClH:21].[CH3:19][N:18]([CH3:20])[CH2:17][CH2:16][O:1][CH:2]([C:3]1=[CH:8][CH:7]=[CH:6][CH:5]=[CH:4]1)[C:9]1=[CH:15][CH:13]=[CH:12][CH:11]=[C:10]1[CH3:14],3.77
OCC(O)CN(C)C(=O)c1c(I)c(C(=O)N(C)CC(O)CO)c(I)c(NC(=O)C)c1I,-2.71
C1=C(C(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)I)I)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,-0.25
O2C(CO)C(O)C(O)C(O)C2Oc1cc(OC3OC(CO)C(O)C(O)C3O)c(I)cc1I,-0.25
O2C(CO)C(O)C(O)C(O)C2Oc1c(I)c(OC3OC(CO)C(O)C(O)C3O)c(I)cc1,-1.31
CCCCC(=O)C(CCCCOc1cccc(F)c1)n2cncn2,3.42
[CH3:14][CH:13]([CH3:15])[C@H:12]1[CH2:11][CH2:10][C@@H:9]([CH2:8][C:7]2=[CH:1][CH:2]=[C:3]([Cl:4])[CH:5]=[CH:6]2)[C@@:16]1([OH:17])[CH2:18][N:19]1[CH:23]=[N:22][CH:21]=[N:20]1,4.21
CC(C)C1CCC(Cc2ccc(Cl)cc2)C1(O)C[n]1c[n]c[n]1,4.21
O[C@@H](CNCCCCC1=CC=C(O)C=C1)C1=CC(O)=C(O)C=C1,2.9
c1ccccc1OCC(O)CNCC(O)COc2ccccc2,2.52
CC1(COC2=CC=C(CC3SC(=O)NC3=O)C=C2)CCCCC1,4.0
c1ccccc1OCc2cc(CN(CCO)CCO)ccc2,2.33
CCC1=CC=CC=C1NC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C,3.31
CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1,3.6
c1ccc2ccccc2c1OCC(CNC(C)C)OC(=O)C,4.34
c1ccccc1C(O)C(=O)NC2(C4)CC(C3)CC(CC34)C2,3.09
c1ccccc1OCc2cc(CN(CC)CCO)ccc2,3.04
CN(C)(=O)CCCC(c1ccccc1)c2ccccc2,1.45
CN(C)CCO[C@@H](C1=CC=CC=C1)C1=C(C)C=CC=C1,3.77
CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C,3.77
CCC1=CC(=O)OC2=C(C)C(OCC(=O)OC(C)(C)C)=CC=C12,4.52
COC(=O)C(\C)=C/C1C(C(=O)OCC2=CC=CC=C2)C1(C)C,4.4
COC(=O)C(\C)=C\C1C(C(=O)OCC2=CC=CC=C2)C1(C)C,4.4
CC(C)(OC1=CC=CC=C1)C(=O)NC1C2SC(C)(C)C(N2C1=O)C(O)=O,2.76
CC1=CC=C(OCCC(=O)N2CCN(CC2)S(=O)(=O)C2=CC=CS2)C=C1,2.98
CN(C)c1ccc(cc1)C(=O)OCCCn2ccc(=O)c(O)c2C,1.66
O=C(CCCCCN1C(=S)S\C(=C\C2=CC=CS2)C1=O)N1CCOCC1,4.92
Cc1ccc(CCOc2ccc(cc2)NC(=O)N(C)OC)cc1,3.81
COc1cccc([n]1)N(C)C(=S)Oc1cc(ccc1)C(C)(C)C,5.18
CN(C)CC(C)CN1c2ccccc2S(=O)(=O)c2ccccc12,2.51
CC[N+](C)(C)[N-]C(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1,0.87
CC(C)NC[C@@H](O)COC1=CC=CC2=C1C1=C(N2)C=CC=C1,3.73
CC(C)NC[C@H](O)COC1=CC=CC2=C1C1=C(N2)C=CC=C1,3.73
CC(C)NCC(O)COC1=C2C(NC3=CC=CC=C23)=CC=C1,3.59
c1cc(CN(CC)CC)ccc1C(=O)Nc2ccccc2,3.49
CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1,3.0
CN(C)C1=CC=C(C=C1)C(=C)C1=CC=C(C=C1)N(C)C,5.3
CN(C(C)=O)C1=C(I)C(C(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)=C(I)C(NC(C)=O)=C1I,-1.89
CN(C(C)=O)C1=C(I)C(C(=O)N[C@@H]2C(O)OC(CO)[C@@H](O)C2O)=C(I)C(NC(C)=O)=C1I,-1.89
CC(=O)N(C)c1c(I)c(c(I)c(NC(C)=O)c1I)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1O,-1.89
CCCCCC(C)OC(=O)COc1ccc(Cl)c2ccc[n]c12,5.03
CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1,4.7
CCN(CC)C(=O)COC(=O)c1cc(c(Cl)cc1NCc2ccco2)S(N)(=O)=O,2.45
COC(=O)c1ccc(OCC(OC(=O)n2ccnc2)C(C)(C)C)cc1,3.59
CC1(C)S[C@@H]2[C@H](NC(=O)C(C)(C)Oc3ccccc3)C(=O)N2[C@H]1C(O)=O,2.76
COC(=O)C(C)=CC2C(C(=O)OCc1ccccc1)C2(C)C,4.4
CCC(OC1=CC=CC=C1)C(=O)NC1C2SC(C)(C)C(N2C1=O)C(O)=O,2.65
C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1,5.8
CC12CC[C@H]3C(CCC4=C3C=CC(O)=C4)[C@@H]1CCC2=O,3.13
C[C@@]12CC[C@@H]3[C@H](CCC4=CC(O)=CC=C34)[C@H]1CCC2=O,3.13
CC12CCC3C(CCC4=C3C=CC(O)=C4)C1CCC2=O,3.13
CC(C)(OOC(C)(C)c1ccccc1)c1ccccc1,5.5
CC1=CC=C(\C=C2/C3CCC(C)(C2=O)C3(C)C)C=C1,5.14
c1ccc2n(CCCN4CCOCC4)c(c3n(C)c(N(=O)=O)cn3)nc2c1,1.8
CCC1=CC=CC(NC2=CC=NC=C2S(=O)(=O)N\C(NC(C)C)=N\C#N)=C1,2.4
CCc2cccc(Nc1ccncc1S(=O)(=O)NC(NC(C)C)=NC#N)c2,2.4
N1=CNC=C1CCSC2=NC=C(c3ccc(OCCCC)cc3)N2,4.11
COC(=O)C1=C(NC(=O)COC2=NON=C2N2CCOCC2)C=C(OC)C(OC)=C1,4.49
CCN(CC)CCN1C2=C(SC3=C1C=CC=C3)C=CC=C2,5.94
C[C@H](CN(C)C)CN1C2=C(SC3=C1C=CC=C3)C=CC=C2,4.71
[CH3:1][C@@H:2]([CH2:3][N:4]([CH3:5])[CH3:6])[CH2:7][N:8]1[C:9]2=[C:14]([S:15][C:16]3=[C:21]1[CH:20]=[CH:19][CH:18]=[CH:17]3)[CH:13]=[CH:12][CH:11]=[CH:10]2,4.71
CC(CN(C)C)CN1C2=CC=CC=C2SC2=CC=CC=C12,4.71
CN(C)CCCN1c2cc(ccc2Sc2ccccc12)OC,4.9
c1ccccc1OCC(O)CNCC(O)COc2ccc(N(=O)=O)cc2,2.62
CCC(Oc1ccccc1)C(=O)N[C@H]1[C@H]2SC(C)(C)[C@H](C(O)=O)N2C1=O,2.65
CC[C@H](OC1=CC=CC=C1)C(=O)N[C@@H]1[C@@H]2SC(C)(C)[C@H](N2C1=O)C(O)=O,2.65
COCC(=O)Nc1c(I)c(c(I)c(c1I)C(=O)N(C)CC(O)CO)C(=O)NCC(O)CO,-2.05
COCC(=O)NC1=C(I)C(C(=O)N(C)C[C@H](O)CO)=C(I)C(C(=O)NC[C@@H](O)CO)=C1I,-2.05
Ic1c(N(C(=O)C)CCO)c(I)c(C(=O)NCC(O)CO)c(I)c1C(=O)NCC(O)CO,-2.47
CCN(CC)CCC[C@@H](C)NC1=CC=NC2=CC(Cl)=CC=C12,4.69
[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH2:7][CH2:8][C@H:9]([CH3:10])[NH:11][C:12]1=[CH:13][CH:14]=[N:15][C:16]2=[C:22]1[CH:21]=[CH:20][C:18]([Cl:19])=[CH:17]2,4.63
COCCOCCOCCOc2ccc(C1=NC(C)(CS1)C(O)=O)c(O)c2,1.3
CCOC(=O)Oc1cccc(c1)C2(CCN(C)CC2)C(=O)CC,1.29
CC(C)CN(CC(C)C)C(=O)\C=C\C1=CC2=C(OCO2)C=C1,4.37
CC(C)CN(CC(C)C)C(=O)C=Cc1cc2OCOc2cc1,4.37
CCC(=O)OC1(CCN(C)CC1CC=C)C1=CC=CC=C1,2.97
C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O,-1.39
O1C(CO)C(O)C(O)C(O)C1OC2C(O)C(O)C(Oc3ccc(N(=O)=O)cc3)OC2CO,-1.39
[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C,3.6
COC1=CC2=C(CC3C4CCCCC24CCN3C)C=C1,3.6
CCOC(=O)CNC(=O)CNC(=O)CNC(=O)CCCCSc1[n]c[n]c2[n]c[nH]c12,0.21
CCOC(=O)CNC(=O)CNC(=O)CNC(=O)CCCCSC1=NC=NC2=C1N=CN2,0.21
CCOC(=O)CC(NC(=O)CCCCSC1=C2N=CNC2=NC=N1)C(=O)OCC,1.33
CCOC(=O)CC(C(=O)OCC)NC(=O)CCCCSc1c2NC=Nc2ncn1,1.33
CC(=O)NC(CCCNC(=O)N(CC=C)N=O)C(=O)NCc1ccccc1,1.3
COC(C)C(=O)N(C1)CCN(C1)c2nc3cc(OC)c(OC)cc3c(N)n2,1.14
CCN(CC)S(=O)(=O)C1=CC=C(C=C1)C(=O)N1CCNC(=O)[C@H]1CC(=O)OC,1.14
CNC(=O)Nc1c(OCCN2CCCC2)c(OC)c2occc2c1OC,1.38
COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1,2.56
C[C@@H]1CCC[C@@H](NC(=O)CN2C=NC3=C(C(C)=C(C)S3)C2=O)[C@@H]1C,4.34
CC(=O)NC(CCCCNC(=O)N(CCCl)N=O)C(=O)NCc1ccccc1,1.54
CC1=CC=CC=C1CO[C@@H]2C[C@]3(CC[C@@]2(O3)C)C(C)C,4.62
"C[C@@]12CC[C@@](C[C@@H]1OCc1ccccc1C)(O2)C(C)C |o1:1,4,6|",4.62
CCC1=CC2=C(C=C1C(=O)C)C(CCC2(C)C)(C)C,5.7
CC(C)C1C(C)C(C)(C)C2=CC(C)=C(C=C12)C(C)=O,6.3
C[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.[N+](=O)([O-])[O-],-2.22
CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(C)=O)C(=O)NCC(N)=O,-2.47
n1c(N)nc(N)c(Cc2cc(OCC)c(C(C)(C)O)c(OCC)c2)c1,2.46
CC(=O)NC(CCCNC(=O)NCC=C)C(=O)NCc1ccccc1,0.68
c1ccc2CC(C)(C)Oc2c1OC(=O)N(C)SN(CCCC)C(=O)OC,4.6
c1ccc2CC(C)(C)Oc2c1OC(=O)N(C)SN(C)C(=O)OC(C)(C)C,4.3
CC(C)NC(=O)COC(=O)C1=CC=C(C=C1)S(=O)(=O)N1CCCCCC1,3.78
c1cc(C)ccc1S(=O)(=O)NC(C(=O)O)CCC(=O)NC2CCCCC2,0.1
CC(C)(C)C(=O)OCOc1ccccc1C(=O)NCN2CCOCC2,1.81
CC1=CC=C(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)C=C1C,3.9
OC(CNCCc1ccccc1)CON=C(C2CC2)C3CC3,2.44
N1C(=O)C(CCCCCCCC)(c2ccncc2)CCC1=O,4.04
CC(NCC(O)CON=C(C1CC1)C2CC2)c3ccccc3,2.32
CCCCC(O)C(CCCCOc1ccc(F)cc1)n2cncn2,3.38
CC(C)(C)C1=CC(=NC(SCCNC(=O)C2CCCCC2)=N1)C(F)(F)F,5.77
CCC[C@@H](C)NC(=O)COC1=C2C(SC3=C2CC[C@@H](C)C3)=NC=N1,4.55
CC(=O)N(CCO)c1c(I)c(c(I)c(c1I)C(=O)NC(CO)CO)C(=O)NC(CO)CO,-2.33
CC(=O)NC(CC1=CNc2ccccc12)C(=O)NC(C(C)C)C(=O)N,0.73
COc1ccccc1N2CCN(CCNC(=O)C3=CC=CN3)CC2,1.6
CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=C1C=CC=C2,2.6
c1ccccc1c2nnc(NCCN3CCOCC3)c(CC)c2,2.53
COC1=C(C=C(C=C1)C(=O)OCC(=O)NC1CCCCCCC1)[N+]([O-])=O,4.28
C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O,-0.74
C[C@H](N[C@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O,-0.74
C[C@H](N[C@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@H]1C(O)=O,-0.13
CCOCCOC(=O)[C@H](C)N1C=NC2=C(C3=C(C[C@@H](C)CC3)S2)C1=O,4.25
CC(CC)(CC)c1cc(NC(=O)c2c(cccc2OC)OC)o[n]1,3.94
C1=CN=CN1C(=O)OC(C(C)(C)C)COc2ccc(OCC)cc2,3.86
C1=CN=CN1C(=S)OC(C(C)(C)C)COc2ccc(OCC)cc2,4.58
C1=CN=CN1C(=O)OC(C(C)(C)C)COc2ccc(CC)cc2,4.1
CC[C@@H]([C@@H](CC1=CN=CN1C)CO)C(=O)OCC2=CC=CC=C2,1.97
CN1C=NC=C1CC(CO)C(CC)C(=O)OCc2ccccc2,1.97
C1=CN=CN1C(=S)OC(C(C)(C)C)COc2ccc(CC)cc2,5.09
CC(C)CC(C)NC1=CC=C(NC2=CC=CC=C2)C=C1,4.47
Ic1c(N(CCO)C(=O)CO)c(I)c(N(CCO)C(=O)CO)c(I)c1C(=O)NCC(O)CO,-2.55
OCCN(C(=O)CO)C1=C(I)C(C(=O)NC[C@@H](O)CO)=C(I)C(C(=O)NC[C@@H](O)CO)=C1I,-2.98
OCCN(c1c(I)c(c(I)c(c1I)C(=O)NCC(O)CO)C(=O)NCC(O)CO)C(=O)CO,-2.98
n1c(N)nc(N)c(Cc2cc(OCC)c(CC=C)c(OCC)c2)c1,3.08
CC(C)[C@@H](C(=O)N)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)C,0.73
CC(=O)NC(CCCNC(=O)NCC#C)C(=O)NCc1ccccc1,-0.31
[CH3:11][CH2:10][CH2:9][CH2:8][O:7][C:5](=[O:6])[CH2:4][O:3][C:2](=[O:1])[C:12]1=[CH:24][CH:16]=[CH:15][CH:14]=[C:13]1[C:17](=[O:18])[O:19][CH2:20][CH2:21][CH2:22][CH3:23],6.82
c1ccc(OCCCC)cc1C=C(C(=O)OCC)C(=O)OCC,4.03
CC(C)=CC2C(C(=O)OCc1cccc(c1)S(C)(=O)=O)C2(C)C,3.83
CCCCCC1=CC(=C2C=C(C=CC=C12)C(C)C)S(=O)(=O)O[Na],0.75
[H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3,2.45
C[C@@]12CC[C@@H]3[C@H](CCC4=CC(O)=CC=C34)[C@H]1C[C@H](O)[C@H]2O,2.45
CC12CCC3C(CCC4=CC(O)=CC=C34)C1CC(O)C2O,2.45
C[C@@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@H]1CC[C@H]2O,4.01
C[C@@]12CC[C@@H]3[C@H](CCC4=CC(O)=CC=C34)[C@H]1CC[C@@H]2O,4.01
CC12CCC3C(CCC4=CC(O)=CC=C34)C1CCC2O,4.01
[Br-].[H][C@]12C[C@@H](C[C@@]([H])(C3OC13)[N+]2(C)C)OC(=O)[C@H](CO)C1=CC=CC=C1,-2.58
N1C(=O)CCC1C(=O)NC(CC2=CN(C(=O)OC)C=N2)C(=O)N3CCCC3C(=O)N,-1.88
C[C@H]1C[C@H](C)CN(C1)C(=O)CSC1=NN=C(N1C)C1=CC=CC=C1,3.68
n1c(N)nc(N)c(Cc2cc(OCC)c(C(=O)CS(=O)(=O)C)c(OCC)c2)c1,0.79
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[Cl-].CN1C=C[N+](CCC2CCCCN2S(=O)(=O)C2=CC=CC=C2)=C1\C=N\O,-0.83
CCCNC(=O)C1=C(N2CCOCC2)C(=CN1)C1=CC=C(Cl)C=C1,4.2
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COC1=CC(CN=O)=CC=C1OCCOC(=O)C1=C(OC)C=CC=C1,2.84
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CC1=CC=C(CN2C(=S)S\C(=C/[C@H]3CCC=CC3)C2=O)C=C1,6.26
CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1,4.0
c1cc2c(OC(=O)C)c(OC)c(OC)c(OC(=O)C)c2cc1NC(=O)C,2.0
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COC1=CC(CN=O)=CC=C1OCCOC(=O)COC1=CC=CC=C1,2.1
COC1=CC(\C=N\O)=CC=C1OCCOC(=O)COC1=CC=CC=C1,2.1
COc1cc(C=NO)ccc1OCCOC(=O)COc2ccccc2,2.1
COC1=CC(\C=N\O)=CC=C1OCCOC(=O)C1=CC=CC=C1OC,2.84
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COc1cc(C=NO)ccc1OCCOC(=O)c2ccccc2OC,2.84
c1cc(OC)c(OC)cc1CNC(=O)C=Cc2cc(O)c(O)cc2,1.99
COC1=C(OC)C=C(CNC(=O)\C=C/C2=CC(O)=C(O)C=C2)C=C1,1.99
COC1=CC=C(CNC(=O)\C=C\C2=CC=C(O)C(O)=C2)C=C1OC,1.99
CO\N=C(/C(=O)OC)C1=CC=CC=C1COC1=CC=CC=C1C,3.4
Cc1ccccc1OCc1ccccc1/C(=N\OC)/C(=O)OC,3.4
CON=C(C(=O)OC)C1=C(COC2=CC=CC=C2C)C=CC=C1,3.4
C1C(C(=O)O)C2=CC=C(C(=O)c3ccc(OC(C)C)cc3)N2C1,3.38
COC1=CC=CC=C1[C@@H]1CC(=O)NC2=C1C=C(C)C(C)=C2,4.17
COC(=O)c2c(Oc1nc(OC)cc(OC)n1)cccc2C(C)=NOCCCl,3.23
COC(=O)C1=C(OC2=NC(OC)=CC(OC)=N2)C=CC=C1\C(C)=N\OCCCl,3.23
Clc1cccc(c1)N2CCN(CC2)CCn3nnc4ccccc34,3.45
Clc1cccc(c1)N2CCN(CC2)CCn4nc3ccccc3n4,4.1
NC(Cc1ccccc1)C(=O)NC(Cc2ccc(O)cc2)C(O)=O,-1.68
CCCCCN1C(=O)CCC(N2C(=O)C3=C(C=CC=C3)C2=O)C1=O,3.01
CC1=CC=C(O1)\C=C\C(=O)NCCNC(=O)\C=C\C1=CC=C(C)O1,3.97
N[C@H](CC1=CC=CC=C1)C(=O)N[C@H](CC1=CC=CC=C1)C(O)=O,-0.63
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)N,-0.85
CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1,2.45
c1cccc(O)c1C=NNC(=O)c2ccc(C(C)(C)C)cc2,4.73
CC(C)(C)C1=CC=C(C=C1)C(=O)N\N=C\C1=C(O)C=CC=C1,4.73
CN1CCN2C(C1)c1ccccc1Cc1ccccc21,4.24
C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1,2.1
CN1CCN(CC1)c3cc2n(cc(C(O)=O)c(=O)c2cc3F)C4CC4,0.15
C/C=C/C1C(C1(C)C)C(=O)OCC2=C(C(=C(C(=C2F)F)COC)F)F,5.0
CC[N+](C)(C)[N-]C(=O)C(O)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1,1.52
c1ccc(CN2CCOCC2)cc1COc3ccc(Cl)cc3,3.52
CC1(C)COC(Cn2cncn2)(OC1)c3ccc(cc3Cl)n4ccnc4,2.26
Clc1ccc(cc1)N2CCN(CC2)CCn4nc3ccccc3n4,4.05
Clc1ccc(cc1)N2CCN(CC2)CCn3nnc4ccccc34,3.4
Clc1ccccc1N2CCN(CC2)CCn4nc3ccccc3n4,4.0
Clc1ccccc1N2CCN(CC2)CCn3nnc4ccccc34,3.35
c1ncccc1C(O)(CC#C)c2ccc(C(C)C)cc2,2.16
O=C1C(Nc5nccs5)=C(C)C(=O)C2=C1C(COC(=O)N)C3(OC)C(N4)C4CN23,0.62
n1cc2C(=O)NC=Nc2n1COC(=O)c3cc(CN4CCOCC4)ccc3,1.13
CC1=CN(C2OC(COP3(=O)OCC4=C(O3)C(C)=CC=C4)C=C2)C(=O)NC1=O,0.71
c1cc(I)ccc1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,3.78
CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1I,2.83
c1c(I)cccc1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,3.72
COC1=CC=C(C=C1S(=O)(=O)N1CCOCC1)C(=O)NC1=CC=CC(F)=C1,3.64
c1cc(F)ccc1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,2.85
Fc1ccccc1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,2.38
c1c(F)cccc1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,2.78
CCC(=O)C(CS(=O)(=O)c1ccc(C)cc1)c2ccc(Cl)cc2,3.43
CN1CCN(CC1)C1=C2C=CC=CC2=NC2=C(N1)C=C(Cl)C=C2,4.1
COC(=O)c2c(N1CCOCC1)c(cn2C(C)=O)c3ccc(Cl)cc3,3.5
c1cc(Cl)ccc1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,3.42
CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1,3.22
Clc1ccccc1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,2.59
c1c(Cl)cccc1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,3.28
CCOC(=O)C1=C(C)NC(C)=C([C@H]1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC,5.58
CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC,3.86
Clc1ccc(c(Cl)c1)C5(Cn2cncn2)OCC4(CCC3OC3C4)CO5,1.87
c1cc(Br)ccc1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,3.66
Brc1ccccc1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,2.69
CC1=CC=C2OP(=O)(OCC3OC(C=C3)N3C=C(C)C(=O)NC3=O)OCC2=C1,0.73
COC1=CC=CC2=C1OP(=O)(OCC1OC(C=C1)N1C=C(C)C(=O)NC1=O)OC2,0.15
n1cc2C(=O)NC=Nc2n1COC(=O)c3ccc(CN4CCOCC4)cc3,1.12
COC1=CC=C2OP(=O)(OCC3OC(C=C3)N3C=C(C)C(=O)NC3=O)OCC2=C1,0.36
n1c(N)nc(N)c(Cc2cc(Nc3ccccc3)c(OC)cc2)c1,2.88
n1c(N)nc(N)c(Cc2cc(OC)c(Nc3ccccc3)cc2)c1,3.42
CC1=CC=C2C(C)=NC(NC3=NC4=C(CCCC4)C(=O)N3)=NC2=C1,3.92
OC[C@H]1CCCN(C1)C1=C2C(SC=C2C2=CC=CC=C2)=NC=N1,3.9
[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O,-0.3
[H][C@]12SCC(C=CC)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O,0.6
CNc4ccc3cc2ccc1N(COCc1c2nc3c4CO)S(C)(=O)=O,1.2
COC1=CC=C(C=C1OC)N1C(=O)C[C@@H](SC2=NC(C)=CC(C)=N2)C1=O,2.95
c1(N(=O)=O)ccccc1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,2.27
c1c(N(=O)=O)cccc1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,2.73
c1cc(N(=O)=O)ccc1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,2.63
CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1,2.4
CCC1=NOC(=C1C)C1=C(C(=O)C(=O)N(C)C)C2=CC=CC=C2N1,2.68
CCOC(=O)NC1=CC2=NC3=C(C=CC(NC)=C3CO)C=C2C=C1,1.97
C[C@@]12CN(C(=O)C3=CC=CC(=C3)[N+]([O-])=O)[C@]3(C[C@@H]1CC[C@@]23C)C#N,3.25
CC\C(=N/N=C1\S[C@@H](C)C(=O)N1CC1=CC=CO1)C1=CC=CC=C1,5.07
c1c(N(C)C)cc2C(c3ccccc3)=NCC(=O)N(C)c2c1,2.63
CN1C2=C(C3=C1C=CC=C3)C(=O)[C@@H](CN1C=CN=C1C)CC2,1.94
CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2,2.4
N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O,-1.68
[NH3+]C(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C([O-])=O,0.54
COC1=CC=C(OCC(=O)N2CCN(CC2)C(=O)C2=CC=CO2)C=C1,2.76
c1ccccc1NC(C(C)C)C(=O)OCc2ccccc2,4.41
C1(C=C(C)C)C(C)(C)C1C(=O)OCc2ccc(C(#N))cc2,4.91
Cc1ccc(C)cc1Oc2cc(C(=O)NC(C)C)ccc2,4.35
c1ccc(CN2CCCC2)cc1COc3ccccc3,3.75
CC1=C(CSCCNC2=NC=C(CC3=CC=CC=C3)C(=O)N2)N=CN1,2.03
OCC1OC(C(O)C1O)n3cnc4c(NCCc2ccccc2)ncnc34,1.55
CC1(C)N=C(N)N=C(N)N1C1=CC=CC(OCC2=CC=CC=C2)=C1,1.86
CC1(C)N=C(N)N=C(N)N1C1=CC=CC(COC2=CC=CC=C2)=C1,1.86
C1CN(CCN1CCn3nc2ccccc2n3)c4ccccc4,3.34
C1CN(CCN1CCn2nnc3ccccc23)c4ccccc4,2.74
COC1=CC=C(C=C1)/C=N\N(C2=CC=CC=C2)[P+](N3CC3)(N4CC4)[O-],0.57
COC1=CC=C(\C=N\N(C2=CC=CC=C2)P(=O)(N2CC2)N2CC2)C=C1,0.57
c1cc(OC)ccc1C=NN(c4ccccc4)P(=O)(N2CC2)N3CC3,0.57
CCO\N=C(/C)C1=CC=CC(OC2=NC(OC)=CC(OC)=N2)=C1C(=O)OC,2.96
CCON=C(C)c2cccc(Oc1nc(OC)cc(OC)n1)c2C(=O)OC,2.96
CC(=O)NC(C1=CC=CC=C1)C(=O)N[C@H]2[C@@H]3N(C2=O)[C@H](C(S3)(C)C)C(=O)O,0.9
CC(=O)NC(C(=O)NC1C2SC(C)(C)C(N2C1=O)C(O)=O)C1=CC=CC=C1,0.9
CC(=O)NC(C(=O)NC1C2N(C(C(O)=O)C2(C)C)C1=O)C1=CC=CC=C1,0.9
COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1,0.6
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)N,1.13
CC(=C[C@@H]1[C@H](C1(C)C)C(=O)OCC2=CC=C(C=C2)C#N)C,4.91
O1C(c3ccccc3)C(C)N(C)CC1(O)c2ccccc2,1.87
[Cl-].CCC(CC#CC1=CC=CC=C1)OC[N+]1=C(\C=N\O)N(C)C=C1,0.21
c1c(CN2COCCC2)cccc1COc3ccccc3,2.75
COc1ccc2cc(CC(=O)OCC(=O)N(C)CCO)ccc2c1,1.58
CCOC(=O)C1=C(C)NC(=C(C1c2ccccc2)C(=O)OC)C,4.14
CCC(N(=O)(=O))C(c1ccc(OC)cc1)c2ccc(OC)cc2,4.45
CCCNC(=O)COC(=O)Cc1ccc2cc(OC)ccc2c1,3.1
c1ccccc1COC(=O)Nc2cc(OCC)c(OCC)cc2,3.29
COC1=C[C@]23CCCN2CCC4=CC5=C(C=C4[C@@H]3[C@@H]1O)OCO5,0.84
COC1=CC23CCCN2CCC2=C(C=C4OCOC4=C2)C3C1O,0.84
COC1=CC2=C3C(C4CCCN4CCC3=CC3=C2OCO3)C1O,0.84
[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,0.7
COc1ccc2cc(CC(=O)OCC(=O)NC(C)C)ccc2c1,2.89
COc1ccc2cc(ccc2c1)C(C)C(=O)OCC(=O)N(C)C,2.05
Cl.COC1=C2O[C@H]3C(=O)CC[C@@]4(O)[C@H]5CC(C=C1)=C2[C@@]34CCN5C,-0.15
COC1=C2OC3C(O)C=C[C@H]4[C@H]5CC(C=C1)=C2[C@@]34CCN5C,1.19
COC1=C2O[C@@H]3[C@H](O)C=C[C@@H]4[C@@H]5CC(C=C1)=C2[C@]34CCN5C,1.19
[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,1.2
COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CCN3C.OP(O)(O)=O,-1.4
OP(O)([O-])=O.COC1=C2OC3C(O)C=CC4C5CC(C=C1)=C2C34CC[NH+]5C,-1.4
COC1=CC=CC2=C1N(C(=O)CC(C)C)C(C)(C)C1=C2C(=S)SS1,5.09
c1ccccc1Oc2cc(C(=O)N(C)CCCC)ccc2,3.89
c1ccccc1CC(C(=O)N)NC(=O)C(N)Cc2ccccc2,1.13
CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc12,2.5
CCOC1=CC(=CC(OCC)=C1OCC)C1=NN=C(O1)C1=CC=CO1,3.96
c1ccccc1COC(=O)C2C(C)(C)C2C=C3C(=O)SCC3,4.02
CC(C)C(O)C(c1ccc(c2ccccc2)cc1)C(=O)O,3.84
CC\C(=C(/CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1,5.07
CC\C(=C(\CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1,5.07
CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1,5.07
CCOP(=O)(Cc1ccc(cc1)-c1[n]c2ccccc2[s]1)OCC,3.5
CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)N=C5CC=NN5,0.08
COC12C3NC3CN1C1=C(C2COC(N)=O)C(=O)C(NC2=NN=CC2)=C(C)C1=O,0.08
CC1C(=O)C2=C(C(COC(N)=O)C3(OC)C4NC4CN32)C(=O)C=1Nc1cc[n][nH]1,0.08
COC12C3NC3CN1C1=C(C2COC(N)=O)C(=O)C(NC2=NNC=C2)=C(C)C1=O,0.08
CSC1=NC2=C(N=CN=C2N1[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)OCC5=CC=CC=C5)O)N,1.62
CSc1[n]c2c(N)[n]c[n]c2[n]1C1OC2COP(=O)(OC2C1O)OCc1ccccc1,1.62
COC1=CC(OC)=C(C=C1OC)C1N2N=CN=C2NC2=C1C(=O)CCC2,2.19
C1=CC2=NN(C3CCCC3)N=C2C=C1NS(=O)(=O)c4ccc(C)cc4,3.91
CC1CC(=O)NN=C1c2ccc(cc2)n3cnc4CCCCc34,2.52
CN1CCC(CN2C3=CC=CC=C3SC3=CC=CC=C23)C1,5.23
COC1=C(C)C(=O)c2n3CCC(OC(=O)C)c3c(COC(=O)NC)c2C1=O,2.39
N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O,-1.87
c1cc(O)ccc1CC(N)C(=O)NC(C(=O)O)Cc2ccc(O)cc2,-1.87
CCCC(O)C(c1ccc(c2ccccc2)cc1)C(=O)O,3.75
CC1([C@H]([C@H]1C(=O)OCC2=CC=CC=C2)/C=C/3\CCSC3=O)C,4.02
COC(=O)C1=C(C)NC(=C(C1c2ccccc2N(=O)=O)P3(=O)OCCCO3)C,1.3
CC1(C)C(\C=C2\CCSC2=O)C1C(=O)OCC1=CC=CC=C1,4.02
CC(C)(C)N1C=C(C(=O)C2=CC(=C(N=C21)N3C[C@H]4C[C@@H]3CN4)F)C(=O)O,-0.41
CC(C)(C)n1cc(C(O)=O)c(=O)c2cc(F)c(nc12)N3CC4CC3CN4,-0.41
CC(CF)NCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2,2.81
CCOC(=O)N1CCN(CC1)C1=NC(=NC2=C(C)C=C(C)C=C12)C(F)(F)F,5.92
CCN(CC)CCN1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2,5.94
CCS(=O)(=O)n3cc(c1ccc(Cl)cc1)c(N2CCOCC2)c3C(=O)OC,4.2
OCC3OC(Oc1ccc(cc1)c2ccccc2)C(O)C(O)C3O,1.79
COC1=C(OC(C)=O)C2=C(C=C(C)C(C)=C2)C(OC(C)=O)=C1OC,3.14
c1cc2c(OC(=O)CC)c(OC)c(OC)c(OC(=O)CC)c2cc1,3.44
C1COc2ccccc2OCCOc2ccccc2OCCO1,2.21
COc2ccc1cc(ccc1c2)C(C)C(=O)OCCOC(C)=O,3.5
CCC(=O)C(CS(=O)(=O)c1ccccc1)c2ccc(OC)cc2,2.18
[CH3:18][CH2:17][C@@H:16]1[O:19][CH2:20][C@H:14]([CH2:13][O:12][C:11]2=[CH:21][CH:22]=[C:8]([O:7][C:6]3=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]3)[CH:9]=[CH:10]2)[O:15]1,4.35
CCC1OC(CO1)COc1ccc(cc1)Oc1ccccc1,4.35
C=C(C)C(=O)OCC(O)(C)COc1c2ccccc2ccc1,3.77
CCC(=O)C(CS(=O)(=O)c1ccc(C)cc1)c2ccccc2,2.45
CCC(=O)C(CS(=O)(=O)c1ccccc1)c2ccc(C)cc2,2.7
[CH3:4][CH:3]([CH3:5])[C@@:2]12[CH2:7][CH2:8][C@@:9]([CH3:10])([O:6]1)[C@@H:11]([CH2:1]2)[O:12][CH2:13][C:14]1=[C:19]([CH3:20])[CH:18]=[CH:17][CH:16]=[CH:15]1,4.62
C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O,2.62
C1=CC2=NN(C3CCCCC3)N=C2C=C1NC(=O)c4cc(Cl)c(Cl)cc4,5.85
n1c(c2ccccc2)c(c3ccccc3)nc(C(C)C)c1,4.71
C[C@H](N1N=C(C=C1C)C(F)(F)F)C1=NN=C(NC2=NN(CC3=CC=CC=C3)C=C2)S1,5.34
CC1=CC=C(C=C1)C1=NC2=C(C=NN2C(=C1)C(F)F)C(=O)N1CCSCC1,4.55
CN(C)CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12,4.4
c1cccc(Cl)c1C2=NOC(C)=C2C(=O)NC3C4S(=O)C(C)(C)C(C(=O)O)N4C3=O,2.0
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=CC=CC=C1Cl)C(O)=O,2.48
CC1=C(C(=O)N[C@@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C(O)=O)C(=NO1)C1=C(Cl)C=CC=C1,2.43
Cc2onc(c1ccccc1Cl)c2C(=O)NC4C3SC(C)(C)C(N3C4=O)C(O)=O,2.48
CON(C(=O)OC)c1ccccc1COc1cc[n]([n]1)-c1ccc(Cl)cc1,3.99
CCOC3N=C(c1ccccc1)c2cc(Cl)ccc2N(CCCl)C3=O,3.95
NC1CCN(C1)c3nc2n(cc(C(O)=O)c(=O)c2cc3F)c4ccc(F)cc4F,-0.46
CCCC1=C2N(CC)C(=CC(=O)C2=CC2=C1OC(=CC2=O)C(O)=O)C(O)=O,2.22
Nc1ccccc1C(c2ccc(O)cc2)c3ccc(O)cc3,3.16
CN(C)\C=C\C(=O)C1=CC=C(C=C1)C#CC1=CC=CC=C1,4.69
CCOC(=O)N1c2ccc(C(=O)c3ccccc3)cc2N=C1NC(=O)OC,2.93
[O-]C(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cc3ccc[s]3)C(=O)N12)C[n+]1ccccc1,-1.62
OC(=O)C1=C(C[N+]2=CC=CC=C2)CSC2C(NC(=O)CC3=CC=CS3)C(=O)N12,-1.62
[O-]C(=O)C1=C(C[N+]2=CC=CC=C2)CSC2C(NC(=O)CC3=CC=CS3)C(=O)N12,-1.62
O=C(N1CCOCC1)C1=NN(C(=O)C2=CC=CC=C12)C1=CC=CC=C1,2.47
Nc1ccc(cc1)C(c1ccc(N)cc1)=C1C=CC(=N)C=C1,-0.21
n1c(c2ccc(OC)cc2)c(c3ccc(OC)cc3)nc(C)c1,3.66
Cc3nc2c1OC(CCc1c(cn2c3C)C(O)=O)c4ccccc4,4.6
n1c(c2ccc(OC)cc2)c(c3ccc(OC)cc3)nc(OC)c1,4.47
CCN1C(=S)S\C(=C/C2=C(C)N(C(C)=C2)C2=CC=C3OCOC3=C2)C1=O,2.52
COC(=O)c2c(Oc1nc(OC)cc(OC)n1)cccc2C(C)=NOCC=C(Cl)Cl,4.23
CCOC1=CC(\C=N\N2C=NC3=C(C(C)=C(C)S3)C2=O)=CC(Br)=C1OCC(N)=O,4.98
OC(=O)CCC(=O)OC2Cc1c(O)cc(O)cc1OC2c3ccc(O)c(O)c3,1.41
CC(C(=O)OCOC(C)=O)c1cccc(c1)C(=O)c2ccccc2,3.4
c1c(CC)cc(CC)cc1C2C(=O)c3ccccc3C2=O,4.94
CCCCCC1=CC2=C(C=C1)C(=O)C1=CC=CC=C1C2=O,5.59
CC(C)(C)c1cc(ccc1)C1C(=O)c2ccccc2C1=O,4.88
c1cc(C(C)(C)C)ccc1C2C(=O)c3ccccc3C2=O,4.88
CCOC(=O)NC(=N)C1=CC2=C(C=C1)N=C(CC1=NC3=C(N1)C=CC=C3)N2,1.5
CC1=C(CC2=NNC(=S)N2C2=CC=C(C)C=C2)C2=CC=CC=C2N1,3.0
COC1=CC(OC)=NC(OC2=CC=CC(OC3=NC(OC)=CC(OC)=N3)=C2C(O)=O)=N1,-1.03
[Na+].COc1cc([n]c([n]1)Oc1cccc(Oc2[n]c(cc([n]2)OC)OC)c1C([O-])=O)OC,-1.03
O=C(N1CCCC[C@@H](SC2=NN=C3C=CC=CN23)C1=O)C1=CC=CC=C1,3.14
CC1=NN(C(C)=C1)C1=CC=C(C=C1)N1C=CC=C1\C=C(/C#N)S(C)(=O)=O,4.25
O=C1NN=C(\C=C\C2=CC=C(C=C2)N2C=NC3=C2CCCC3)C=C1,2.47
COC(=O)C1=CC(=CC(=C1)C(=O)OCC(=O)C1=C(C)C(C(C)=O)=C(C)N1)[N+]([O-])=O,3.82
OC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)OCC1=CC=CC=C1,3.2
CCOC(=O)C(C)Oc1ccc(Oc2cnc3ccccc3n2)cc1,3.47
CCC(=O)OCN1C(=O)C(c2ccccc2)(c3ccccc3)NC1=O,2.8
C1=CC(=N)C=CC1=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N.Cl,-0.21
CCOC(=O)C(C)Oc1ccc(Oc2cnc3cc(F)ccc3n2)cc1,3.65
CCOc3cc2ncnc(Nc1cc(F)cc(c1)C(F)(F)F)c2cc3OCC,5.49
c1ccccc1C2=C(C)C(=O)c3cccc(CC=C)c3O2,4.67
COc3cc(OC)nc(Oc2cccc(Oc1ccccc1)c2C(O)=O)n3,3.43
COc3cc(OC)nc(Sc2cccc(Oc1ccccc1)c2C(O)=O)n3,4.15
COC(=O)C1=CC=CC(NC(=O)CCN2C(=O)C3=CC=CC=C3C2=O)=C1,3.39
c1ccc2ccc(O)c(C=NNC(=O)c3ccc(OC)cc3)c2c1,4.06
COC1=CC=C(C=C1)C(=O)N\N=C\C1=C(O)C=CC2=CC=CC=C12,4.06
O=C(NC1CC1)C1=CC=C2S\C(=C/C3=CC=CC=C3)C(=O)NC2=C1,4.32
O=C(Nc1ccccc1)N(c1ccccc1)c1ccccc1,3.28
FC(F)(F)c1ccccc1C2OCC3ON=C(C3CO2)c4ccccc4,4.31
CSC1=C2C(CCC3=C2N=C(SC)N=C3)=C(S1)C(=O)NC1=CC=C(Cl)C=C1,5.87
NC1=CC=C(C=C1)C(C1=CC=C(N)C=C1)=C1C=CC(C=C1)=NCl,-0.21
c1cc(C)ccc1S(=O)(=O)Oc2n(C)nc(C)c2C(=O)c3ccc(Cl)cc3Cl,3.9
BrC1=CC2=C3N(C(CC(=O)NC4=CC=CC=C4)CC2)C(=O)C(=O)NC3=C1,2.78
CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O,1.98
OC(=O)CN1C=CC(=C1)C(=O)C1=CC=C(C=C1)C1=CC=CC=C1,2.54
OC(CC#C)(c1cccnc1)c2ccc3ccccc3c2,2.14
O=N(=O)c1cccc(c1)C(=NNC(=S)Nc2ccccc2)c3ccccn3,3.35
O=N(=O)C1=CC=CC(=C1)C(=N\NC(=S)NC1=CC=CC=C1)\C1=CC=CC=N1,3.35
O=C(N[C@H](SC1=NC=CC=N1)C(=O)C1=CC=CC=C1)C1=CC=CC=C1,3.62
n1c(c2ccc(OC)cc2)c(c3ccc(OC)cc3)nc(C#N)c1,3.7
OC(c1ccccc1)(c1ccccc1)c1ccccc1,3.68
Oc1ccc(cc1)C(c1ccccc1)c1ccc(O)cc1,4.3
C1=CC2=NN(C3CCCC3)N=C2C=C1NC(=O)c4ccc(C(F)(F)F)cc4,4.95
OC1=C(C2CCCC3=CC=CC=C23)C(=O)OC2=CC=CC=C12,3.46
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2C1=CC=C(C=C1)C(F)(F)F,4.55
[Cl:4][C:3]1=[CH:2][CH:1]=[C:7]([CH2:8][CH2:9][C@:10]([CH2:19][N:20]2[CH:24]=[N:23][CH:22]=[N:21]2)([C:11]#[N:12])[C:13]2=[CH:18][CH:17]=[CH:16][CH:15]=[CH:14]2)[CH:6]=[CH:5]1,3.23
N#CC(C[n]1c[n]c[n]1)(CCc1ccc(Cl)cc1)c1ccccc1,3.23
[CH3:24][CH2:23][O:22][C:20](=[O:21])[C@@H:18]([CH3:19])[O:17][C:16]1=[CH:25][CH:26]=[C:13]([O:12][C:11]2=[N:1][C:2]3=[C:8]([CH:7]=[C:5]([Cl:6])[CH:4]=[CH:3]3)[N:9]=[CH:10]2)[CH:14]=[CH:15]1,4.28
ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1,3.73
CC1(C)SC2C(NC(=O)c3c(CO)onc3c4c(F)cccc4Cl)C(=O)N2C1C(=O)O,2.23
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=C(F)C=CC=C1Cl)C(O)=O,2.58
CC1=C(C(=O)N[C@@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C(O)=O)C(=NO1)C1=C(F)C=CC=C1Cl,2.61
Cc1onc(c1C(=O)NC3C2SC(C)(C)C(N2C3=O)C(O)=O)c4c(F)cccc4Cl,2.58
ClC1=CC=C(CCC(CN2C=CN=C2)SC2=C(Cl)C=CC=C2Cl)C=C1,6.7
CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4=O)(C)C)C(=O)O,2.57
Cc1o[n]c(c1C(=O)NC1C2N(C(C(O)=O)C(C)(C)S2=O)C1=O)-c1c(Cl)cccc1Cl,2.57
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=C(Cl)C=CC=C1Cl)C(O)=O,2.91
CC1=C(C(=O)N[C@@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C(O)=O)C(=NO1)C1=C(Cl)C=CC=C1Cl,2.91
CC1=C(C(=O)NC2C3SC(C)(C)C(N3C2=O)C(O)=O)C(=NO1)C1=C(Cl)C=CC=C1Cl,2.91
[CH3:4][C@H:3]1[CH2:2][O:1][C@:6]([CH2:7][N:8]2[CH:12]=[N:11][CH:10]=[N:9]2)([O:5]1)[C:13]1=[CH:27][CH:26]=[C:17]([O:18][C:19]2=[CH:25][CH:24]=[C:22]([Cl:23])[CH:21]=[CH:20]2)[CH:16]=[C:14]1[Cl:15],4.3
OC1=CC=C(\C=C\C(=O)CC(=O)\C=C\C2=CC=C(O)C=C2)C=C1,0.85
CC1(O)CC(C2=CC=CC=C2)C2=C(O1)C1=C(OC2=O)C=CC=C1,2.7
CC(=O)C[C@@H]([C@@H]1C(=O)OC2=CC=CC=C2C1=O)C1=CC=CC=C1,3.54
COC(=O)C1=C(OC2=NC(OC)=CC(OC)=N2)C=CC=C1\C(C)=N\OCC=C(Cl)Cl,4.23
CCOCCOC(=O)C(C)Oc1ccc(cc1)Oc1[n]cc(cc1Cl)C(F)(F)F,4.33
[CH3:27][CH2:26][O:25][CH2:24][CH2:23][O:22][C:20](=[O:21])[C@@H:18]([CH3:19])[O:17][C:16]1=[CH:28][CH:29]=[C:13]([O:12][C:11]2=[C:2]([Cl:1])[CH:3]=[C:4]([CH:9]=[N:10]2)[C:5]([F:6])([F:7])[F:8])[CH:14]=[CH:15]1,4.33
C=C(C)C(=O)OC1C2C(=C)C(=O)OC2C3C(=C)C(=O)OCC3(C=C)C1,1.56
COC1=CC(CC2(CC3=CC(OC)=CC=C3)C(=O)O[Pt]3(N[C@@H]4CCCC[C@H]4N3)OC2=O)=CC=C1,0.544
CC(C)OC(=O)C(=C\C1=CC=CC=C1)\S(=O)(=O)C1=CC=C(C)C=C1,3.92
CC(C)OC(=O)C(=C/C1=CC=CC=C1)\S(=O)(=O)C1=CC=C(C)C=C1,3.92
CC(C)OC(=O)C(=Cc1ccccc1)S(=O)(=O)c2ccc(C)cc2,3.92
O=C(CC1=COC2=CC3=C(CCC3)C=C12)O[C@H]1CCCCC1=O,4.43
NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C=N2)C(N)=N1,-1.8
CCOC(=O)C1=CN=C2N(C)N=C(C)C2=C1NC1=CC=C(OC(C)=O)C=C1,1.67
CN1C(=CC2=C1N=C1C=CC=CN1C2=O)C(=O)N1CCC2(CC1)OCCO2,2.87
COC(=O)CCNC1=C2C3=C(CCCC3)SC2=NC(=N1)C1=CC=CN=C1,4.69
C1=CC2=NN(C3CCCC3)N=C2C=C1NC(=O)c4ccc(OC)cc4,4.03
COc1cc(Cc2c[n]c(N)[n]c2N)ccc1OCc1ccccc1,2.66
COc1ccc(Cc2c[n]c(N)[n]c2N)cc1OCc1ccccc1,2.44
C1=CC2=NN(C3CCCCC3)N=C2C=C1NC(=O)c4ccccc4,4.45
CCC(=O)OC(C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)C)c3ccccc3,1.47
CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1,2.3
[H][C@@]1(C[C@@]2([H])C[C@]3([H])C[C@@]([H])(C1)N2CC3=O)OC(=O)C1=CNC2=C1C=CC=C2,2.1
CCCCCC1=C(N=C2C=C(O)C(=O)C3=C2C=CC=C3)C(C)=NO1,3.42
CCCC[C@@H]1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1,2.72
CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1,2.72
CCCCOC1=CC=C(C=C1OC)C(=O)OC1=CC=C2OCOC2=C1,4.77
CCCC(=O)OC2Cc1c(O)cc(O)cc1OC2c3ccc(O)c(O)c3,2.47
FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,3.6
O1C2CC(C)(O3)C3C4OC(=O)C(=C)C4C(OC(=O)C(C)=C)CC(=C2)C1=O,0.69
COC(=O)c2c(Oc1nc(OC)cc(OC)n1)cccc2C(C)=NOCC=C,3.13
COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C,4.28
CCCCSC1=C(C#N)[C@H](C2=CC=CC(=C2)[N+]([O-])=O)C(C(C)=O)=C(C)N1,4.44
COC(=O)CCSc2ccc1nc(cn1c2)c3ccc(cc3)N(C)C,3.9
CN(C)C(=O)c2cn1c(C)c(C)nc1c3OC(CCc23)c4cccs4,2.8
CC(C)[C@H](O)[C@@H](OC1=CC=C(C=C1)C1=CC=CC=C1)N1C=NC=N1,4.16
CN1CCC(CC1)=C1C2=NC=C(C=O)N2CCC2=CC=CC=C12,3.202
CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1,3.02
CC1=CC(C)=C2OP(=O)(OCC3OC(C=C3)N3C=C(C)C(=O)NC3=O)OCC2=C1,1.18
CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12,4.7
CCCCCCC1=CC=C(C=C1)C1=CC=C(C=C1)C#N,6.09
C[C@H]1CN(C[C@@H](C)O1)C(=O)C1=NN2C(=C1)N=C(C=C2C(F)(F)F)C1=CN(C)N=C1C,4.11
Cc1ccccc1C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C,2.91
Cc1ccc(cc1)C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C,3.15
Cc1cccc(c1)C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C,3.11
Cc1c(Cl)cccc1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,3.57
ClC1=C(SC2=CC(Cl)=CC=C12)C(=O)N1CCN(CC1)C(=S)NC[C@H]1CCCO1,4.83
CCOC1=CC=C(Br)C=C1[C@@H]1N2N=CN=C2NC2=C1C(=O)CC(C)(C)C2,3.85
CC(=C)C(=O)O[C@H]1CC2=C[C@@H](C[C@@]3([C@H](O3)[C@@H]4[C@@H]1C(=C)C(=O)O4)C)OC2=O,0.69
C1=NC=CN1CC(O)c2ccc(CCc3ccccc3)cc2,3.4
CCOC1=CC2=NC=NC(NCC3=CC=CC=C3F)=C2C=C1OCC,3.78
CC(C)OC(=O)C(C)N(C(=O)C1=CC=CC=C1)C1=CC(Cl)=C(F)C=C1,3.69
CCC1=CC=C(C=C1)N1N=NN=C1SCC(=O)NC1=CC=C(C=C1)C(C)=O,4.69
CC1=C(C(=NO1)C2=CC=CC=C2)C(=N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4=O)(C)C)C(=O)O)[O-].[Na+],1.8
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=CC=CC=C1)C(O)=O,2.38
CC1=C(C(=O)N[C@@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C(O)=O)C(=NO1)C1=CC=CC=C1,2.38
Cc2onc(c1ccccc1)c2C(=O)NC4C3SC(C)(C)C(N3C4(=O))C(=O)(O),2.38
COC1=CC(=CC(OC)=C1OC)C1C(C#N)=C(N)OC2=C1C(=O)NC(C)=C2,2.55
CCOc1ccc(cc1)c2nnc(NC(=O)c3c(OC)cccc3OC)s2,3.75
CC1=C(CCNC(=O)C2=CC=C(C(C)=C2)[N+]([O-])=O)C2=CC=CC=C2N1,4.12
CC(C)C1(C)N=C(NC1=O)c2ncc(cc2C(O)=O)c3ccccc3,2.24
c1c(C#N)cccc1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,2.34
c1cc(C#N)ccc1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,2.5
Cc3nc2c1OC(CCc1c(cn2c3C)C(N)=O)c4ccccc4,3.5
c1ccccc1CCN2C(C)C3=Nc4ccccc4C(=O)N3C2,1.8
C(F)(F)(F)c1ccccc1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,2.85
c1c(C(F)(F)F)cccc1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,3.61
c1cc(C(F)(F)F)ccc1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,3.77
C[C@H]1CN(C(=O)C2=CSC3=C2CCCC3)\C(S1)=N\C1=CC=C(Cl)C=C1,5.53
ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1,3.2
CC(C)OC(=O)[C@@H](C)N(c1cc(Cl)c(F)cc1)C(=O)c1ccccc1,3.69
CC1(C)SC2C(NC(=O)C3=C(CO)ON=C3C3=CC=CC=C3)C(=O)N2C1C(O)=O,1.8
C1=CC2=NN(C3CCCCC3)N=C2C=C1NC(=O)c4ccc(N(=O)=O)cc4,4.57
CCCCOC(=O)[C@@H](C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F,4.5
COC1=CC=C(C)C=C1N1N=NN=C1SCC(=O)NC1=CC(=CC(=C1)C(N)=O)C(N)=O,4.15
[CH3:25][CH2:24][CH2:23][CH2:22][O:21][C:19](=[O:20])[C@H:17]([CH3:18])[O:16][C:15]1=[CH:26][CH:27]=[C:12]([O:11][C:10]2=[N:1][CH:2]=[C:3]([CH:8]=[CH:9]2)[C:4]([F:5])([F:6])[F:7])[CH:13]=[CH:14]1,4.5
CCCCOC(=O)C(C)Oc1ccc(cc1)Oc1ccc(c[n]1)C(F)(F)F,4.5
CC(C)C(NC(=O)CN1C(=O)C(N)=CC=C1C1=CC=CC=C1)C(=O)C(F)(F)F,1.74
CCC(C)NC(=O)C(=C/C1=CC=C(Cl)C=C1)\C1=CC=CC=C1,4.46
CCC(C)NC(=O)C=C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,4.46
CCC(C)NC(=O)/C=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)Cl,4.46
COC(=O)C1=C(OC2=NC(OC)=CC(OC)=N2)C=CC=C1\C(C)=N\OCC(Cl)=C,3.63
COC(=O)c2c(Oc1nc(OC)cc(OC)n1)cccc2C(C)=NOCC(Cl)=C,3.63
COC1=CC=C(C=C1)N(CC(=O)N[C@@H]1CCS(=O)(=O)C1)S(=O)(=O)C1=CC=C(Cl)C(Cl)=C1,3.32
COC(=O)C1=C(OC2=NC(OC)=CC(OC)=N2)C=CC=C1\C(C)=N\OCC(Br)=C,3.73
COC(=O)c2c(Oc1nc(OC)cc(OC)n1)cccc2C(C)=NOCC(Br)=C,3.73
CC(C)(C1=CC(Br)=C(OCCO)C(Br)=C1)C1=CC(Br)=C(OCCO)C(Br)=C1,4.97
CN1CCC(CC1)=C1C2=C(SC=C2)C(=O)CC2=CC=CC=C12,2.2
CCOC(=O)CCCOc1ccc(cc1)n2sc3ccccc3c2=O,3.96
CCOC(=O)C(CC)c1ccc(cc1)n2sc3ccccc3c2=O,4.11
c1cccc(C)c1C2OCC3C(c4ccccc4)=NOC3CO2,2.72
O=C(NC1CCCC1)C1C2=CC=CC=C2OC2=CC=CC=C12,3.95
COC1=CC2=C(C=C1OC)C(\C=C\C1=CC=CC=C1)=NCC2,3.39
COc3cc2CCN=C(C=Cc1ccccc1)c2cc3OC,3.39
C#CCN1c2cc(c(F)cc2OCC1=O)N1C(=O)C2CCCCC=2C1=O,2.55
FC(F)(F)C1=CC=C(C=C1)C(=O)NN1C(=O)[C@H]2[C@H]([C@H]3C=C[C@@H]2[C@@H]2C[C@H]32)C1=O,2.7321
CCCCCOC(=O)c1ccccc1C(=O)OCCCCC,5.62
CCCCCOCCCNc1ncnc2n(cnc12)C3OC(CO)C(O)C3O,1.82
C1CC(C)(OO2)OC3N(CC(C)C)C(=O)CC4C23C1C(C)CC4,3.66
CC(C)NC[C@H](O)COC1=CC=C(CCOCC2CC2)C=C1,2.81
CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1,2.81
CCCCOCN(C(=O)CC)C1=C(CC)C=CC=C1CC,4.5
CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1,4.15
CC(C)(C)NCC(O)COC1=CC=CC=C1C1CCCC1,4.15
CC(C)NCC(O)COc1ccccc1C2CCCCC2,3.68
CCCN(CCC)C2CCc1c(OC)cccc1C2C,4.76
OCCCCCCCCNc1ncnc2n(cnc12)C3OC(CO)C(O)C3O,1.3
c1ccc2OCCOCCOCCOCCOCCOCCOc2c1,0.57
N(F)(F)C(c1ccccc1)(c2ccccc2)c3ccccc3,3.73
C1COCCOCCOc2ccc(CC)cc2OCCOCCO1,0.98
CC(C)(C)c1ccc2OCCOCCOCCOCCOc2c1,2.26
CCCC(C)(C)C1=CC(=C(C=C1)[C@H]2CCC[C@H](C2)O)O,4.82
CCCC(C)(C)c1cc(O)c(cc1)C1CC(O)CCC1,4.82
[H:16][C@@:14]1([OH:15])[CH2:17][CH2:18][C@:19]2([H:20])[C@:21]3([H:22])[CH2:23][CH2:24][C@@H:25]4[CH2:1][C:2](=[O:3])[CH2:4][CH2:5][C@@:6]4([H:7])[C@:8]3([H:9])[CH2:10][CH2:11][C@:12]12[CH3:13],2.62
CC(C)N\C(NS(=O)(=O)C1=CN=CC=C1NC1CCCCCCC1)=N/C#N,2.58
CC(C)NC(NS(=O)(=O)c1cnccc1NC2CCCCCCC2)=NC#N,2.58
N1=NN(CCCCCCCC)N=C1Oc(c2)ccc(c2)NC(=O)N(C)C,4.4
CCCCCCCCN1N=NN=C1Oc(c2)ccc(c2)NC(=O)N(C)C,3.96
C[C@@H]1CC[C@H]2CC(=O)N([C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)CC(C)C,3.66
C1CC(CC)CCC12CC(=O)C(C(CCC)=NOCC)C(=O)O2,4.48
CCC\C(=N/OCC)C1C(=O)CC2(CCC(CC)CC2)OC1=O,4.48
CCCC(=NOCC)C2=C(O)CC1(CCC(CC)CC1)OC2=O,4.47
CC\C=C\C\C=C\C\C=C\CCCCCCCC(O)=O,6.46
CCCCCCCCCCCCc1ccc(O)cc1,7.91
CC(C)(C)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,6.06
CC1(C)[C@@H](CC[C@]1(C)C(=O)N1CCOCC1)C(=O)N1CCOCC1,2.46
c1ccccc1CCCOCC(O)CNCCNC(=O)C(C)C,1.25
CCN(CC)C(C)CCCC(=O)Nc1c(C)cccc1C,2.64
CCN(CCCCCC(=O)Nc1c(C)cccc1C)CC,2.95
[I-].CCCCCCCCCCCC[N+]1=CC=CC(=C1)C(N)=O,0.6
c1ccccc1C(CCCC)CCCCCCC,8.01
c1ccccc1C(CCCCC)CCCCCC,8.01
c(cccc1)(c1)C(CCCCCCCCC)CC,8.1
c1ccccc1C(CCC)CCCCCCCC,8.07
c1ccccc1C(C)CCCCCCCCCC,8.19
CCCCCCCCCCCCc1ccccc1,8.65
CCC\C(=N/OCC)C1=C(O)CC2(CC(C)CC(C)C2)OC1=O,4.47
CCCC(=NOCC)C2=C(O)CC1(CC(C)CC(C)C1)OC2=O,4.47
CCC\C(=N/OCC)C1C(=O)CC2(CC(C)CC(C)C2)OC1=O,4.48
C1C(C)CC(C)CC12CC(=O)C(C(CCC)=NOCC)C(=O)O2,4.48
CCC\C(=N/OCC)C1=C(O)CC2(CCC(CC)CC2)OC1=O,4.47
O=C(NS(=O)(=O)c1cnccc1NC2CCCCCC2)N3CCCCC3,4.14
O=C(NC1CCCCC1)NS(=O)(=O)c2cnccc2NC3CCCCC3,4.23
O=S(=O)(NC(=S)N1CCCCC1)c2cnccc2NC3CCCCCC3,4.15
CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1,3.7
CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(C)[NH3+])C([O-])=O,-2.04
CC(C)CC(N)C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(O)=O,0.23
CC(C)CC(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(C)N)C(O)=O,-0.04
CCC(C)C(N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C)C(O)=O,0.52
CCCCCCN(SN(C)C(=O)O\N=C(\C)SC)C(=O)C1=CC=CC=C1,4.2
CCCCCCN(SN(C)C(=O)O\N=C(/C)SC)C(=O)C1=CC=CC=C1,4.2
CC(SC)=NOC(=O)N(C)SN(CCCCCC)C(=O)c1ccccc1,4.2
CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)NC(C)=O,1.24
CC1=CN=C(CC2=CC=C(OCC(O)CNC(C)(C)C)C=C2)N1,1.4
CC1=CNC(CC2=CC=C(OCC(O)CNC(C)(C)C)C=C2)=N1,1.4
CC(C)NCC(O)COC1=CC=C(C=C1)C1=NC=C(N1)C(C)C,2.95
CC(C)NCC(O)COC1=CC=C(C=C1)C1=NC(=CN1)C(C)C,2.95
C1C(C)CCCC1(c2ccccc2)N3CCCCC3,5.86
C1CC(C)CCC1(c2ccccc2)N3CCCCC3,5.66
CC(=O)NC(CCCCNC(=O)NCCCl)C(=O)NCc1ccccc1,0.61
CCCCN(CCCC)CC(=O)NC1c2cc(Cl)ccc2OC1,4.44
CC(=O)c1ccc2OCCOCCOCCOCCOCCOc2c1,-0.05
CCC(COC(=O)C(C)=C)(COC(=O)C(C)=C)COC(=O)C(C)=C,4.39
[CH3:15][CH2:14][CH2:13][CH2:12][O:11][CH2:10][CH2:9][O:8][C:6](=[O:7])[C:5]1=[CH:4][CH:3]=[CH:2][CH:1]=[C:16]1[C:17](=[O:18])[O:19][CH2:20][CH2:21][CH2:22][CH3:23],8.1
CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)N)C(O)=O,-2.04
CC(C)NCC(OC(=O)CC)COc1ccccc1OCC=C,3.76
c1cc(C)ccc1S(=O)(=O)NC(C(=O)O)CCC(=O)NCCCCCC,0.8400000000000002
c1c(OC)c(OC)c(OC)cc1C=CC(=O)OCCN(CC)CC,2.84
CCCC(=O)NC1=CC(C(C)=O)=C(OC[C@@H](O)CNC(C)C)C=C1,1.77
CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1,1.71
CCCCCOc1ccccc1NC(=O)OCCN1CCOCC1,3.7
CCCCCOc1ccc(cc1)NC(=O)OCCN1CCOCC1,3.96
CCCCCOc1cccc(c1)NC(=O)OCCN1CCOCC1,4.13
CCC1(CC)OCC(CO1)c2ccc(NC(=O)N(C)C)cc2C,2.76
CCOc1ccccc1NC(=O)OC2CCCCC2CN(C)C,4.14
CCCOCc1ccccc1NC(=O)OCCN2CCCCC2,3.34
c1ccccc1C=CCOCC(O)CNCCNC(=O)C(C)C,0.51
CC(C)C(=O)NCCNCC(O)COC\C=C\C1=CC=CC=C1,0.51
CC(CC1CCCCC1)Oc1ccc(cc1)NC(=O)N(C)OC,4.51
CC(C)OCCCNC(=O)C(=O)NCC1=CC=C(C=C1)C(C)C,4.57
CCCCOC1=CC=C(C=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-],4.69
Cl.CCCCOC1=CC=C(NC(=O)OCCN2CCCCC2)C=C1,4.69
CCCCOC1=CC=CC=C1NC(=O)OCCN2CCCCC2.Cl,4.79
[Cl-].CCCCOC1=CC=CC(NC(=O)OCC[NH+]2CCCCC2)=C1,5.04
CCCCN(CCCC)CC(=O)NC1c2ccccc2OC1,4.15
CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,3.41
CCN(CC)CCOC(=O)\C=C\C1=CC(OC)=C(OC)C(OC)=C1,2.84
[CH3:20][CH2:19]\[CH:18]=[CH:17]\[CH2:16]\[CH:15]=[CH:14]\[CH2:13]\[CH:12]=[CH:11]/[CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][CH2:5][CH2:4][C:2]([OH:3])=[O:1],6.46
CCC=CCC=CCC=CCCCCCCCC(O)=O,6.46
CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O,2.55
n1c(c2ccc(C#N)cc2)c(c3ccc(C#N)cc3)nc(C)c1,2.52
OC1=CC=CC(=C1)C#CCOC(=O)C1=C(O)C2=CC=C(Cl)C=C2NC1=O,3.65
[Na+].[O-]S(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1cc(Cl)c(Cl)cc1,1.89
C1=CC=C2C3=CC=C4C=CCC(=C5)C4=C3C(=C5)C2=C1,5.78
c1c2ccc[n]c2c2ccc3cccc4ccc1c2c34,5.53
C1=CC=C2C(=C1)C=C1C=CC3=CC=NC4=CC=C2C1=C34,5.0
O=C(Nc1ccc(F)cc1F)c1ccc[n]c1Oc1cc(ccc1)C(F)(F)F,4.9
C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C,7.7
CCO[Si](CCCSSCCC[Si](OCC)(OCC)OCC)(OCC)OCC,5.2
CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,3.75
CCCCCCCCCCCCCCCCCCO,8.22
CCCCCCCCCCCCCCCCCC,9.32
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O,-5.8
CCCCCCCCCCCCCCCCCC(O)=O,8.23
O=P(N1CC1(C)(C))(N2CC2(C)(C))NC(=O)NC3CC(C)(C)N(O)C(C)(C)C3,0.48
O=P(N1CC1(C)C)(N2CC2(C)C)NC(=O)NC3CC(C)(C)NC(C)(C)C3,0.55
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,-6.3
CCC(C)C(NC(=O)C(CCCN)NC(=O)C)C(=O)NC(C(C)C)C(=O)N,-0.43
CC1(CC(CC(N1[O])(C)C)NC(=O)NP(=O)(N2CC2(C)C)N3CC3(C)C)C,0.44
OC(=O)CC1=NN(Cc2[n]c3cc(ccc3[s]2)C(F)(F)F)C(=O)c2ccccc12,2.37
OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2,2.07
CCC(C)C(NC(=O)C(NC(=O)C([NH3+])CC(C)C)C(C)CC)C([O-])=O,-1.11
OC(=O)C1=C(CN2CC(=O)N(C2=O)C2=CC=CC=C2)C2=C(Cl)C=C(Cl)C=C2N1,2.16
[OH:18][C@H:17]([C:19]1=[CH:24][CH:23]=[CH:22][CH:21]=[CH:20]1)[C:16]1=[C:10]([NH:9][C:7](=[O:8])[C:6]2=[CH:1][CH:2]=[N:3][CH:4]=[CH:5]2)[CH:11]=[CH:12][C:13]([Cl:14])=[CH:15]1,3.13
OC(c1cc(Cl)ccc1NC(=O)c1cc[n]cc1)c1ccccc1,3.13
[CH3:25][CH2:24][O:23][C:21](=[O:22])[C@@H:19]([CH3:20])[O:18][C:16](=[O:17])[C:15]1=[CH:14][C:13]([O:12][C:11]2=[C:2]([Cl:1])[CH:3]=[C:4]([CH:9]=[CH:10]2)[C:5]([F:6])([F:7])[F:8])=[CH:31][CH:30]=[C:26]1[N:27](=[O:28])=[O:29],4.81
CCOC(=O)C(C)OC(=O)c1cc(ccc1[N+]([O-])=O)Oc1ccc(cc1Cl)C(F)(F)F,4.81
ClC(c1ccccc1)(c1ccccc1)c1ccccc1,5.25
FC1=CC=C(CNC(=O)C2=NN3[C@@H](C[C@H](NC3=C2Br)C2=CC=CS2)C(F)(F)F)C=C1,5.54
Oc1ccc(cc1)C1(OS(=O)(=O)c2ccccc12)c1ccc(O)cc1,3.02
O=C1SN(C(=O)N1CC1=CC=CC=C1)C1=C2C=CC=CC2=CC=C1,3.28
FC(F)OC1=CC=C(NC(=O)C2=CC=C(COC3=CC=C(I)C=C3)O2)C=C1,5.99
NC(=O)C1=NN(C(=N1)C1=CC=CC=C1)C1=CC(COCC(F)(F)C(F)(F)F)=C(Cl)C=C1,3.27
COC(=O)C(=O)C1=C(NC(=O)N[C@@H]1C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1,3.56
CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC=C(Cl)C(=C1)C1=CC=CC=N1,2.7
CC1=CC=CC2=C1C1=C(C=C2)C=C2C=CC=CC2=C1,6.313
CC1=C2C(C=CC3=C2C=CC=C3)=CC2=C1C=CC=C2,6.313
CC1=C2C=CC3=C(C=CC=C3)C2=CC2=C1C=CC=C2,6.313
CC1=CC2=C(C=CC3=C2C=CC=C3)C2=C1C=CC=C2,6.313
CC1=CC2=C(C=CC=C2)C2=C1C1=C(C=CC=C1)C=C2,6.313
[O:9]=[C:8]1[CH:7]([C:16](=[O:17])[C:15]2=[C:10]1[CH:11]=[CH:12][CH:13]=[CH:14]2)[C:6]1=[N:5][C:4]2=[C:20]([CH:21]=[CH:1][CH:2]=[CH:3]2)[CH:19]=[CH:18]1.[CH3:23][C:22]1=[CH:43][C:42]2=[C:26]([CH:25]=[CH:24]1)[N:27]=[C:28]([CH:40]=[CH:41]2)[CH:29]1[C:30](=[O:31])[C:32]2=[C:37]([CH:36]=[CH:35][CH:34]=[CH:33]2)[C:38]1=[O:39],4.1
O=C(NC1=CC(=CC=C1)C1=NC2=CC=CC=C2N=C1)C1=CC=CS1,4.34
CCC(C)C(NC(=O)C(NC(=O)C(N)CC(C)C)C(C)CC)C(O)=O,-1.11
CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O,-0.94
[Na+].CCCCCCCCCCCCC1=CC=C(C=C1)S([O-])(=O)=O,1.96
C[C@H](Cl)[C@@H](NC(=O)[C@@H]1C[C@@H](CCC)CN1C)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O,2.16
CCCCCCCCC=CCC=CCCCCC(O)=O,7.05
[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]\[CH:7]=[CH:8]/[CH2:9]\[CH:10]=[CH:11]/[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][C:18]([OH:20])=[O:19],7.05
CCCCCC\C=C\C=C\CCCCCCCC(O)=O,7.05
O=C(O)CCCCCCCC=CCC=CCCCCC,7.05
[CH3:20][CH2:19][CH2:18][CH2:17][CH2:16]\[CH:15]=[CH:14]\[CH2:13]\[CH:12]=[CH:11]\[CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][CH2:5][CH2:4][C:2]([OH:3])=[O:1],7.05
CC(C)CC(NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C)C(=O)N,0.16
CCC(C)C(NC(=O)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)N,-0.04
C[C@@H]1CCCCN1C(=O)CCCCC(=O)N1CCCC[C@H]1C,3.42
CCCCCCCCCCCC[N+]1=CC=CC=C1C,1.32
[I-].CCCCCCCCCCCC[n+]1ccccc1C,1.32
CC(C)NC[C@H](O)COC1=CC=C(COCCOC(C)C)C=C1,2.15
CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1,1.87
CCCCC1=CC=C(CCC[N+](C)(C)CCCS([O-])(=O)=O)C=C1,0.55
CCCCCN(CCCCC)CC(O)c1ccccc1,2.86
CCCCCCNc1ns(=O)nc1NCCSCc2ccc(CN(C)C)o2,3.46
C[N+]1=C(N(C=C1)COC2CCCCCCCCCCC2)/C=N/O.[Cl-],1.48
CC(=O)OC1CCCC2(C)CCC(CC12)C(C)(C)OC(C)=O,5.06
CCCC1CC(N(C)C1)C(=O)NC(C(C)Cl)C1OC(SC)C(O)C(O)C1O,2.16
CCC[C@H]1C[C@@H](N(C)C1)C(=O)N[C@@H]([C@H](C)Cl)[C@@H]1O[C@@H](SC)[C@@H](O)[C@H](O)[C@@H]1O,2.16
CCCCCCCCC=CCCCCCCCC(O)=O,7.64
CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O,2.16
CCCCCCCCCC=CCCCCCCC(O)=O,7.64
CCCCCCCCC\C=C\CCCCCCC(O)=O,7.64
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)C)O,0.24
CC(=O)NC(CC(C)C)C(=O)NC(C(O)C)C(=O)NC(CC(C)C)C(=O)N,0.24
CCC(C)C(NC(C)=O)C(=O)NC(C(C)CC)C(=O)NC(C(C)O)C(N)=O,-2.23
CCC(C)C(N)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C(C)CC)C(O)=O,-2.82
CCC(C)C(NC(=O)C(CC(C)C)NC(C)=O)C(=O)NC(C(C)O)C(N)=O,-2.14
CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(NC(C)=O)C(C)O)C(N)=O,-1.66
CCC(C)C(NC(=O)C(NC(=O)C(CC(C)C)NC(C)=O)C(C)O)C(N)=O,-2.3
CC(C)CC(NC(C)=O)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(N)=O,-2.1
CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C,0.49
CC(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)CC)C(=O)N,0.49
[H][C@](C)(O)[C@@]([H])(N=C(O)[C@]1([H])C[C@@]([H])(CCC)CN1C)[C@@]1([H])O[C@]([H])(SC)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O,0.56
C[C@@H](O)[C@@H](NC(=O)[C@@H]1C[C@@H](CCC)CN1C)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O,0.2
CCC[C@H]1C[C@@H](N(C)C1)C(=O)N[C@@H]([C@@H](C)O)[C@@H]1O[C@@H](SC)[C@@H](O)[C@H](O)[C@@H]1O,0.2
[ClH:28].[CH3:25][CH2:24][CH2:23][CH:22]1[CH2:27][CH:19]([N:20]([CH3:26])[CH2:21]1)[C:2](=[O:1])[NH:3][CH:4]([CH:5]([CH3:7])[OH:6])[CH:8]1[O:9][CH:10]([S:11][CH3:12])[CH:13]([OH:14])[CH:15]([OH:16])[CH:17]1[OH:18],0.56
COC1OC(CO)C(OC)C(O)C1NC(=O)CCCCCCCCC(O)=O,0.07
CCCCCCCCCCCCN1CC(CC1=O)C(=O)OC,4.0
c1c(Br)cccc1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,3.49
C1=CC=C(C=C1)C(=O)OCCOCCOC(=O)C2=CC=CC=C2,3.2
CCCCOC(=O)C1(O)c2ccccc2-c2ccccc12,3.7
CCCC1=CC(=C2C=C(C=CC(OC)=C12)C(C)C)S(=O)(=O)O[Na],-0.01
[Cl-].CC(C)(C)COC[N+]1=C(\C=N\O)N(CC2=CC=CC=C2)C=C1,0.73
COC1=CC=C(CN(CCN(C)C)C2=NC=CC=C2)C=C1,3.27
O=C(OC2CC(CC(C2)C)(C)C)COc1ccc(cc1)F,1.64
CCCC(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)F)OC(=O)CCC,1.9
O1C(COC(=O)CCC)C(OC(=O)CCC)CC1N2C(=O)NC(=O)C(F)=C2,1.9
[CH3:22][CH:21]([CH3:23])[O:20][C:18](=[O:19])[C:11]1([CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]1)[S:8](=[O:9])(=[O:10])[C:7]1=[CH:1][CH:2]=[C:3]([Cl:4])[CH:5]=[CH:6]1,3.83
C[C@@H]1C[C@H]2[C@@H]3[C@H]([C@]4([C@H]1C=CC4=O)C)OC([C@@]3(C(=O)O2)C)(C)O,0.3
C1=CC2C(C)CC3OC(=O)C4(C)C3C(OC4(C)O)C2(C)C1=O,0.3
c1c(OCCC)cccc1C=C(C(=O)OCC)C(=O)OCC,4.0
O=C1OC2CC(C)C3C=CC(=O)C3(C)C(O)C2C1=C(C)C,1.47
C[C@H](NCCC1=CC=C(O)C=C1)[C@H](O)C1=CC=C(O)C=C1,2.4
CCCCC1=CC(=C2C=C(C=CC=C12)C(C)C)S(=O)(=O)O[Na],0.1
CC(C)=C[C@@H]1[C@@H](C(=O)OCC2=CC=CC=C2)C1(C)C,5.49
CC1(C)C(C=C(C)C)C1C(=O)OCc2ccccc2,5.49
C[N+]1(C)C2CC(OC(=O)C(CO)C3=CC=CC=C3)C1C1OC21,-1.14
CN1C(CC#N)=NN=C1SCC1=C(C)C(C)=C(C)C(C)=C1C,4.14
CCOC(=O)c1ccc(N=NN(C)C(=O)OCOC(=O)C(C)NC(C)=O)cc1,2.73
CCOC(=O)C1=CC=C(C=C1)\N=N\N(C)C(=O)OCOC(=O)C(C)NC(C)=O,2.73
n1c(N)nc(N)c(Cc2cc(OC)c(C(=O)OC(C)C)c(OC)c2)c1,1.72
CC(NC(=O)C(C)NC(=O)C(N)CC1=CNC2=CC=CC=C12)C(O)=O,-0.38
CC(C)CC(N)C(=O)NC(CC1=CNC2=C1C=CC=C2)C(O)=O,-2.1
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)N,-0.73
CCCCc2cnc(C1=NC(C)(C(C)C)C(=O)N1)c(c2)C(O)=O,1.99
CCCc2nc(Nc1ccccc1OC)nc(n2)N3CCOCC3,3.59
CC(C)N1CCN=C1CN2c3cc(Cl)ccc3SCCCC2,5.15
O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1NC(=O)N(N=O)CCCl,1.04
CCOC(=O)CO\N=C\C1=CC=C(OCCOC(=O)CC)C(OC)=C1,2.39
c1c(OC)c(OCCOC(=O)CC)ccc1C=NOCC(=O)OCC,2.39
CC(C)OC(=O)C1(CCCCCC1)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O,3.41
CC(=O)Oc1ccccc1C(=O)OCC(=O)N(CCC)CCC,2.09
CC(=O)Oc1ccccc1C(=O)OCC(=O)N(C(C)C)C(C)C,2.03
CC1=CCC2C(C1)c3c(O)cc(NS(=O)(=O)C)cc3OC2(C)C,3.12
C1CN(C)CCC1(C(=O)CC)c2cc(OC(=O)OC)ccc2,0.75
CN1(=O)C2CCC1CC(C2)OC(=O)C(CO)C1=CC=CC=C1,0.98
CC(=O)Oc1cc(ccc1)C1(CCN(C)CC1)C(=O)CC,1.05
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3,1.83
CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1,1.83
CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1,1.8
[CH3:10][N:7]1[C@H:8]2[CH2:9][CH2:11][C@@H:6]1[CH2:5][C@@H:4]([CH2:12]2)[O:3][C:2](=[O:1])[C@@H:13]([CH2:20][OH:21])[C:14]1=[CH:19][CH:18]=[CH:17][CH:16]=[CH:15]1,1.83
CN1C2CCC1C[C@H](C2)OC(=O)C(CO)C1=CC=CC=C1,1.83
CN1CC[C@]23CCCCC2[C@H]1CC1=CC=C(O)C=C31,3.11
CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)O,3.11
[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2,3.11
[Cl-].CN1C=C[N+](CC2CCCCN2S(=O)(=O)C2=CC=CC=C2)=C1\C=N\O,-1.01
[Cl-].CN1C=C[N+](CC2CCCN(C2)S(=O)(=O)C2=CC=CC=C2)=C1\C=N\O,-1.18
n1c(N)nc(N)c(Cc2cc(OCC)c(C(=O)C)c(OCC)c2)c1,2.04
CC(O)C(=O)NC1=C(I)C(C(=O)NC(CO)CO)=C(I)C(C(=O)NC(CO)CO)=C1I,-2.42
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCCO)c1I,-1.86
Ic1c(N(C)C(=O)C)c(I)c(C(=O)NCC(O)CO)c(I)c1C(=O)NCC(O)CO,-2.06
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)N(C)CC(CO)O)I)C(=O)NCC(CO)O)I,-2.06
CCC1CCC(Cc2ccc(Cl)cc2)C1(O)Cn3cncn3,3.71
[CH3:13][C:12]1([CH3:14])[CH2:11][CH2:10][C@H:9]([CH2:8][C:7]2=[CH:1][CH:2]=[C:3]([Cl:4])[CH:5]=[CH:6]2)[C@@:15]1([OH:16])[CH2:17][N:18]1[CH:22]=[N:21][CH:20]=[N:19]1,3.93
CN(C)C(CSS(=O)(=O)c1ccccc1)CSS(=O)(=O)c1ccccc1,3.36
CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4,0.98
CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1,0.98
CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@@H](CO)C1=CC=CC=C1,1.24
[CH3:5][N:4]1[C@H:3]2[CH2:6][C@H:7]([CH2:22][C@@H:21]1[C@H:20]1[O:1][C@@H:2]21)[O:8][C:9](=[O:10])[C@@H:11]([CH2:18][OH:19])[C:12]1=[CH:16][CH:17]=[CH:15][CH:14]=[CH:13]1,0.98
CN1C2CC(CC1C1OC21)OC(=O)C(CO)C1=CC=CC=C1,0.98
COC(=O)C1C2CCC(C[C@@H]1OC(=O)C1=CC=CC=C1)N2C,2.3
COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1)[N@@]2C,2.3
COC(=O)C1C2CCC(CC1OC(=O)C1=CC=CC=C1)N2C,2.3
CC(=C[C@@H]1[C@H](C1(C)C)C(=O)OCC2=CC=CC=C2[N+](=O)[O-])C,5.2
CC1(C)C(C=C(C)C)C1C(=O)OCc2cc(N(=O)(=O))ccc2,5.2
CC1(COC2=CC(=CC=C2)C2SC(=O)NC2=O)CCCCC1,4.0
CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,2.5
c1ccccc1COc2c(OC)cc(CCN)cc2OC,2.4
CN(c1c(I)c(c(I)c(c1I)C(=O)NCC(O)CO)C(=O)NCC(O)CO)C(=O)CO,-2.79
C[C@H](O)C(=O)Nc1c(I)c(c(I)c(c1I)C(=O)NC(CO)CO)C(=O)NC(CO)CO,-2.42
NC(=O)NCCCCCCN1N=C(C=CC1=O)c1ccccc1,1.82
OCCNC(=O)c1c(I)c(N(CC(O)CO)C(=O)C(O)CO)c(I)c(C(=O)NCO)c1I,-2.65
CCOc2cc(Cc1cnc(N)nc1N)cc(OC)c2C(C)=C,2.65
CCOc2cc(Cc1cnc(N)nc1N)cc(OC)c2CC=C,2.66
n1c(N)nc(N)c(Cc2cc(OC)c(C=CC)c(OCC)c2)c1,2.65
CCOC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1\C=C\C,2.65
COC1=CC(CC2=C(N)N=C(N)N=C2)=CC=C1OC1CCCC1,2.65
CN(C)C(=O)NCCCCN1N=C(C=CC1=O)c1ccccc1,1.58
CCNC(=O)NCCCCN1N=C(C=CC1=O)c1ccccc1,1.83
CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1,2.03
O=C1[C@@H](CSCC2=CC=CC=C2)NC(=S)N1C1CCCCC1,4.58
CC(C)(C)C(COc1ccc(cc1)S(=O)(=O)C)OC(=O)n2ccnc2,2.59
CC(C)=C[C@@H]1[C@@H](C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C,2.9
CC(C)=CC1C(C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C,2.9
C1=CN=CN1C(=O)OC(C(C)(C)C)COc2ccc(OC)cc2,3.46
C1=CN=CN1C(=S)OC(C(C)(C)C)COc2ccc(OC)cc2,4.31
C1=CN=CN1C(=O)OC(C(C)(C)C)COc2ccc(SC)cc2,4.03
CC1=CC=C(OCC(OC(=O)N2C=CN=C2)C(C)(C)C)C=C1,4.06
C1=CN=CN1C(=S)OC(C(C)(C)C)COc2ccc(C)cc2,4.66
CC1=CC=C(OCC(C(=O)N2C=CN=C2)C(C)(C)C)C=C1,4.06
CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1,2.5
CC(=O)NC(CCCNC(=O)N(CCCl)N=O)C(=O)NCc1ccccc1,1.33
C[C@H](OC1=CC=C(Cl)C=C1C)C(=O)NC1CCCCCC1,5.45
CCc1cccc(CC)c1N(COCC=CC)C(=O)CCl,3.51
CCC\C(=N/OCC=C)C1=C(CC(C)(C)C(C(=O)OC)C1=O)O[Na],-0.2
CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1,2.4
CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O,2.4
CC(C)(C)NCC(O)COC1=CC=CC2=C1CCCC2=O,2.4
c1ccccc1C(=O)OCC(=O)N(CC(C)C)CC(C)C,3.8
CCC(=O)OC1(C[C@@H](N(C[C@H]1C)C)C)C2=CC=CC=C2,3.13
c1ccccc1C2(OC(=O)CC)C(C)CN(C)C(C)C2,3.13
CCC(=O)OC1(CCN(C)C(C)C1C)c2ccccc2,3.13
CC[C@@H]1CN(C)CC[C@]1(OC(=O)CC)C1=CC=CC=C1,3.61
CN1CC(CC)C(OC(=O)CC)(c2ccccc2)CC1,3.61
[CH3:1][CH2:2][CH2:3][CH2:4][C@H:5]([CH2:6][CH3:7])[CH2:8][N:9]1[C:10](=[O:11])[C@H:12]2[C@H:13]3[CH2:14][C@H:15]([CH:16]=[CH:17]3)[C@H:18]2[C:19]1=[O:20],3.7
CCC(CN1C(=O)C2C(C3CC2C=C3)C1=O)CCCC,3.7
CCCCC(=CC1=CC=CC=C1)C(=O)NC(C)CC,4.07
CCCC/C(=C\C1=CC=CC=C1)/C(=O)NC(C)CC,4.07
CCCC\C(=C\C(=O)NC(C)CC)C1=CC=CC=C1,4.07
CN(N=O)C(=O)NCCCCC(NC(=O)C)C(=O)NCc1ccccc1,1.18
CCOC(=O)C(NC(=O)CCCCSC1=C2N=CNC2=NC=N1)C(C)C,1.89
CCCOC(=O)C1=C(NC(=O)C2CCN(CC2)S(C)(=O)=O)SC(C(N)=O)=C1C,3.9
c1ccccc1C(=O)OCC(=O)N(CCCC)CCCC,3.91
S=C=NCCCCCCCCCCc1ccccc1,6.82
[CH3:19][O:18][C:17]1=[C:14]([O:15][CH3:16])[C:13](=[CH:26][C:21](=[CH:20]1)[S:22]([NH2:25])(=[O:23])=[O:24])[C:11](=[O:12])[NH:10][CH2:9][C@H:8]1[CH2:7][CH2:6][CH2:5][N:4]1[CH2:3][CH:2]=[CH2:1],1.47
CC(C)CC(N(C)C)C1(CCC1)C1=CC=C(Cl)C=C1,5.2
CCOC(=O)C(C)(C)N(CCC(C)C)S(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O,4.75
COc1ccc(S(=O)(=O)CC)cc1C(=O)NCC2CN(CC)CC2,1.31
[CH3:1][CH2:2][N:3]1[CH2:4][CH2:5][CH2:6][C@@H:7]1[CH2:8][NH:9][C:10](=[O:11])[C:12]1=[C:22]([O:23][CH3:24])[CH:21]=[CH:20][C:14](=[CH:13]1)[S:15](=[O:16])(=[O:17])[CH2:18][CH3:19],1.06
COc1ccc(cc1C(=O)NCC1CCCN1CC)S(=O)(=O)CC,1.06
CCCCOc1ccccc1NC(=O)OCCN1CCOCC1,3.25
CCCCOc1ccc(cc1)NC(=O)OCCN1CCOCC1,3.35
CCCCOc1cccc(c1)NC(=O)OCCN1CCOCC1,3.62
CCOCc1ccccc1NC(=O)OCCN2CCCCC2,2.72
COc1ccccc1NC(=O)OC2CCCCC2CN(C)C,3.55
CC(C)(C)NCC(O)COc1cccc2CN(CCc12)C=O,1.3
CCCOC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCC2.[Cl-],4.23
CCCOC1=CC=C(C=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-],4.2
CCCOC1=CC=CC(=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-],4.48
c1ccc(CN2CCCCC2)cc1OCCCNC(=O)C,2.15
CCCN1CCCC[C@@H]1C(=O)NC1=C(C)C=CC=C1C,2.9
CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C,2.9
CCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,2.9
CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC,4.5
CCCOCCN(C(=O)CCl)c1c(CC)cccc1CC,4.08
[H][C@]1([C@@H](C)O)C(=O)N2C(C(O)=O)=C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)[C@H](C)[C@]12[H],-0.6
COc1cc(cc(c1OC)C(=O)NCC1CCCN1CC=C)S(N)(=O)=O,1.47
CCC1=CC=CC(CC)=C1N(COC\C=C\C)C(=O)CCl,3.51
CC(C)OC(=O)CC(CSC1=CC=CC=C1)C(=O)OC(C)C,3.95
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C1=CC=CC=C1O,4.01
CC1=CC2=C(C=C1C(=O)C)C(CCC2(C)C)(C)C,4.8
CC(=O)C1=C2CCC(C)(C)C2=CC(=C1)C(C)(C)C,5.9
[Br-].C[N+]1(C)C2CCC1CC(C2)OC(=O)C(O)C1=CC=CC=C1,3.421
C1COCCN1C(=O)COc2ccc(N3C(C)(C)N=C(N)N=C3N)cc2,-1.18
n1c(N)nc(N)c(Cc2cc(N(C)C)c(OC)c(N(C)C(=O)C)c2)c1,1.01
CC(C)N(C(C)C)C(=O)CSC1=NN=C(NCC2=CC=CC=C2)S1,4.09
CC(C)(C)C(=O)OCN1C=Nc2[n][n](COC(=O)C(C)(C)C)cc2C1=O,2.34
CC(C)(C)C(=O)OC[n]1[n]cc2c1N=CN(COC(=O)C(C)(C)C)C2=O,2.5
n1c(N)nc(N)c(Cc2cc(OCC)c(C(O)(C)C)c(OC)c2)c1,2.11
n1c(N)nc(N)c(Cc2c(C)cc(OC)c(OCCCC)c2)c1,2.78
CCOC(=O)C1=C(C)C(C(=O)OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)=C(C)N1,3.35
CCCCNC1=CC=CC=C1C(=O)OCC(=O)N[C@@H]1CCS(=O)(=O)C1,4.09
CCCC(=O)OCOc1ccccc1C(=O)NCN2CCOCC2,1.34
c1ccc2CC(C)(C)Oc2c1OC(=O)N(C)SN(C)C(=O)CCC,3.8
c1ccc2CC(C)(C)Oc2c1OC(=O)N(C)SN(C)C(=O)C(C)C,3.6
OC(CNCc1ccccc1)CON=C(C2CC2)C3CC3,2.08
N1C(=O)C(CCCCCCC)(c2ccncc2)CCC1=O,3.44
[CH3:9][CH2:8][C:7]1=[CH:6][CH:5]=[CH:4][C:3]([CH2:2][CH3:1])=[C:10]1[N:11]([CH2:16][O:17][CH2:18]\[CH:19]=[CH:20]/[CH3:21])[C:12](=[O:13])[CH2:14][Cl:15],3.51
CCCCCCCCCC(=O)OC1=CC=CC(=C1)C(=O)O[Na],2.01
[CH3:21][CH:20]([CH3:22])[O:19][C:17](=[O:18])[CH2:16][C@H:9]([CH2:8][S:7][C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]1)[C:10](=[O:11])[O:12][CH:13]([CH3:14])[CH3:15],3.95
CC(C)CC(NC(=O)CN)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O,-4.1
CC(C)OC(=O)C1(CCCCC1)S(=O)(=O)c2ccc(C)cc2,3.21
CN(SN(CCC(=O)OCC)Cc1ccccc1)C(=O)O/N=C(/C)\SC,3.43
[CH3:26][CH2:25][O:24][C:22](=[O:23])[CH2:21][CH2:20][N:8]([CH2:7][C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]1)[S:9][N:10]([CH3:11])[C:12](=[O:13])[O:14]\[N:15]=[C:16](/[CH3:17])[S:18][CH3:19],3.43
CCOC(=O)CCN(CC1=CC=CC=C1)SN(C)C(=O)ON=C(C)SC,3.43
CCC(C)C(NC(=O)C(N)CC1=CC=CC=C1)C(=O)NCC(O)=O,0.34
CC(C)CC(NC(=O)CNC(=O)C(N)CC1=CC=CC=C1)C(O)=O,0.6
CC(C)CC(NC(=O)CN)C(=O)NC(CC1=CC=CC=C1)C(O)=O,-4.6
CC(C)CC(N)C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(O)=O,-4.65
CC(C)CC(NC(C)=O)C(=O)NC(CC1=CC=C(O)C=C1)C(N)=O,-1.94
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C,0.32
CC(C)C(N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C)C(O)=O,0.06
CC(C)C(NC(=O)C(N)Cc1ccccc1)C(=O)NC(C)C(O)=O,-2.19
CC(C)C(NC(=O)C([NH3+])CC1=CC=CC=C1)C(=O)NC(C)C([O-])=O,-2.19
CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(NC(C)=O)C(C)C,0.66
CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2,1.6
CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1,1.6
C1CCN(CC1)C1(CCCCC1)C1=CC=CC=C1,4.69
O=C(OCCCCCC(C)C)COc(c(cc(c1)Cl)C)c1,6.7
CC(=O)NC(CCCNC(=O)NCCCl)C(=O)NCc1ccccc1,0.34
OC(=O)c1cc2OCCOCCOCCOCCOCCOc2cc1,-0.28
[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3,1.8
CC(C(O)=O)c1ccc(cc1)N3CC2CCCCC2C3=O,3.15
c1ccccc1c(c2)ccc(c2)C(=O)CC(C)CC(=O)O,3.82
COc1cc([n]c(N=C(O)NS(=O)(=O)Nc2ccccc2C(=O)C2CC2)[n]1)OC,2.05
CN1CC[C@]23[C@@H]4OC5=C2C(C[C@H]1[C@H]3CCC4=O)=CC=C5O,0.9
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O,1.06
CN1CCC23C4OC5=C(O)C=CC(CC1C2CCC4=O)=C35,0.89
CN(C)C(=O)OCc1ccc(OCc2ccccc2)cc1,3.27
CC(C)(C)C1=CC=C(C=C1)C(=O)C1=CN(CC(O)=O)C=C1,2.6
c1cc(C(C)C(=O)O)ccc1N2C(=O)C(CCCC3)=C3C2,3.07
CCCN(C)C(=O)c1cc(ccc1)Oc1ccccc1,3.44
Cc1ccccc1C(=O)Nc1cc(ccc1)OC(C)C,3.66
COC1=CC(OC)=NC(\N=C(/O)NS(=O)(=O)NC2=C(C=CC=C2)C(=O)C2CC2)=N1,2.05
COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)NC2=CC=CC=C2C(=O)C2CC2)=N1,2.05
[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[C:6](=[O:7])[C@@H:8]([CH3:9])[O:10][C:11]1=[CH:12][CH:13]=[CH:14][C:15]2=[C:20]1[CH:19]=[CH:18][CH:17]=[CH:16]2,3.36
OCC1OC(C(O)C1O)n3cnc4c(NCc2ccccc2)ncnc34,1.23
C1=CC2=NN(C3CCCC3)N=C2C=C1NS(=O)(=O)c4ccc(N)cc4,2.48
Cc1c(Cc2cc(ccc2OC)OC)c[n]c2[n]c(N)[n]c(N)c12,2.13
n1c(N)nc(N)c(Cc2cc(OC)c(n3cccc3)c(OC)c2)c1,1.78
N#Cc1cc([n][n]c1NCCN1CCOCC1)-c1ccccc1,1.89
CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N,2.4
C1CN1[P+](N2CC2)(N(C3=CC=CC=C3)/N=C\C4=CC=CC=C4)[O-],0.56
O=P(N(\N=C\C1=CC=CC=C1)C1=CC=CC=C1)(N1CC1)N1CC1,0.56
c1ccccc1C=NN(c4ccccc4)P(=O)(N2CC2)N3CC3,0.56
[H:20][C@@:19]12[O:21][C:22]3=[C:1]([OH:2])[CH:3]=[CH:4][C:5]4=[C:13]3[C@:12]11[CH2:11][CH2:10][N:8]([CH3:9])[C@@H:7]([CH2:6]4)[C@@H:14]1[CH2:15][CH2:16][C:17]2=[O:18],0.89
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O,0.87
CN1CC[C@]23C4OC5=C(O)C=CC(CC1[C@@H]2C=C[C@@H]4O)=C35,0.89
COC1=CC=C2CC3NCCC45C(OC1=C24)C(O)C=CC35,0.69
CC1(C)CC\C(=C/C2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1,3.29
CC1(C)CCC(=Cc2ccc(Cl)cc2)C1(O)C[n]1c[n]c[n]1,3.29
CCOC(=O)C1=C(C)NC(=O)C[C@@H]1C1=CC(OC)=C(OC)C=C1Br,3.93
CN(C)CCOC(C1=CC=CC=C1)C1=CC=C(Br)C=C1,4.0
C1=CC=C(C=C1)OCCOC(=O)[C@H](CC2=CC(=C(C=C2)O)O)N,1.51
c1c(O)c(O)ccc1CC(N)C(=O)OCCOc2ccccc2,1.51
C1=CC=C(C=C1)CCOC(=O)[C@H](CC2=CC(=C(C=C2)O)O)N,1.76
c1c(O)c(O)ccc1CC(N)C(=O)OCCc2ccccc2,1.76
CCNC(=O)COC(=O)Cc1ccc2cc(OC)ccc2c1,2.65
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O,0.83
CN1CCC23C4OC5=C2C(CC1C3(O)CCC4=O)=CC=C5O,0.83
COc1ccc2cc(CC(=O)OCC(=O)N(C)C)ccc2c1,2.23
[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][N:7]([C:16](=[O:17])[C:18]1=[CH:22][CH:21]=[CH:20][O:19]1)[C:8]1=[C:14]([CH3:15])[CH:13]=[CH:12][CH:11]=[C:9]1[CH3:10],2.61
Cc1ccc(cc1)C(=O)OCCCn2ccc(=O)c(O)c2C,1.79
[CH3:1][O:2][C:3]1=[CH:8][CH:7]=[C:6]([CH:5]=[CH:4]1)[CH:9]([C@H:10]([CH3:11])[N:12](=[O:13])=[O:14])[C:15]1=[CH:22][CH:21]=[C:18]([O:19][CH3:20])[CH:17]=[CH:16]1,3.87
COc1ccc(cc1)C(C(C)N(=O)=O)c2ccc(OC)cc2,3.87
COC(=O)C(C)N(c1c(C)cccc1C)C(=O)c1ccco1,2.61
COc1ccc2C[C@H]3NCC[C@@]45[C@@H](Oc1c42)[C@@H](O)C=C[C@H]53,0.69
COC1=CC=C2C[C@H]3NCC[C@@]45[C@@H](OC1=C24)[C@H](O)C=C[C@@H]35,0.69
CO\N=C(\C)C1=CC=CC(OC2=NC(OC)=CC(OC)=N2)=C1C(=O)OC,2.7
CO\N=C(/C)C1=C(C(=O)OC)C(OC2=NC(OC)=CC(OC)=N2)=CC=C1,2.84
CC(=NOC)c1cccc(Oc2[n]c(cc([n]2)OC)OC)c1C(=O)OC,2.84
CN(C)CCCN1c2cc(Cl)ccc2Sc2ccc(O)cc12,4.63
CN(C)CCCN1C2=CC=CC=C2[S@@](=O)C3=C1C=C(C=C3)Cl,2.32
c1cc2N(CCCN(C)C)c3cc(Cl)ccc3S(=O)c2cc1,2.32
CCOC(=O)C1=C(N2CCOCC2)C(=CN1)C1=CC=C(Cl)C=C1,3.9
c1cc2c(OC(=O)C)c(OC)c(OC)c(OC(=O)C)c2cc1OC,2.39
c1cc2c(OC(=O)C)c(OC)c(OC)c(OC(=O)C)c2c(OC)c1,2.43
c1cc2c(OC(=O)C)c(OC)c(OC)c(OC(=O)C)c2cc1C,2.86
COc2ccc1cc(ccc1c2)C(C)C(=O)OCOC(C)=O,3.4
CCCc1c2OC(=CC(=O)c2cc2CCCCc12)C(O)=O,4.2
CCC(=O)C(CS(=O)(=O)c1ccccc1)c2ccccc2,1.82
CC(O)(C)C(c1ccc(c2ccccc2)cc1)C(=O)O,3.25
NC1=NC(SCC2=CC=C(C=C2)N(=O)=O)=C2NN=C(C3OC(CO)C(O)C3O)C2=N1,0.44
N1=NN(Cc2ccccc2)N=C1Oc(c3)ccc(c3)NC(=O)N(C)C,2.25
CN(C)C(=O)Nc1ccc(cc1)Oc1[n][n][n][n]1Cc1ccccc1,1.7
n1c(N)nc2ncc(CNc3cc(C(=O)C)ccc3)c(C)c2c1N,1.46
n1c(N)nc2ncc(CNc3ccc(C(=O)C)cc3)c(C)c2c1N,1.45
Cc1cc(ccc1N=Nc1ccc(cc1Cl)[N+]([O-])=O)N(CCO)CCO,4.3
CNC1=CC=C2C=C3C=CC(=CC3=NC2=C1CO)N(C)S(C)(=O)=O,1.56
CC1=C(C=CC(=C1)N(CCO)CCO)\N=N\C1=C(Cl)C=C(C=C1)[N+]([O-])=O,4.3
COC1=CC=C2NC(=NC2=C1)[S@](=O)CC1=NC=C(C)C(OC)=C1C,2.23
Cc1c[n]c(CS(=O)c2[nH]c3ccc(cc3[n]2)OC)c(C)c1OC,2.23
OC(=O)CCCCCON=C(c1ccccc1)c2ccncn2,2.66
OC(=O)CCCCCO\N=C(\C1=CC=CC=C1)C1=CC=NC=N1,2.66
OC(=O)CCCCCON=C(c1ccccc1)c2cncnc2,2.91
OC(=O)CCCCCO\N=C(\C1=CC=CC=C1)C1=CN=CN=C1,2.91
OC(=O)CCCCCON=C(c1ccccc1)c2ncccn2,2.25
OC(=O)CCCCCO\N=C(\C1=CC=CC=C1)C1=NC=CC=N1,2.25
C1=CN=CN1C(=O)OC(C(C)(C)C)COc2ccc(C#N)cc2,3.15
[Cl-].CN1C=C[N+](COC(C)(C)C#CC2=CC=CC=C2)=C1\C=N\O,-0.05
[Cl-].CC(COC[N+]1=C(\C=N\O)N(C)C=C1)C#CC1=CC=CC=C1,-0.05
CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1,3.3
CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1,2.9
OCCCNC(=O)C1=CN(CCO)C(=O)C=C1NC1=CC=C(I)C=C1F,1.7
C1=CN=CN1C(=O)OC(C(C)(C)C)COc2ccc(C(F)(F)F)cc2,4.15
CN1CCN(CC1)c1c(F)c2c(cc1F)C(=O)C(=CN2CC)C(O)=O,0.3
CCN1C=C(C([O-])=O)C(=O)C2=C1C(F)=C(N1CC[NH2+][C@@H](C)C1)C(F)=C2,-0.8
CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N3CCNC(C)C3)C(F)=C12,-0.3
CCOC(=O)C(C(=O)C1=C(C=C(C=C1)Cl)OCC=C)C(=O)OCC,2.74
CC1(C)CC\C(=C\C2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1,3.29
CCCN1C(=O)c2[nH]c([n]c2N(CCC)C1=O)-c1ccc(Cl)cc1N,4.02
COC1=CC(=CC=C1OC(F)F)[C@H]1NC(=O)NC(C)=C1C(=O)OC(C)C,3.75
CCOC(=O)C1=C(NC(=O)CSC2=NN=C(C)S2)SC2=C1CCCCC2,5.03
[Cl-].CN1C=C[N+](COCC2CCCC3=CC=CC=C23)=C1\C=N\O,0.07
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N2C=CN=C2[N+](=O)[O-])OC(=O)C)OC(=O)C)OC(=O)C,0.52
O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1N2C(N(=O)=O)=NC=C2,0.52
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](S1)N2C=CN=C2[N+](=O)[O-])OC(=O)C)OC(=O)C)OC(=O)C,0.63
S1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1N2C(N(=O)=O)=NC=C2,0.63
CN(C)CCC(c1ccccc1)c1ccccc1,4.31
C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1,4.1
CC(C)=CC2C(C(=O)OCc1cccc(I)c1)C2(C)C,6.61
[Cl-].CCN1C=C[N+](CCCN(CC2=CC=CC=C2)S(=O)(=O)C(F)(F)F)=C1\C=N\O,0.35
CC1C(SC(=O)N1C(=O)NC1CCCCC1)C1=CC=C(Cl)C=C1,2.53
C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C,2.11
c1ccccc1C(O)CS(=O)(=O)c2cc(OC)c(OC)c(OC)c2,1.65
COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C,2.8
CCCCOC(=O)CC1=CC2=C(C=C1)C=C(OC)C=C2,4.75
COC1=CC2=C(C=C1)C=C(CC(=O)OCC(C)C)C=C2,4.71
CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC,0.6
CC(C)N\C(NS(=O)(=O)C1=CN=CC=C1NCC1=CC=CC=C1)=N/C#N,1.36
CC(C)NC(NS(=O)(=O)c1cnccc1NCc2ccccc2)=NC#N,1.36
CC(C)N\C(NS(=O)(=O)C1=CN=CC=C1NC1=CC=CC=C1C)=N/C#N,1.67
C[C@H]1CCCC[C@@H]1NC(=O)COC1=NC=NC2=CC=CC=C12,3.11
[Cl-].CN1C=C[N+](CCCCCOC(=O)C2=CC=CC=C2O)=C1\C=N\O,-0.18
CC(C)N\C(NS(=O)(=O)C1=CN=CC=C1NC1=CC=C(C)C=C1)=N/C#N,1.91
c1cc(N(=O)=O)ccc1CNC(CC)=C(C#N)C(=O)OCCOCC,2.64
CCN(CC)C(=O)[C@H](C)OC1=CC=CC2=CC=CC=C12,3.36
CC(Oc1cccc2ccccc21)C(=O)N(CC)CC,3.36
CN(C)(=O)CCC(c1ccccc1)c2ccccc2,1.1
CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1,-0.39
CN(C)C(=O)N1CCN(CC2=CC=NC(NC3=NC=C(S3)C#N)=C2)CC1,2.74
CNC(=O)N1CCN(CC2=CC=NC(NC3=NC=C(S3)C#N)=C2C)CC1,3.27
COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC(=C2)CNS(=O)(=O)C)C(=O)OC)OC,1.39
CCOC(=O)OC(C)C2=CCSC3C(NC(=O)C(=NOC)c1csc(N)n1)C(=O)N23,0.96
CCOC(=O)OC(C)C1=CCSC2C(NC(=O)C(=N\OC)\C3=CSC(N)=N3)C(=O)N12,0.96
NCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC1=CN=CN1)C(O)=O,-0.92
CCN1C(NC[C@@H](O)C2=CC=CC=C2)=NC2=C1C(=O)N(C)C(=O)N2C,3.24
NC(=O)c1cc(nnc1NCCN2CCOCC2)c3ccccc3,1.86
CCCN1C2=C(N=C(N2)C2=CC=CC=C2N)C(=O)N(CCC)C1=O,3.54
CCCN1C2=C(NC(=N2)C2=CC=CC=C2N)C(=O)N(CCC)C1=O,3.54
CCCc2nc(NC(=O)c1ccccc1)nc(n2)N3CCOCC3,1.61
O=C1N=C(NC(=O)C)C=CN1C2OC(COC(=O)C)C(OC(=O)C)C2OC(=O)C,-0.16
O=C(NC(C(=O)N1C(C(=O)O)C(S2)(C)C)C12)C(NS(=O)(=O)C)c(cccc3)c3,0.95
CCOCCOC(=O)C(\C#N)=C(\CC)NCC1=CC=C(C=C1)[N+]([O-])=O,2.64
CCOCCOC(=O)C(\C#N)=C(/CC)NCC1=CC=C(C=C1)[N+]([O-])=O,2.64
CC(C)NC(NS(=O)(=O)c1cnccc1Nc2ccccc2C)=NC#N,1.67
CC(C)NC(NS(=O)(=O)c1cnccc1Nc2ccc(C)cc2)=NC#N,1.91
FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1,3.78
C[C@H](OC1=CC=CC=C1)C(=O)N[C@@H]1[C@@H]2SC(C)(C)[C@H](N2C1=O)C(O)=O,2.28
CC1(C)SC2C(NC(=O)CCOC3=CC=CC=C3)C(=O)N2C1C(O)=O,2.28
CCN1C=C(C(=O)OCOC(=O)C(C)C)C(=O)C2=C1N=C(C)C=C2,2.17
CCCC(=O)OCOC(=O)C1=CN(CC)C2=C(C=CC(C)=N2)C1=O,2.2
CCCC1=C([C@@H](NC(=O)N1)C1=CC=C2OCOC2=C1)C(=O)OCC,3.59
CCN(CC)C(=O)c1ccc(cc1)S(=O)(=O)c1ccc(N)cc1,1.44
OCCN(CCO)C1=CC=CC(NC(=O)C2=CC=CC=C2)=C1,1.54
N(OC)(C)C(=O)Nc1ccc(OCCc2ccccc2)cc1,4.5
COC(=O)C1=C(N2CCOCC2)C(=CN1)C1=CC=CC=C1C,2.8
CCN(CC1=CC=NC=C1)C(=O)C(CO)C1=CC=CC=C1,1.3
CN(C)C(=O)Nc1cc(ccc1)OCCc1ccccc1,3.39
CN(C)C(=O)Nc1cc(CCc2ccccc2)ccc1,3.21
O=C(c(ccc(N(C)C)c1)c1)c(ccc(N(C)C)c2)c2,3.87
CN(\C(O)=N\C(C)(C)C1=CC=CC=C1)C1=CC=CC=C1,3.01
CN(C(O)=NC(C)(C)c1ccccc1)c1ccccc1,3.01
[CH3:14][N:13]([C:11](=[O:12])[NH:10][C:7]([CH3:8])([CH3:9])[C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]1)[C:15]1=[CH:20][CH:19]=[CH:18][CH:17]=[CH:16]1,3.01
n4cc5ccccc5n4C13CC2CC(C3)CC(C2)C1,4.33
C1CNC(C)CN1c2c(F)cc3C(=O)C(C(=O)O)=CN(CC)c3c2,0.34
FC(F)(F)COC1=CC(C(=O)NC[C@H]2CCCCN2)=C(OCC(F)(F)F)C=C1,4.64
[F:14][C:13]([F:15])([F:16])[CH2:12][O:11][C:10]1=[CH:17][C:18]([C:19](=[O:20])[NH:21][CH2:22][C@@H:23]2[CH2:24][CH2:25][CH2:26][CH2:27][NH:28]2)=[C:7]([O:6][CH2:5][C:2]([F:1])([F:3])[F:4])[CH:8]=[CH:9]1,3.78
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CCOC3=CC=CC=C3)C(=O)O)C,2.28
CC(Oc1ccccc1)C(=O)N[C@H]1[C@H]2SC(C)(C)[C@H](C(O)=O)N2C1=O,2.2
CC(C)N\C(NS(=O)(=O)C1=CN=CC=C1NC1=CC=CC(C)=C1)=N/C#N,1.86
COC1=CC=CC(OC)=C1C(=O)NC1C2SC(C)(C)C(N2C1=O)C(O)=O,1.22
CC(C)NC(NS(=O)(=O)c1cnccc1Nc2cccc(C)c2)=NC#N,1.86
c1c(NC(=O)C)cccc1OCc2cc(NC(=N)NC(=N)N)ccc2,1.82
n1c(N)nc2ncc(CNc3ccccc3OCC)c(C)c2c1N,2.07
n1c(N)nc2ncc(CNc3cc(C)ccc3C)c(C)c2c1N,2.29
n1c(N)nc2ncc(CNc3cc(C)cc(C)c3)c(C)c2c1N,2.11
N1=CNC=C1CCSC2=NC=C(c3cc(CCC)ccc3)N2,3.7
CCCC1=CC=C(C=C1)C1=CN=C(N1)SCCC1=CN=CN1,4.09
N1=CNC=C1CCSC2=NC=C(c3ccc(CCC)cc3)N2,4.09
CCCOC1=CC=CC(=C1)C1=CNC(SCCC2=CNC=N2)=N1,3.7
CCCOC1=CC=CC(=C1)C1=CN=C(N1)SCCC1=CNC=N1,3.7
CC1=CC2=C(C=C1C)N(C[C@@H](O)[C@@H](O)[C@@H](O)CO)C1=NC(=O)NC(=O)C1=N2,-1.46
CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1,-1.46
CC1=C(C)C=C2N(CC(O)C(O)C(O)CO)C3=NC(=O)NC(=O)C3=NC2=C1,-1.46
C[C@H](CN1C2=CC=CC=C2SC2=C1C=CC=C2)N(C)C,4.81
Cl.CN(C)CCCN1c2ccccc2Sc2ccccc12,2.94
CN(C)(=O)CCCN2c1ccccc1Sc3ccccc23,1.9
c1cc2Sc3ccccc3N(=O)(CCCN(C)C)c2cc1,1.9
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OC)C=CC=C1OC)C(O)=O,1.22
COC1=CC=CC(OC)=C1C(=O)N[C@@H]1[C@@H]2SC(C)(C)[C@H](N2C1=O)C(O)=O,1.3
CCOCCN1C(=NC2=CC=CC=C12)N1CCCN(C)CC1,2.6
CC(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)N,0.12
CC(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)N,0.14
Fc1c(F)c(F)c(F)cc1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,3.44
C=CCN1C(=O)C2=CC=CC=C2N=C1SCC1=CC=CC=C1,5.11
CC(=O)OCN1C(=O)C(c2ccccc2)(c3ccccc3)NC1=O,2.23
n1c(c2ccc(OC)cc2)c(c3ccc(OC)cc3)ncc1,3.42
n1c(c2ccccc2)c(c3ccccc3)nc(OCC)c1,4.73
N(C1=CC=CC=C1)C1=CC=C(NC2=CC=CC=C2)C=C1,4.93
n1c(c2ccccc2)c(CC)ncc1c3ccccc3,4.66
n1c(c2ccc(C)cc2)c(c3ccc(C)cc3)ncc1,4.1
c1c(I)cc2C(c3ccccc3F)=NCC(=O)N(CC(O)CO)c2c1,1.81
FC(F)C(F)(F)COCC1=CC(=CC=C1)C(=O)N1CC[C@H](N2N=CC=C12)C(F)(F)F,4.27
CC1=CC=CC(C)=C1NC(=O)CSC1=NN=NN1C1=CC=C(OC(F)(F)F)C=C1,4.82
CNC(=O)NCCCCC(NC(=O)C)C(=O)NCc1ccccc1,0.06
COC(=O)C1=C2N=C(C=C(N2N=C1)C(F)(F)F)C1=CC(OC)=C(OC)C(OC)=C1,4.08
c1cc(F)ccc1C(O)(c2ccc(F)cc2)C(C)N3C=NC=C3,3.13
CCOC(=O)[C@@H](C)Oc1ccc(cc1)Oc1[n]c2ccc(Cl)cc2o1,4.58
[H:19][C@@:17]([CH3:18])([O:16][C:15]1=[CH:25][CH:26]=[C:12]([O:11][C:10]2=[N:9][C:8]3=[C:2]([O:1]2)[CH:3]=[C:4]([Cl:5])[CH:6]=[CH:7]3)[CH:13]=[CH:14]1)[C:20](=[O:21])[O:22][CH2:23][CH3:24],4.58
CCOC(=O)C(C)OC1=CC=C(OC2=NC3=C(S2)C=C(Cl)C=C3)C=C1,4.58
CC1=CC=C(NC(=O)CSC2=NN=C(CC3=CC=CC=C3)O2)C=C1Cl,4.85
c1c(Cl)cc2C(c3ccccc3F)=NCC(=O)N(CC(O)CO)c2c1,1.51
C1=CC2=NN(C3CCCC3)N=C2C=C1NC(=O)c4cc(Cl)c(Cl)cc4,5.32
Clc1ccc(Cl)cc1SCC(=O)NC2C(=O)N3C(C(=O)O)=C(COC(=O)C)CSC23,1.66
CC1=C(CC2=NNC(=S)N2C2=CC=CC=C2)C2=CC=CC=C2N1,2.55
[OH:25][CH2:24][CH2:23][N:18]([CH2:19][CH2:20][C:21]#[N:22])[C:17]1=[CH:26][CH:27]=[C:14]([CH:15]=[CH:16]1)\[N:13]=[N:12]/[C:11]1=[N:10][C:9]2=[C:1]([S:28]1)[CH:2]=[C:3]([CH:7]=[CH:8]2)[N:4](=[O:5])=[O:6],4.08
c1c(C(C)C)cccc1C2C(=O)c3ccccc3C2=O,4.43
c1cc(C(C)C)ccc1C2C(=O)c3ccccc3C2=O,4.43
CCOC1=CC(C=C2C(=O)N(C)C(=S)N(C)C2=O)=CC(I)=C1OCC#C,3.72
CC1=CC=C(NC(=O)CSC2=NN=C(N2CC=C)C2=CC=CS2)C=C1F,4.48
C[C@H](SC1=NN2C(=N1)N=C(C)C=C2C)C(=O)NCC(=O)NC1=CC=C(F)C(F)=C1F,2.18
OC(=O)CCCCO\N=C(\C1=CN=CC=C1)C1=CC(=CC=C1)C(F)(F)F,4.3
CC(C)OC(=O)C(=C\C1=CC=CC=C1)\S(=O)(=O)C1=CC=C(Cl)C=C1,4.18
CC(C)OC(=O)C(=C/C1=CC=CC=C1)\S(=O)(=O)C1=CC=C(Cl)C=C1,4.18
CC(C)OC(=O)C(=Cc1ccccc1)S(=O)(=O)c2ccc(Cl)cc2,4.18
C1=CC2=NN(C3CCCC3)N=C2C=C1NC(=O)c4ccc(Cl)cc4,4.11
CC1=CC=C(C=C1)N1[C@H]2CS(=O)(=O)C[C@H]2N(C1=O)C1=CC=CC(Cl)=C1,3.56
FC1=C(COC(=O)C2=CC(=CC=C2)S(=O)(=O)N2CCCC2)C(Cl)=CC=C1,4.22
c1cc(OC)ccc1C(O)(CN2C=NC=C2)c3ccc(Br)cc3,4.02
c1cc(Br)ccc1C(O)(CN2C=NC=C2)c3ccc(C)cc3,3.55
O[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1,4.96
CC(=O)c1c2OC3=CC(=O)C(C(=O)C3(C)c2c(O)c(C)c1O)C(C)=O,2.88
CC[C@@H](C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2,3.62
CCC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2,3.62
[O:1]=[C:2]([O:3][CH2:4]\[CH:5]=[CH:6]/[C:7]1=[CH:12][CH:11]=[CH:10][CH:9]=[CH:8]1)\[CH:13]=[CH:14]/[C:15]1=[CH:20][CH:19]=[CH:18][CH:17]=[CH:16]1,4.45
O=C(OC\C=C\C1=CC=CC=C1)\C=C\C1=CC=CC=C1,4.45
O=C(C=Cc1ccccc1)OCC=Cc1ccccc1,4.45
c1ccccc1P(c1ccccc1)c1ccccc1,5.69
n1c(c2ccc(OC)cc2)c(c3ccc(OC)cc3)nc(Cl)c1,4.3
Clc1cc(C(F)(F)F)ccc1Oc2cc(OC(C)C(=O)OCC)c(N(=O)(=O))cc2,4.53
COC1=CC=C(C=C1OC)C(=O)\C=C\NC1=CC=C(Cl)C(=C1)C(F)(F)F,5.31
ClC1=CC=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1,5.5
OC(=O)C1=C\C(C=CC1=O)=N\NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1,3.61
CC1=CC=C(C=C1)C1=NN2C(S[C@H](CC2=O)C2=CC=CC(=C2)[N+]([O-])=O)=N1,4.49
CC(=O)NC1=CC=C(C=C1)\N=C\C1=C([O-])OC2=CC=CC=C2C1=O,3.64
c1ccc2ccc(O)c(C=NNC(=O)c3ccc(O)cc3)c2c1,3.95
OC1=CC=C(C=C1)C(=O)N\N=C\C1=C(O)C=CC2=CC=CC=C12,3.95
[CH3:11][C@@H:10]1[O:9][N:8]=[C:7]([N:12]1[C:13]1=[CH:18][CH:17]=[CH:16][CH:15]=[CH:14]1)[C:6]1=[CH:19][C:20](=[O:21])[O:22][C:23]2=[CH:1][CH:2]=[CH:3][CH:4]=[C:5]12,2.7
CC(=O)NC1=C(Nc2ccccc2)C(=O)c2ccccc2C1=O,1.73
c1ccc2ccccc2c1C3NC(=O)c4ccccc4N3,2.96
CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F,2.5
[CH3:13][NH:12][C:11]1=[C:10]([C:8](=[O:9])[C@@H:7]([O:14]1)[C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]1)[C:15]1=[CH:24][CH:23]=[CH:22][CH:21]=[C:16]1[C:17]([F:18])([F:19])[F:20],3.22
CNC1=C(C(=O)C(O1)C1=CC=CC=C1)C1=CC=CC=C1C(F)(F)F,3.22
CNC1=C(C(=O)C(O1)C1=CC=CC=C1)C1=CC(=CC=C1)C(F)(F)F,3.22
C[C@@H](SC1=NN=NN1C1=CC=C(Cl)C=C1)C(=O)NCC(=O)NC1=CC=C(F)C(F)=C1F,4.52
C/C(=N/OCC(=O)OC)/C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-],4.54
COC(=O)CO\N=C(/C)C1=C(C=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=C1)N(=O)=O,4.54
Clc1cc(C(F)(F)F)ccc1Oc2cc(C(C)=NOCC(=O)OC)c(N(=O)(=O))cc2,4.54
CCOC(=O)[C@H](C)OC1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-],4.53
c1ccccc1C(=O)NN(C(C)(C)C)C(=O)c2c(F)c(F)c(F)c(F)c2F,3.25
O=P(c1ccccc1)(c1ccccc1)c1ccccc1,2.83
c1ccccc1N(c1ccccc1)c1ccccc1,5.74
OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1,4.19
c1ccccc1C=CC(=O)c2ccc(OC3NC(=O)C3)cc2,2.56
O=C(\C=C\C1=CC=CC=C1)C1=CC=C(OC2CC(=O)N2)C=C1,2.56
c1cc(c2scc(c3ccccc3)n2)ccc1C(C)C(=O)O,4.95
c1ncccc1C(c2ccc(O)cc2)c3ccc(O)cc3,3.13
c1cnccc1C(c2ccc(O)cc2)c3ccc(O)cc3,3.24
n1ccccc1C(c2ccc(O)cc2)c3ccc(O)cc3,2.84
S=C(NN=C(c1ccccn1)c2ccccn2)Nc3ccccc3,1.96
CC1=CC=C(C=C1)N1C(=S)NN=C1CN1C=CC2=CC(=CC=C12)N(=O)=O,3.17
n1cnc2ncn(C(c3ccccc3)(c4ccccc4))c2c1N,3.19
COC1=CC=C(C=C1)C[NH2+]C(=O)C(=C2C=NC3=C2C=C(C=C3)[N+](=O)[O-])[O-],2.17
O=N(=O)c1ccc2NC=C(C(=O)C(=O)NCc3ccc(OC)cc3)c2c1,2.17
COC(=O)N1c2ccc(C(=O)c3ccccc3)cc2N=C1NC(=O)OC,2.47
[O-][N+](=O)c1cc(ccc1Nc1ccccc1)S(=O)(=O)Nc1ccccc1,4.6
CCOC(=O)Nc4ccc3cc2ccc1NC(=O)OCc1c2nc3c4,2.0
CN1COCc4c1ccc5cc3ccc2NC(=O)OCc2c3nc45,1.7
c1ccc2ccc(O)c(C=NNC(=O)c3ccc(N)cc3)c2c1,3.04
NC1=CC=C(C=C1)C(=O)N\N=C\C1=C(O)C=CC2=CC=CC=C12,3.04
c1cc(C)ccc1N2C(C)C3=Nc4ccccc4C(=O)N3C2,2.16
c1cc(OC)ccc1N2C(C)C3=Nc4ccccc4C(=O)N3C2,1.73
Cc2nc1ccccc1c(=O)n2CC(=O)NCc3ccccc3,1.78
CCOc3cc2ncnc(Nc1cccc(F)c1)c2cc3OCC,3.71
CCOc3cc2ncnc(Nc1ccccc1F)c2cc3OCC,3.02
COC(=O)C1=C(OC2=NC(OC)=CC(OC)=N2)C=CC=C1\C(C)=N\OCC(F)(F)F,3.39
COC(=O)c2c(Oc1nc(OC)cc(OC)n1)cccc2C(C)=NOCC(F)(F)F,3.39
OC(=O)CCCCCON=C(c1cncnc1)c2cccc(c2)C(F)(F)F,3.65
OC(=O)CCCCCO\N=C(\C1=CC(=CC=C1)C(F)(F)F)C1=CN=CN=C1,3.65
OC(=O)CCCCCO\N=C(/C1=CC=CC(=C1)C(F)(F)F)C1=CN=CN=C1,3.65
OC(=O)CCCCCON=C(c1ccnnc1)c2cccc(c2)C(F)(F)F,3.38
OC(=O)CCCCCO\N=C(/C1=CN=NC=C1)C1=CC(=CC=C1)C(F)(F)F,3.38
OC(=O)CCCCCO\N=C(\C1=CC=NN=C1)C1=CC=CC(=C1)C(F)(F)F,3.38
OC(=O)CCCCCON=C(c1cccc(c1)C(F)(F)F)c2cccnn2,3.22
OC(=O)CCCCCO\N=C(\C1=CC=CC(=C1)C(F)(F)F)C1=CC=CN=N1,3.22
OC(=O)CCCCCON=C(c1cccc(c1)C(F)(F)F)c2ccncn2,3.55
OC(=O)CCCCCO\N=C(\C1=CC=CC(=C1)C(F)(F)F)C1=CC=NC=N1,3.55
OC(=O)CCCCCON=C(c1cccc(c1)C(F)(F)F)c2cnccn2,3.52
OC(=O)CCCCCO\N=C(\C1=CC=CC(=C1)C(F)(F)F)C1=CN=CC=N1,3.52
CCOC(=O)\C=C1\S\C(=C\C2=C(F)C=CC=C2F)C(=O)N1CC(=O)N(C)C,3.17
Fc1cccc(F)c1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,2.16
CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc2\1,5.18
CN(C)CCC=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2,5.18
CCOc3cc2ncnc(Nc1ccc(F)cc1)c2cc3OCC,3.73
CCOc3cc2ncnc(Nc1cccc(I)c1)c2cc3OCC,4.62
CCO/N=C(\OC(=O)c1ccccc1)/c1c(ccc(Cl)c1OC)OC,3.73
O=C1NC(CC2=CC=CC=C2)C(=O)NC1CC1=CC=CC=C1,1.59
[H]\C(C)=C(/C(=C(\[H])C)/C1=CC=C(O)C=C1)\C1=CC=C(O)C=C1,5.9
[H][C@]12SCC(CSC3=NC(=O)C(=O)NN3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O,-1.7
[NH3+][C@H](C(=O)N[C@@H]1[C@@H]2SCC(CSC3=CNN=N3)=C(N2C1=O)C([O-])=O)C1=CC=C(O)C=C1,-2.24
[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)C1=CC=CC=C1)C(O)=O,0.5
CN1N=NN=C1SCC1=C(N2[C@@H](SC1)[C@@H](NC(=O)[C@@H](O)C1=CC=CC=C1)C2=O)C(O)=O,0.5
CN1N=NN=C1SCC1=C(N2C(SC1)C(NC(=O)C(O)C1=CC=CC=C1)C2=O)C(O)=O,0.5
Cc1ccccc1C(=O)OCC2CCC(O2)n3cnc4C(=O)NC=Nc34,1.02
C1=CC2=NN(C3CCCC3)N=C2C=C1NC(=O)c4ccccc4,3.85
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)O)SC1)C(=O)O,-0.44
c1ccccc1C(O)C(=O)NC2C(=O)N3C(C(=O)O)=C(COC(=O)C)CSC23,-0.44
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)COC3=CC=CC=C3)SC1)C(=O)O,0.26
c1ccccc1OCC(=O)NC2C(=O)N3C(C(=O)O)=C(COC(=O)C)CSC23,0.26
CC(=O)OC(C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)C)c3ccccc3,1.02
CC(=O)OC=C1CSC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(O)=O,0.2
CC(=O)O\C=C1\CSC2C(NC(=O)CC3=CC=CC=C3)C(=O)N2C1C(O)=O,0.2
CC(=O)OCC1CS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2C=1C(O)=O,0.2
CC(=O)OCC1=C(N2C(SC1)C(NC(=O)CC1=CC=CC=C1)C2=O)C(O)=O,0.2
CC1=CC=C(C=C1[N+]([O-])=O)C(=O)NCCC1=CC=C2OCCOC2=C1,3.28
O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1ccccc1,1.59
CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12,4.25
CCON=C(OC(=O)C1=CC=CC=C1)C1=C(OC)C(Cl)=CC=C1OC,3.73
CCOC(=O)NC1=CC2=NC3=C(C=CC4=C3COCN4)C=C2C=C1,2.07
CC(C)OC(=O)C(=C\C1=CC=CC=C1)\S(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O,3.62
CC(C)OC(=O)C(=Cc1ccccc1)S(=O)(=O)c2ccc(cc2)N(=O)=O,3.62
Oc2cc(O)c1CC(OCCC#N)C(Oc1c2)c3ccc(O)c(O)c3,0.96
CC(=O)Nc1cc2c(cc1)C(=O)c1cc(CCC)ccc1S2(=O)=O,3.51
CCOC(=O)C(C)Oc1ccc(cc1)n2sc3ccccc3c2=O,3.89
CCOC(=O)CCOc1ccc(cc1)n2sc3ccccc3c2=O,3.59
C1C(C(=O)O)C2=CC=C(C(=O)c3ccc(OCC=C)cc3)N2C1,3.48
CCOC(=O)C(C)c1ccc(cc1)n2sc3ccccc3c2=O,3.91
CCC(C(=O)OC)c1ccc(cc1)n2sc3ccccc3c2=O,3.91
c1ccccc1CCC(=O)c2ccc(OC3NC(=O)C3)cc2,2.48
c1ccccc1c2ccccc2NC(=O)C3=C(C)OCCS3,2.54
CON=C(C(=O)NC2C1SCC=C(N1C2=O)C(=O)OCc3oc(=O)oc3C)c4csc(N)n4,0.17
CO\N=C(\C(=O)NC1C2SCC=C(N2C1=O)C(=O)OCC1=C(C)OC(=O)O1)C1=CSC(N)=N1,0.17
CN1C(=O)C(O)=NN=C1SCC2=C(C(=O)O)N3C(=O)C(NC(=O)CC4=CC=CS4)C3SC2,-0.52
C1=CC2=NN(C3CCCC3)N=C2C=C1NC(=O)c4ccc(N(=O)=O)cc4,3.75
CC1CN(CC(C)O1)C1=C(C=C(C#N)C#N)C(=O)N2C=CC=CC2=N1,3.24
c1c(N(=O)(=O))cc2C(c3ccccc3)=NCC(=O)N(CC(O)CO)c2c1,0.96
c1cc(N(=O)(=O))ccc1C(O)C(CO)NC(=O)C(C(#N))c2ccccc2,1.47
COc1ccc(cc1)c2nnc(NC(=O)c3c(OC)cccc3OC)s2,3.56
COc1cccc(OC)c1C(=O)Nc2nnc(s2)c3ccc(C)cc3,3.85
CC(C)OC(=O)C(=C/C1=CC=CC=C1)\S(=O)(=O)C1=CC=C(C=C1)N(=O)=O,3.62
FC(F)(F)C(=O)C1=CN(CC(=O)N2CCCCCC2)C2=CC=C(Br)C=C12,4.62
COc1ccc(cc1)N(CCCC(O)=O)C(=O)c1ccc(Cl)cc1,2.7
CCOc3cc2ncnc(Nc1cccc(Br)c1)c2cc3OCC,4.4
CCOC(=O)CN(C(=O)CCl)C1=CC=CC=C1C1=CC=CC=C1,3.37
CC1=CC(Cl)=CC=C1NC(=S)NCCC1=CNC2=CC=CC=C12,4.34
CCOc3cc2ncnc(Nc1cccc(Cl)c1)c2cc3OCC,4.31
CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2,3.6
O=C1CN=C(c3ccccc3Cl)c2cc(N(C)C)ccc2N1C,2.72
Clc1cccc(F)c1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,2.34
CC(C)(C)N(NC(=O)c1cccc(F)c1)C(=O)c2ccccc2Cl,2.88
CC(C)(C)N(NC(=O)c1ccc(F)cc1)C(=O)c2ccccc2Cl,2.87
CC(C)(C)N(NC(=O)c1ccccc1F)C(=O)c2ccccc2Cl,2.63
COC1=CC=CC=C1NC(=S)N[C@H](NC(=O)C1=CC=CC=C1C)C(Cl)(Cl)Cl,3.95
Clc1cccc(Cl)c1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,2.56
Clc1c(Cl)cccc1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,3.41
Clc1ccc(Cl)cc1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,3.36
CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccc(Cl)cc1Cl,3.55
c1c(Cl)c(Cl)ccc1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,4.25
CC(C)(C)N(NC(=O)c1cccc(Cl)c1)C(=O)c2ccccc2Cl,3.49
Clc1ccccc1C(=O)N(C(C)(C)C)NC(=O)c2ccc(Cl)cc2,3.51
CC(C)(C)N(NC(=O)c1ccccc1Cl)C(=O)c2ccccc2Cl,2.75
CCN1C=C(CN(C)C(=O)C2=CC3=CC(Br)=CC=C3OC2=O)C(C)=N1,3.27
ClC1=CC(Cl)=C(CO[C@H](CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1,4.89
[O-][N+](=O)C1=CC(Cl)=C(\N=N\C2=CC=C(C=C2)N(CCC#N)CCC#N)C(Cl)=C1,4.19
C1=CC(=CC=C1N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl)N(CCC#N)CCC#N,4.19
CCO[C@@H]1[C@@H]([C@@H]2CC[C@H]([C@H]3[C@]24[C@H](O1)O[C@@](CC3)(OO4)C)C)C,3.89
CC(=O)OC(C)(C)C3CCC2(C)CCCC1(CO1)C2C3,4.08
CCCCCCCCCCCc1cccc(O)c1O,6.3
CCCCCCCCCCCc1cc(O)c(O)cc1,6.97
CC1(C)C2CCC3(C2)C1C1(CCC3(C)C)OCCO1,5.69
CCCCCCCCCCCc1ccccc1O,7.17
CCCCCCCCCCCc1cccc(O)c1,6.98
CCCCCCCCCCCc1ccc(O)cc1,7.18
CCOP(=O)(OCC)C(C)(C)[N+](\[O-])=C\C1=C(OC)C=C(OC)C=C1OC,1.03
CCOP(=O)(OCC)C(C)(C)N(=O)=Cc1c(OC)cc(OC)cc1OC,1.03
CCCCCCOC(=O)N1C=NC(C)=C1CSCCN\C(NC)=N\C#N,3.1
CNC(=NC#N)NCCSCC1=C(C)N=CN1C(=O)OCCCCCC,3.1
CCCCCCCCCCNC1=CC(=CC=N1)C1=NC(N)=NN1,4.07
c1c(NCCCCCCCCCC)nccc1C2=NN=C(N)N2,4.07
CC(C)(C)NCC(COc1nsnc1N2CCOCC2)OC(=O)C3CC3,3.54
CC(C)NC(=S)NS(=O)(=O)c1cnccc1NC2CCCCCCC2,4.2
c1ccccc1OCCOCC(O)CNCCNC(=O)C(C)C,0.48
CCCCCCCC(=O)N(C)C1=CC=C(C=C1)S(=O)(=O)N(C)C,3.09
CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC,3.1
c1ccccc1CCOCC(O)CNCCNC(=O)C(C)C,0.95
CCOC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3,3.89
CC12CC[C@H]3[C@H](C)CC[C@H]4[C@@H](C)[C@@H](OCC)O[C@H](O1)[C@]43OO2,3.89
CC(C)=CCCC1=NN(C=O)[C@@](C)(CCC=C(C)C)C1,5.02
C1CC(C)(OO2)OC3OC(OCC)C(C)C4C23C1C(CO)CC4,2.08
CCCCC(CCCC)N(C(C)=O)C1=NC(=O)N(C(C)C)C(=O)N1,3.22
CCCCCCOC(=O)C(CC)C(CO)CC1=CN=CN1C,2.71
CCCC(=O)N1CC2(C)CN(CC(C)(C1)C2)C(=O)CCC,2.69
CCCCCCCCCC[N+]1=CC(C)=C(C)C=C1,0.66
CCCCCCCCCC[N+]1=CC=C(C)C=C1C,0.54
CCCCCCCCCC[N+]1=CC(C)=CC(C)=C1,0.76
[I-].CCCCCCCCCC[n+]1cc(C)c(C)cc1,0.66
[I-].CCCCCCCCCC[n+]1ccc(C)cc1C,0.54
[I-].CCCCCCCCCC[n+]1cc(C)cc(C)c1,0.76
[Br-].CCCCCCCCCCCC[N+]1=CC=CC=C1,0.44
CCC\C(=N/OCC)C1=C(O)C[C@H](C[C@H](C)SCC)CC1=O,4.38
CCC\C(=N/OCC)C1=C(O)CC(CC(C)SCC)CC1=O,4.38
CC(CC1CC(O)=C(C(=O)C1)C(CCC)=NOCC)SCC,4.38
CCCC(NOCC)=C1C(=O)CC(CC(C)SCC)CC1=O,4.38
c1ccccc1C(C)CCCOCC(O)CNC(C)C,2.95
CCC(C)C(N)C(=O)NC(CC1=CN=CN1)C(=O)NC(C(C)C)C(O)=O,-0.24
c1cc(C)ccc1CNCCCCCCCCC,5.7
OC1CC(C)(OO2)OC3OC(OCC)C(C)C4C23C1C(C)CC4,2.7
CCO[C@@H]1[C@@H]([C@@H]2CC[C@H]([C@H]3[C@]24[C@H](O1)O[C@@](CC3)(OO4)C)CO)C,2.08
CCC(C(=O)Nc1c(C)cccc1C)N(CCC)CC,3.69
CCCCCC(CCCCC)c1ccccc1,7.45
CC(C)C(N)C(=O)N1CCCC1C(=O)NCC(=O)NC(C(C)C)C(O)=O,-2.83
CC1=C2CCCC2=C(C=C1)OC[C@@H]([C@H](C)NC(C)C)O,3.19
Cl.COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1,0.43
CCCN(CCC)C2CCc1c(O)cccc1C2C,4.06
CCCN(CCC)C1CCc2c(C1)cccc2OC,4.24
OCCCCCCCNc1ncnc2n(cnc12)C3OC(CO)C(O)C3O,0.68
CCCCOCCCNc1ncnc2n(cnc12)C3OC(CO)C(O)C3O,1.3
CCCCCSCS(=O)CC(CO)NC(=O)C=CC1=C(C)NC(=O)NC1=O,0.6
CCCCCSCS(=O)C[C@H](CO)NC(=O)/C=C/C1=C(NC(=O)NC1=O)C,0.6
CCCCCSCS(=O)CC(CO)NC(=O)\C=C\C1=C(C)NC(=O)NC1=O,0.6
[CH3:1][CH2:2][N:3]1[CH2:4][CH2:5][CH2:6][C@@H:7]1[CH2:8][NH:9][C:10](=[O:11])[C:12]1=[CH:25][C:19](=[C:17]([NH2:18])[CH:16]=[C:13]1[O:14][CH3:15])[S:20](=[O:21])(=[O:22])[CH2:23][CH3:24],1.1
CCCCCCCCCCOc1ccc(cc1)C(O)=O,6.29
c1cc(C(C)(C)CC)cc(O)c1C2CC(O)CCC2,4.32
CC1CCC2C(C)(C)C3CC12CC(C(C)=O)=C3C,5.75
CCN\C(NS(=O)(=O)C1=CN=CC=C1NC1CCCCCCC1)=N/C#N,2.05
CCNC(NS(=O)(=O)c1cnccc1NC2CCCCCCC2)=NC#N,2.05
CC(C)N\C(NS(=O)(=O)C1=CN=CC=C1NC1CCCCCC1)=N/C#N,2.07
CC(C)NC(NS(=O)(=O)c1cnccc1NC2CCCCCC2)=NC#N,2.07
O=S(NC(=S)N1CCCCC1)c2cnccc2NC3CCCCC3,3.75
[CH3:12][NH:11][S:8](=[O:9])(=[O:10])[C:7]1=[CH:13][C:14]([C:15](=[O:16])[NH:17][CH2:18][C@H:19]2[CH2:20][CH2:21][CH2:22][N:23]2[CH2:24][CH:25]=[CH2:26])=[C:3]([O:2][CH3:1])[CH:4]=[C:5]1[NH2:6],1.69
CC(C)NC(C)C(O)COc1ccc(C)c2CCCc12,3.19
CC(C)(C)NCC(O)COC1c2ccccc2CCC1,3.55
c1ccccc1C(CCCC)CCCCCC,7.45
c1cc(CCCCCC)ccc1C(=O)OCCN(C)C,5.2
c1ccccc1C(CCC)CCCCCCC,7.59
c1ccccc1C(CC)CCCCCCCC,7.53
c1ccccc1C(C)CCCCCCCCC,7.63
CCCCCCCCCCCc1ccccc1,8.14
CCCN1[C@H]2[C@]34[C@@H](CC[C@H]([C@@H]3CC[C@](O2)(OO4)C)C)CC1=O,3.4
C1CC(C)(OO2)OC3N(CCC)C(=O)CC4C23C1C(C)CC4,3.4
CCC\C(=N/OCC)C1=C(O)CC2(CCCCC2C)OC1=O,3.9
CCCC(=NOCC)C2=C(O)CC1(CCCCC1C)OC2=O,3.9
CCC\C(=N/OCC)C1C(=O)CC2(CCCCC2C)OC1=O,3.9
C1(C)CCCCC12CC(=O)C(C(CCC)=NOCC)C(=O)O2,3.9
CCC\C(=N/OCC)C1=C(O)CC2(CCC(C)CC2)OC1=O,4.07
CCCC(=NOCC)C2=C(O)CC1(CCC(C)CC1)OC2=O,4.07
CCC\C(=N/OCC)C1C(=O)CC2(CCC(C)CC2)OC1=O,4.07
C1CC(C)CCC12CC(=O)C(C(CCC)=NOCC)C(=O)O2,4.07
CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2,0.81
CC(C)(C)NC[C@@H](O)COC1=C2C[C@@H](O)[C@@H](O)CC2=CC=C1,0.71
[H:19][C@@:17]1([OH:18])[CH2:16][C:15]2=[CH:14][CH:13]=[CH:12][C:11]([O:10][CH2:9][C@@H:7]([OH:8])[CH2:6][NH:5][C:1]([CH3:2])([CH3:3])[CH3:4])=[C:24]2[CH2:23][C@:20]1([H:22])[OH:21],0.97
CC(C)(C)NC[C@@H](O)COC1=CC=CC2=C1C[C@H](O)[C@@H](O)C2,0.85
CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1,2.66
CC(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C)C(=O)NC(C)(C)C,-0.39
CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)O)N,-2.83
OC(=O)C1=C(CCC(=O)NC2=CC=CC=C2)C2=C(Cl)C=C(Cl)C=C2N1,4.01
CC(=O)c1ccc2ccc3cccc4ccc1c2c34,4.18
[CH3:15][O:14][C:13]1=[CH:16][CH:17]=[C:10]([CH:11]=[CH:12]1)[C:9]1=[N:18][O:19][C:7](=[N:8]1)[C:6]1=[CH:20][C:21](=[O:22])[O:23][C:24]2=[CH:1][CH:2]=[CH:3][CH:4]=[C:5]12,3.07
[CH:16]1=[CH:15][C:14]2=[CH:19][CH:20]=[C:11]([N:12]=[C:13]2[CH:18]=[CH:17]1)[C:9]1=[CH:10][C:5]2=[C:6]([CH:1]=[CH:2][CH:3]=[CH:4]2)[N:7]=[CH:8]1,4.31
c1cc([n]c2ccccc21)-c1ccc2ccccc2[n]1,4.31
C[C@@H](OC1=CC=C(F)C=C1F)C(=O)C1=CN(N=N1)C1=CC=C(OC(F)(F)F)C=C1,5.83
Cc1ccc(c(c1)OCc2ccc(o2)c3[n-]n4cnc-5n[nH+]cc5c4n3)Cl,4.4
O=C(Nc1ccccc1-c1ccc(Cl)cc1)c1ccc[n]c1Cl,2.96
OC(=O)CC1=NN(Cc2nc3cc(Br)ccc3s2)C(=O)c4ccccc14,3.35
[CH:2]1=[CH:3][C:4]2=[C:17]([CH:18]=[CH:1]1)[C:16]1=[C:7]([CH:6]=[CH:5]2)[CH:8]=[CH:9][C:10]2=[C:15]1[CH:14]=[CH:13][CH:12]=[CH:11]2,5.81
c1cccc2c1c1ccccc1c1ccccc12,5.49
Oc1cc2ccccc2[n]c1C1C(=O)c2ccccc2C1=O,5.0
O=C1C(c2ccc3ccccc3[n]2)C(=O)c2ccccc12,4.1
O=C1c2ccc3ccccc3c2C(=O)c2ccccc12,4.4
OC1=C(C(=O)C2=CSC3=CC=CC=C23)C(=O)NC2=CC(Cl)=CC=C12,4.44
C1=CC2=C3C4=C(C=CC3=C1)C=CC1=CC=CC2=C41,5.78
O=C2c1ccccc1c3nnc(cc23)c4ccccc4N(=O)=O,2.64
CC1=NC2=CC(=NN2C(=C1)C(F)(F)F)C1=NN=C(O1)C1=CC=CC(=C1)C(F)(F)F,4.92
O=C(NC(=O)Nc1cc(Cl)c(cc1)OC(F)(F)C(F)OC(F)(F)F)c1c(F)cccc1F,5.27
Clc1cc(C(F)(F)F)ccc1Oc2cc(Oc3cocc3)c(N(=O)(=O))cc2,4.33
n1c(cccc3)c3cc(C(#N))c1Nc2c(N(=O)(=O))cc(N(=O)(=O))cc2C(F)(F)F,3.88
[CH3:16][O:15][C:14]1=[CH:17][CH:18]=[C:11]([CH:12]=[CH:13]1)[C:10]1=[N:19][C:7](=[N:8][O:9]1)[C:6]1=[CH:20][C:21](=[O:22])[O:23][C:24]2=[CH:1][CH:2]=[CH:3][CH:4]=[C:5]12,2.98
CC(=O)c1cc3cccc4ccc2cccc1c2c34,4.16
CCCCCCCCCCCCCCP(C)(C)(C)Br,2.06
CC(=O)c1cc2ccc3cccc4ccc(c1)c2c34,4.29
CC1=CC(=CC(=C1NC(=O)C2=CC(=NN2C3=C(C=CC=N3)Cl)Br)C(=O)NC)Cl,2.76
c1cc(ccc1-c1ccccc1)-c1ccccc1,6.03
c1ccc2ccccc2c1C(c3ccccc3)N=C=S,6.44
[CH3:15][O:14][C:13]1=[CH:16][CH:17]=[C:10]([CH:11]=[CH:12]1)[C:9]1=[N:18][O:19][C@H:7]([O:8]1)[C:6]1=[CH:20][C:21](=[O:22])[O:23][C:24]2=[CH:1][CH:2]=[CH:3][CH:4]=[C:5]12,3.04
c1ccc2ccc(O)c(C=NNC(=O)c3ccc(N(=O)=O)cc3)c2c1,3.58
OC1=C(\C=N\NC(=O)C2=CC=C(C=C2)N(=O)=O)C2=CC=CC=C2C=C1,3.58
Nc1cc2c3ccccc3ccc2c2ccccc21,4.99
c1ccc2ccc(O)c(C=NNC(=O)c3cc(F)ccc3)c2c1,4.06
OC1=C(\C=N\NC(=O)C2=CC(F)=CC=C2)C2=CC=CC=C2C=C1,4.06
CC1=CC=C(Cl)C(OCC2=CC=C(O2)C2=NN3C=NC4=NNC=C4C3=N2)=C1,4.4
NC1=C(C#N)C2=CCSC[C@H]2[C@H](C2=CC=CC=C2Cl)C1(C#N)C#N,4.5
CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12,3.27
CCOC(=O)COC(=O)c1cc(ccc1[N+]([O-])=O)Oc1ccc(cc1Cl)C(F)(F)F,3.65
Clc1cc(C(F)(F)F)ccc1Oc2cc(OC(C)C(=O)OC=C)c(N(=O)(=O))cc2,4.54
ClC1=CC=C(N2C(=O)[C@H]3N=NN(CC(=O)NC4=CC=CC=C4)[C@H]3C2=O)C(Cl)=C1,4.3
CC1=NN=C2N1C1=CC(Cl)=CC=C1N(CCNC1=NC=C(C=C1Cl)C(F)(F)F)C2=O,4.57
COC(=O)c1cc2ccc3cccc4ccc(c1)c2c34,4.85
COC(=O)c1ccc2ccc3cccc4ccc1c2c34,4.73
COC(=O)c1cc3cccc4ccc2cccc1c2c34,4.73
O=C(Nc1cc(Cl)c(cc1Cl)OC(F)(F)C(F)C(F)(F)F)NC(=O)c1c(F)cccc1F,5.119999999999999
CP(=O)(OCCCCCCCC)OCCCCCCCC,6.13
CC(NC(=O)C)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(C)(C)C,-0.67
CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(C)=O)C(N)=O,-1.99
CCC1CC(N(C)C1)C(=O)NC(C(C)O)C2OC(SC)C(O)C(O)C2O,-0.4
CCC[C@@H]1C[C@H](NC1)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@@H](C)O,0.04
C1C(CCC)CNC1C(=O)NC(C(O)C)C2C(O)C(O)C(O)C(SC)O2,0.04
O=C1CC(C(=O)O)CN1CCCCCCCCCCCC,2.6
CCC(C)C(NC(=O)C(N)CC(C)C)C(=O)NC(CCC(O)=O)C(O)=O,0.07
CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)N,-1.65
CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(C(C)CC)C(O)=O,-1.65
CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C1CCCN1)C(O)=O,-1.64
CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C1CCC[NH2+]1)C([O-])=O,-1.64
[CH3:1][CH:2]([CH3:3])[CH2:4][C@H:5]([NH2:6])[C:7](=[O:8])[N:9]1[CH2:10][CH2:11][CH2:12][C@H:13]1[C:14](=[O:15])[NH:16][CH:17]([CH2:21][CH:22]([CH3:23])[CH3:24])[C:18]([OH:20])=[O:19],-1.56
CC(C)CC(N)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(O)=O,-1.56
CC(C)CC([NH3+])C(=O)N1CCCC1C(=O)NC(CC(C)C)C([O-])=O,-1.56
CC(C)CC(N)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(O)=O,-1.58
CC(C)CC([NH3+])C(=O)NC(CC(C)C)C(=O)N1CCCC1C([O-])=O,-1.58
CC(=O)OC(C)(C)C2CCC1(C)CCCC(CO)C1C2,3.49
CC(=O)OC(C)(C)C2CCC1(C)CCCC(C)(O)C1C2,3.8
CCOC(=O)\C=C(/C)\C=C\CC(C)CCCC(C)C,3.06
CC(C)CC(NC(=O)C(C)NC(=O)C(CC(C)C)NC(C)=O)C(N)=O,-2.03
CCC(C)C(NC(C)=O)C(=O)NC(CO)C(=O)NC(CC(C)C)C(N)=O,-2.28
CCCCCCCCCCCC[N+](C)(C)CCCS([O-])(=O)=O,1.65
CCC(C)C(NC(=O)C(CO)NC(=O)C(NC(C)=O)C(C)CC)C(N)=O,-2.64
CCCCCCCCCCCCCCN1CCCN[Pt]1(Cl)Cl,1.67
CCCCCCCCCCCCCCCCC,8.79
CCCCCCCCCCCCCCCCNC(=O)O[Pt](N)(N)(Cl)(Cl)OC(=O)CCC(O)=O,1.23
CC1(C)CC(C)CC(C1)(OOC(C)(C)C)OOC(C)(C)C,6.53
CCCCCCCCCCCCCCCC(=O)OC,7.38
O=P(N1CC1(C)(C))(N2CC2(C)(C))NC(=O)NC3CC(C)(C)N(O)C3(C)(C),0.51
CCCCCCCCCCNC(=O)NC1CCCCC1,5.44
CC1(CC(C(N1[O])(C)C)NC(=O)NP(=O)(N2CC2(C)C)N3CC3(C)C)C,0.45
CCCCCCCCCCOC(=O)N(C)SN(C)C(=O)O\N=C(\C)SC,6.2
CCCCCCCCCCOC(=O)N(C)SN(C)C(=O)O\N=C(/C)SC,6.2
CC(SC)=NOC(=O)N(C)SN(C)C(=O)OCCCCCCCCCC,6.2
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C)C(O)=O,-1.57
CC(C)CC(N)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(O)=O,-1.57
[Br-].CCCC(CCC)C(=O)O[C@H]1CC2CCC(C1)[N+]2(C)C,0.6
CC(C)CC(NC(=O)C(CO)NC(=O)C(CC(C)C)NC(C)=O)C(N)=O,-2.35
CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(C)=O)C(N)=O,-2.03
CC(C)CC(NC(=O)C(NC(=O)C(NC(C)=O)C(C)O)C(C)C)C(N)=O,-1.97
Cc1cc(C)c(NC(=O)CN(CC)CC)c(C)c1,2.41
CCCCN(C)CC(=O)Nc1c(C)cccc1C,2.74
CCN(CC)CCNC(=O)c1c(C)cccc1C,2.22
CC1=CC2=C(C=C1)N=C(S2)C1=CC=C(N)C=C1,2.4
Nc2nc(N)c1c(cccc1n2)S(=O)(=O)c3ccccc3,2.14
Nc1ccc(cc1)S(=O)(=O)Nc1c[n]c2ccccc2[n]1,1.68
[NH2:13][C:12]1=[CH:14][CH:15]=[C:16]([NH2:17])[C:20]2=[C:11]1[C:9](=[O:10])[C:4]1=[C:5]([NH2:6])[CH:7]=[CH:8][C:18]([NH2:19])=[C:3]1[C:2]2=[O:1],-0.96
c1cc(C(=O)N)cc(OC)c1C2=CN3C=CC=NC3=N2,0.7
COc1cc(ccc1-c1[nH]c2c[n]ccc2[n]1)C(N)=O,1.18
COC1=C(C=CC(=C1)C(N)=O)C1=NC2=CN=CC=C2N1,1.18
Nc3nc(N)c2c(Oc1ccccc1)cccc2n3,2.78
C1=CC2=NN(C)N=C2C=C1NC(=O)c3ccccc3,2.44
c1cnccc1c2cnc(NCC=C)c(C#N)c2,2.07
COC1=CC2=C(C=C1)N=C(S2)C1=CC=C(N)C=C1,1.9
c1ccccc1/C=C/c1ccccc1,4.81
CNC1=CC=C(C=C1)C1=NC2=C(S1)C=C(O)C=C2,1.2
c1cccc(C(=O)N)c1OCc2ccc(N(=O)=O)cc2,1.73
CN1C(=O)CCC(N2C(=O)C3=C(C=CC=C3)C2=O)C1=O,1.15
c1ccccc1COc2ccc3N=C(S(=O)(=O)N)Sc3c2,3.18
c1ccccc1CC(=O)Nc2cc(N(=O)=O)ccc2,2.93
OC(=O)COc1ccc(N=Nc3ccccc3)cc1,2.99
OC(=O)COC1=CC=C(C=C1)\N=N\C1=CC=CC=C1,2.99
c1ccccc1CC(=O)Nc2c(N(=O)=O)cccc2,2.73
[O-][N+](=O)c1ccc(cc1)NC(=O)Cc1ccccc1,3.18
CC1=CC=C2NC(N)=NC(=O)C2=C1SC1=CC=NC=C1,1.9
Cc1ccc2N=C(N)NC(=O)c2c1Sc1cc[n]cc1,1.9
O=C(Cc1ccccc1)c1ccccc1,3.18
OCC1c2ccccc2-c2ccccc21,2.89
Cc2cc1c(C)c(C)c(=O)oc1c3ccoc23,3.23
Cc3oc2cc(C)c1ccc(=O)oc1c2c3C,3.36
Cc1cc2c(o1)c(C)c(C)c3ccc(=O)oc23,3.26
Cc3cc1c(ccc2c(C)c(C)c(=O)oc12)o3,3.27
Cc3oc2c(C)cc1ccc(=O)oc1c2c3C,3.34
Cc1cc2c(o1)c(C)cc3c(C)cc(=O)oc23,3.28
CC1=CC(=O)Oc2c3c(occ3C)c(C)cc12,3.23
Cc3oc2cc1oc(=O)cc(C)c1cc2c3C,3.22
Cc2coc3c(C)c1oc(=O)cc(C)c1cc23,3.25
Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1,3.14
Cc3cc2c(C)cc1oc(=O)cc(C)c1c2o3,3.25
Cc1cc(=O)oc2c1c(C)cc3occ(C)c23,3.04
Cc1coc2c1c(C)cc3oc(=O)cc(C)c23,3.28
COC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C1,3.79
Cc3sc2ccc1c(C)cc(=O)oc1c2c3C,3.65
Cc3sc2cc1oc(=O)cc(C)c1cc2c3C,3.48
O=C(OCC1=CC=CC=C1)C1=CC=CC=C1,3.97
O=C(OC1C2C=CC1C=C2)c1ccccc1,3.03
OC(C(=O)c1ccccc1)c2ccccc2,2.13
c1cccc(O)c1C=NNC(=O)c2ccc(O)cc2,2.56
OC1=CC=C(C=C1)C(=O)N\N=C\C1=C(O)C=CC=C1,2.56
c1cc(OC)cc(OC)c1C2=Nc3cnccc3O2,2.42
COC(=O)C1=CC=C(C=C1)N([C@H]1CS(=O)(=O)C=C1)C(=O)C(F)(F)F,2.05
C1CCC(C(=O)OC2(=Nc3ccc(Cl)cc3))=C2C1,3.84
C1CCC(C(=O)N(c3ccc(Cl)cc3)C2=O)=C2C1,3.32
Cc1cc(Cl)ccc1NC(=O)c1ccccc1O,5.18
Oc1ccc(Cl)cc1C(=O)Nc2ccccc2C,4.21
O=C(Cc1ccccc1)Nc1cccc(Cl)c1,3.61
O=C(Cc1ccccc1)Nc1ccc(Cl)cc1,3.54
NS(=O)(=O)c1c(Cl)cc2N=C(Cc3ccccc3)NS(=O)(=O)c2c1,1.7
C1=CC=C(C=C1)CC2=NS(=O)(=O)C3=CC(=C(C=C3N2)Cl)S(=O)(=O)N,1.7
C1=CC(=CC=C1CC2=NC3=C(N2)C=C(C=C3)Cl)N,3.2
c1c(Cl)cc2N=C(Cc3ccc(N)cc3)Nc2c1,3.2
CN(C)C(\C=C\NC1=CC(Cl)=CC(Cl)=C1)=C(C#N)C#N,1.59
[CH3:19][O:18]\[N:17]=[C:8](\[CH2:7][C:6]1=[CH:1][CH:2]=[CH:3][N:4]=[CH:5]1)[C:9]1=[C:15]([Cl:16])[CH:14]=[C:12]([Cl:13])[CH:11]=[CH:10]1,3.7
CO\N=C(/CC1=CN=CC=C1)C1=C(Cl)C=C(Cl)C=C1,3.7
CON=C(Cc1c[n]ccc1)c1ccc(Cl)cc1Cl,3.7
ClC(Cl)C(c1ccccc1)c1ccccc1,4.51
Brc1cccc(NC(=O)Cc2ccccc2)c1,3.77
O=C(Cc1ccccc1)Nc1ccc(Br)cc1,3.7
NC1=CC=C(C=C1)S(=O)(=O)NC1=CC(Br)=CC2=C1C=CN2,2.77
C1Cc2ccccc2-c2ccccc21,4.52
ClC1=CC=C(C=C1)\N=C1/OC(=O)C2=C1CCCC2,3.84
COC1=CC=CC=C1NC1=NC(OCC(F)(F)F)=NC(OCC(F)(F)F)=N1,5.27
O=S1(=O)NC(CC2=CC=CC=C2)=NC2=CC=CC=C12,1.89
O=C(Cc1ccccc1)Nc1ccc(F)cc1,2.86
N#CCC1=NC(=CS1)C1=CC2=C(OCCCO2)C=C1,2.68
c1cccc(O)c1C=NNC(=O)c2ccccc2,3.01
OC1=C(\C=N\NC(=O)C2=CC=CC=C2)C=CC=C1,3.01
O=C(Nc1ccccc1)NC(=O)c1ccccc1,3.39
CN(C)\C=C1/OC(=O)C(C#N)=C1C1=CC=CC=C1,1.07
c1ccccc1C2=C(C#N)C(=O)OC2=CN(C)C,1.07
O=C1CCCc2nnc(cc12)c3ccccc3,2.05
c1ccccc1C=NNC(=O)c2ccccc2,2.56
O=C(N\N=C\C1=CC=CC=C1)C1=CC=CC=C1,2.56
Nc3ccc2cc1ccccc1nc2c3CO,1.77
CC(=O)NC1=CC=C2C(NC3=C2C=CC=C3)=C1,3.02
COc1ccccc1-c1[nH]c2ccccc2[n]1,3.02
C(c1ccccc1)n2cnc3ccccc23,2.91
Cc1ccc(cc1)-c1[nH]c2ccccc2[n]1,3.67
O=C(Cc1ccccc1)Nc1cccc(I)c1,3.91
C[C@H]1CCC2=CC(F)=CC3=C2N1C=C(C(O)=O)C3=O,1.72
O=C(Cc1ccccc1)Nc1ccccc1F,2.62
O=C(Cc1ccccc1)Nc1cccc(F)c1,3.1
Cc3oc2ccc1c(C)cc(=O)oc1c2c3C,3.28
Cc2coc3ccc1c(C)c(C)c(=O)oc1c23,3.34
Cc2coc3c(C)c1oc(=O)ccc1c(C)c23,3.35
NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC2=C1C=CN2,1.41
c1cc(S(=O)C)cc(OC)c1C2=CN3C=CC=NC3=N2,0.63
[CH3:1][O:1][C:1]1=[CH:1][C:1](=[CH:1][CH:1]=[C:1]1[C:1]1=[N:1][C:1]2=[C:1]([NH:1]1)[CH:1]=[N:1][CH:1]=[CH:1]2)[S@:1]([CH3:1])=[O:1],1.25
CS(=O)c1cc(OC)c(cc1)-c1[nH]c2c[n]ccc2[n]1,1.25
COC1=C(C=CC(=C1)S(C)=O)C1=NC2=CN=CC=C2N1,1.25
CS(=O)c1cc(OC)c(cc1)-c1c[n]2cc[n]cc2[n]1,1.11
CS(=O)c1cc(OC)c(cc1)-c1[nH]c2ccc[n]c2[n]1,1.18
c1cccc(O)c1C=NNC(=O)c2ccc(N)cc2,2.16
NC1=CC=C(C=C1)C(=O)N\N=C\C1=C(O)C=CC=C1,2.16
COC1=CC=C(C2=NC3=CC=CN=C3N2)C(OC)=C1,2.57
COc1cc(ccc1-c1[nH]c2ccc[n]c2[n]1)OC,2.57
COc1cc(ccc1-c1[nH]c2c[n]ccc2[n]1)OC,2.56
COC1=CC=C(C2=NC3=CN=CC=C3N2)C(OC)=C1,2.56
COc1cccc(OC)c1-c1[nH]c2c[n]ccc2[n]1,1.66
COC1=CC=CC(OC)=C1C1=NC2=CN=CC=C2N1,1.66
COc1ccc(c(OC)c1)c3cn2cccnc2n3,1.94
CC(O)COc1[n]cc(cc1C#N)-c1cc[n]cc1,1.65
CN(C)\N=N\C1=C2C(OC3=CC=CC=C23)=CC=C1,4.55
c1cc(N=NN(C)C)c2c3ccccc3oc2c1,4.55
CN(C)\N=N\C1=CC=C2OC3=CC=CC=C3C2=C1,4.55
N1=CSC=C1C2=Nc3ccccc3N2C(=O)OCCC,2.98
NS(=O)(=O)c3ccc(Cn1cnc2ccccc12)cc3,1.04
Nc3cccc(Cn1cnc2ccccc12)c3,1.92
CC1=C(C2=CN3CCS(=O)(=O)N=C3S2)C2=CC=CC=C2N1,1.56
CC(=O)N(c1ccccc1)c1ccccc1,2.02
CC(=O)Nc1ccccc1-c1ccccc1,2.02
[H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=N/O)\C1=CSC(N)=N1)C(O)=O,-0.2
NC(C(=O)OCn1ncc2C(=O)NC=Nc12)c3ccccc3,-0.15
NC(C(=O)OCN1N=CC2=C1NC=NC2=O)C1=CC=CC=C1,-0.15
N1=CNC=C1CCSC2=NC=C(c3cc(N(=O)=O)ccc3)N2,2.43
N1=CNC=C1CCSC2=NC=C(c3ccc(N(=O)=O)cc3)N2,2.75
CNC(=S)NN=C(c1cccc(c1)N(=O)=O)c2ccccn2,2.14
CNC(=S)N\N=C(\C1=CC=CC(=C1)N(=O)=O)C1=CC=CC=N1,2.14
CC(=O)C1=CC(CNC2=C3N=CN=C3N=CN2)=CC=C1,1.73
CC(=O)C1=CC=CC(CNC2=NC=NC3=C2N=CN3)=C1,1.73
C=CCn1cnc2C(=O)NC(Nc3ccccc3)=Nc12,1.75
CSc2ccc1nc(cn1c2)c3ccc(N)cc3,2.9
COc1cc(SC)ccc1c3cn2cccnc2n3,2.44
Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)[n]o1,2.83
OCCN1C(\C=C\C2=CC3=C(OCO3)C=C2)=NC=C1[N+]([O-])=O,2.03
N1(CCO)C(N(=O)=O)=CN=C1C=Cc2cc3OCOc3cc2,2.03
[Cl-].CN1C=C[N+](COC(=O)C2=CC=C3OCOC3=C2)=C1\C=N\O,-0.88
COc1cc(OS(C)(=O)=O)ccc1c3cn2cccnc2n3,1.05
CN(C)N=Nc3ccc2oc1ccccc1c2c3,4.55
CCC1=CC=C(C=C1)C1=NC2=CC=CN=C2N1,3.42
Cc3c(C)c2cc1ccoc1c(C)c2oc3=O,3.25
CON\C=N\C1=CC(OCC#C)=C(OCC#C)C(Cl)=C1,2.3
CON=CNc1cc(Cl)c(OCC#C)c(OCC#C)c1,2.3
Clc1ccc(cc1)N3C(=O)C=C(N2CCCC2)C3=O,3.0
[CH3:20][C:19]([CH3:21])([CH3:22])[C:17](=[O:18])[C:14](=[N:13]\[NH:12][C:11]1=[CH:1][C:2](=[CH:7][CH:8]=[C:9]1[Cl:10])[C:3]([F:4])([F:5])[F:6])\[C:15]#[N:16],5.31
CC(C)(C)C(=O)C(C#N)=NNc1cc(ccc1Cl)C(F)(F)F,5.31
[CH3:20][C:19]([CH3:21])([CH3:22])[C:17](=[O:18])[C:14](=[N:13]\[NH:12][C:11]1=[CH:1][CH:2]=[C:3]([Cl:4])[CH:5]=[C:6]1[C:7]([F:8])([F:9])[F:10])\[C:15]#[N:16],5.67
CC(C)(C)C(=O)C(C#N)=NNc1ccc(Cl)cc1C(F)(F)F,5.67
C#CCOc1cc(OC(=O)N2CCCC2)c(Cl)cc1Cl,3.82
Cc1ccc(Cl)c(NS(=O)(=O)c2[n][n]3c(cc([n]c3[n]2)OC)OC)c1Cl,3.08
N1=CNC=C1CCSC2=NC=C(c3cc(Br)ccc3)N2,3.76
C1Cc2cc3OC(C(=O)O)=CC(=O)c3cc2CC1,3.4
Oc1c(C(=O)O)cccc1CSc2ccccc2,4.28
C[C@@H](C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1,2.42
OC(=O)COc1ccccc1-c1ccccc1,2.83
OC(=O)COc1cc(c2ccccc2)ccc1,3.18
OC1=C(C=CC=C1)C(=O)OCC1=CC=CC=C1,4.0
O=C(OCc(cccc1)c1)c(ccc(O)c2)c2,3.56
OC(=O)C(O)(c1ccccc1)c1ccccc1,2.3
C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O,3.1
Cc3oc2cc1oc(=O)ccc1c(C)c2c3C,3.27
CO\N=C\NC1=CC(Cl)=C(OCC#C)C(OCC#C)=C1,2.3
Clc1ccc(cc1)N3C(=O)C=C(N2CCOCC2)C3=O,2.3
CCc1ccc(cc1)-c1[nH]c2ccc[n]c2[n]1,3.42
n1c(Cl)cccc1C2=C(C(=O)OC)C(C(=O)OC)=C(C)N2,2.65
C[N+]1=C2C=C(N)C=CC2=CC2=CC=C(N)C=C12,-1.78
[Cl-].C[n+]1c2cc(N)ccc2cc2ccc(N)cc12,-1.78
c1cc2CNc3ccccc3Cc2cc1,2.9
CC[n]1c2ccccc2c2ccccc12,4.49
Cc1ccccc1C(=N)c2ccccc2,3.21
Fc1ccc(cc1)N3C(=O)C=C(N2CCOCC2)C3=O,1.5
CO\N=C\NC1=CC(F)=C(OCC#C)C(OCC#C)=C1,1.8
CON=CNc1cc(F)c(OCC#C)c(OCC#C)c1,1.8
Fc1ccc(cc1)N3C(=O)C=C(N2CCCC2)C3=O,2.3
CCN1C=C(C(N)=O)C(NC2=CC=C(I)C=C2F)=CC1=O,2.05
CNC(=O)C1=CN(C)C(=O)C=C1NC1=CC=C(I)C=C1F,1.27
CC(C)N(C(=O)COc1[n][n]c([s]1)C(F)(F)F)c1ccc(F)cc1,3.2
CC1=C(C(=O)N(N1)C)C(=O)C2=C(C=C(C=C2)C(F)(F)F)S(=O)(=O)C,0.28
s1c(C(=O)C)c(C)c(c2ccc(Cl)cc2)c1S(=O)C,3.82
COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)OC2=C(Cl)N=C3C=CC=CN23)=N1,2.7
N1=CNC=C1CCSC2=NC=C(c3ccc(Cl)cc3)N2,3.66
COC(=O)C1=C(C)NC(=C1C(=O)OC)C1=NC=CC=C1Cl,1.51
n1ccc(Cl)cc1C2=C(C(=O)OC)C(C(=O)OC)=C(C)N2,2.63
n1cc(Cl)ccc1C2=C(C(=O)OC)C(C(=O)OC)=C(C)N2,2.7
[CH:7](=[CH:8]\[C:9]1=[CH:14][CH:13]=[CH:12][CH:11]=[CH:10]1)\[C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]1,4.81
C(=CC1=CC=CC=C1)C1=CC=CC=C1,4.81
CN(C(=O)c1ccccc1)c1ccccc1,2.36
BrC1=CC=CC(=C1)C1=CN2C=CC=CC2=C1,5.31
Cc1c(Cl)c(Cc2ccc(Cl)cc2Cl)ccc1Cl,7.2
Cc1c(Cl)c(Cc2c(Cl)cccc2Cl)ccc1Cl,7.2
CC1=C(C=CC(=C1CC2=C(C=CC(=C2)Cl)Cl)Cl)Cl,7.48
OC(=O)COc1ccc(cc1)Oc1ccc(Cl)cc1Cl,4.51
OC(=O)Cc1ccccc1Oc1ccc(Cl)cc1Cl,4.8
Oc1c(Cl)cc(Cl)cc1C(=O)Nc2ccc(N(=O)(=O))cc2C,4.51
C1=CC(=CC=C1CC2=NC3=C(N2)C=C(C=C3)Cl)Cl,5.18
c1c(Cl)cc2N=C(Cc3ccc(Cl)cc3)Nc2c1,5.18
Brc1ccc(cc1)c2cc3ccccn3c2,5.43
C1=CC(=CC=C1CC2=NC3=C(N2)C=C(C=C3)Cl)Br,5.38
C1c2ccccc2Cc2ccccc21,4.25
c1c(Cl)cc2N=C(Cc3ccc(Br)cc3)Nc2c1,5.38
[Br:4][C:3]1=[C:5]([Br:6])[C:7]([Br:8])=[C:9]([C:10](=[O:11])[O:12][CH2:13][CH:14]=[CH2:15])[C:16]([C:17](=[O:18])[O:19][CH2:20][CH:21]=[CH2:22])=[C:2]1[Br:1],7.6
c1ccccc1C#Cc1ccccc1,4.78
S=C=Nc1ccc(cc1)-c1ccccc1,4.66
c1ccccc1-c1[n]c2ccccc2[s]1,4.26
O=C(CSC1=NC2=CC=CC=C2S1)C1=CC=CS1,4.04
O=[S@@](C1=CC=CC=C1)C1=CC=C(C=C1)N=C=S,4.4
O=S(C1=CC=CC=C1)C1=CC=C(C=C1)N=C=S,4.4
S=C=NC1=CC=C(OC2=CC=CC=C2)C=C1,4.75
Cc1cc(Cc2cc(Cl)c(Cl)cc2)c(Cl)cc1Cl,7.26
Cc1cc(Cc2ccc(Cl)cc2Cl)c(Cl)cc1Cl,7.43
Clc1cc(Cl)ccc1Cc2cc(Cl)c(Cl)cc2C,7.41
Clc1ccc(Cl)cc1Cc2c(Cl)cc(C)c(Cl)c2,7.48
FC(F)(c1ccccc1)C(F)(F)c1ccccc1,5.0
[O-][N+](=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1C(=O)CCCC1=O,1.6
c1cc(C(=O)c2ccccc2)ccc1NS(=O)(=O)C(F)(F)F,4.28
c1cc(N)cc(O)c1C(=O)Oc2cccc(C(F)(F)F)c2,3.61
OC(=O)CN1C=CC(=C1)C(=O)C1=CC=C(C=C1)C(F)(F)F,2.0
OC1=CC=C(C(=S)NC2=CC(=CC=C2)C(F)(F)F)C(O)=C1,4.26
FC(F)(F)C1=CC(NC2=CC=CC=C2C(=O)O[Na])=CC=C1,1.29
COC1=CC(C=O)=CC=C1OS(=O)(=O)C1=CC=C(F)C(F)=C1,3.68
CN(CCOC(=O)C=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,6.25
CC1=CC=C(O1)C1=C(O)C2=CC=C(Cl)C=C2NC1=O,3.05
s1c(C(=O)C)c(c2ccc(Cl)cc2)c(C(#N))c1S(=O)C,3.31
Clc1ccc(cc1)c2cnn(c2)c3ccccn3,4.3
Clc1ccc(cc1)c2cc3ccccn3c2,5.2
ClC1=CC(=CC=C1)C1=CN2C=CC=CC2=C1,5.14
ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl,6.0
Cc1cc(Cc2c(Cl)cccc2Cl)c(Cl)cc1Cl,6.73
Cc1cc(Cl)c(Cl)cc1Cc1c(Cl)cccc1Cl,7.15
Cc1cc(Cc2cc(Cl)ccc2Cl)c(Cl)cc1Cl,7.53
Oc3coc(CSc2nc1ccccc1s2)cc3=O,2.08
O=N(=O)c3ccc2Cc1ccccc1c2c3,3.99
[O-][N+](=O)c1cc2Cc3ccccc3-c2cc1,3.37
OC(=O)c1ccc(Cl)cc1Nc1ccc(Cl)cc1,4.97
O=C(Nc1cc(Cl)c(Cl)cc1)c1ccccc1,4.42
NC1=CC=C(C=C1)C1=NC2=C(S1)C=C(Br)C=C2,2.9
c1c(Br)cccc1Nc2cc(Cl)ccc2C(=O)O,5.16
Oc1ccc(Br)cc1C(=O)Nc1ccc(Cl)cc1,5.02
O=C1c2ccccc2Sc2ccccc21,3.99
c1ccc2Oc3ccccc3C(=O)c2c1,3.39
O=C1c2ccccc2-c2ccccc21,3.58
O=C\C=C\C#CC#CC1=CC=CC=C1,3.09
c1ccccc1C#CC#CC=CC=O,3.09
[O-][N+](=O)c1cc2Cc3cc(ccc3-c2cc1)[N+]([O-])=O,3.35
Oc1ccc(F)cc1C(=O)c1ccc(Cl)cc1,4.05
FC(F)(F)C1=CC(Cl)=C(N=C1)[C@H](CC1=CC=CS1)C#N,4.09
OC1=CC=C(C(=S)NC2=CC(Cl)=C(Cl)C=C2Cl)C(O)=C1,4.92
Oc1c(cc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)cc1,5.15
c1ccc2C(=O)C(CC=C(Cl)Cl)=C(O)C(=O)c2c1,3.1
OC1=C(CC=C(Cl)Cl)C(=O)C(=O)C2=CC=CC=C12,3.1
Oc1c(Cl)cc(Cl)cc1C(=O)Nc2ccc(F)cc2,4.76
CC#CC#CC#Cc1ccccc1,4.91
C1=CC=C2C(=C1)C3=C(C2=O)C=C(C=C3)[N+](=O)[O-],3.06
ClC1=CC=CC(Cl)=C1C=N(=O)C1=CC=CC=C1,2.16
OC(=O)c1ccc(Cl)cc1Nc1cc(Cl)ccc1,5.0
Nc1ccc2c3ccccc3C(=O)c2c1,2.95
Oc1ccccc1C(=O)Nc2ccc(Cl)cc2Cl,5.49
c1ccccc1-c1[n]c2ccccc2o1,3.67
S=C=NC1=CC=C(C=C1)\N=N\C1=CC=CC=C1,5.55
c1ccccc1N=Nc2ccc(N=C=S)cc2,5.55
c1c2ccccc2[n]c2ccccc21,3.4
c1cccc2ccc3ccc[n]c3c21,3.43
c1[n]c2ccccc2c2ccccc21,3.48
[Cl-].C1=CC2=CC3=CC=CC=C3[NH+]=C2C=C1,-0.5
C1=CC=C2C(=C1)C=C3C=CC=CC3=N2.Cl,-0.5
OC1=CC=C(C(=S)NC2=CC=C(F)C=C2F)C(O)=C1,3.54
Oc1ccccc1C(=O)Nc2ccc(Cl)cc2N(=O)(=O),4.09
[O-][N+](=O)c1cccc(c1O)C(=O)Nc1ccc(Cl)cc1,2.16
N(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)cc2)c(O)cc1,2.54
Cc1[n]c(Cl)c(cc1-c1ccccc1)C#N,3.24
OC(=O)c1ccc(Cl)cc1Nc1ccc(I)cc1,5.37
OC1=CC=C(C(=S)NC2=CC(F)=C(Cl)C=C2)C(O)=C1,4.43
c1cc(Cl)cc(Cl)c1OC(=O)c2c(O)cc(N)cc2,4.27
OC1=CC=C(C(=S)NC2=CC=CC(Cl)=C2Cl)C(O)=C1,4.02
OC1=CC=C(C(=S)NC2=CC=C(Cl)C=C2Cl)C(O)=C1,4.26
Oc1c(cc(Cl)cc1Cl)C(=O)Nc1ccccc1,4.01
c1[n]c2ccccc2[n]c1-c1ccccc1,3.48
c1[n]c2ccccc2c([n]1)-c1ccccc1,2.71
c1ccccc1c2nc3ccccc3cn2,3.42
Nc1[n]c(cc2ccccc21)-c1cccc[n]1,2.74
Nc1cccc2cc3ccccc3cc21,3.69
c1c(cn2ccccc12)c3ccccc3,4.29
N1C2=CC=CC=C2C=C1C1=CC=CC=C1,4.21
CC1=NC(=CC=C1)C#CC1=CC=CC=C1,3.5
c1cccc(O)c1C=NNC(=O)c2cc(F)ccc2,3.41
OC1=C(\C=N\NC(=O)C2=CC(F)=CC=C2)C=CC=C1,3.41
COc2cc(OC)nc(Oc1cccc(c1C(O)=O)C(F)(F)F)n2,2.7
O=C(c1ccccc1)c1cc(ccc1)NS(=O)(=O)C(F)F,2.86
OC(=O)Cc1ccccc1Nc1c(F)cccc1F,3.57
c1cc(Cl)ccc1C(=O)CS(=O)(=O)c2ccccc2,2.69
c1cc(Cl)ccc1C2OC2c3ccccc3,4.54
C1=CC2=NN(C)N=C2C=C1NC(=O)c3ccc(Cl)cc3,3.13
NS(=O)(=O)C1=C(Cl)C=C(C=C1)[C@]1(O)NC(=O)C2=CC=CC=C12,0.24
c1cccc(O)c1C=NNC(=O)c2cc(Cl)ccc2,3.83
OC1=C(\C=N\NC(=O)C2=CC(Cl)=CC=C2)C=CC=C1,3.83
c1cc(OC)ccc1c2cc(C#N)c(Cl)nc2C,3.38
OC(=O)CC1=CC=CC=C1NC1=C(I)C=CC=C1Cl,4.8
Nc1cc2ccccc2c2ccccc21,3.56
Nc1[n]c2ccccc2c([n]1)-c1ccccc1,2.95
ClC(Cl)(Cl)C(c1ccccc1)c1ccccc1,4.87
c1c(N(=O)=O)cc2N=C(c3c(C)cccc3)Nc2c1,3.42
S=C=NC1=CC=C(CC2=CC=CC=C2)C=C1,4.4
S=C=NC(c1ccccc1)c2ccccc2,5.09
OC(=O)c1ccccc1NC(=O)c2c(O)cccc2O,3.52
CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O,4.0
OC(=O)c1ccccc1NC(=O)c2ccccc2O,3.94
Oc1ccccc1C(=O)NC(=O)c2ccccc2O,1.92
OC(=O)c1ccccc1NC(=O)c1ccccc1,3.54
Oc1ccccc1C(=O)NC(=O)c1ccccc1,1.38
C1=CC(=O)C=CC1=Nc2ccc(OC(=O)C)cc2,1.43
c1ccc2C(=O)C=C(N3CC=CC3)C(=O)c2c1,2.85
O=C1Nc2ccccc2C1c1ccccc1,2.59
c1ccc(Oc2ccccc2)cc1CC#N,3.03
CC(=O)N1C2=C(C=CC=C2)C2=C1C=CC=C2,3.4546
C1=CC2=NN(C)N=C2C=C1NC(=O)c3ccc(N(=O)=O)cc3,2.53
c1cccc(O)c1C=NNC(=O)c2ccc(N(=O)=O)cc2,3.03
OC1=C(\C=N\NC(=O)C2=CC=C(C=C2)N(=O)=O)C=CC=C1,3.03
OC(=O)c2ccc(C=Cc1ncc(N(=O)=O)n1C=C)cc2,2.68
OC(=O)C1=CC=C(\C=C\C2=NC=C(N2C=C)N(=O)=O)C=C1,2.68
CC1=CC=CC=C1C2=NC3=C(N2)C=C(C=C3)[N+](=O)[O-],3.42
Oc1ccc(F)cc1C(=O)Nc2ccc(Cl)cc2C,4.89
Cc2ccc(Cl)c(Cc1ccc(Cl)cc1Cl)c2,6.38
n1ccccc1c2cc3ccccc3cn2,3.05
OC(=O)c1ccccc1-c1ccccc1C(O)=O,2.07
OC(=O)C1c2ccccc2Oc2ccccc21,2.23
O=C(OC(=O)c1ccccc1)c1ccccc1,2.26
OC(=O)C1c2ccccc2Sc2ccccc21,2.57
c1ccc2C(c3ccccc3)OC(=O)c2c1,2.64
O=C(O)C(c(c(c1cccc2)ccc3)c3)c12,2.8
OC(=O)C1=C2C=CC=CC2=C2C=CC=CC12,2.8
O=C(c1ccccc1)C(=O)c1ccccc1,3.38
OC1=C2C=CC=CC2=CC2=CC=CC=C12,3.61
O=C1c2ccccc2Cc2ccccc21,3.66
[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O,1.7
[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)\C=N\N1CC(=O)NC1=O,1.7
OC1=CC=C(C(=S)NC2=CC=C(C=C2)C#N)C(O)=C1,2.41
[O-][n+]1o[n]c(c1-c1ccccc1)-c1ccccc1,3.64
Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O,3.0
O=C1Nc2ccccc2C(=N1)c1ccccc1,1.91
O=C1NN=C(c2ccccc21)c1ccccc1,2.48
C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=O)N2,2.53
O=C1N=C(Nc2ccccc21)c1ccccc1,2.53
c1ccccc1-c1[n]o[n]c1-c1ccccc1,3.83
O=C(OOC(=O)c1ccccc1)c1ccccc1,3.46
OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Br,4.64
CN(c1ccc(cc1)OC(=O)c1ccco1)C(=O)C(Cl)Cl,2.24
Oc1ccc(F)cc1C(=O)Nc2ccc(Br)cc2C,5.15
OC(=O)Cc1c(O)cccc1Nc2c(Cl)cccc2Cl,4.65
Oc1cc(Cl)c(Nc2ccccc2CC(O)=O)c(Cl)c1,3.7
Oc1ccc(Nc2c(Cl)cccc2Cl)c(CC(O)=O)c1,3.94
OC(=O)Cc1ccccc1Nc2cc(Cl)c(Cl)cc2,4.9
OC(=O)Cc1ccccc1Nc1cc(Cl)cc(Cl)c1,5.07
OC(=O)Cc1ccccc1Nc2c(Cl)ccc(Cl)c2,4.94
OC(=O)Cc1ccccc1Nc2c(Cl)c(Cl)ccc2,4.86
CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1,5.0
[Na+].[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,0.7
O=C(Cc1ccccc1)Nc1ccc(Cl)c(Cl)c1,4.47
C#CCOc1cc(OC(=O)N2CC(F)(F)CC2)c(Cl)cc1Cl,3.42
BrC1=CC=CC(=C1)C(=O)CC1=CC=CC=C1,3.77
CNC1=CC=C(C=C1)C1=NC2=C(S1)C=C(Br)C=C2,3.6
c1cccc(O)c1C=NNC(=O)c2cc(Br)ccc2,3.91
OC1=C(\C=N\NC(=O)C2=CC(Br)=CC=C2)C=CC=C1,3.91
c1cc(C)ccc1C=N(=O)c2ccccc2,2.41
O=CN(Cc1ccccc1)c1ccccc1,2.62
CCN(CC)CCC(=O)Nc1c(C)cccc1C,2.21
CCC1=CC=C(NS(=O)(=O)C2=CC=C(N)C=C2)C=C1,2.62
COC1=CC(=CC=C1C1=CN2CCCNC2=N1)C(N)=O,0.7
CNC(=O)NCCN1N=C(C=CC1=O)c1ccccc1,0.39
n1c(N)nc(N)c(Cc2ccccc2OCC=C)c1,2.31
CC(C)CN1C=NC2=C1C1=CC=CC=C1N=C2N,2.7
OS(=O)CNC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NCS(O)=O)C=C1,-2.8
CC(=O)Oc1ccccc1C(=O)OCC(=O)N(C)CC(=O)N,-0.46
C1C[C@H](N(C1)C(=O)COC(=O)C2=CC=CC=C2)C(=O)N,0.2
c1ccccc1C(=O)OCC(=O)N2CCCC2C(=O)N,0.2
CCNc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1,1.98
CN(C)c1ccc(cc1)S(=O)(=O)c1ccc(N)cc1,1.99
COc1cc2c(OC(C)C)c([s]c2cc1)C(=O)Nc1[nH][n][n][n]1,1.78
c1c(C)cc(C)cc1NS(=O)(=O)c2ccc(N)cc2,2.52
CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1,3.05
CCOC(=O)c1c[n]c[n]1C(C)c1ccccc1,3.05
CC[n]1cc[n]c1CC1COc2ccccc2O1,2.31
COc1cc(ccc1N)-c1cc(OC)c(N)cc1,1.81
c1c(CC)c(O)c(CC)cc1CC(C#N)C#N,4.12
Cc1cc(ccc1N)-c1cc(C)c(N)cc1,2.34
[I-].CCC[N+]1=CC=C(C=C1)C1=CC=CC=C1,-1.83
[I-].CC(C)[N+]1=CC=C(C=C1)C1=CC=CC=C1,-1.98
NC(=O)NCCCN1N=C(C=CC1=O)c1ccccc1,0.69
c1ccccc1C(=O)CSC2=NN=C(C(C)C)C(=O)N2N,2.07
CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2cc(C)nc(C)n2,-0.14
[Cl-].CN1C=C[N+](CCOCC2=CC=C(C=C2)N(=O)=O)=C1\C=N\O,-1.35
CCOC(=O)C(=C\C1=CC=CC=C1C)\C(C)=O,2.66
CC(=O)C(=Cc1ccccc1C)C(=O)OCC,2.66
CCOC(=O)C(=C\C1=CC(C)=CC=C1)\C(C)=O,2.8
CC(=O)C(=Cc1cc(C)ccc1)C(=O)OCC,2.8
CCOC(=O)C(=C\C1=CC=C(C)C=C1)\C(C)=O,2.63
CC(=O)C(=Cc1ccc(C)cc1)C(=O)OCC,2.63
CCOC(=O)CC(=O)\C=C\C1=C(C)C=CC=C1,2.66
c1cccc(C)c1C=CC(=O)CC(=O)OCC,2.66
CCOC(=O)CC(=O)\C=C\C1=CC=C(C)C=C1,2.63
c1cc(C)ccc1C=CC(=O)CC(=O)OCC,2.63
CCOC(=O)CC(=O)\C=C\C1=CC=CC(C)=C1,2.8
c1c(C)cccc1C=CC(=O)CC(=O)OCC,2.8
CCCCCOc1ccc2C=CC(=O)Oc2c1,3.92
c1cc2ccccc2cc1OCCCS(=O)C,2.42
c1ccc2C(C3CCCCC3)OC(=O)c2c1,3.34
CC(C)(C)OC1=CC=CC2=CC=CC=C12,5.24
N#CC1=CN=C(NC2=CC(CN3CCNCC3)=CC=N2)S1,0.72
CCC1COC(Cn2cncn2)(O1)c3ccc(cc3)N(=O)=O,1.52
c1ccccc1COC(=O)NCCn2c(C)ncc2N(=O)=O,1.69
[Br-].C(CC1=CC=CC=C1)C[N+]1=CC=CC=C1,-1.86
Ic3ccc(CN1CC(=NC1=O)N2CCOCC2)cc3,1.7
CS\C(C)=N/OC(=O)N(C)SN(C)C(=O)C1=CC(=CC=C1)C(F)(F)F,2.5
c1c(N(=O)(=O))cccc1C=C(C(=O)OCC)C(=O)OCC,2.71
CCOC(=O)C(=Cc1ccccc1[N+]([O-])=O)C(=O)OCC,2.54
C1C[C@H](N(C1)C(=O)COC(=O)C2=CC=CC=C2)C(=O)O,1.02
c1ccccc1C(=O)OCC(=O)N2CCCC2C(=O)O,1.02
c1cc(N)ccc1S(=O)(=O)c2c(OC)cc(OC)cc2,1.64
OCCN1C=CC(=O)C(O)=C1C(O)C1=CC=CC=C1,0.58
S1C=C(COC)N=C1c2ccc(C(C)C(=O)O)cc2,2.56
c1ccccc1ON2C(=O)C3(CCCC3)CC2=O,1.77
CCOC(=O)C(NC=O)=CC=CC1=CC=CC=C1,2.91
[H:10]\[C:9](\[CH:8]=[CH:7]/[C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]1)=[C:11](\[NH:17][CH:18]=[O:19])[C:12](=[O:13])[O:14][CH2:15][CH3:16],2.91
CCOC(=O)C(\NC=O)=C\C=C\C1=CC=CC=C1,2.91
CC(=O)C1=C(C)N=C(SCCOC2=CC=CC=C2)S1,3.86
S1C(C)=C(C)N=C1c2ccc(C(C)C(=O)O)cc2,3.36
S1C=C(CC)N=C1c2ccc(C(C)C(=O)O)cc2,3.75
S1C(CC)=CN=C1c2ccc(C(C)C(=O)O)cc2,3.72
Cc1cc(C)c(cc1)S(=O)(=O)c1ccc(N)cc1,2.71
CCCCNC1=CC(=O)c2ccccc2C1=O,3.11
COC1=CC=C(NC2=CC=C(OC)C=C2)C=C1,3.19
N#CCSCC(=O)NC1C2SCC(CSC3=NN=NN3C)=C(C(=O)O)N2C1=O,-0.62
NC1=NC(=NC(O\N=C\C2=CC=C(C=C2)[N+]([O-])=O)=N1)N1CCOCC1,3.18
CCOC(=O)C(=Cc1ccc(cc1)[N+]([O-])=O)C(=O)OCC,3.03
NCc1ccccc1Sc1ccccc1CO,2.39
CC(SC)=NOC(=O)N(C)SN(C)C(=O)c1cc(C(F)(F)F)ccc1,2.5
C1C=C2C=CC3=CC2=C1CCCCC3,5.07
CC1c2ccc(cc2OC(=O)C=1Cl)OP(=S)(OCC)OCC,4.13
Cc1cccc(C)c1N(C1CCOC1=O)C(=O)CCl,1.39
NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C1CC2CC1C=C2,1.95
Clc1ccccc1CN2CC(=NC2=O)N3CCOCC3,1.0
Clc3cccc(CN1CC(=NC1=O)N2CCOCC2)c3,1.3
CC(Cl)C(=O)Nc1ccc(cc1)C2=NNC(=O)CC2C,1.4
N1=CN=CN1C2CCCCC2(O)c3ccccc3Cl,2.68
Clc1ccc(cc1)N2CC(=NC2=O)N3CCCCC3,2.3
Cc1cccc(C)c1N(C[n]1ccc[n]1)C(=O)CCl,2.13
Cc1c(Cl)cc(cc1Cl)C(=O)NC(C)(CC)C(=O)CCl,3.76
C1=CC2=NN(C3CCCCC3)N=C2C=C1NC(=O)C(Cl)Cl,3.87
CCOCCO\N=C\NC1=CC(Cl)=C(OCC#C)C(Cl)=C1,3.7
CCOCCON=CNc1cc(Cl)c(OCC#C)c(Cl)c1,3.7
CCC(C)O\N=C\NC1=CC(Cl)=C(OCC#C)C(Cl)=C1,4.2
CCC(C)ON=CNc1cc(Cl)c(OCC#C)c(Cl)c1,4.2
CCCCO\N=C\NC1=CC(Cl)=C(OCC#C)C(Cl)=C1,4.4
CCCCON=CNc1cc(Cl)c(OCC#C)c(Cl)c1,4.4
Brc3ccc(CN1CC(=NC1=O)N2CCOCC2)cc3,1.4
c1cc2C(=O)C(C)=C(C(C)C)Oc2cc1OC,3.39
CCCCC1=CC(=C2C=CC=CC=C12)S(=O)(=O)O[Na],-0.05
[Na+].CC(C)C1=CC2=C(C=C(C)C2=CC=C1)S([O-])(=O)=O,-0.88
COC(C=CC(C=C(C(OCC)=O)NC=O)=C1)=C1OC,1.97
CCOC(=O)/C(=C\C1=CC(=C(C=C1)OC)OC)/NC=O,1.97
c1ccccc1C(=O)OCC(=O)N(C)CC(=O)OCC,1.56
CC(=O)Oc1ccccc1C(=O)OCCN(C)C(=O)C,1.46
C#CCOC(=O)Nc1cc(OCC)c(OCC)cc1,2.68
c1ccccc1C(=O)OCC(=O)N2CCCCC2,1.95
CC(=O)Nc1ccc2C(CCCC)OC(=O)c2c1,2.77
O1CCN(C)CC1(OCC#C)c2ccccc2,1.87
CN1CCOC(C1)(C2=CC=CC=C2)OCC#C.Cl,1.87
O=C(NC1CCCC1)\C=C\C1=CC=CC=C1,2.74
O=C(C=CC1=CC=CC=C1)N1CCCCC1,2.74
COc1cc(Cc2c[n]c(N)[n]c2N)cc(OC)c1C(N)=O,-0.85
CCN1C=C(C(O)=O)C(=O)c2c[n]c([n]c12)N1CCNCC1,-2.15
CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1N1N=CC(=O)NC1=O,-0.2
CC(=O)OCC1OC(C(OC(C)=O)C1OC(C)=O)N1N=CC(=O)NC1=O,-0.2
CCOC(=O)C1=CC=C(C=C1)\N=N\N(C)C(=O)OCOC(C)=O,3.44
CCOC(=O)c1ccc(N=NN(C)C(=O)OCOC(C)=O)cc1,3.44
[Cl-].CN1C=C[N+](COCCS(=O)(=O)C2=CC=CC=C2)=C1\C=N\O,-2.39
O=C1C(N2CC2)=C(C)C(=O)C(N3CC3)=C1CCOC(=O)N,0.16
CC(C)C1(C)N=C(NC1=O)c2ncc(CO)cc2C(O)=O,-0.21
[H:12]\[C:11](=[C:13](\[NH:19][CH:20]=[O:21])[C:14](=[O:15])[O:16][CH2:17][CH3:18])[C:10]1=[CH:1][C:2]([O:3][CH3:4])=[C:5]([O:6][CH3:7])[CH:8]=[CH:9]1,1.97
CN(CCO)C(=O)COC(=O)C1=CC=CC=C1OC(C)=O,0.06
CSc2cnc(C1=NC(C)(C(C)C)C(=O)N1)c(c2)C(O)=O,0.75
CC(C)OC(=O)C1=CC(=CC(=C1)C(=O)OC(C)C)[N+]([O-])=O,2.04
CCC#C[C@@H](C)[C@]1(CC=C)C(=O)NC(=O)N(C)C1=O,2.8
CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O,1.8
O=C1NC(=O)NC(=O)C1(CC)C2=CC(C3)CCC3C2,2.53
c1cc2C(NC(=O)CN3CCCC3)COc2cc1,1.76
O=C1C(N2CCCC2)=CC(=O)C(N3CCCC3)=C1,1.97
N1C(=O)C(CCCC)(c2ccncc2)CCC1=O,1.68
CC1=CC=CC2=NC(CCC)=C(CC)C(=O)N12,2.37
CC(C)(C)C1=CC(CC2=CC=CC=C2)=NN1,4.35
CCOC(=O)CN(C(=O)CCl)c1ccccc1CC,2.57
CCC(C)NC(=O)C=C(C)c1ccc(Cl)cc1,3.92
CCC(C)NC(=O)\C=C(/C)C1=CC=C(Cl)C=C1,3.92
CCCN(CC1CC1)C(=S)NC1=CC(=CC=C1Cl)[N+]([O-])=O,4.1
[CH3:18][C:17]([CH3:19])([CH3:20])[C@@H:15]([OH:16])[CH:9]([O:8][C:7]1=[CH:1][CH:2]=[C:3]([Cl:4])[CH:5]=[CH:6]1)[N:10]1[CH:14]=[N:13][CH:12]=[N:11]1,2.9
CC(C)(C)[C@H](O)[C@H](OC1=CC=C(Cl)C=C1)N1C=NC=N1,3.28
[CH3:21][CH2:20][CH2:19][S:18][P@@:13](=[O:14])([O:15][CH2:16][CH3:17])[O:12][C:11]1=[CH:22][N:8]([N:9]=[CH:10]1)[C:7]1=[CH:1][CH:2]=[C:3]([Cl:4])[CH:5]=[CH:6]1,3.77
c1cc(Cl)ccc1n2ncc(OP(=O)(OCC)SCCC)c2,3.77
C1N=C(N)OC1CN(C2)CCN(C2)c3cc(Cl)c(Cl)cc3,2.4
CCOC(=O)C(C)(CC=C)S(=O)(=O)c1ccc(cc1)N(=O)=O,2.3
CC(C)OC(=O)C1(CCC1)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O,2.36
COc2cnc(C1=NC(C)(C(C)C)C(=O)N1)c(c2)C(O)=O,0.61
CC(N)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O,-2.21
CCOC(=O)C(=Cc1ccccc1)C(=O)OCC,3.13
c1cc2OCC(NC(=O)CN3CCCC3)c2cc1Cl,2.47
COC(=O)C1=C(N[C@@H](NC(C)=O)C(Cl)(Cl)Cl)SC2=C1CCCC2,5.04
CC1(CCCCC1)C(=O)Nc1ccc(O)c(Cl)c1Cl,3.51
[CH3:20][CH2:19][CH2:18][CH2:17][C@:9]([OH:16])([CH2:10][N:11]1[CH:15]=[N:14][CH:13]=[N:12]1)[C:3]1=[CH:4][CH:5]=[C:6]([Cl:8])[CH:7]=[C:2]1[Cl:1],3.9
CCCCC(O)(C[n]1c[n]c[n]1)c1ccc(Cl)cc1Cl,3.9
COC(=O)C1(CCCCC1)S(=O)(=O)c1ccc(Br)cc1,2.94
CC1=CC=CC(C)=C1N(Br)C(=O)COC(=O)CNCC(O)=O,-0.28
Cc1ccc(Br)c(C)c1NC(=O)CN(CC(=O)O)CC(=O)O,-0.28
CC(=O)Oc1ccccc1C(=O)OCOC(=O)CCC,2.5
CCCC1=CC(=C2C=CC=CC(OC)=C12)S(=O)(=O)O[Na],-0.63
c1cc(OC)cc(OC)c1C=C(C(=O)C)C(=O)C,1.88
CCOC(=O)C(=C/C1=CC(OC)=CC=C1)\C(C)=O,2.34
CCOC(=O)C(=C\C1=CC=CC(OC)=C1)\C(C)=O,2.34
CC(=O)C(=Cc1cc(ccc1)OC)C(=O)OCC,2.34
CCOC(=O)C(=C/C1=CC=C(OC)C=C1)\C(C)=O,2.46
CCOC(=O)C(=C\C1=CC=C(OC)C=C1)\C(C)=O,2.46
CC(=O)C(=Cc1ccc(cc1)OC)C(=O)OCC,2.46
CCOC(=O)C(=C\C1=CC=CC=C1OC)\C(C)=O,2.39
CC(=O)C(=Cc1ccccc1OC)C(=O)OCC,2.39
O=C(CN1CCOCC1)NC1COc2ccc(Cl)cc21,1.55
CN1CCN(CC1)C2=NC(=O)N(C2)c3ccc(Cl)cc3,2.2
C[C@H](NC(=O)[C@@H](N)CC1=CNC2=C1C=CC=C2)C(O)=O,-1.98
CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O,4.69
[CH3:16][CH:15]([CH3:17])[C@@:13]1([CH3:14])[N:12]=[C:11]([NH:20][C:18]1=[O:19])[C:10]1=[C:4]([CH:5]=[C:6]([CH3:7])[CH:8]=[N:9]1)[C:2]([OH:1])=[O:3],2.47
Cc1c[n]c(c(c1)C(O)=O)C1NC(C)(C(C)C)C(=O)N=1,2.47
CC(C)C1(C)N=C(NC1=O)C1=NC=C(C)C=C1C(O)=O,2.47
COC1=CC(=CC=C1C1=CN2CCCNC2=N1)S(C)=O,0.63
COC1=CC(=CC=C1C1=CN2CCNCC2=N1)S(C)=O,1.11
c1cc(N)ccc1S(=O)(=O)Nc2ccc(N(C)C)cc2,1.57
O=C1N=C(CN1Cc2ccccc2)N3CCOCC3,0.5
c1cc2C(=O)N3CN(CCC)C(C)C3=Nc2cc1,1.4
CN[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(N)=O,0.9
C1CN2CC3=C(CC2CN1)C1=CC=CC=C1N3,0.36
CCOP(=S)(OC1C=CC(=O)N(N=1)c1ccccc1)OCC,3.2
c1cc2C3CC=CCC3(NC)Cc2cc1,3.28
c1nc(N)nc(N)c1Cc2c(I)c(OC)c(OC)c(OC)c2,1.79
CCN(CC)c1ccc(cc1)n2c(nn(C)c2=S)C(F)(F)F,3.79
FC(F)(F)C1=CC=CC=C1NC(=O)NC1CCCCC1,4.0
CC(C)(C)OC(=O)C1(CC1)S(=O)(=O)c1ccc(Cl)cc1,2.68
[CH3:16][CH2:15][O:14][P:12](=[S:13])([O:17][CH2:18][CH3:19])[S:11][C@H:8]([CH2:9][Cl:10])[N:7]1[C:5](=[O:6])[C:4]2=[C:22]([CH:23]=[CH:1][CH:2]=[CH:3]2)[C:20]1=[O:21],4.69
CCOP(=S)(OCC)S[C@@H](CCl)N1C(=O)C2=CC=CC=C2C1=O,4.69
CCNC(=S)NN=C(c1ccccn1)c2ccccn2,1.23
CC(C)OC1=C(SC2=C1C=C(C=C2)OC)C(=O)NC3=NNN=N3,1.78
O=C(Cc1ccccc1)Nc1ccccc1,2.7
Fc1ccc(cc1Cl)N2CC(=CC2=O)N3CCOCC3,2.2
S1C(CC)=CN=C1c2ccc(C(C)C(=O)O)cc2F,4.1
CCOc1ccc(cc1)C2(CC(F)(F)C2(F)F)C(=O)OC,4.06
[Cl-].CN1C=C[N+](COCC2=CC=C(C=C2)C(F)(F)F)=C1\C=N\O,-0.18
ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2,2.9
ClC1=C(SC2=CC=CC=C12)C(=O)NC[C@@H]1CCCO1,3.56
S1C(C)=C(C)N=C1c2ccc(C(C)C(=O)O)cc2Cl,3.94
S1C=C(CC)N=C1c2ccc(C(C)C(=O)O)cc2Cl,4.28
S1C(CC)=CN=C1c2ccc(C(C)C(=O)O)cc2Cl,4.39
NS(=O)(=O)c1cc2c(cc1Cl)NC(Cc1ccccc1)NS2(=O)=O,0.93
OCC(O)Cn1cnc2C(=O)NC(Nc3ccccc3)=Nc12,0.4
CCOC(=O)CO\N=C\NC1=CC(Cl)=C(OCC#C)C(Cl)=C1,3.6
CCOC(=O)CON=CNc1cc(Cl)c(OCC#C)c(Cl)c1,3.6
[Cl:4][C:3]1=[CH:2][CH:1]=[C:8]([C@@H:9]([CH2:14][N:15]2[CH:19]=[CH:18][N:17]=[CH:16]2)[O:10][CH2:11][CH:12]=[CH2:13])[C:6]([Cl:7])=[CH:5]1,3.82
C=CCOC(C[n]1c[n]cc1)c1ccc(Cl)cc1Cl,3.82
CN1C(=C2C(=NC1=O)N(C=N2)CCOC3=CC=C(C=C3)Br)N,1.73
CN1C(=O)Nc2c([n]c[n]2CCOc2ccc(Br)cc2)C1=N,1.73
CN1C(=C2C(=NC1=O)N=CN2CCOC3=CC=C(C=C3)Br)N,1.25
CN1C(=O)Nc2[n]c[n](CCOc3ccc(Br)cc3)c2C1=N,1.25
S1C=C(CC)N=C1c2ccc(C(C)C(=O)O)cc2F,4.16
S1C(C)=C(C)N=C1c2ccc(C(C)C(=O)O)cc2F,3.74
C(C1=NCCN1)C1=CC=CC2=CC=CC=C12,3.881
c1cc(C)ccc1C(=O)N(N)c2ccccc2,3.0
s1cccc1CC(=O)NC2C(=O)N3C(C(=O)O)=C(C)CSC23,0.61
CCOC(=O)C1=CN=C(NS(=O)(=O)C2=CC=CC=C2)C=C1,2.08
Cc2ccc(CO)c(C=NNC(=O)c1ccco1)c2O,2.67
CC1=CC=C(CO)C(\C=N\NC(=O)C2=CC=CO2)=C1O,2.67
CCNC(=O)c1cccc2C(=O)N(CC)C(=O)C(=O)c12,0.3
Cc2ccc(CO)c(C=NNC(=O)c1cccs1)c2O,3.03
CC1=CC=C(CO)C(\C=N\NC(=O)C2=CC=CS2)=C1O,3.03
S1C=C(C(=O)NC)N=C1c2ccc(C(C)C(=O)O)cc2,2.45
c1cc(C)ccc1S(=O)(=O)NC(=O)Nc2ccccc2,3.11
CO\N=C\NC1=CC=C(OCC#C)C(OCC#C)=C1,1.6
CON=CNc1ccc(OCC#C)c(OCC#C)c1,1.6
c1cnccc1c2cnc(OCCOC(=O)C)cc2,1.92
c1ccc2N=C(C3C(C4)C=CC4C3)NS(=O)(=O)c2c1,2.06
C1C2CC(C1C=C2)C3=NS(=O)(=O)C4=CC=CC=C4N3,2.06
c1cc(OC)ccc1C(=O)N(N)c2ccccc2,2.83
Nc1ccccc1NC(=O)Cc1ccccc1,1.45
Nc1cc(ccc1)NC(=O)Cc1ccccc1,1.59
C=C(c2ccccc2OCC=C)n1cncc1,2.79
C1=CC(=O)C=CC1=Nc2ccc(N(C)C)cc2,2.02
[H]C1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])[H],5.08
CC1=CC=C(CC2=CC=CC=C2)C=C1,5.09
S1C=C(C=C)N=C1c2ccc(C(C)C(=O)O)cc2,3.62
c1ccccc1NC(=O)COc2ccccc2,2.73
Oc1ccccc1NC(=O)Cc1ccccc1,2.4
c1cccc(O)c1CNC(=O)c2ccccc2,2.55
c1ccc2C(=O)C=C(N3CCCC3)C(=O)c2c1,2.89
Oc1ccc(cc1)NC(=O)Cc1ccccc1,1.82
Oc1ccc(CNC(=O)c2ccccc2)cc1,1.87
Oc1cc(ccc1)NC(=O)Cc1ccccc1,2.22
NC1=CC=C(C=C1)C(=O)OCC1=CC=CC=C1,3.56
COc1ccc2C(C)=CC(=O)n3c(C)cc1c23,2.84
Cc3cc1c(ccc2c(C)cc(=O)n(C)c12)o3,3.08
CC1=C(C)C2=C3NC(=O)C=C(C)C3=CC=C2O1,3.18
CC1=COC2=C1C1=C(C=C2C)C(C)=CC(=O)N1,3.13
COC1=CC=C(\C=[N+](/[O-])C2=CC=CC=C2)C=C1,1.94
COc1ccc(C=N(=O)c2ccccc2)cc1,1.94
c1ccccc1Oc2cc(C(=O)NC)ccc2,2.86
CC(=O)Nc1c(Oc2ccccc2)cccc1,2.37
CC(=O)Nc1ccc(cc1)Oc1ccccc1,3.13
Cc1cc(O)c(cc1)NC(=O)c1ccccc1,3.08
Cc1cc(ccc1)Nc1ccccc1C(O)=O,4.88
OC(=O)Cc1ccccc1Nc1ccccc1,3.49
CC1=CC=C(C=C1)C(=O)C1=CN(CC(O)=O)C=C1,1.27
CC(C1=CC=CC=C1)C1=CC=CC=C1,4.8
CC1=C(C=CC=C1OCC1=CC=CC=C1)[N+]([O-])=O,4.41
c1cc(C)ccc1c2ccc(C)cc2,5.09
CN(C(=S)c1ccccc1)c1ccccc1,3.12
c1ccccc1N(c2ccccc2)C(=S)C,2.83
CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-],0.9
CC(=O)Oc1ccccc1C(=O)OCN2C(=O)CCC2=O,0.5
CCOC(=O)c1cccc2C(=O)N(CC)C(=O)C(=O)c12,1.31
COC1=CC=C(C=C1)C(=O)C1=CN(CC(O)=O)C=C1,1.57
COC1=CC=C(C=C1)C(=O)C1=CC=CN1CC(O)=O,1.65
c1cc(N)cc(O)c1C(=O)Oc2ccccc2OC,2.88
c1cc(N)cc(O)c1C(=O)Oc2ccc(OC)cc2,3.07
c1cc(N)cc(O)c1C(=O)Oc2cccc(OC)c2,3.25
S1C=C(C(=O)C)N=C1c2ccc(C(C)C(=O)O)cc2,2.65
COC1=CC=CC(NC(=S)C2=CC=C(O)C=C2O)=C1,3.54
CC(=O)c1ccc(cc1)S(=O)(=O)c1ccc(N)cc1,1.67
Cc1ccccc1OC(=O)c1ccc(N)cc1O,3.14
Cc1cc(ccc1)OC(=O)c1ccc(N)cc1O,3.64
Cc1ccc(cc1)OC(=O)c1ccc(N)cc1O,3.38
Cc3oc2nc1oc(=O)c(C)c(C)c1cc2c3C,2.71
COc1cc(ccc1)Nc1ccccc1C(O)=O,4.31
CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)O,0.61
CCOC1=CC=C(NS(=O)(=O)C2=CC=C(C=C2)[N+]([O-])=O)C=C1,2.24
C1=CC(=C(C=C1N)S(=O)(=O)[O-])C=CC2=C(C=C(C=C2)N)S(=O)(=O)[O-].[Na+].[Na+],-4.95
c1cnccc1c2cnc(NCCOC(=O)C)cc2,2.0
[CH3:14][N:13]([CH3:15])[C:12]1=[CH:16][CH:17]=[C:9]([CH:10]=[CH:11]1)\[N:1]=[N:2]/[C:3]1=[CH:8][CH:7]=[CH:6][CH:5]=[CH:4]1,4.58
CN(C)C1=CC=C(C=C1)\N=N\C1=CC=CC=C1,4.58
CN(C)c1ccc(cc1)N=Nc1ccccc1,4.58
Cc1cc([n]c(Nc2ccccc2)[n]1)C1CC1,4.0
C(NCc1ccccc1)c1ccccc1,2.67
CNC(C1=CC=CC=C1)C1=CC=CC=C1,4.22
CN(Cc1ccccc1)c1ccccc1,4.22
Cc1cccc(C)c1Cc2ccccn2,3.48
c1c(F)cccc1C=C(C(=O)OCC)C(=O)OCC,3.19
CCOC(=O)C(=Cc1ccc(F)cc1)C(=O)OCC,3.1
Fc1ccccc1C=C(C(=O)OCC)C(=O)OCC,3.04
[Cl-].CN1C=C[N+](CCN(C2=CC=CC=C2)S(=O)(=O)C(F)(F)F)=C1\C=N\O,-0.53
CC(C)(C)S(=O)(=O)C(=C\NC1=CC=C(OC(F)(F)F)C=C1)\C#N,4.28
CCOC(=O)C(=Cc1cc(Cl)ccc1)C(=O)OCC,3.49
CCOC(=O)C(=Cc1ccc(Cl)cc1)C(=O)OCC,3.96
CCOC(=O)C(=Cc1ccccc1Cl)C(=O)OCC,3.15
CCOC(=O)c1cc(c(Cl)cc1NCc2ccco2)S(=O)(=O)N,2.67
Clc1ccc(cc1)N2CC(=CC2=O)N3CCOCC3,1.9
ClC1=CC=C(C=C1)C1=CNC=C1N1CCOCC1,3.2
[Cl-].CC(=O)C[N+]1=C(\C=N\O)N(CC2=CC=CC=C2)C=C1,-1.26
COC(=O)CNC(=O)Cn2c(C)nc1ccccc1c2=O,0.4
CCN(CC)C(=O)Oc1cc(OCC#C)c(Cl)cc1Cl,3.95
NS(=O)(=O)c1ccc2NC(Cc3ccccc3)NS(=O)(=O)c2c1,1.03
COCCn1cnc2C(=O)NC(Nc3ccccc3)=Nc12,1.2
COc1cc(Cc2c[n]c(N)[n]c2N)cc(OC)c1C#N,1.39
CCOC1=C(CNC2=C3N=CN=C3N=CN2)C=CC=C1,2.72
CCOC1=CC=CC=C1CNC1=NC=NC2=C1N=CN2,2.72
CCOC1=CC(CNC2=C3N=CN=C3N=CN2)=CC=C1,2.57
CCOC1=CC=CC(CNC2=NC=NC3=C2N=CN3)=C1,2.57
CCOC1=CC=C(CNC2=C3N=CN=C3N=CN2)C=C1,2.6
CCOC1=CC=C(CNC2=NC=NC3=C2N=CN3)C=C1,2.6
C(CNC1=C2N=CN=C2N=CN1)CC1=CC=CC=C1,2.85
C(CNC1=NC=NC2=C1N=CN2)CC1=CC=CC=C1,2.85
CCC1=C(CNC2=C3N=CN=C3N=CN2)C=CC=C1,2.92
CCC1=CC=CC=C1CNC1=NC=NC2=C1N=CN2,2.92
CCC1=CC(CNC2=C3N=CN=C3N=CN2)=CC=C1,2.98
CCC1=CC=CC(CNC2=NC=NC3=C2N=CN3)=C1,2.98
CCC1=CC=C(CNC2=C3N=CN=C3N=CN2)C=C1,3.17
CCC1=CC=C(CNC2=NC=NC3=C2N=CN3)C=C1,3.17
Cc1[n]c(NCCN)c(cc1-c1cc[n]cc1)C#N,1.91
CCN(CC)C(=O)C(=C/C1=CC(O)=C(O)C(=C1)[N+]([O-])=O)\C#N,2.25
CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N,2.8
Clc1ccc(cc1)N2CC(=CC2=O)N3CCCC3,2.6
C1CC1(C(CC2=CC=CC=C2Cl)(CN3C(=S)N=CN3)O)Cl,4.05
Nc1cc(c(cc1)C=Cc1ccc(N)cc1S(O)(=O)=O)S(O)(=O)=O,-1.7
OC(c(cccc1)c1)c(ccc(c2)C)c2,3.13
OC(c(cccc1)c1)c(c(ccc2)C)c2,3.06
[CH3:1][CH2:2][O:3][P@:4](=[S:5])([O:6][C:7]1=[CH:12][CH:11]=[C:10]([CH:9]=[CH:8]1)[N:13](=[O:14])=[O:15])[C:16]1=[CH:21][CH:20]=[CH:19][CH:18]=[CH:17]1,4.78
[H][C@]12SCC(CSC3=NN=C(C)S3)=C(N1C(=O)[C@H]2NC(=O)CN1C=NN=N1)C(O)=O,-0.58
CC1=NN=C(SCC2=C(N3[C@@H](SC2)[C@@H](NC(=O)CN2C=NN=N2)C3=O)C(O)=O)S1,-0.58
CC1=NN=C(SCC2=C(N3C(SC2)C(NC(=O)CN2C=NN=N2)C3=O)C(O)=O)S1,-0.58
CCN1C=C(C=N1)C1=NN2C=NC3=C(C(C)=C(C)S3)C2=N1,3.77
CN(C)C1=C2SC(=S)N(C2=NC(C)=N1)C1=CC=CC=C1,3.62
C(CC1=CNC=N1)SC1=NC(=CN1)C1=CC=CC=C1,2.62
N1=CNC=C1CCSC2=NC=C(c3ccccc3)N2,2.62
COc1cc(NS(C)(=O)=O)ccc1c3cn2cccnc2n3,0.72
OCc1cnc(C)c(O)c1C=NNC(=O)c2ccncc2,1.14
CC1=NC=C(CO)C(\C=N\NC(=O)C2=CC=NC=C2)=C1O,1.14
COc1cc(ccc1c3cn2cc(N)cnc2n3)S(C)=O,0.37
c1cc(S(=O)C)cc(OC)c1C2=Nc3ncc(N)cc3N2,0.33
c1cc(OC)cc(OC)c1C2=Nc3ncc(N)cc3N2,1.62
COc1ccc(c(OC)c1)c3cn2cc(N)cnc2n3,1.68
c1cnccc1c2cnc(NCCCO)c(C#N)c2,1.42
CC1CC(=O)NN=C1c2ccc(cc2)n3ccnc3,1.29
c1cnccc1c2cnc(NCC(O)C)c(C#N)c2,0.79
[CH3:14][C:10]1=[CH:11][CH:12]=[CH:13][CH:15]=[C:9]1[C@@H:2]([OH:1])[C:3]1=[CH:8][CH:7]=[CH:6][CH:5]=[CH:4]1,3.06
CC1=CC=C(C=C1)[C@@H](O)C1=CC=CC=C1,3.13
O1C(c2c(Cl)cc(Cl)cc2)(Cn3ncnc3)OC(COC)C1,2.21
C(OCc1ccccc1)c1ccccc1,3.31
Clc1cccc(Cl)c1CN2CC(=NC2=O)N3CCOCC3,1.3
[CH3:20][CH2:19][C@H:18]1[CH2:17][O:16][C:9]([CH2:10][N:11]2[CH:15]=[N:14][CH:13]=[N:12]2)([O:21]1)[C:8]1=[C:2]([Cl:1])[CH:3]=[C:4]([Cl:5])[CH:6]=[CH:7]1,3.03
N1=CN=CN1C2CCCCC2(O)c3cc(Cl)ccc3Cl,3.24
CCOC(=O)C(=Cc1ccc(Br)cc1)C(=O)OCC,4.02
CCCN1C(=O)N(C=C(Br)C1=O)C1=CC=CC=C1C,2.82
O=S(Cc1ccccc1)Cc1ccccc1,1.99
CCOC(=O)C(=C\C1=CC2=C(OCO2)C=C1)\C(C)=O,2.35
CC(=O)C(=Cc1cc(OC2)c(O2)cc1)C(=O)OCC,2.35
C=CCOC(=O)c1ccccc1C(=O)OCC=C,3.23
OC(=O)CCCOc1cccc2ccccc21,3.5
c1cc2c(OCC(=O)OCC)cccc2cc1,2.9
COC(=O)CC1=CC2=C(C=C1)C=C(OC)C=C2,3.04
o1cc(COC(=O)C)cc1Cc2ccccc2,3.24
s1c(C(=O)C)c(C)c(c2ccccc2)c1S(=O)C,3.26
CCCCSC1=CC(=O)c2ccccc2C1=O,3.29
[OH:8][C@H:7]([C@@H:9]([OH:16])[C:10]1=[CH:15][CH:14]=[CH:13][CH:12]=[CH:11]1)[C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]1,1.91
C1=CC=C(C=C1)[C@H]([C@H](C2=CC=CC=C2)O)O,1.91
c1ccccc1C(O)C(O)c2ccccc2,1.91
C(COc1ccccc1)Oc1ccccc1,3.81
O=C2c1ccccc1c3cc(ccc23)N(=O)=O,3.06
[O-][N+](=O)c1ccc(cc1)Oc1ccc(cc1[N+]([O-])=O)C(F)(F)F,3.65
[O-][N+](=O)c1ccc(cc1)Oc1ccc(cc1Cl)C(F)(F)F,4.54
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)N(CC#C)C2=O,2.28
c1ccccc1C(=O)OCC(=O)N(CC)CCO,0.93
NC(=O)c1ccccc1OCOC(=O)C(C)(C)C,2.0
CCN(CC)C(=O)COC(=O)c1ccccc1,2.06
CCC(CC)(C(N)=O)c1cc2OCOc2cc1,1.59
c1ccccc1C(=O)OCC(=O)NCCCC,2.36
c1ccccc1C(=O)OCCCC(=O)N(C)C,1.86
c1ccccc1C(=O)OCC(=O)NC(C)(C)C,2.26
CN(C)CCOC(=O)c1ccc(C(=O)C)cc1,1.57
c1ccccc1OCC(=O)N2CCCCC2,1.81
COc1ccc(cc1)C(=O)N1CCCCC1,2.4
CCCC(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)I)O,0.87
O=C(Cc1ccccc1)N1CCCCC1,2.44
c1ccccc1C2=CCN(CCO)CC2,2.0
CCN(C(=O)C=CC)C1=CC=CC=C1C,2.9
O=C(NC(C)CC)C=Cc(cccc1)c1,2.85
CCC(C)NC(=O)\C=C\C1=CC=CC=C1,2.85
Cc1cc(ccc1)C(=O)N1CCCCC1,2.6
C1CCCCN1C(=O)c2ccc(C)cc2,2.8
CC(=O)c1ccc(cc1)N1CCCCC1,3.13
COc1cc(Cc2c[n]c(N)[n]c2N)cc(OC)c1N,0.83
Oc1ccccc1C(=O)OCC(=O)N(CC)CC,1.99
CCCOC(=O)c1c[n]c(cc1)C(=O)OCCC,3.57
c1cc(C=NO)cc(OC)c1OCCOC(=O)CC,1.52
CCC(=O)OCCOC1=C(OC)C=C(\C=N\O)C=C1,1.52
COCCN1CCc2cccc(Cl)c2CC1,3.0
O1C(c2cc(Cl)ccc2)CN(C(C)C)CC1,3.27
O1CC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1NC(=O)N(N=O)CCl,1.13
NS(=O)(=O)c1cc2c(cc1Cl)NC(CC1CCCC1)NS2(=O)=O,1.27
O=C(NN1CCCCCC1)NS(=O)(=O)c1ccc(Cl)cc1,1.64
N(N=O)(CCCl)C(=O)NC(C)(C)Cc1ccccc1,3.73
NC(=O)NCCN1CCC2=CC=CC(Cl)=C2CC1,2.07
CCCN1CCC2=CC=CC(Cl)=C2CC1,3.5
N[C@H](CC1=CC=C(C=C1)N(CCCl)CCCl)C(O)=O,-0.52
N[C@@H](CC1=CC=C(C=C1)N(CCCl)CCCl)C(O)=O,-0.52
NC(Cc1ccc(cc1)N(CCCl)CCCl)C(O)=O,-0.52
NC(CC(O)=O)C1=CC=C(C=C1)N(CCCl)CCCl,-0.52
CCN(CC)CCNC(=O)c1cc(Cl)cc(Cl)c1,3.77
CC1=CC=C(N[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O)C=C1Br,2.28
CCOc1ccc(NC(=O)OCCBr)cc1OCC,2.78
CCC(CC)(C(=O)OC)S(=O)(=O)c1ccc(cc1)N(=O)=O,2.24
c1ccccc1C(=O)OCC(=O)NC(CO)(CO)CO,0.25
c1ccccc1C(=O)OCC(=O)N(CCO)CCO,0.17
CCC(=O)OCCOC1=C(OC)C=C(CN=O)C=C1,1.52
CC(=O)c1cc(ccc1)N1C(N)=NC(N)=NC1(C)C,-0.22
c1cc(C(=O)C)ccc1N2C(N)=NC(N)=NC2(C)C,-0.04
Nc2nc(N)c1c(cccc1n2)N3CCCCC3,2.66
c1ccc2nnn(CCCCC(=O)OCC)c2c1,2.2
O=NN1C(C)CN(C(=O)c2ccccc2)CC1C,1.04
[Cl-].CCC(OC[N+]1=C(\C=N\O)N(\C=C\C)C=C1)C#C,-0.94
[Cl-].C\C=C\N1C=C[N+](COCCCC#C)=C1\C=N\O,-1.37
[Cl-].CN1C=C[N+](COC2(CCCC2)C#C)=C1C=NO,-0.99
[Cl-].CN1C=C[N+](COC2CCCC2C#C)=C1C=NO,-1.28
c1cc(CCCC)ccc1Cn2ncnc2,2.81
C1CC2c3ccccc3CC2(N)CC1,2.94
C[C@@H](CC1=CC=CC=C1)N(C)CC#C,2.9
CC(CC1=CC=CC=C1)N(C)CC#C,2.9
C1CC(CC2)(c3ccccc3)CCN12,2.54
CCN1CC=C(CC1)c1ccccc1,3.18
CN[C@H]1C[C@@H]2CC[C@H]1C3=CC=CC=C23,2.59
CN[C@@H]1C[C@@H]2CC[C@H]1C3=CC=CC=C23,2.68
c1cccc(C)c1C2=CCN(C)CC2,3.1
CN1CCC(=C(C)C1)c2ccccc2,3.18
CN1CCC2CC1CC3=CC=CC=C23.Cl,-1.65
CC1=CC=CC=C1C2=CCN(CC2)C.Cl,3.1
CCOC(=O)CCCC[n]1[n]c2ccccc2[n]1,2.85
CCOC(=O)CCC(C)n1nnc2ccccc12,2.64
n1c(N)nc(N)c(Cc2ccc(N(C)C)cc2)c1,1.82
C1=CC2=NN(C(C)CCC(=O)OCC)N=C2C=C1,3.05
NCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)NCC(O)=O,-4.75
NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(O)=O,-3.51
NC(CC(N)=O)C(=O)NC(CC1=CC=CC=C1)C(O)=O,-1.14
NCC(=O)NC(CC1=CC=CC=C1)C(=O)NCC(O)=O,-4.5
NC(CC1=CC=CC=C1)C(=O)NCC(=O)NCC(O)=O,-5.1
CC1(C)N(O)C(C2=CC=C(C=C2)[N+]([O-])=O)=[N+]([O-])C1(C)C,1.68
c1cc(S(=O)(=O)N(C)C)ccc1N(C)C(=O)CCSC#N,0.84
CS\C(C)=N/OC(=O)N(C)SN(C)C(=O)C1=CC=CC=C1,2.2
CC(SC)=NOC(=O)N(C)SN(C)C(=O)c1ccccc1,2.2
c1cc(S(=O)(=O)N(C)C)ccc1N(C)C(=O)CCC#N,-0.17
C2CCCCN2CC(=O)Nc1ccccc1N(=O)(=O),2.75
[O-][N+](=O)c1ccc(cc1)NC(=O)CN1CCCCC1,2.72
C1CCCCN1CC(=O)Nc2cc(N(=O)(=O))ccc2,2.59
CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N,-0.5
CC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)N,-0.5
CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O,-0.56
CC(=O)NCC(=O)NC(CC1=CC=CC=C1)C(N)=O,-0.56
C1=CC2=NN(C(CCC)C(=O)OCC)N=C2C=C1,3.38
c1cc2N=NN(C(CCC)C(=O)OCC)c2cc1,2.82
Cc1ccc(cc1Cl)NC(=O)C(C)CCC,4.31
[CH3:16][CH2:15][CH2:14][C@@H:12]([CH3:13])[C:10](=[O:11])[NH:9][C:8]1=[CH:1][CH:2]=[C:3]([CH3:4])[C:5]([Cl:6])=[CH:7]1,4.31
CCCC(C)(C)C(=O)Nc1ccc(Cl)cc1,3.83
c1ccc(C)cc1OC2OC(CO)C(O)C(O)C2O,-0.2
c1cc(C)ccc1OC2OC(CO)C(O)C(O)C2O,-0.16
C1=CC=C(C=C1)CS[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O,-0.47
OCC1OC(SCC2=CC=CC=C2)C(O)C(O)C1O,-0.47
[CH3:1][CH2:2][O:3][C@@H:4]1[O:5][C:6]2=[C:16]([CH:15]=[C:9]([O:10][S:11]([CH3:12])(=[O:13])=[O:14])[CH:8]=[CH:7]2)[C:17]1([CH3:18])[CH3:19],2.7
CCOC1Oc2ccc(cc2C1(C)C)OS(C)(=O)=O,2.7
OCCOCCOCCOC(=O)c1ccccc1,1.09
CCCCCCOC(=O)c1cc(O)c(O)c(O)c1,3.17
c1cc(CC(C)C)ccc1C(O)(C)C(=O)O,2.75
CCCCC1=CC=C(C=C1)C(C)(O)C(O)=O,2.75
CCCCCCOC(=O)C1=C(O)C=CC=C1,5.5
CCCCCCOC(=O)c1ccc(O)cc1,4.35
CC(C)C1O[C@@H]2CN[Pt]3(NC[C@H]2O1)OC(=O)C1=CC(=CC(C(C)C)=C1O3)C(C)C,4.3
CC(C)C1O[C@H]2CN[Pt]3(NC[C@@H]2O1)OC(=O)C1=C(O3)C(=CC(=C1)C(C)C)C(C)C,4.31
CC(C)C1=CC(C(C)C)=C2O[Pt]3(N[C@@H]4CCCC[C@H]4N3)OC(=O)C2=C1,4.4
CC(C)C1=CC2=C(O[Pt]3(N[C@H]4CCCC[C@@H]4N3)OC2=O)C(=C1)C(C)C,4.37
OC(=O)CCCCCCc1ccccc1,3.63
CCC(C)C1=CC=C(C=C1)C(C)C(O)=O,3.97
c1cc(C(C)(C)CC)ccc1CC(=O)O,3.48
c1ccccc1OC(=O)C(CC)C(C)C,4.2
CC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,-0.16
c1cccc(C)c1OC2OC(CO)C(O)C(O)C2O,-0.16
COC1=CC=C(C=C1)[C@@H]1CCCC[C@H]1O,2.85
CC1=CC=CC=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,-0.16
CC(C)N(C(=O)CSP(=S)(OC)OC)c1ccc(Cl)cc1,3.81
CN(C[C@@]1(C)CCCO1)S(=O)(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O,1.54
CN(CC1(C)CCCO1)S(=O)(=O)c1cc(c(Cl)cc1)S(N)(=O)=O,1.54
CS(=O)(=O)NCCN1CCC2=CC=CC(Cl)=C2CC1,2.51
CC(C)(Oc1ccc(Cl)cc1)C(=O)NNC(C)C,2.56
CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1,2.86
CCCCOCCNc1ccc(Cl)cc1C(N)=O,2.99
OCC1=CC=CC=C1OCC1O[C@H](O)C(O)C(O)[C@@H]1O,-1.22
[OH:1][CH2:2][C:3]1=[C:8]([O:9][CH2:10][C@H:11]2[O:20][C@H:18]([OH:19])[C@@H:16]([OH:17])[C@@H:14]([OH:15])[C@@H:12]2[OH:13])[CH:7]=[CH:6][CH:5]=[CH:4]1,-1.22
OC[C@H]1O[C@@H](OC2=CC=CC=C2CO)[C@H](O)[C@@H](O)[C@@H]1O,-1.22
OCC1OC(OC2=C(CO)C=CC=C2)C(O)C(O)C1O,-1.22
COC1=CC=CC=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,-1.04
COc1ccccc1OC2OC(CO)C(O)C(O)C2O,-1.04
c1c(OC)cccc1OC2OC(CO)C(O)C(O)C2O,-0.52
COC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,-0.73
c1cc(OC)ccc1OC2OC(CO)C(O)C(O)C2O,-0.73
C1=CC=C(C=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,-0.7
c1ccccc1COC2OC(CO)C(O)C(O)C2O,-0.7
CCCCCc1ccc(CC(O)=O)cc1,3.75
CC(C)N\C(NS(=O)(=O)C1=CN=CC=C1NC1CC1)=N/C#N,0.01
CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1,3.6
COC[C@@H](NC(C)=O)C(=O)NCC1=CC=CC=C1,0.728
O=C1NC2=C(CCC2)C(=O)N1C1CCCCC1,2.31
CN1CCN(C(=O)c2ccccc2OC)CC1,0.29
O=C(NC1CCCCC1)Nc2ccccc2,2.77
O=C(CN1CCCCC1)Nc1ccccc1,2.71
O=C(CN1CCCC1)NCc1ccccc1,1.69
CC1CCC(C)N1C(=O)Nc2ccccc2,2.33
c4cncn4C13CC2CC(C3)CC(C2)C1,2.9
c4ccnn4C13CC2CC(C3)CC(C2)C1,3.05
CCOc1ccc(NC(=O)OCCF)cc1OCC,2.27
CNC(=O)N(C)C(=O)Nc1cc(S(=O)(=O)C(C)C)ccc1F,1.87
CNC(=O)N(C)C(=O)Nc1cc(OC(C)C)ccc1F,3.08
CNC(=O)N(C)C(=O)Nc1cc(C(C)C)ccc1F,3.53
C[C@]12CO[C@@]3(C[C@H]1CC[C@]23C)C(=O)NCC(F)(F)F,3.11
CCCCCC1NS(=O)(=O)c2cc(c(cc2N1)C(F)(F)F)S(N)(=O)=O,2.66
CCOc1ccc(NC(=O)OCCCl)cc1OCC,2.62
CC(C)OC(=O)CC(CN)C1=CC=C(Cl)C=C1,1.27
CCCOC(=O)CC(CN)C1=CC=C(Cl)C=C1,1.31
c1cccc(Cl)c1C(=O)N(C(C)C)C(C)C,3.0
C[C@H](NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1,3.21
O=C(CN1CCOCC1)NCc1ccccc1,0.67
CCC1(C(=O)NC(=O)NC1=O)C1=CCCCCC1,2.03
CC(C)NC(NS(=O)(=O)c1cnccc1NC2CC2)=NC#N,0.01
O=C1N(C)C(=O)NC(=O)C1(CC)C2=CCCCC2,2.25
N1=NN(C(C)C)N=C1Oc(c2)ccc(c2)NC(=O)N(C)C,1.45
CNc1cc(Cc2c[n]c(N)[n]c2N)cc(c1)NC,0.44
c1cc(OC)ccc1C(C#N)=NOP(=O)(OCC)NCC,2.39
CCN[P+]([O-])(OCC)O/N=C(/C#N)\C1=CC=C(C=C1)OC,2.39
CCNP(=O)(OCC)O\N=C(/C#N)C1=CC=C(OC)C=C1,2.39
CCOc1cccc(c1)C(=O)NP(=O)(N2CC2)N3CC3,1.24
O=N(=O)c1cc(C)ccc1S(=O)(=O)NC(=O)C(CC)CC,2.67
CCNC(=O)CCC(NS(=O)(=O)c1ccccc1)C(O)=O,0.15
c1ccccc1NC(=O)NC2C(O)OC(CO)C(O)C2,-0.61
CC(C)C(=O)N[C@H](CO)[C@@H](C1=CC=C(C=C1)[N+](=O)[O-])O,0.79
c1cc(N(=O)(=O))ccc1C(O)C(CO)NC(=O)C(C)C,0.79
CCCC(=O)N[C@H](CO)[C@@H](C1=CC=C(C=C1)[N+](=O)[O-])O,0.87
CCCC(=O)NC(CO)C(O)C1=CC=C(C=C1)[N+]([O-])=O,0.87
CC1=C(C)C(=C(C(=C1C)N(=O)=O)C(C)(C)C)N(=O)=O,4.3
CN(C)C(=O)OCc1ccc(OC(=O)N(C)C)cc1,1.59
CC(C)OC(=O)c2cnc1CCCC(C)n1c2=O,0.99
C1C(C(C)C)N2C(=O)C(C(=O)OC)=CN=C2CC1,0.99
CCCOC(=O)c2cnc1CCCC(C)n1c2=O,1.14
C1C(CCC)N2C(=O)C(C(=O)OC)=CN=C2CC1,1.14
CC(C)C(=O)OCC1OC(CC1O)N1C=C(I)C(=O)NC1=O,0.83
CCCC(=O)OCC1OC(CC1O)N1C=C(I)C(=O)NC1=O,0.87
Oc1c(Cl)cc(Cl)cc1C(=O)Nc2ccc(Cl)cc2N(=O)(=O),5.08
c1ccccc1C(=O)OCC(=O)N2CCOCC2,0.9
CCC(C)NC(=O)C(\Br)=C/C1=CC=CC=C1,2.66
CCOC(=O)CC(C(=O)OC)S(=O)(=O)c1ccc(cc1)N(=O)=O,1.4
CC(C)OC(=O)C1(CC1)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O,2.05
O=C(N[C@H]1CCC(=O)O[Pt]2(N[C@@H]3CCCC[C@H]3N2)OC1=O)OCC1=CC=CC=C1,1.197
O=C(NC1CCC(=O)O[Pt]2(NC3CCCCC3N2)OC1=O)OCC1=CC=CC=C1,1.197
COc2ccc(C1=NC(C)(CS1)C(O)=O)c(O)c2OC,1.4
CC(=O)Oc1ccccc1C(=O)OCC(=O)N(C)C,0.38
CC(=O)Oc1ccccc1C(=O)OCC(=O)NCC,0.9
COC1=CC=C(C=C(C(OCC)=O)NC=O)C=C1,2.22
C1CCCCN1CC(=O)Nc2cc(I)ccc2,3.92
[H:10]\[C:9](=[C:11](\[NH:17][CH:18]=[O:19])[C:12](=[O:13])[O:14][CH2:15][CH3:16])[C:8]1=[CH:1][CH:2]=[C:3]([O:4][CH3:5])[CH:6]=[CH:7]1,2.22
CCOC(=O)/C(=C\C1=CC=C(C=C1)OC)/NC=O,2.22
C1CN2C(C(=O)C3CCC3)=CC=C2C1C(=O)O,2.41
c1ccccc1C(=O)OCC(=O)N2CCCC2,1.44
CCC1(CCC(=O)NC1=O)C1=CC=CC=C1,1.9
N1=NN(CCC#N)N=C1Oc(c2)ccc(c2)NC(=O)N(C)C,0.28
NC(=O)COC1=CC=CC=C1CC1=CN=C(N)N=C1N,-0.34
NC(=O)COC1=CC=CC=C1CC1=NC(N)=CC(N)=N1,-0.34
CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2nc(C)c(C)o2,0.46
CCC(C)NC(=O)C(\Br)=C\C1=CC=CC=C1,2.66
COC(=O)C1=CC=C(Br)C(=C1)S(=O)(=O)N1CCCCC1,3.66
C1CCCCN1CC(=O)Nc2cc(Cl)c(Cl)cc2,3.65
CCCCOC(NC(=O)c1ccccc1O)C(Cl)(Cl)Cl,4.45
CCCCN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O,5.29
CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O,5.34
COc1ccccc1N(C(=O)CCl)CC(=O)OCC,1.78
O=C(NC(C)CC)C=Cc(ccc(Cl)c1)c1,3.37
CCC(C)NC(=O)\C=C\C1=CC=C(Cl)C=C1,3.37
O=C(NC(C)CC)C=C(Cl)c(cccc1)c1,3.52
CCC(C)NC(=O)C(Cl)=CC1=CC=CC=C1,2.75
CCC(C)NC(=O)/C(=C/C1=CC=CC=C1)/Cl,2.75
Cl.CNC1(CCCCC1=O)C1=CC=CC=C1Cl,2.18
CS\C(C)=N/OC(=O)N(C)SN(C)C(=O)C1=C(Cl)C=CC=C1,2.5
CC(SC)=NOC(=O)N(C)SN(C)C(=O)c1c(Cl)cccc1,2.5
CS\C(C)=N/OC(=O)N(C)SN(C)C(=O)C1=CC(Cl)=CC=C1,2.7
CC(SC)=NOC(=O)N(C)SN(C)C(=O)c1cc(Cl)ccc1,2.7
CS\C(C)=N/OC(=O)N(C)SN(C)C(=O)C1=CC=C(Cl)C=C1,2.6
CC(SC)=NOC(=O)N(C)SN(C)C(=O)c1ccc(Cl)cc1,2.6
ClC1=C2CCN(CC=C)CCC2=CC=C1,3.3
[CH3:15][CH2:14][CH2:13][CH2:12][O:11][C@@H:10]([NH:9][C:7](=[O:8])[C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[C:5]1[OH:20])[C:16]([Cl:17])([Cl:18])[Cl:19],4.45
CCCCOC1=NC(\C=C\C2=CC(O2)N(=O)=O)=NC=C1,2.04
n1c(OCCCC)ccnc1C=CC2=CC(N(=O)=O)O2,2.04
NC(CC1=CNC2=CC=CC=C12)C(=O)NCC(O)=O,-2.73
c1c(Cl)c(OC)ccc1C(=O)CC(C)CC(=O)O,2.6
COC(=O)c1c(Cl)nn(C)c1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2,-0.02
COc1cc(Cc2c[n]c(N)[n]c2N)cc(OC)c1Cl,1.87
COc1cc(cc(Cc2c[n]c(N)[n]c2N)c1Cl)OC,2.13
n1c(N)nc(N)c(Cc2cc(Cl)c(OC)c(OC)c2)c1,1.92
C1=CC2=NN(C3CCCC3)N=C2C=C1NC(=O)CCl,2.78
FC(F)OC1=C(Cl)C=C(NC(=S)NC[C@@H]2CCCO2)C=C1,3.74
c1cc(C(=O)C)ccc1C(O)C(CO)NC(=O)C(Cl)Cl,0.57
O=C(Nc1cc(Cl)c(Cl)cc1)C1CCCCC1,4.72
CCC(C)NC(=O)C=C(Cl)C1=CC=C(Cl)C=C1,3.61
CCC(C)NC(=O)/C=C(/C1=CC=C(C=C1)Cl)\Cl,3.61
CCC(C)NC(=O)C(\Cl)=C\C1=CC=C(Cl)C=C1,3.61
CS\C(C)=N/OC(=O)N(C)SN(C)C(=O)C1=C(Cl)C=CC=C1Cl,2.6
CC(SC)=NOC(=O)N(C)SN(C)C(=O)c1c(Cl)cccc1Cl,2.6
CS\C(C)=N/OC(=O)N(C)SN(C)C(=O)C1=C(Cl)C=C(Cl)C=C1,3.2
CC(SC)=NOC(=O)N(C)SN(C)C(=O)c1c(Cl)cc(Cl)cc1,3.2
CCC[C@H](CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1,3.4
CCCC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1,3.7
COC(=O)C1=C(OS(=O)(=O)NC(=O)NC2=NC(OC)=CC(OC)=N2)N(C)N=C1Cl,2.9
CC(C)OC(=O)C1(CC1)S(=O)(=O)c1ccc(Cl)cc1,2.64
CC(C)[C@@]1(C)N=C(NC1=O)C1=C(C=CC=N1)C(O)=O,0.22
CCC(CC)C(=O)NS(=O)(=O)c1ccc(cc1N(=O)=O)C(F)(F)F,3.57
[CH3:15][CH:14]([CH3:16])[C@:12]1([CH3:13])[N:11]=[C:10]([N:19]=[C:17]1[OH:18])[C:9]1=[N:1][CH:2]=[CH:3][CH:4]=[C:5]1[C:6]([OH:8])=[O:7],0.22
CC1(N=C(NC1=O)c1[n]cccc1C(O)=O)C(C)C,0.22
COC(=O)NC1=NCC(c2ccc(C=O)cc2)N1C,0.74
CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC(C)=C1,0.89
O=C1N=C(CN1c2ccccc2)N3CCOCC3,0.6
c1cc2N=C3C(C)N(CCO)CN3C(=O)c2cc1,0.46
CN(C)C1C(=O)NC(=O)N(c2ccccc2)C=1C,1.4
CC(=O)NC(=O)C(N)CC1=CNC2=CC=CC=C12,0.42
CC(=O)NC(CC1=CNC2=C1C=CC=C2)C(N)=O,0.42
Cc1ccc(cc1)C2(Cn3cncn3)OCCO2,1.55
C[N+]1=C(N(C=C1)COCC2=CC=CC=C2)/C=N/O.[Cl-],-1.3
c1cc2N=C3C(C)N(CC)CN3C(=O)c2cc1,1.02
c1ccc2c(N3CCCCC3)ncnc2c1,2.92
C1CN(CCN1)c1ccc2ccccc2[n]1,2.04
n1c(N)nc(N)c(Cc2cc(OC)c(I)c(OC)c2)c1,2.4
n1c(N)nc(N)c(Cc2cc(OC)c(OC)c(I)c2)c1,2.33
CC1OC(C(OC(C)=O)C1OC(C)=O)N1C=C(F)C(=O)NC1=O,-0.02
c1c(C(F)(F)F)cccc1OC2OC(CO)C(O)C(O)C2O,0.49
c1c(C(F)(F)F)cc(N(=O)=O)cc1S(=O)(=O)NC(=O)C(CC)CC,3.57
CCN(CC)c1ccc(cn1)n2c(nn(C)c2=S)C(F)(F)F,3.14
C[C@H](CC1=CC=C(F)C=C1)N(C)CC#C,3.06
CCOC(=O)NC1=NCC(c2ccc(F)cc2)N1C,1.9
O=C(CN1CCCCC1)Nc1cccc(Br)c1,3.62
O=C(CN1CCCCC1)Nc1ccc(Br)cc1,3.57
c1cc(C=O)cc(OC)c1OCCOC(=O)CC,1.33
CCOC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1,1.6
Cc1ccc(cc1)S(=O)(=O)C1(CC1)C(=O)OCC,2.23
COC(=O)C1(CCCC1)S(=O)(=O)c1ccccc1,1.98
COC(=O)CC(CSC1=CC=CC=C1)C(=O)OC,1.96
CCCCOC(=O)/C=C/c1ccc(O)c(O)c1,3.53
CCCCOC(=O)C=CC1=CC(O)=C(O)C=C1,3.53
C=C(C)C(=O)OCC(O)COc1ccccc1,2.27
OC(=O)COc1ccc(C2CCCC2)cc1,3.41
COC1=C(O)C=CC(=C1)C1CC(=C)CCO1,2.31
CCOC(=O)C(CC1=CC=CC=C1)C(C)=O,2.52
CCC=CCCOC(=O)C1=C(O)C=CC=C1,4.8
CCOC(=O)CC(=O)CCC1=CC=CC=C1,2.52
c1cc(C2CCCC2)ccc1CC(=O)O,3.44
[CH3:12][O:11][C:10]1=[CH:9][C:8](=[CH:15][CH:14]=[CH:13]1)[C@H:7]1[CH2:1][CH2:2][CH2:3][CH2:4][C:5]1=[O:6],2.42
C1(=O)C(c2cc(OC)ccc2)CCCC1,2.42
c1ccccc1CN(CCO)N=NC2=C(C(=O)N)N=CN2,0.99
O=C(CN1CCCCC1)Nc1ccccc1Br,2.94
CCC(C)NC(=O)\C=C(/N)C1=CC=C(Cl)C=C1,2.94
N1=NN(CC=C)N=C1Oc(c2)ccc(c2)NC(=O)N(C)C,1.65
CCC(C)NC(=O)C=C(N)c1ccc(Cl)cc1,2.94
O=C(CN1CCCCC1)Nc1ccc(I)cc1,3.9
O=C(CN1CCCCC1)Nc1ccccc1F,2.16
O=C(CN1CCCCC1)Nc1cccc(F)c1,2.85
O=C(CN1CCCCC1)Nc1ccc(F)cc1,2.7
CCCN(CCC)c1c(cc(c(N)c1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O,4.1
CCC(CC)C(=O)NS(=O)(=O)c1ccc(cc1N)C(F)(F)F,3.04
NS(=O)(=O)c1ccc(C(F)(F)F)cc1NC(=O)C(CC)CC,3.06
Cc1cc(Cl)ccc1OCCCC(=O)OCC,4.26
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[Cl-].CN1C=C[N+](CCC2CCCCN2S(=O)(=O)C(F)(F)F)=C1\C=N\O,-0.61
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[ClH:22].[CH3:16][NH:15]\[C:14]([NH:13][CH2:12][CH2:11][S:10][CH2:9][C:8]1=[CH:7][CH:6]=[C:1]([CH2:2][N:3]([CH3:4])[CH3:5])[O:21]1)=[CH:17]/[N:18](=[O:19])=[O:20],0.66
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[I-].CCCCCC[n+]1cc(C)c(C)cc1,-1.51
[I-].CCCCCC[n+]1cc(C)cc(C)c1,-1.19
[I-].CCCCCCCC[n+]1ccccc1,-0.84
[Br-].CCCCCCCC[N+]1=CC=CC=C1,-0.95
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[CH3:1][CH2:2][O:3][P@:4](=[O:5])([NH:6][CH:7]([CH3:8])[CH3:9])[O:10][C:11]1=[CH:19][C:17]([CH3:18])=[C:14]([S:15][CH3:16])[CH:13]=[CH:12]1,3.23
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[Cl-].CCCN1C=C[N+](COC(C)(C)CS(C)(=O)=O)=C1\C=N\O,-2.5
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CCC(C)C(NC(C)=O)C(=O)N1CCCC1C(N)=O,-1.79
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[Cl-].CCC(OC[N+]1=C(\C=N\O)N(C)C=C1)C(C)(C)C,-0.36
[Cl-].CN1C=C[N+](COC(C)(C)C(C)(C)C)=C1\C=N\O,-0.25
CC(CC(C)(C)C)OCN1C=C[N+](=C1/C=N/O)C.[Cl-],-0.28
NC(CC(CCC)(CC1CC23)C2)(C1)C3,3.76
NC13CC2(C)CC(C)(C3)CC(C)(C2)C1,4.01
CC12CC3(CC(C1)(CC(C2)(C3)N)C)C.Cl,4.01
CSc1ccc(cc1)OP(=O)(OCCC)OCCC,3.67
CC(C)NCC(O)COCc1ccccc1,1.62
c1c(C)cccc1OCC(O)CNC(C)C,1.93
CN(C)C(=O)C13CC2CC(C3)CC(C2)C1,2.55
CC1(C)CC(=CC(=O)C1)N1CCCCC1,2.83
CC(C)N1C(=O)NC(=NC1=O)N(N1CCCCC1)C(C)=O,2.33
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OCCCCCCCCNC1=C2N=CN=C2N=CN1,2.23
OCCCCCCCCNC1=NC=NC2=C1N=CN2,2.23
CCCc1nc(NCC=C)nc(n1)N2CCOCC2,2.37
CCCCCOCCCNC1=C2N=CN=C2N=CN1,2.74
CCCCCOCCCNC1=NC=NC2=C1N=CN2,2.74
CC(C)CCCCCNC1=C2N=CN=C2N=CN1,4.16
CC(C)CCCCCNC1=NC=NC2=C1N=CN2,4.16
S1C(NC)=NC(C)=C1C(=O)CCN2CCCCC2,2.21
[Cl-].CN1C=C[N+](COC2CCCCC2S(C)(=O)=O)=C1\C=N\O,-2.59
CN(OC)C(=O)Nc1ccc(cc1)N(CC)CC,2.33
[Cl-].C\C=C\N1C=C[N+](COCC(C)(C)C)=C1\C=N\O,-0.28
[Cl-].CCCCCCN1C=C[N+](CC(C)=O)=C1\C=N\O,-0.67
C[NH+]1C=C[N+](=C1/C=N/O)COC2CCCCCC2.[Cl-],-0.56
C[N+]1=C(N(C=C1)COCC2CCCCC2)/C=N/O.[Cl-],-0.12
CC(C)NC[C@@H](O)COC1=CC(C)=CC=C1,1.93
c1ccccc1OCC(O)CNC(C)(C)C,1.5
CCC\C(=N/OCC)C1=C(O)CC(C)(C)OC1=O,2.56
CCC1=C(O)C(=O)C=CN1CCCCCC,2.28
CCCC(=NOCC)C1=C(O)CC(C)(C)OC1=O,2.56
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CC1=C(C=CC=C1)N(CC(O)CO)CC(O)CO,0.14
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CCC(NC(C)C)C(O)C1=CC(O)=C(O)C=C1,2.2
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CCCc1nc(NC(C)C)nc(n1)N2CCOCC2,2.26
C1CCCCC1CC(=O)N2CCCCC2,3.2
CC([O-])=O.CCCCCCCCCCCCNC([NH3+])=N,1.15
CC(O)=O.CCCCCCCCCCCCNC(N)=N,1.15
[CH3:17][CH2:16][CH2:15][CH2:14][O:13][CH2:12][C@@H:10]([CH3:11])[O:9][CH2:8][C@@H:6]([CH3:7])[O:5][CH2:4][C@H:2]([CH3:1])[OH:3],1.9
CCCCCCCCCCN1CCCN[Pt]1(Cl)Cl,1.3
CC(C)OP(=O)(OC(C)C)C(Cl)(Cl)P(=O)(OC(C)C)OC(C)C,2.89
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CCCCCCCSC2C(O)C(O)C(O)C(CO)O2,1.5
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CC1(C)CC(CC(C)(C)N1O)OP(=S)(N1CC1)N1CC1,1.77
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[O-][N+](=O)c1cc2c(cc1)-c1ccc(cc1C2=O)[N+]([O-])=O,2.84
n1cc(C(F)(F)F)cc(Cl)c1Nc2c(N(=O)(=O))cc(N(=O)(=O))cc2C(F)(F),3.52
OC1=C(CC2=C(O)C(Cl)=CC(Cl)=C2Cl)C(Cl)=C(Cl)C=C1Cl,7.54
[O-][N+](=O)c1cc(c2c(c1)C(=O)c1cc(ccc-21)[N+]([O-])=O)[N+]([O-])=O,2.42
FC(F)(F)C1=CN=C(NC2=C(C=C(C=C2C(F)(F)F)N(=O)=O)N(=O)=O)C(Cl)=C1,3.52
[O-][N+](=O)c1cc(cc2c1-c1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)C2=O)[N+]([O-])=O,2.4
CCCC[N+](C)(CCCC)CCCC,0.26
CCCCCCCCCC[N+](C)(C)C,-0.16
[I-].C[N+](CCCC)(CCCC)CCCC,0.26
[I-].CCCCCCCCCC[N+](C)(C)C,-0.16
CCCCCCOP(C)(=O)OCCCCCC,4.29
CC(OP(C)(=O)OC(C)C(C)(C)C)C(C)(C)C,4.29
CCCCCCCC[N+](C)(C)CCCS([O-])(=O)=O,-0.47
CCCCCCC[N+](C)(C)CCCCS([O-])(=O)=O,-1.23
CC(C)CC(NC(=O)C(CCCN)NC(=O)C)C(=O)N,-0.71
CCCC(=O)NC1CC(C)(C)N(O)C(C)(C)C1,1.35
COC1OC(CO)C(OC)C(O)C1NC(=O)CCCC(O)=O,-2.02
N1C=NC(C(=O)N)=C1N=NN(C)CCCCCCCC,3.22
CCCCCCCCN(C)\N=N\C1=C(N=CN1)C(N)=O,3.22
CCCCCCCCN(C)N\N=C1/N=CN=C1C(N)=O,3.22
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)C,-1.32
CC(C)CC(NC(=O)C(CCC(N)=O)NC(C)=O)C(N)=O,-1.32
C[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)C,-1.4
CC(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N,-1.4
Cc1[n]c(NCC)[n]c(OS(=O)(=O)N(C)C)c1CCCC,2.7
CC(C)(C)NCC(O)COC1=NSN=C1N1CCOCC1,1.83
CC(C)(C)c1[n]oc([n]1)/C(=N\O)/SCCN(CC)CC,2.02
CCN(CC)CCSC(=NO)C1=NC(=NO1)C(C)(C)C,2.02
Cc1cc([n]c([n]1)N(CC)CC)OP(=S)(OCC)OCC,4.85
S=C(NC1CCCCC1)NC1CCCCC1,3.69
COC1OC(CO)C(OC)C(O)C1NC(=O)CCC(N)C(O)=O,-3.19
O=C(NC1CCCCC1)NC1CCCCC1,3.33
C(CCl)OP(=O)(OCCCl)OCC(COP(=O)(OCCCl)OCCCl)(CCl)CCl,2.83
CCCCCCCCN(C)N=NC1=C(NC=N1)C(=O)N,3.22
CCCC(=O)O[C@H](COC(=O)CC)COP(O)(=O)OC[C@H](N)C(O)=O,-3.5
CCCCCCCCCCCCN=C=S,7.13
CC(C)C1OC2(CCCC2)OCC1(C)C,5.33
CC1(CC(C(N1[O])(C)C)NC(=O)NP(=O)(N2CC2)N3CC3)C,-0.48
CCCCCCOC(=O)N(C)SN(C)C(=O)O\N=C(\C)SC,4.2
CCCCCCOC(=O)N(C)SN(C)C(=O)O\N=C(/C)SC,4.2
CC(SC)=NOC(=O)N(C)SN(C)C(=O)OCCCCCC,4.2
CSCCC(NC(=O)C(C)N)C(=O)NC(C(C)C)C(O)=O,-0.63
CC(C)C(N)C(=O)NC(C)C(=O)NC(C(C)C)C(O)=O,-0.67
CCC(C)C(NC(=O)C(N)C(C)C)C(=O)NCC(O)=O,-0.45
CSCCC(NC(=O)C(CC(C)C)NC(C)=O)C(N)=O,-1.87
CSCCC(NC(C)=O)C(=O)NC(CC(C)C)C(N)=O,-1.84
CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)C,0.26
CC(C)CC(NC(=O)C(NC(C)=O)C(C)C)C(N)=O,-2.07
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)C,0.16
CC(=O)NC(C(C)CC)C(=O)NC(C(C)C)C(=O)N,0.16
CCCCCCCCNC(=O)N1C(O)CN(C)C1=O,3.46
CC1(C)CC(CC(C)(C)N1[O])OP(=S)(N1CC1)N1CC1 |^1:10|,1.77
CCCC(=O)NC1CC(C)(C)N([O-])C(C)(C)C1,1.35
CCCC(=O)NC1CC(N(C(C1)(C)C)[O])(C)C,1.35
CN(C1CCCCC1)C1CCCCC1,3.71
[Cl-].CN1C=C[N+](COC\C=C\C(C)(C)C)=C1\C=N\O,-0.47
C1=NC=CN1CC(O)CN2C3CCCCCC23,1.44
CCN(CC)CCC(=O)Nc1ccc(N)cc1,0.8
c1c(C)c(OC(=O)C)ccc1OCCN(C)C,1.64
CN(C)C(=O)SCCCCOc1ccccc1,3.28
CNC(=O)Oc1cc(C)c(C(C)(C)C)cc1,3.38
CNC(=O)Oc1cc(C)ccc1C(C)(C)C,3.14
CNC(=O)Oc1cc(C)cc(C(C)(C)C)c1,3.35
CC1=C(CC(N)=O)C=C(C(O)=C1)C(C)(C)C,2.67
CN(C)C(=O)Oc1ccccc1C(C)CC,3.31
CCC(C)c1ccc(OC(=O)N(C)C)cc1,3.62
CCOc1ccccc1C(=O)N(CC)CC,2.5
CN(C)CCOC(=O)c1ccc(CC)cc1,3.15
CCC(C)C(NC1=CC=C(C)C=C1)C(O)=O,-0.27
CCN(CC)C(=O)OCCc1ccccc1,3.2
CCC(C)C(NCc1ccccc1)C(O)=O,-0.27
c1cc(N)ccc1C(=O)OCCCCCC,3.96
CC(C)CC1=C(OC(=O)N(C)C)C=CC=C1,3.31
CNC2CCc1c(OC)cccc1C2C,2.42
CC(=O)Nc1c(CC)cccc1C(C)C,2.1
c1cc(CC)ccc1C=N(=O)C(C)(C)C,2.19
CC(=O)Nc1cc(C)c(CCCC)cc1,3.64
CCCCc1ccc(NC(C)=O)c(C)c1,3.1
CN(C)C(=O)OCc1cc(OC(C)C)ccc1,3.03
CCCCCCNC(=O)c1ccc(O)c(O)c1,2.71
C(OC)(c2ccccc2)CN1CCCC1,1.88
CCCCCCOc1cc(N)ccc1C(O)=O,3.22
CCN(CC)CCC(=O)Nc1ccccc1,2.31
CN(C)C(=O)Nc1ccc(cc1)C(C)(C)C,3.1
Cc1cccc(C)c1NC(=O)CCCCN,1.02
CN(C)C(N(C)C)=S(I)c1ccc(NC(=O)C)cc1,-1.58
C1=C(F)C(=O)NC(=O)N1C(=O)NCCCCCCCC,3.9
O=NN(CCCl)C(=O)NC12CC3CC(C1)CC(C2)C3,3.56
c1cc(N)c(Cl)cc1C(=O)NCCN(CC)CC,1.7
CCCCCCCc1ccccc1,5.37
CC(COC)OC(=O)[C@H](CC1=CC(=C(C=C1)O)O)N,0.08
c1c(O)c(O)ccc1CC(N)C(=O)OC(C)COC,0.08
c3c(C)cccc3O[Si]12OCCN(CCO2)CCO1,0.15
c3cc(C)ccc3O[Si]12OCCN(CCO2)CCO1,0.08
c1cc(S(=O)(=O)N)ccc1CCCCCOC(=O)C,1.86
CCOC(=O)C1=C(C)NC(=C(C1C)C(=O)OC)C,3.27
c1c(OCC)c(OCC)ccc1NC(=O)OCC,2.54
CCN(CC)C(=O)C1C2CC3C(OC(=O)C13)C2O,0.15
Oc1c(C(C)CC)cc(N(=O)=O)cc1C(C)C,4.19
CCCCOC(=O)[C@H](CC1=CC=C(C=C1)O)N,1.8
c1cc(O)ccc1CC(N)C(=O)OCCCC,1.8
CCN(CC)C(C)C(=O)C1=CC=CC=C1,2.8
O1C(c2ccccc2)CN(C(C)C)CC1,2.3
CCN(CC(=O)NCc1ccccc1)CC,2.14
c1nc2OC(CCN(C)C)CN(C)C(=S)c2cc1,1.08
O=C1NC(=O)NC(C)=C1C=CC(=O)NC(CO)CS(=O)CSC,-1.71
CC1=C(C(=O)NC(=O)N1)/C=C/C(=O)N[C@@H](CO)CS(=O)CSC,-1.71
CSCS(=O)CC(CO)NC(=O)\C=C\C1=C(C)NC(=O)NC1=O,-1.71
NS(=O)(=O)c1ccc2NC(CC3CCCC3)NS(=O)(=O)c2c1,1.24
O=C1NC(=O)NC(C)=C1C=CC(=O)NC(C)CS(=O)CSC,-0.7
CSCS(=O)CC(C)NC(=O)\C=C\C1=C(C)NC(=O)NC1=O,-0.7
c1cc(S(=O)(=O)N(C)C)ccc1N(C)C(=O)CCC(=O)N,-0.56
CC(=O)NCCC(=O)NCc1c(O)c(=O)cc(C)n1C,-1.7
Cc1c(c(NC(CC)CC)c(cc1C)[N+]([O-])=O)[N+]([O-])=O,5.2
Cc1ccc(cc1)S(=O)(=O)NC(=O)NN1CCCCC1,1.34
c1cc(C(C)(C)C)ccc1NC(=O)NNC(=O)C,2.08
[Cl-].CC(C)(C)N1C=C[N+](COCCC#C)=C1\C=N\O,-1.84
N1CCNCC1C(=O)Nc2c(C)cccc2C,0.38
CCC1=CC=CC(CC)=C1N=C1NCCN1,2.48
CCc1cccc(CC)c1NC1NCCN=1,2.48
CN(C)C(N(C)C)=S(I)c1ccccc1C(=O)C,-0.81
CN(C)C(N(C)C)=S(I)c1cc(C(=O)C)ccc1,-0.88
CN(C)C(N(C)C)=S(I)c1ccc(C(=O)C)cc1,-0.85
CN(C)C(N(C)C)=S(I)c1c(C(=O)OC)cccc1,-0.7
CN1CC(OC2=C(C1=S)C=NC=C2)CCN(C)C,1.08
c1cc(OC)ccc1C=NN(C)P(=O)(N2CC2)N3CC3,0.47
CC(C=[N+](C(C)(C)C)[O-])C1=CC=CC=C1,2.19
COC1=CC=C(\C=N\N(C)P(=O)(N2CC2)N2CC2)C=C1,0.47
CC(C)N(C(C)C)C(=O)c1ccccc1,2.5
CCC1=CN=C(NCCSCC2=C(C)NC=N2)NC1=O,1.23
OCCCNc1ncnc2n(cnc12)C3OC(CO)C(O)C3O,-0.86
COCCNc1ncnc2n(cnc12)C3OC(CO)C(O)C3O,-0.49
CC(C)Nc1ncnc2n(cnc12)C3OC(CO)C(O)C3O,0.48
CCCCC(=O)OCCOCn1cnc2C(=O)NC(N)=Nc12,0.37
CCCNc1ncnc2n(cnc12)C3OC(CO)C(O)C3O,0.54
CC(C)(C)C(=O)OCCOCn1cnc2C(=O)NC(N)=Nc12,0.3
CCN(CC)C(C)C(=O)OCn1ncc2C(=O)NC=Nc12,0.72
CCN(CC)C(C)C(=O)OCN1N=CC2=C1NC=NC2=O,0.72
C1CN(c2ncccc2)CCN1CC3OC(N)=NC3,0.48
CCCc1nc(NCC#C)nc(n1)N2CCOCC2,2.3
COC1=CC=CN=C1CCCCN\C(NC#N)=N\C,1.5
CN\C(NCCCCC1=NC=CC=C1OC)=N/C#N,1.5
CNC(=NC#N)NCCCCc1ncccc1OC,1.5
CN1CCN(CC1)CCn3nc2ccccc2n3,0.74
CN1CCN(CC1)CCn2nnc3ccccc23,0.36
C(C)(C)=NN(c3ccccc3)P(=O)(N1CC1)N2CC2,0.57
CN(/N=C\C1=CC=C(C=C1)OC)[P+](N2CC2)(N3CC3)[O-],0.47
CCN(CCNC(=O)c1ccccc1)CC,1.99
CN(C)C(=O)Nc1cc(CCCC)ccc1,3.23
C1=NC=CN1CC(O)CN2C3CCCC(C)C23,1.55
CN(C)C(N(C)C)=S(I)c1ccc(OCC)cc1,-0.06
Cc1ccc(cc1Cl)NCCN(CC)CC,4.14
N1C(=O)N(OCCCCCCCC)C(=O)C(Br)=C1C,3.39
CC(C)(COC(=O)C(C)=C)COC(=O)C(C)=C,2.79
Oc1c(C(C)CC)cccc1C(C)C,3.85
CC(C)=CCCC1=CCC(CC1)C=O,4.7
CC(=O)\C=C\C1=C(C)CCCC1(C)C,3.84
CC(=O)C=CC1=C(C)CCCC1(C)C,3.84
CC1=CCCC(C)(C)C1/C=C/C(C)=O,3.85
CC(=O)C=CC1C(C)=CCCC1(C)C,3.85
CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1NC(N)=NC2=O,-0.3
CCCNC1=CC=NC=C1S(=O)(=O)N\C(NC(C)C)=N\C#N,0.35
CCCNc1ccncc1S(=O)(=O)NC(NC(C)C)=NC#N,0.35
CN(C)C(=O)NC1=CC=C(OC2NNNN2CC=C)C=C1,1.0
c1cnc(NCCCCCC)cc1C2=NNC(N)=N2,3.3
CCCCCCNC1=CC(=CC=N1)C1=NC(N)=NN1,3.3
[Cl-].CCN(CC[N+]1=C(\C=N\O)N(CC(C)C)C=C1)S(=O)(=O)C(F)(F)F,0.01
CN(C)C(N(C)C)=S(I)c1cc(OCC)ccc1,-0.1
OC(CN1C2CCCCCC12)CN1C=CN=C1N(=O)=O,1.44
CN(C)C(N(C)C)=S(I)c1c(OCC)cccc1,-0.06
CCOP(=O)(OCC)C(C)(C)[N+](\[O-])=C\C1=CC=[N+]([O-])C=C1,-0.74
CCOP(=O)(OCC)C(C)(C)N(=O)=Cc1ccn(=O)cc1,-0.74
CCOP(=O)(NC(C)CC)Oc1cc(C)ccc1N(=O)=O,2.73
[CH3:5][CH2:4][O:3][P@@:2](=[S:1])([NH:6][C@@H:7]([CH3:8])[CH2:9][CH3:10])[O:11][C:12]1=[CH:21][C:19]([CH3:20])=[CH:18][CH:17]=[C:13]1[N:14](=[O:15])=[O:16],4.62
Cc1ccc(c(c1)OP(=S)(NC(C)CC)OCC)[N+]([O-])=O,4.62
CCOP(=O)(OCC)C(C)(C)[N+](\[O-])=C\C1=NC=CC=C1,0.68
CCOP(=O)(OCC)C(C)(C)N(=O)=Cc1ccccn1,0.68
CCOP(=O)(OCC)C(C)(C)[N+](\[O-])=C\C1=CN=CC=C1,0.41
CCOP(=O)(OCC)C(C)(C)N(=O)=Cc1cccnc1,0.41
CCOP(=O)(OCC)C(C)(C)[N+](\[O-])=C\C1=CC=NC=C1,0.32
CCOP(=O)(OCC)C(C)(C)N(=O)=Cc1ccncc1,0.32
CCCCCNCc1ccc(C)cc1,4.26
CCCCCCCCC1=CC=NC=C1,5.42
CC(C)(C)c1cccc([n]1)C(C)(C)C,4.14
CNC(CC(C)C)CC1=CC=CC=C1,3.76
c1ccccc1C(CC(C)C)CNC,3.76
CN(C)C(N(C)C)=S(I)c1c(CC)cccc1,0.32
CN(C)C(N(C)C)=S(I)c1cc(CC)ccc1,0.34
CN(C)C(N(C)C)=S(I)c1ccc(CC)cc1,0.29
Cc1ncc(N(=O)=O)n1CCNC(=O)OC2CCCCC2,2.01
CC1CCCC2C1N2CC(CN3C=CN=C3[N+](=O)[O-])O,1.55
CCCNC(C)C(=O)NC1=CC=CC=C1C,2.11
c1c(C)ccc(S(=O)(=O)N)c1NC(=O)C(CC)CC,2.13
C1(=O)NC(=O)C(C(C)(C)C)(CC=C(C)C)C(=O)N1,2.56
CC1=C(O)C(=O)C=CN1CCC(=O)N(CC)CC,-0.36
CC1=C(O)C(=O)C=CN1CCC(=O)NCCCC,-0.1
CC(C)NCC(O)COc1ccc(NC=O)cc1,0.54
c1c(C)cccc1OC(C)C(=O)NNC(C)C,1.88
c1cc(NCC)ccc1C(=O)OCCN(C)C,2.62
n1ccccc1CCCOC(=O)N(CC)CC,2.36
CCN(CC)C(=O)OCCCc1cccnc1,2.36
CCNC(=O)C1C2CC(C=C2)C1C(=O)NCC,0.66
CCCCOCCNc1ccccc1C(N)=O,2.27
CN(C)CCCNC(=O)c1ccccc1OC,1.27
CON(C)C(=O)Nc1cc(ccc1)C(C)(C)C,3.21
CC(C)NNC(=O)C(C)COC1=CC=CC=C1,1.88
CC(C)NNC(=O)C(C)(C)OC1=CC=CC=C1,1.88
Cc1cccc(C)c1NC(=O)C(C)N(C)C,1.53
Cc1cccc(C)c1NC(=O)CCC(N)C,1.08
NC(=O)Nc1c(C(C)C)cccc1C(C)C,2.26
CCN(C)CC(=O)Nc1c(C)cccc1C,1.82
CCCN[C@@H](C)C(=O)NC1=C(C)C=CC=C1,2.08
CCCCCCNC(=O)c1ccc(S(=O)(=O)N)cc1,2.05
CCC(CC)C(=O)NS(=O)(=O)C1=C(N)C=C(C)C=C1,2.18
c1cc(C(=O)N)ccc1N=NN(C(C)C)C(C)C,3.0
c1cc(N(C)C(=O)CCC)ccc1S(=O)(=O)N(C)C,1.19
CC(C)N(\N=N\C1=CC=C(C=C1)C(N)=O)C(C)C,3.0
CCCCCN(C)N=NC1=CC=C(C=C1)C(N)=O,3.18
CCCCCN(C)/N=N/c1ccc(cc1)C(N)=O,3.18
c1ccccc1N=C(N)NN=C(C)CCCC,2.05
CCCC/C(=N\NC(=NC1=CC=CC=C1)N)/C,2.05
CCCC\C(C)=N/N\C(N)=N\C1=CC=CC=C1,2.05
CCCC\C(C)=N\N\C(N)=N\C1=CC=CC=C1,2.05
[CH3:17][CH2:16][CH2:15][C@H:13]([CH3:14])[C@:9]1([CH2:10][CH:11]=[CH2:12])[C:2](=[CH2:1])[NH:3][C:4](=[S:5])[NH:6][C:7]1=[O:8],3.23
CN(C)S(=O)(=O)C1=CC=C(C=C1)N(C)C(=O)CCS(C)=O,-0.67
CC(C(=O)N(C)C1=CC=C(C=C1)S(=O)(=O)N(C)C)S(C)=O,-0.67
c1cc(OC)cc(N)c1S(=O)(=O)NC(=O)C(CC)CC,2.03
c1c(OC)ccc(S(=O)(=O)N)c1NC(=O)C(CC)CC,2.01
COCCC(=O)N(C)C1=CC=C(C=C1)S(=O)(=O)N(C)C,0.33
COC(C)C(=O)N(C)C1=CC=C(C=C1)S(=O)(=O)N(C)C,0.33
CCCCCCCCOC(=O)C1=CC(=O)NC(=O)N1,2.6
C1=CCCCC1C(C)(C(=O)OC)C(=O)NC(=O)NC,1.75
CSCCC(=O)N(C)C1=CC=C(C=C1)S(=O)(=O)N(C)C,0.99
CSC(C)C(=O)N(C)C1=CC=C(C=C1)S(=O)(=O)N(C)C,0.99
Cc1c[s]c(c1NC(=O)C(C)NCCC)C(=O)OC,1.89
[OH:12][C:10](=[O:11])[C@@H:9]([CH2:13][C:14]1=[CH:19][CH:18]=[CH:17][CH:16]=[CH:15]1)[NH:8][C:6](=[O:7])[C@@H:5]1[CH2:4][CH2:3][CH2:2][NH:1]1,-2.07
C1C[C@H](NC1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O,-2.07
O=C(CN1CCOCC1)NC1COc2ccccc21,0.81
CC(=O)CCc1cc2ccc(cc2cc1)OC,3.08
CCN(CC)C1=CC(=O)\C(C=C1)=N\NC1=NC=C(Br)C=C1,4.23
CCN(CC)C1=CC(=C(C=C1)N=NC2=NC=C(C=C2)Br)O,4.23
CCN(CC)C1=CC(O)=C(C=C1)\N=N\C1=NC=CC(Br)=C1,4.23
C[C@@]12C[C@@H]3C=C(C[C@H]4[C@H]([C@@H]([C@H]1O2)O)C(=C)C(=O)O4)C(=O)O3,-0.64
O1C2CC(C)(O3)C3C(O)C4C(=C)C(=O)OC4CC(=C2)C1=O,-0.64
C=C1[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](O)C[C@@]2(COC1=O)C=C,0.31
OC1CC2(COC(=O)C(=C)C2C2OC(=O)C(=C)C12)C=C,0.31
OC(=O)CCCCOc1c2ccccc2ccc1,4.0
CCOC(=O)CC1=CC2=C(C=C1)C=C(OC)C=C2,3.6
CN(C)C1=NC(COC(=O)C2=CC=C(C=C2)N2C=NN=C2)=NC(N)=N1,2.74
CC(c1c(cccc1)c2ccccc2)C,5.2
c1ccccc1CCNc2cc(C3=NNC(N)=N3)ccn2,2.63
NC1=NNC(=N1)C1=CC=NC(NCCC2=CC=CC=C2)=C1,2.63
n1c(N)nc2ncc(CNc3ccccc3)c(C)c2c1N,2.02
c1cc(C)ccc1CNc2cc(C3=NNC(N)=N3)ccn2,2.69
CC1=CC=C(CNC2=CC(=CC=N2)C2=NC(N)=NN2)C=C1,2.69
CCCC1=C2[C@H](C3=C(C)SC=C3)C(C#N)=C(N)OC2=NN1,3.83
[Cl-].CN1C=C[N+](CCCOC(=O)C2=CC(=CC=C2O)N(=O)=O)=C1\C=N\O,-0.71
OCc1cnc(C)c(O)c1C=NNC(=O)c2ccc(N)cc2,1.19
CC1=NC=C(CO)C(\C=N\NC(=O)C2=CC=C(N)C=C2)=C1O,1.19
CC(C)(C)C(O)C(=CC1=CC=C(Cl)C=C1Cl)N1C=NC=N1,4.3
CC(C)(C)C(O)/C(=C\c1ccc(Cl)cc1Cl)/[n]1c[n]c[n]1,4.3
CC(C)(C)C(O)C(=C\C1=CC=C(Cl)C=C1Cl)\N1C=NC=N1,4.3
[CH3:14][C:13]([CH3:15])([CH3:16])[C@@H:11]([OH:12])[C:10](=[CH:9]\[C:8]1=[C:2]([Cl:1])[CH:3]=[C:4]([Cl:5])[CH:6]=[CH:7]1)\[N:17]1[CH:21]=[N:20][CH:19]=[N:18]1,4.3
C[N+]1=C(N(C=C1)COC/C=C\C2=CC=CC=C2)/C=N/O.[Cl-],-0.55
NC(Cc1ccccc1)Cc1ccccc1,3.35
CN(C)C(c1ccccc1)c2ccccc2,3.37
CC(=O)OCC1OC(C(OC(C)=O)C1OC(C)=O)N1C=C(F)C(=O)NC1=O,-0.25
C[C@H]1CN(C[C@@H](C)O1)C(=N)NS(=O)(=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F,4.43
[Cl-].CN1C=C[N+](CCN(CC2=CC=CC=C2)S(=O)(=O)C(F)(F)F)=C1\C=N\O,-0.01
[CH3:14][CH2:13][CH2:12][CH2:11][C@@:8]([CH2:15][N:16]1[CH:20]=[N:19][CH:18]=[N:17]1)([C:9]#[N:10])[C:7]1=[CH:1][CH:2]=[C:3]([Cl:4])[CH:5]=[CH:6]1,2.94
c1cc(Cl)ccc1C(C#N)(CCCC)Cn2ncnc2,2.94
Clc1ccc(cc1)N2CC(=CC2=O)N3CCCCC3,3.0
Cn2cc(N1CCOCC1)c(c2)c3ccc(Cl)cc3,4.2
CC(C)OC(=O)c1cc(OC(=O)N2CCCC2)c(F)cc1Cl,4.22
CC(C)OC(=O)c1cc(OC(=O)N2CCCC2)c(Cl)cc1Cl,4.67
O1C(c2c(Cl)cc(Cl)cc2)(n3ncnc3)OC(COCCOC)C1,2.03
CC1(CO)COC(Cn2cncn2)(OC1)c3ccc(Cl)cc3Cl,2.1
CCC2OC(Cn1cncn1)(OC2C)c3ccc(Cl)cc3Cl,3.41
CCC[C@H]1CO[C@@](CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1,3.5
[CH3:20][CH2:19][CH2:18][C@@H:17]1[CH2:21][O:22][C@@:9]([CH2:10][N:11]2[CH:15]=[N:14][CH:13]=[N:12]2)([O:16]1)[C:8]1=[C:2]([Cl:1])[CH:3]=[C:4]([Cl:5])[CH:6]=[CH:7]1,3.5
CCC1CCOC(CN2C=NC=N2)(O1)C1=CC=C(Cl)C=C1Cl,3.1
CNc1nccn2cc(nc12)c3ccc(cc3OC)S(=O)C,1.88
CCN1c2[nH]c(nc2C(=O)N(CC)C1=O)C1=CC=CC=C1,2.93
CCN1C2=C(NC(=N2)C2=CC=CC=C2)C(=O)N(CC)C1=O,2.93
c1ccccc1CNNC(=O)COc2ccccc2,2.16
[CH3:1][O:2][C:3]1=[CH:8][CH:7]=[C:6]([CH:5]=[CH:4]1)[C@:9]([OH:10])([CH:11]1[CH2:12][CH2:13]1)[C:14]1=[CH:19][N:18]=[CH:17][N:16]=[CH:15]1,1.91
COc1ccc(cc1)C(O)(C1CC1)c1c[n]c[n]c1,1.91
CNc1cccc(c1)NC(=O)Cc1ccccc1,2.31
CN(C)C(=O)N(c1ccccc1)c2ccccc2,2.8
S1C=C(C(C)C)N=C1c2ccc(C(C)C(=O)O)cc2F,4.62
S1C(C)=C(CC)N=C1c2ccc(C(C)C(=O)O)cc2F,4.44
CC(C)Cc1c(c([n]c(c1C(=O)SC)C(F)(F)F)C(F)F)C(=O)SC,4.75
COC1=NC(NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F)=NC(C)=N1,2.8
[Cl-].CN1C=C[N+](COCCC2=CC=CC=C2C(F)(F)F)=C1\C=N\O,-0.21
S1C=C(C(C)C)N=C1c2ccc(C(C)C(=O)O)cc2Cl,4.78
S1C(C)=C(CC)N=C1c2ccc(C(C)C(=O)O)cc2Cl,4.62
OC(=O)CN1(=O)CCN(CC1)C(=O)CN2C(=O)Sc3ccc(Cl)cc23,0.21
Clc1ccc2SC(=O)N(CC(=O)N3CCN(CC(=O)O)CC3)c2c1,-0.71
[Cl-].CN1C=C[N+](CCCOC(=O)C2=CC=C(Cl)C=C2O)=C1\C=N\O,-0.07
NC(=O)C1=C(N2CCOCC2)C(=CN1)C1=CC=C(Cl)C=C1,2.4
CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)[n]1cc[n]c1,4.1
c1ccccc1CCCc2ccccc2,3.43
CCC(C1=CC=CC=C1)C2=CC=CC=C2,3.43
Cc1cc(Cc2ccccc2)c(C)cc1,5.65
[OH:1][C@H:2]1[NH:3][C@H:4]([OH:5])[C:6]([NH:7]1)([C:8]1=[CH:13][CH:12]=[CH:11][CH:10]=[CH:9]1)[C:14]1=[CH:19][CH:18]=[CH:17][CH:16]=[CH:15]1,2.47
c1cnccc1c2cnc(OCCCOC(=O)C)cc2,2.48
c1cnccc1c2cnc(NCCCCO)c(C#N)c2,1.93
COc1ccccc1NC(=O)Nc2ccccc2OC,2.98
c1cnccc1c2cnc(NCCCOC)c(C#N)c2,2.03
c1cnccc1c2cnc(NC(CC)CO)c(C#N)c2,1.04
NC(=O)c1ccc(N=NN(C)Cc2ccccc2)cc1,2.76
CN(CC1=CC=CC=C1)\N=N\C1=CC=C(C=C1)C(N)=O,2.76
c1ccccc1C(C)=NNC(N)=Nc2ccccc2,2.18
C/C(=N/NC(=NC1=CC=CC=C1)N)/C2=CC=CC=C2,2.18
C\C(=N/N\C(N)=N\C1=CC=CC=C1)C1=CC=CC=C1,2.18
CC1=CC=CC(NC(=O)CSC2=CC=CC=N2)=C1C,3.19
c1cc2C(=O)C(C(=O)OCOC(=O)C)=CN(CC)c2nc1C,1.21
O=C1NC(=O)NC(=O)C1(CC)CC2COc3ccccc3O2,1.85
CSCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)O,1.01
s1cccc1CC(=O)NC2C(=O)N3C(C(=O)O)=C(CSC)CSC23,1.01
Cc1c(O)c(=O)ccn1CCCOC(=O)c2ccccn2,-0.18
Cc1c(O)c(=O)ccn1CCCOC(=O)c2cccnc2,-0.25
O=C(CSC1=CC=CC=C1C(=O)OCC#N)N1CCCC1,2.57
S1C=C(C(=O)N(C)C)N=C1c2ccc(C(C)C(=O)O)cc2,2.15
c1cc(N)ccc1S(=O)(=O)NC(=O)c2c(C)ccc(C)c2,2.19
CCO\N=C\NC1=CC=C(OCC#C)C(OCC#C)=C1,1.9
CCON=CNc1ccc(OCC#C)c(OCC#C)c1,1.9
c1cnccc1c2c(C)nc(NCCOC(=O)C)cc2,2.59
CC(=O)OCCCNC1=NC=C(C=C1)C1=CC=NC=C1,2.42
c1cnccc1c2cnc(NCCOC(=O)CC)cc2,2.47
N1(C2OC(COC(=O)C)C(OC(=O)C)C2OC(=O)C)C(=O)NC(=O)C=C1,-0.36
O=C1N(C(C)C)C(=O)NC(=O)C1(CC)c2ccccc2,2.58
C1(OC(C)C)=NC(=O)NC(=O)C1(CC)c2ccccc2,2.22
CCC1(c2ccccc2)C(=O)NC(=NC1=O)OC(C)C,1.79
C1(=O)N(C)C(=O)NC(=O)C1(CC)C(C)c2ccccc2,3.14
CCC1(CCC2=CC=CC=C2)C(=O)NC(=O)N(C)C1=O,3.14
Cc1cccc(c1)N2CC(=CC2=O)N3CCOCC3,1.5
Cc1ccc(cc1)N2CC(=CC2=O)N3CCOCC3,1.4
CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1,2.8
[Br-].C[N+](C)(C)C1=CC=C(C=C1)C1=CC=CC=C1,-1.87
OS(=O)(=O)OCCN1CCN(CC1)C(=O)CN2C(=O)Sc3ccc(Cl)cc23,-1.47
OCCN1(=O)CCN(CC1)C(=O)CN2C(=O)Sc3ccc(Cl)cc23,0.05
COC1(OC)N(C(=O)N=C1N2CCOCC2)c3ccc(Cl)cc3,1.7
OCCN1CCN(CC1)C(=O)CN1c2cc(Cl)ccc2SC1=O,1.04
OC1(Cn2cncn2)CCCC1Cc3ccc(Cl)cc3,3.11
CC(C)(C)C(O)C(=C\C1=CC=C(Cl)C=C1)\N1C=NC=N1,3.67
CC(C)(C)C(O)/C(=C\c1ccc(Cl)cc1)/[n]1c[n]c[n]1,3.67
CC(C)(C)C(O)C(=CC1=CC=C(Cl)C=C1)N1C=NC=N1,3.67
[CH3:11][C@H:10]([CH:12]1[CH2:13][CH2:14]1)[C@:8]([OH:9])([CH2:15][N:16]1[CH:20]=[N:19][CH:18]=[N:17]1)[C:7]1=[CH:1][CH:2]=[C:3]([Cl:4])[CH:5]=[CH:6]1,2.9
CC[C@]1([C@H](C1(Cl)Cl)C)C(=O)N[C@H](C)C2=CC=C(C=C2)Cl,4.28
NS(=O)(=O)c1cc(cs1)S(=O)(=O)c2ccc(CN3CCOCC3)cc2,0.98
CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)OC(=O)C)OC(=O)C,-0.36
C1CC1C(=O)NC2=CC=C(C=C2)[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O,0.75
[CH3:9]\[C:8](=[N:10]/[NH:11][C:12]1=[N:19][C:17]([CH3:18])=[CH:16][C:14]([CH3:15])=[N:13]1)[C:7]1=[C:2]([CH3:1])[CH:3]=[CH:4][CH:5]=[CH:6]1,2.98
CCOC1=C(OS(=O)(=O)N\C(O)=N\C2=NC(OC)=CC(OC)=N2)C=CC=C1,2.89
CCOc1ccccc1OS(=O)(=O)NC(O)=Nc1[n]c(cc([n]1)OC)OC,2.89
CCOC1=CC=CC=C1OS(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1,2.89
CCCOC1=NN(C(=O)N1C)C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C(=O)OC.[Na+],-1.55
COC(=O)C1=CC(OC)=C(OC)C=C1NC(=O)CSC1=NN=CN1C,2.78
CO[C@]12[C@H]3N[C@H]3CN1C1=C([C@H]2COC(N)=O)C(=O)C(N)=C(C)C1=O,-0.4
[H:25][C@@:24]12[CH2:26][N:27]3[C:9]4=[C:10]([C:2](=[O:1])[C:3]([NH2:4])=[C:5]([CH3:6])[C:7]4=[O:8])[C@:11]([H:12])([CH2:13][O:14][C:15]([NH2:17])=[O:16])[C@@:18]3([O:19][CH3:20])[C@:21]1([H:22])[NH:23]2,-0.4
COC12C3NC3CN1C1=C(C2COC(N)=O)C(=O)C(N)=C(C)C1=O,-0.4
NCC(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)NCC(O)=O,-2.75
NCC(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O,-3.35
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)NCC(=O)NCC(=O)O)N,-2.72
NC(CC1=CNC2=CC=CC=C12)C(=O)NCC(=O)NCC(O)=O,-2.75
[NH3+]C(CC1=CNC2=CC=CC=C12)C(=O)NCC(=O)NCC([O-])=O,-2.72
n1c(N)nc(N)c(Cc2cc(OC)c(C(=O)OC)c(OC)c2)c1,0.95
CCNC(=O)NS(=O)(=O)c1cnccc1Nc2ccccc2C,3.06
CC(=O)c1c(cc(Cc2c[n]c(N)[n]c2N)cc1OC)OC,1.1
NC(=O)NCCCCN1N=C(C=CC1=O)c1ccccc1,1.21
CNC(=O)NCCCN1N=C(C=CC1=O)c1ccccc1,1.16
C/C(=N/Nc1[n]c(C)cc(C)[n]1)/c1ccccc1C,2.98
CC[C@@]1([C@@H](C1(Cl)Cl)C)C(=O)N[C@H](C)C2=CC=C(C=C2)Cl,4.23
c1cc(NC(=O)C2CC2)ccc1C(O)C(CO)NC(=O)C(Cl)Cl,0.75
Cc2nc1ccccc1c(=O)n2CC(=O)N3CCOCC3,0.36
OCCCC[n]1c[n]c2C(=O)N=C(Nc3ccccc3)Nc12,1.26
CCCOC1=C(CNC2=C3N=CN=C3N=CN2)C=CC=C1,3.27
CCCOC1=CC=CC=C1CNC1=NC=NC2=C1N=CN2,3.27
CCCOC1=CC=C(CNC2=C3N=CN=C3N=CN2)C=C1,3.15
CCCOC1=CC=C(CNC2=NC=NC3=C2N=CN3)C=C1,3.15
CCCOC1=CC(CNC2=C3N=CN=C3N=CN2)=CC=C1,3.12
CCCOC1=CC=CC(CNC2=NC=NC3=C2N=CN3)=C1,3.12
C(CCC1=CC=CC=C1)CNC1=C2N=CN=C2N=CN1,3.29
C(CCC1=CC=CC=C1)CNC1=NC=NC2=C1N=CN2,3.29
CCCC1=C(CNC2=C3N=CN=C3N=CN2)C=CC=C1,3.47
CCCC1=CC=CC=C1CNC1=NC=NC2=C1N=CN2,3.47
CCCC1=CC(CNC2=C3N=CN=C3N=CN2)=CC=C1,3.53
CCCC1=CC=CC(CNC2=NC=NC3=C2N=CN3)=C1,3.53
CCCC1=CC=C(CNC2=C3N=CN=C3N=CN2)C=C1,3.72
CCCC1=CC=C(CNC2=NC=NC3=C2N=CN3)C=C1,3.72
CC(=C)CNC(=S)N(N)C1=CC2=CC=CC=C2C=C1,0.62
COC(=O)c1ccccc1CS(=O)(=O)Nc2nc(OC)cc(OC)n2,2.4
Cc1cnc(cn1)C(=O)OCCCn2ccc(=O)c(O)c2C,-0.49
[Cl-].CN1C=C[N+](CCCOC(=O)C2=CC=CC=C2O)=C1\C=N\O,-1.0
[O-][N+](=O)C1=CC=CC(=C1)C1=NOC(CC2CCCCC2)=N1,5.17
OCCCCN1C=NC2=C1N=C(NC1=CC=CC=C1)NC2=O,1.26
n1c(N)nc(N)c(Cc2cc(OC)c(OCC(#N))c(OC)c2)c1,0.72
CCOC(=O)CNC(=O)COC(=O)C1=CC=CC=C1OC(C)=O,0.99
OCC1OC(C(O)C1O)n3cnc4c(NCc2ccco2)ncnc34,0.52
CC(=O)Oc1ccccc1C(=O)OCC(=O)N2CCOCC2,0.3
c1cc(N)ccc1S(=O)(=O)c2c(OC)cc(OC)cc2OC,1.03
COC(=O)[C@@H]1CCCN1C(=O)COC(=O)C2=CC=CC=C2,1.42
c1ccccc1C(=O)OCC(=O)N2C(C(=O)OC)CCC2,1.42
O=C(\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1,2.82
C1CCCCN1C(=O)C=Cc2cc3OCOc3cc2,2.82
O=C1CC2(CCCC2)C(=O)N1OCc1ccccc1,2.3
c1ccccc1C(=O)OCC(=O)N(CC=C)CC=C,2.34
CCCCNC(=O)c1cc2cc(O)c(O)cc2cc1,2.72
S1C=C(C(C)C)N=C1c2ccc(C(C)C(=O)O)cc2,4.29
S1C(C)=C(CC)N=C1c2ccc(C(C)C(=O)O)cc2,3.99
c1cc(N)ccc1S(=O)(=O)c2c(C)cc(C)cc2C,3.06
CN(C)(=O)C(c1ccccc1)c2ccccc2,0.82
CC1=CC(=O)C=C(C)N1C1=CC=C(C)C(C)=C1,2.95
NC(=O)N1CCN(CC2=CC=NC(NC3=NC=C(S3)C#N)=C2)CC1,1.91
[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)CSCC#N)OC)C(O)=O,-0.6
CO[C@@]1(NC(=O)CSCC#N)[C@@H]2SCC(CSC3=NN=NN3C)=C(N2C1=O)C(O)=O,-0.6
COC1(NC(=O)CSCC#N)C2SCC(CSC3=NN=NN3C)=C(N2C1=O)C(O)=O,-0.6
COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)N(C)C1=NC(C)=NC(OC)=N1,1.5
CC(C)c1cc(ccc1)-c1ccccc1,5.33
CC(C)C1=CC=C(C=C1)C1=CC=CC=C1,5.51
O=C1Nc2ccccc2CC1c1ccccc1,2.93
CNC1=CC=C(C=C1)C1=NC2=CC=C(C)C=C2S1,3.1
NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=NN1C1=CC=CC=C1,1.52
COC1=CC=CC(NC(=O)CSC2=NN=C3C=CC=CN23)=C1,2.45
CCOC(=O)CSC1=NN=NN1C1=C2C=CC=CC2=CC=C1,3.8
Nc3nc(N)c2c(OCc1ccccc1)cccc2n3,2.82
c1cnccc1c2cnc(N3CCCC3)c(C#N)c2,2.95
CN(CC1=CC=CC=C1)\N=N\C1=CC=C(C=C1)C#N,3.82
C(#N)c1ccc(N=NN(C)Cc2ccccc2)cc1,3.82
[Cl-].C[N+]1=C(SC(NC2=CC=CC=C2)=N1)C1=CC=CC=C1,1.74
CN(C)C1=CC=C(C=C1)C1=NC2=C(S1)C=CC=C2,3.4
CN(C)C1=CC=C(C=C1)C1=NC2=C(S1)C=C(O)C=C2,2.0
CS(=O)(=O)Oc1cc(ccc1)NC(=O)Cc1ccccc1,2.32
CNC1=CC=C(C=C1)C1=NC2=C(S1)C=C(OC)C=C2,2.6
c1ccccc1C(=O)NCC(=O)Oc2cc(S(=O)(=O)N)ccc2,0.84
c1ccccc1C(=O)NCC(=O)Oc2cc(N)ccc2,1.3
c1ccccc1C(=O)NCC(=O)Oc2ccc(N)cc2,1.01
c1cccc(O)c1C=NNC(=O)c2ccc(OC)cc2,3.34
COC1=CC=C(C=C1)C(=O)N\N=C\C1=C(O)C=CC=C1,3.34
c1ccc(Oc2ccccc2)cc1C=NOC(=O)NC,3.12
CNC(=O)O/N=C\C1=CC(=CC=C1)OC2=CC=CC=C2,3.12
CNC(=O)O\N=C\C1=CC(OC2=CC=CC=C2)=CC=C1,3.12
c1cc(N(=O)=O)ccc1C(=O)N(C)NC(=S)Nc2ccccc2,2.68
CN(CC1=CC=C(C=C1)[N+]([O-])=O)\N=N\C1=CC=C(C=C1)C(O)=O,4.03
OC(=O)c1ccc(N=NN(C)Cc2ccc(N(=O)(=O))cc2)cc1,4.03
CC1=NC=C(CO)C(\C=N\NC(=O)C2=CC=C(C=C2)N(=O)=O)=C1O,1.55
OC1CC2=C(O)C=C(O)C=C2OC1C1=CC=C(O)C(O)=C1,0.51
COc1ccc(cc1)C(=O)CS(=O)(=O)c1ccccc1,2.18
CC(=O)OC1=CC(C)=C(OC(C)=O)C2=C1C=CC=C2,3.59
COc2c1oc(=O)c(C)cc1cc3c(C)c(C)oc23,3.28
Cc1ccc(cc1)S(=O)(=O)CC(=O)c1ccccc1,2.45
Cc1ccc(cc1)C(=O)CS(=O)(=O)c1ccccc1,2.7
OC(=O)C(OCc1ccccc1)c2ccccc2,2.0
OC(=O)Cc1ccc(cc1)OCc1ccccc1,2.72
Cc2coc3c(C)c1oc(=O)c(C)c(C)c1cc23,3.62
CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,3.1
Cc3sc2c(C)cc1c(C)cc(=O)oc1c2c3C,4.09
O=C(OCCc1ccccc1)c1ccccc1,4.01
CC(C(O)=O)(c1ccccc1)c1ccccc1,2.69
CCOP(=O)(Oc1ccc(C#N)cc1)c2ccccc2,2.44
[CH3:11][CH2:10][O:9][P@:7](=[S:8])([O:12][C:13]1=[CH:20][CH:19]=[C:16]([CH:15]=[CH:14]1)[C:17]#[N:18])[C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]1,4.29
CCOP(=S)(Oc1ccc(cc1)C#N)c1ccccc1,4.29
OCc1cnc(C)c(O)c1C=NNC(=O)c2ccc(N(=O)=O)cc2,1.55
COC1=CC(=CC=C1C1=NC2=CC=CC=C2N1)S(C)=O,2.15
c1cc(OC)cc(OC)c1C2=Cc3cnccc3N2,3.5
c1cc(OC)cc(OC)c1C2=Nc3ccccc3N2,2.59
NC(C(=O)NC1C2SCC(Cl)=C(N2C1=O)C(O)=O)C1=CC=CC=C1,-1.79
CC1=NC=C(CO)C(\C=N\NC(=O)C2=CC(Cl)=CC=C2)=C1O,2.96
c1cc(C(=O)O)ccc1N=NN(C)Cc2ccc(Cl)cc2,4.85
CN(CC1=CC=C(Cl)C=C1)\N=N\C1=CC=C(C=C1)C(O)=O,4.85
ClC1=CC=C(C=C1)C1=CNC(C#N)=C1N1CCOCC1,3.5
COC1=CC2=NC(=NN2C(OC)=C1)S(=O)(=O)NC1=C(Cl)C(C)=CC=C1Cl,2.5
CC(C)(C)C1=NN(C(=O)O1)c1cc(OCC#C)c(Cl)cc1Cl,3.95
CC1=NN(c2cc(CC(Cl)C(=O)OCC)c(Cl)cc2F)C(=O)N1C(F)F,3.36
OCc1cnc(C)c(O)c1C=NNC(=O)c2cc(Br)ccc2,3.07
CC1=NC=C(CO)C(\C=N\NC(=O)C2=CC(Br)=CC=C2)=C1O,3.07
COC(=O)C1=CC=CC=C1NC(=S)C1=CC=C(O)C=C1O,2.92
c2ccccc2C(=O)c1cc(N(=O)(=O))c(S(=O)CC)cc1,3.82
OC(=O)COc1cc(NC(=O)c2ccccc2)ccc1,1.99
CC(=O)C1=CC=CC(NC(=S)C2=CC=C(O)C=C2O)=C1,2.36
c1ccccc1C(=O)NCC(=O)Oc2ccccc2,2.31
OC(=O)[C@@H]1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,2.1
OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1,2.1
CC(=O)c1cc(ccc1)Nc1ccccc1C(O)=O,4.07
C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O.C(C(CO)(CO)N)O,-0.59
c1ccccc1c2ccc(OC3CC(=O)N3)cc2,2.61
OCc1cnc(C)c(O)c1C=NNC(=O)c2cc(Cl)ccc2,2.96
[NH2:8][C@H:7]([C:9](=[O:10])[NH:11][C@H:12]1[C@H:21]2[S:20][CH2:19][C:17]([Cl:18])=[C:16]([N:15]2[C:13]1=[O:14])[C:22]([OH:24])=[O:23])[C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]1,-1.79
c1cccc(O)c1C=NNC(=O)c2ccc(C)cc2,3.39
[NH3+][C@H](C(=O)N[C@@H]1[C@@H]2SCC(Cl)=C(N2C1=O)C([O-])=O)C1=CC=CC=C1,-1.79
CC1=CC=C(C=C1)C(=O)N\N=C\C1=C(O)C=CC=C1,3.39
C\C=N\N(C(=O)C1=CC=CC=C1)C1=CC=CC=C1,2.76
c1ccccc1C(=O)N(N=CC)c2ccccc2,2.76
CNc3ccc2cc1ccccc1nc2c3CO,2.1
OCc1cnc(C)c(O)c1C=NNC(=O)c2cc(F)ccc2,2.42
CC1=NC=C(CO)C(\C=N\NC(=O)C2=CC(F)=CC=C2)=C1O,2.42
COC(=O)C1=C(OS(=O)(=O)NC(=O)NC2=NC(OC)=CC(OC)=N2)N=C(C=C1)C(F)(F)F,1.3
COC(=O)C1=CC=C(N=C1S(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1)C(F)(F)F,0.96
COC(=O)C1=CC=C(N=C1S(=O)(=O)N([Na])C(=O)NC1=NC(OC)=CC(OC)=N1)C(F)(F)F,0.96
NS(=O)(=O)C1=CC2=C(N[C@H](CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F,1.19
[CH3:24][C@@H:10]([NH:11][NH:12][C:13](=[O:14])[NH:15][C:16]1=[CH:23][C:21]([F:22])=[CH:20][C:18]([F:19])=[CH:17]1)[C:9]1=[N:1][CH:2]=[CH:3][C:4](=[CH:8]1)[C:5]([OH:7])=[O:6],1.09
C[C@H]1CCC2=C(C1)SC(NC(=O)C1=CC=C(F)C(F)=C1)=N2,4.79
c1ccc(Cl)c(Nc2ccccc2CC(=O)O)c1C,4.37
c1cc(Cl)c(C)c(Nc2ccccc2CC(=O)O)c1,4.64
ClC1=CC=C(C=C1)C(=O)NCCC1=CC=CC=C1,3.71
NS(=O)(=O)C1=CC2=C(C=C1Cl)N=C(CSCC1=CC=CC=C1)NS2(=O)=O,1.73
C1=CC=C(C=C1)CSCC2=NS(=O)(=O)C3=CC(=C(C=C3N2)Cl)S(=O)(=O)N,1.73
O[C@H]1Cc2c(cc(O)cc2O)O[C@@H]1c1cc(O)c(O)cc1,0.51
O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O)C(O)=C1,0.67
O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1,0.13
c1cc(C)ccc1N(C(=O)C)c2ccccc2,3.05
Cc1cc(ccc1)NC(=O)Cc1ccccc1,3.14
C=CCNC(=S)NN=C(c1ccccn1)c2ccccn2,1.68
N1=CNC=C1CCSC2=NC=C(c3cc(C(=O)N)ccc3)N2,1.61
N1=CNC=C1CCSC2=NC=C(c3ccc(C(=O)N)cc3)N2,1.4
NC(Cc1ccccc1)C(=O)OCn2ncc3C(=O)NC=Nc23,0.4
NC(CC1=CC=CC=C1)C(=O)OCN1N=CC2=C1NC=NC2=O,0.4
CCNC(=S)NN=C(c1cccc(c1)N(=O)=O)c2ccccn2,2.53
CCNC(=S)N\N=C(\C1=CC=CC(=C1)N(=O)=O)C1=CC=CC=N1,2.53
CNc1ccc(cc1)c3cn2cc(SC)ccc2n3,3.9
c1ccccc1C(=O)N(C)NC(=S)Nc2ccccc2,2.47
OCc1cnc(C)c(O)c1C=NNC(=O)c2ccc(O)cc2,1.89
CC1=NC=C(CO)C(\C=N\NC(=O)C2=CC=C(O)C=C2)=C1O,1.89
c1cc(S(=O)C)cc(OC)c1C2=CN3C=CN=C(OC)C3=N2,1.49
OC(=O)CCCON=C(c1ccccc1)c2cncnc2,2.2
OC(=O)CCCO\N=C(\C1=CC=CC=C1)C1=CN=CN=C1,2.2
OC(=O)CCCON=C(c1ccccc1)c2ccncn2,1.95
OC(=O)CCCO\N=C(\C1=CC=CC=C1)C1=CC=NC=N1,1.95
OC(=O)CCCON=C(c1ccccc1)c2ncccn2,1.64
OC(=O)CCCO\N=C(\C1=CC=CC=C1)C1=NC=CC=N1,1.64
Cc1ccc(NC(=O)Cc2ccccc2)cc1,3.05
CC(C(c1ccccc1)c1ccccc1)[N+]([O-])=O,3.91
Cc2ccc(CO)c(C=NNC(=O)c1ccncc1)c2O,2.16
CN(C(=O)COc1ccccc1)c1ccccc1,2.25
COc1ccc2cc(CC(=O)OCC(=O)N)ccc2c1,1.88
CCOC1=CC=CC=C1NC(=S)C1=CC=C(O)C=C1O,3.8
CCOC1=CC=C(NC(=S)C2=CC=C(O)C=C2O)C=C1,3.49
c1cc(C)ccc1S(=O)(=O)N(C)C(=O)c2ccccc2,2.95
c1cc(N)cc(O)c1C(=O)Oc2c(C)cccc2C,3.88
c1cc(OC)ccc1COc2ccccc2C(=O)N,1.63
CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1,2.79
NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1,0.6
S1C=C(CC=C)N=C1c2ccc(C(C)C(=O)O)cc2,4.11
CC1C(=O)C(Cc2c[n]ccc2)=C(C)C(=O)C=1C,2.55
Cc3cc1c(ccc2c(C)c(C)c(=O)n(C)c12)o3,3.54
Cc1cc2c(o1)c(C)cc3c(C)cc(=O)n(C)c23,3.43
Cc1cc(=O)n(C)c2c1cc(C)c3occ(C)c23,3.3
CC1=C(C)C2=C3NC(=O)C=C(C)C3=CC(C)=C2O1,3.5
COc1ccc(cc1)NC(=O)Cc1ccccc1,2.49
COc1cc(ccc1)NC(=O)Cc1ccccc1,2.86
COc1ccccc1NC(=O)Cc1ccccc1,2.68
NC(=O)c1ccccc1Cc2ccc(OC)cc2,1.63
CN(C)C(=O)c1cc(ccc1)Oc1ccccc1,2.57
c1cc(Oc2ccccc2)ccc1NC(=O)NNC(=O)C,2.01
CC1=CC=C(CO)C(\C=N\NC(=O)C2=CC=NC=C2)=C1O,2.16
CCCSC1=NC2=C(SCC2)C(=O)N1C1=CC=C(Br)C=C1,4.61
ClCCOC(c1ccccc1)c1ccccc1,4.38
C\C(=N\NC(=S)NNC(=S)NC1=CC=CC=C1Cl)C1=CC=CC=N1,2.67
C\C(=N/NC(=S)NNC(=S)NC1=C(Cl)C=CC=C1)C1=NC=CC=C1,2.67
n1c(N)nc2ncc(CNc3ccc(Cl)cc3)c(C)c2c1N,2.03
CCOC(=O)C1=CC=CC=C1S(=O)(=O)NN(C=O)C1=NC(Cl)=CC(OC)=N1,2.5
NCCCN1c2ccccc2Sc2ccc(Cl)cc12,4.47
COCO\N=C\NC1=CC(Cl)=C(OCC#C)C(OCC#C)=C1,2.2
COCON=CNc1cc(Cl)c(OCC#C)c(OCC#C)c1,2.2
CCO\N=C\NC1=CC(Cl)=C(OCC#C)C(OCC#C)=C1,2.6
CCON=CNc1cc(Cl)c(OCC#C)c(OCC#C)c1,2.6
c2ccccc2CNNC(=O)COc1ccc(Cl)cc1,2.92
Clc1ccc(cc1)N3C(=O)C=C(N2CCCCC2)C3=O,3.4
CN(C)C(=O)Nc1ccc(cc1)Oc1ccc(Cl)cc1,3.7
COC(=O)CSc1cc(/N=C2\SC(=O)N3CCCCN3\2)c(F)cc1Cl,3.77
COC(=O)CSC1=CC(N=C2SC(=O)N3CCCCN23)=C(F)C=C1Cl,3.77
CCCOC/C(=N\c1ccc(Cl)cc1C(F)(F)F)/[n]1c[n]cc1,1.4
CCCOCC(=NC1=C(C=C(Cl)C=C1)C(F)(F)F)N1C=CN=C1,1.4
CCCOC\C(=N/C1=CC(=CC(Cl)=C1)C(F)(F)F)N1C=CN=C1,1.4
C#CCOc1cc(OC(=O)N2CCCCC2)c(Cl)cc1Cl,4.25
[Cl-].CN1C=C[N+](CCCOC(=O)C2=CC(Cl)=CC(Cl)=C2O)=C1\C=N\O,0.47
CC(=NNC(=S)NNC(=S)Nc1ccccc1Cl)c2ccccn2,2.67
CC(C)C(O)(c1ccc(cc1)OC(F)(F)F)c1c[n]c[n]c1,3.34
OCc1cnc(C)c(O)c1C=NNC(=O)c2ccccc2,2.23
[CH3:15][CH:14]([CH3:16])[C@@:12]([OH:13])([C:11]1=[CH:1][CH:2]=[C:3]([O:4][C:5]([F:6])([F:7])[F:8])[CH:9]=[CH:10]1)[C:17]1=[CH:22][N:21]=[CH:20][N:19]=[CH:18]1,3.34
CC1=NC=C(CO)C(\C=N\NC(=O)C2=CC=CC=C2)=C1O,2.23
CS(=O)(=O)Nc3cccc(Cn1cnc2ccccc12)c3,2.08
N1=CSC=C1C2=Nc3ccccc3N2C(=O)OCC(C)C,3.46
c1ncc2n(C)c(c3c(OC)cc(OC)cc3)nc2c1,2.68
c1ncc2nc(c3c(OC)cc(OC)cc3)n(C)c2c1,2.66
c1cc(C(=O)O)ccc1N=NN(C)Cc2ccccc2,4.04
CN(CC1=CC=CC=C1)\N=N\C1=CC=C(C=C1)C(O)=O,4.04
CC(=O)NC1=CC=C(\C=C\C2=NNC(=O)C=C2C)C=C1,1.27
[CH3:20][C:2](=[O:1])[NH:3][C:4]1=[CH:19][CH:18]=[C:7]([CH:6]=[CH:5]1)\[N:8]=[N:9]/[C:10]1=[CH:17][C:15]([CH3:16])=[CH:14][CH:13]=[C:11]1[OH:12],2.85
Cc1cccc(C)c1C(=N)c2ccccc2,3.53
c1cccc(C)c1C(=N)c2c(C)cccc2,3.31
c1cc(C)ccc1C(=N)c2ccc(C)cc2,3.71
COCO\N=C\NC1=CC(F)=C(OCC#C)C(OCC#C)=C1,1.7
COCON=CNc1cc(F)c(OCC#C)c(OCC#C)c1,1.7
CCO\N=C\NC1=CC(F)=C(OCC#C)C(OCC#C)=C1,2.1
CCON=CNc1cc(F)c(OCC#C)c(OCC#C)c1,2.1
Fc1ccc(cc1)N3C(=O)C=C(N2CCCCC2)C3=O,2.6
CN1C=C(C(=O)NCCO)C(NC2=CC=C(I)C=C2F)=CC1=O,1.49
CN(C)C(=O)C1=CN(C)C(=O)C=C1NC1=CC=C(I)C=C1F,1.18
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1[n]c(NC)[n]c([n]1)OCC,1.59
O=C1C2(C)C3OC(=O)C(=C)C3CCC(C)C2C=C1,1.03
C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C2=C,1.03
c1ccc2NC(C)=Cc2c1OCC(O)CNC(C)C,2.3
COC1=CC=CC=C1NC(=O)OCCN2CCCCC2.Cl,3.11
COC1=CC=CC(=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-],3.32
[Cl-].COC1=CC=C(NC(=O)OCC[NH+]2CCCCC2)C=C1,2.95
CCN(CC)CC(=O)NC1c2cc(C)ccc2OC1,2.69
CCC(C)(C)c2ccc(OCC1CN=C(N)O1)cc2,3.69
C1CCCCN1CC(=O)Nc2cc(OCC)ccc2,3.17
C1CCCCN1CC(=O)Nc2ccc(OCC)cc2,2.82
CN(OC)C(=O)Nc1ccc(cc1)C1CCCCC1,4.08
CC(C)NC[C@H](O)COC1=C2C=C(C)NC2=CC=C1,2.3
CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)c1ccccc1,2.03
CC(CC(C3=C)C2OC3=O)(C1=O)C(C=C1)C(C2)C,1.17
CCN(CC)C(=O)C1(CC1CN)C1=CC=CC=C1,2.03
CCN(CC(=O)NC1CCc2ccccc21)CC,2.74
C1CCCCN1CC(=O)Nc2ccc(CC)cc2,3.52
CN(C)C(=O)Nc1ccc(cc1)C1CCCCC1,3.83
CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C,1.95
C1CC2(NC)c3ccccc3CC2CC1CN,1.84
CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O,0.4
CNC(=O)N(C)C(=O)Nc1cc(C(CC)CC)ccc1F,4.46
CCOC1=CC=C(NC(=O)OC(CCl)COC)C=C1OCC,2.82
C1C2C(=O)N(C(C)C(=O)CCN(C)C)C(=O)C2CC=C1,0.77
CC(C)CC(N)C(=O)NC(C(=O)O)Cc1ccccc1,-1.15
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N,-1.15
c1ccccc1CC(N)C(=O)NC(C(=O)O)CC(C)C,-1.17
C1N=C(N)OC1CN(C2)CCN(C2)c3c(OC)cccc3,0.76
C1N=C(N)OC1CN(C2)CCN(C2)c3cc(OC)ccc3,0.87
C1N=C(N)OC1CN(C2)CCN(C2)c3ccc(OC)cc3,0.68
Cc1ccccc1N2CCN(CC2)CC3CN=C(N)O3,1.78
Cc1cccc(c1)N2CCN(CC2)CC3CN=C(N)O3,1.46
C1N=C(N)OC1CN(C2)CCN(C2)c3ccc(C)cc3,1.23
Cc1[n]c(N)[n]c(N)c1C12CC3CC(C1)CC(C2)C3,2.64
[Cl-].CN(CCC[N+]1=C(C)N(C)C=C1)S(=O)(=O)C1=CC=CC=C1,-2.26
c1ccc(S(=O)(=O)N(C)C)cc1N(C)C(=O)CCC(=O)OCC,0.84
Cc1ccc(cc1)S(=O)(=O)NC(CCC(=O)NCCC)C(O)=O,0.02
c1cc(N(=O)(=O))ccc1C(O)C(CO)NC(=O)C(CC)CC,1.71
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)N,-1.74
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N,-1.94
CC(C)CC(N)C(=O)NC(Cc1ccc(O)cc1)C(O)=O,-1.94
CCOc1ccccc1NC(=O)OCCN1CCOCC1,2.27
CCOc1cccc(NC(=O)OCCN2CCOCC2)c1,2.5
CCOc1ccc(NC(=O)OCCN2CCOCC2)cc1,2.18
[CH3:19][CH:18]([CH3:20])[CH2:17][CH:13]([NH:12][C:10](=[O:11])[C@@H:8]([NH2:9])[CH2:7][C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]1)[C:14]([OH:16])=[O:15],-1.17
Cc1cccc(CC)c1N(COC(C)C)C(=O)CCl,3.5
[CH3:1][CH2:2][C:3]1=[C:9]([N:10]([C@H:11]([CH3:12])[CH2:13][O:14][CH3:15])[C:16](=[O:17])[CH2:18][Cl:19])[C:7]([CH3:8])=[CH:6][CH:5]=[CH:4]1,3.13
CC1C(OC(=O)C)C(OC(=O)C)C(NC(=O)N(N=O)CCCl)C(OC(=O)C)O1,1.32
CCCCCCNC(=O)\C=C\C1=CC(O)=C(O)C=C1,3.36
CCOC(=CC1=CC=CC=C1)C(=O)NC(C)CC,3.2
CCC(C)NC(=O)/C(=C/C1=CC=CC=C1)/OCC,3.2
CCO\C(=C/C(=O)NC(C)CC)C1=CC=CC=C1,3.2
CCN(CCOC(=O)/C=C/c1ccccc1)CC,3.61
CCN(CC)CCOC(=O)C=CC1=CC=CC=C1,3.61
CCC(=O)C1(CCN(C)CC1)c2cccc(O)c2,1.02
c1c(O)c2CCC3N(CCC)CCOC3c2cc1,2.22
CCCN1CCO[C@H]2[C@H]1CCC3=C2C=C(C=C3)O,2.44
C1C2N(CCC)CCOC2c3cc(O)ccc3C1,2.44
C1CC2(NC)c3ccccc3C(O)CC2CC1,1.84
C1CC2(NC)c3cc(OC)ccc3CC2CC1,3.54
C1CC2(NC)c3ccc(OC)cc3CC2CC1,3.51
OC1CC2(NC)c3ccccc3CCC2CC1,2.37
C1CCCCN1CCC(=O)c2ccccc2C,3.54
C1CCCCN1CCC(=O)c2ccc(C)cc2,3.55
C1CCCCN1CC(C)C(=O)c2ccccc2,3.51
CCOC(=O)C1CCN(CC1)S(=O)(=O)C1=NN2C(=N1)N=C(C)C=C2C,2.71
CC(C)=CCNc1[n]c[n]c2c1[n]c[n]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,1.3
CC(C)=CCNC1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O,1.3
c1ccccc1C(=O)OCC(=O)N(C(C)C)C(C)C,2.56
CCCCCCNC(=O)C=Cc1cc(O)c(O)cc1,3.37
c1ccccc1C(=O)OCC(=O)NCCCCCC,2.81
[CH3:16][C:15]([CH3:17])([CH3:18])[C@@H:13]([Br:14])[C:11](=[O:12])[NH:10][C:2]([CH3:1])([CH3:9])[C:3]1=[CH:8][CH:7]=[CH:6][CH:5]=[CH:4]1,3.47
CC(C)(C)C(Br)C(\O)=N\C(C)(C)C1=CC=CC=C1,3.47
CC(C)(C)C(Br)C(O)=NC(C)(C)c1ccccc1,3.47
CC(C)(C)C(Br)C(=O)NC(C)(C)C1=CC=CC=C1,3.47
S=C=NCCCCCCCCc1ccccc1,5.81
CCSC(=CC1=CC=CC=C1)C(=O)NC(C)CC,3.4
CCC(C)NC(=O)/C(=C/C1=CC=CC=C1)/SCC,3.4
CCS\C(=C/C(=O)NC(C)CC)C1=CC=CC=C1,3.4
CC(C)(SC(=O)N1CCCCC1)c1ccccc1,4.02
c1c(O)c(O)ccc1CC(N)C(=O)OCC2OCCCC2,0.47
c1ccccc1C(=O)OCC(=O)N(CCOC)CCOC,1.28
c1ccccc1C(=O)OCC(=O)N(CC(O)C)CC(O)C,0.66
CN(C)S(=O)(=O)C1=CC=C(C=C1)C(=O)OC1CCCCC1,4.27
C1CCC(CC1)OC(=O)[C@H](CC2=CC(=C(C=C2)O)O)N,1.79
[CH3:20][CH2:19][C:6]1=[CH:5][CH:4]=[CH:3][C:2]([CH3:1])=[C:7]1[N:8]([C@H:9]([CH3:10])[CH2:11][O:12][CH3:13])[C:14](=[O:15])[C:16]([OH:18])=[O:17],1.65
CCCCCCNC(=O)C=COC1=CC(O)=C(O)C=C1,3.36
CCCCCCNC(=O)/C=C/OC1=CC(=C(C=C1)O)O,3.36
c1ccccc1C(=O)OCC(=O)N(CCC)CCC,2.65
CCN(CC)CCNC(=O)c1c(OC)cc(N)c(C(#N))c1,1.94
OCC1CCC(O1)N1C=CC(N=CN2CCCCC2)=NC1=O,0.06
OCC1CCC(O1)N1C=CC(\N=C\N2CCCCC2)=NC1=O,0.06
CCC\C(=N/OCC)C1C(=O)CC(C)(OC1=O)C1CC1,3.28
CCC\C(=N/OCC)C1=C(O)CC2(CCCC2)OC1=O,3.22
CCCC(=NOCC)C2=C(O)CC1(CCCC1)OC2=O,3.22
CC(C)NC[C@H](O)COC1=C(OCC=C)C=CC=C1,2.1
c1cc(OCCCC)ccc1C(=O)OCCN(C)C,3.91
OCCCOc2cc(CN1CCCCC1)ccc2,2.78
CC(C)N(C(C)C)C(=O)c1ccccc1OCC,3.0
[CH3:1][CH:2]([CH3:3])[NH:4][CH2:5][C@H:6]([OH:7])[CH2:8][O:9][C:10]1=[C:15]([CH2:16][CH:17]=[CH2:18])[CH:14]=[CH:13][CH:12]=[CH:11]1,3.1
CCCCc1ccc(cc1)C(=O)OCCN(C)C,4.06
c1ccc2C(N(CCC)CCC)CCOc2c1O,3.3
c1c(O)cc2C(N(CCC)CCC)CCOc2c1,3.17
C1Oc2c(O)cccc2CC1N(CCC)CCC,3.3
C1Oc2ccc(O)cc2CC1N(CCC)CCC,3.19
O1CCN(C)CC1(OCCCC)c2ccccc2,2.23
CCCCCCCCOC(=O)c1ccc(N)cc1,5.02
CN(C)CCOC(=O)c1ccc(cc1)C(C)(C)C,3.94
CC(C)NCC(O)COC\C=C\C1=CC=CC=C1,2.15
c1ccccc1C=CCOCC(O)CNC(C)C,2.15
O1CCN(C)CC1(OCC(C)C)c2ccccc2,2.17
CCON=C(CCC)C1C(=O)CC(C)(C2CC2)OC1=O,3.28
CCCC(=NOCC)C1=C(O)CC(C)(OC1=O)C2CC2,3.28
CCCCOC1(CN(CCO1)C)C2=CC=CC=C2.Cl,2.23
CCC\C(=N/OCC)C1=C(O)CC(C)(OC1=O)C1CC1,3.28
Cc1cccc(C)c1N(CCN(CC)CC)C=O,3.21
CCCN(CC)CC(=O)Nc1c(C)cccc1C,2.74
CCCN(CC(=O)NCc1ccccc1)CCC,3.11
[CH3:13][CH2:12][N:11]([C@H:14]([CH3:15])[CH:16]([CH3:17])[CH3:18])[C:9](=[O:10])[S:8][CH2:7][C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]1,4.6
CC(C)C(C)N(CC)C(=O)SCc1ccccc1,4.6
c1c(OC)c(OC)c(OC)cc1S(=O)(=O)CCN2CCOCC2,1.29
CCOc1ccc(NC(=O)OC(C)COC)cc1OCC,2.56
CCC\C(=N/OCC)C1=C(O)CC2(CCSCC2)OC1=O,2.9
CCCC(=NOCC)C2=C(O)CC1(CCSCC1)OC2=O,2.9
CCC\C(=N/OCC)C1C(=O)CC2(CCSCC2)OC1=O,2.9
C1CSCCC12CC(=O)C(C(CCC)=NOCC)C(=O)O2,2.9
C1CC(C)(OO2)OC3N(C)C(=O)CC4C23C1C(C)CC4,2.76
CC1C[C@H](C)C(=O)[C@@H](C1)[C@H](O)CC1CC(=O)NC(=O)C1,0.55
C[C@@H]1C[C@@H](C)C(=O)[C@H](C1)[C@H](O)CC1CC(=O)NC(=O)C1,0.55
C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1,0.55
[CH3:1][C@H:2]1[CH2:3][C@H:4]([CH3:5])[C:6](=[O:7])[C@H:8]([CH2:9]1)[C@H:10]([OH:11])[CH2:12][CH:13]1[CH2:14][C:15](=[O:16])[NH:17][C:18](=[O:19])[CH2:20]1,0.55
CC1CC(C)C(=O)C(C1)C(O)CC1CC(=O)NC(=O)C1,0.55
c1c(OCC)c(OCC)ccc1NC(=O)OCC(C)C,3.36
CCCCOC(=O)Nc1cc(OCC)c(cc1)OCC,3.46
CC(C)NCC(O)COc1ccccc1C2CC2,3.07
CC(C)COC1(CN(CCO1)C)C2=CC=CC=C2.Cl,2.17
OC[C@@H]1CC[C@@H](O1)N1C=CC(/N=C/N2CCCCC2)=NC1=O,0.06
CC(c1c(NC2=NCCN2)c(C(C)C)ccc1)C,3.04
O1C(CO)C(O)C(O)C(O)C1SCCCc2ccccc2,0.38
C[C@@]12CC[C@H]3[C@H](C)CC[C@H]4[C@@H](C)C(=O)O[C@H](O1)[C@]43OO2,2.9
CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C23OO4,2.9
CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1,3.66
CCCCCCOc1ccc(CC(O)=O)cc1OC,3.3
OC(=O)Cc1cc(OC)c(OCCCC(C)C)cc1,3.3
CC1CC(=O)C=C2CCC(CC12C)C(C)=C,3.84
CCN\C(NS(=O)(=O)C1=CN=CC=C1NC1CCCCC1)=N/C#N,0.94
CCNC(NS(=O)(=O)c1cnccc1NC2CCCCC2)=NC#N,0.94
CC(C)N\C(NS(=O)(=O)C1=CN=CC=C1NC1CCCC1)=N/C#N,0.98
CC(C)NC(NS(=O)(=O)c1cnccc1NC2CCCC2)=NC#N,0.98
n1c(N)nc(N)c(Cc2cc(NC)c(OC)c(N(C)C)c2)c1,1.56
CN(C)c1cc(Cc2c[n]c(N)[n]c2N)cc(c1)N(C)C,1.6
C1CN(C)CCN1c2nnc(NN3C(C)=CC=C3C)cc2,1.94
OCC1OC(C(O)C1O)N1C=CC(\N=C\N2CCCCC2)=NC1=O,-0.66
OCC1OC(C(O)C1O)n3ccc(N=CN2CCCCC2)nc3=O,-0.66
OCC1OC(CC1O)N1C=CC(\N=C\N2CCCCC2)=NC1=O,-0.51
OCC1OC(CC1O)n3ccc(N=CN2CCCCC2)nc3=O,-0.51
C1CCN(CC1)C=NC2=NC(=O)N(C=C2)[C@H]3CC[C@H](O3)CO,0.06
c1ccc(C(C)C)cc1OC2OC(CO)C(O)C(O)C2O,0.65
COc1ccccc1N2CCN(CCNC(=O)C)CC2,0.5
CC(C)(C)C(=O)N(Cc1ccccc1)C(C)C,3.0
Cl.NCCCCC(N)C(=O)NC(CC1=CC=CC=C1)C(O)=O,0.12
OCCCCCNc1ncnc2n(cnc12)C3OC(CO)C(O)C3O,-0.24
CCOCCCNc1ncnc2n(cnc12)C3OC(CO)C(O)C3O,0.22
CC(C)CCNc1ncnc2n(cnc12)C3OC(CO)C(O)C3O,1.6
CCCCCNc1ncnc2n(cnc12)C3OC(CO)C(O)C3O,1.67
OCCN3CCN(CCCOn1nnc2ccccc12)CC3,0.43
CC(O)CN(CCO)c1ccc(NN2C(C)=CC=C2C)nn1,1.3
c1c(OCCCC)cccc1N2C(N)=NC(N)=NC2(C)C,2.03
CCCCc1ccc(cc1)N1C(N)=NC(N)=NC1(C)C,2.66
CC[C@@H]1CCCCN1C(=O)CSC1=NC(C)=CC(C)=N1,3.61
CCCSCS(=O)CC(CO)NC(=O)C=CC1=C(C)NC(=O)NC1=O,-0.67
CCCSCS(=O)CC(CO)NC(=O)\C=C\C1=C(C)NC(=O)NC1=O,-0.67
CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O,0.57
c1c(S(=O)(=O)N)ccc(OC)c1C(=O)NCC2CN(CC)CC2,0.64
COCC1=CC(OC(=O)N(C)C)=NC(SCC(=O)C(C)(C)C)=N1,3.33
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1(N)CCCCC1)C(O)=O,1.31
CC1(C)SC2C(NC(=O)C3(N)CCCCC3)C(=O)N2C1C(O)=O,1.31
CCCN(CCC)C1=C(C=C(C=C1[N+]([O-])=O)C(C)C)[N+]([O-])=O,4.71
CCCNC(=O)CCC(=O)NCc1c(O)c(=O)cc(C)n1C,-0.7
[H]C(=N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])N1CCCCCC1,1.3
CCOC(=O)C(C)NC(=O)CCCCSC1=C2N=CNC2=NC=N1,1.51
CCOC(=O)C(C)NC(=O)CCCCSc1c2NC=Nc2ncn1,1.51
CCCOC(=O)CNC(=O)CCCCSc1c2NC=Nc2ncn1,1.37
CNC12CCCCC1CC(=O)C1=CC=CC=C21,2.41
CC(C)NCC(O)c1ccc2ccccc2c1,3.0
COCCOC1=C(C=CC=C1)S(=O)(=O)\N=C(/O)N=C1N=C(NC(OC)=N1)OC,2.04
COCCOc1ccccc1S(=O)(=O)N=C(O)N=C1N=C(NC(=N1)OC)OC,2.04
[CH3:1][O:2][CH2:3][CH2:4][O:5][C:6]1=[C:11]([CH:10]=[CH:9][CH:8]=[CH:7]1)[S:12](=[O:13])(=[O:14])[NH:15][C:16](=[O:17])[NH:18][C:19]1=[N:28][C:25]([O:26][CH3:27])=[N:24][C:21]([O:22][CH3:23])=[N:20]1,2.04
CCC1COC(Cn2cncn2)(O1)c3ccc(cc3)C(=N)N,0.85
CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2,1.4
C1CCC(C1)NC1=C2C(SC3=C2CCCC3)=NC=N1,4.17
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=CC(=NC2=O)N)OC(=O)C)OC(=O)C,-0.8
C1=CC(N)=NC(=O)N1C2C(OC(=O)C)C(OC(=O)C)C(COC(=O)C)O2,-0.8
CC1C(=O)C(=C(C(COC(N)=O)OC)C(=O)C=1N1CC1)N1CC1,-0.15
CC1(N=C(NC1=O)c1[n]cc(COC)cc1C(O)=O)C(C)C,0.73
COC1NCCN2C=C(N=C12)C1=CC=C(C=C1OC)S(C)=O,1.49
COc1ccc(cc1)N2CC(=NC2=O)N3CCCCC3,1.5
CC(N1CC(=NC1=O)N2CCOCC2)c3ccccc3,0.8
[Cl-].CN1C=C[N+](COCCCC2=CC=CC=C2)=C1\C=N\O,-0.45
OC1(Cn2cncn2)CCCC1Cc3ccccc3,2.26
C1N2C(=O)c3ccccc3N=C2C(C)N1CCCC,1.6
C1CC2(NC)c3ccccc3C(=C)C2CC1,3.79
c1cc2C3(N)CC=CCC3CC(C)c2cc1,3.4
[CH3:16][CH:15]([CH3:17])[NH:14][CH2:13][C@@H:11]([OH:12])[C:10]1=[CH:1][CH:2]=[C:3]2[CH:4]=[CH:5][CH:6]=[CH:7][C:8]2=[CH:9]1,3.0
c1ncccc1C(O)(CC#C)C2CCCCC2,2.09
CC(C)OC(=O)C1(CCCC1)S(=O)(=O)c1ccc(Cl)cc1,3.16
[H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1,2.43
CN1CC2c3cc(C)ccc3N(C(=O)C)C2CC1,1.25
CCN(CC)CCOC(=O)\C=C\C1=CC=C(F)C=C1,3.52
c1cc(F)ccc1C=CC(=O)OCCN(CC)CC,3.52
CC(C)NC(=S)N1CCN(CC1)S(=O)(=O)C1=CC=CC(=C1)C(F)(F)F,3.9
CC(C)Oc1ccccc1N(C(=O)CCl)CC(=O)OCC,2.75
CCC(C)NC(=O)C(\CC)=C/C1=CC=C(Cl)C=C1,4.38
CCC(C)NC(=O)C=C(CC)C1=CC=C(Cl)C=C1,4.38
CCC(C)NC(=O)/C=C(/CC)\C1=CC=C(C=C1)Cl,4.38
[CH3:10][C:9]([CH3:11])([CH3:12])[C@@H:7]([OH:8])[C@H:6]([CH2:13][C:14]1=[CH:20][CH:19]=[C:17]([Cl:18])[CH:16]=[CH:15]1)[N:5]1[CH:1]=[N:2][CH:3]=[N:4]1,3.2
"CC(C)(C)[C@@H](O)[C@@H](Cc1ccc(Cl)cc1)[n]1c[n]c[n]1 |o1:4,6|",3.2
CC1=NN(CCOC(=O)[C@H]2[C@H](C=C(Cl)Cl)C2(C)C)C(C)=C1,4.76
C[C@@H](N1N=C(C(F)F)C(Br)=C1C)C(=O)N(C)CC1=C(C)N(C)N=C1,3.12
CC(C(=O)OC1CCCCC1)S(=O)(=O)c2ccc(cc2)N(=O)=O,2.82
CC(=O)Oc1ccccc1C(=O)OCC(=O)N(CC)CC,1.16
CN(CCO)C(=O)COC(=O)C1=CC=CC=C1CC(C)=O,0.06
c1c(OCC)c(OCC)ccc1NC(=O)OC(C)C#C,2.68
CCOc1ccc(NC(=O)OCCC#C)cc1OCC,2.54
C1CCCCC1NC(=O)COC(=O)c2ccccc2,2.81
c1ccccc1C(=O)OCC(=O)N2CCCCCC2,2.3
C1N=C(N)OC1CN(C2)CCN(C2)c3cc(C(F)(F)F)ccc3,2.21
CN(C)C(\O)=N\C1=CC(Cl)=C(C=C1)N1N=C(OC1=O)C(C)(C)C,2.51
N1C(=O)C(CCCCC)(c2ccncc2)CCC1=O,2.26
CCOC(=O)C(=C/C1=CC(OC)=C(OC)C=C1)\C(C)=O,2.02
CC(=O)C(=Cc1cc(OC)c(OC)cc1)C(=O)OCC,2.02
COc1cc(C=C(C(=O)OCC)C(=O)OCC)ccc1,3.18
COc1ccc(C=C(C(=O)OCC)C(=O)OCC)cc1,3.28
COc1ccccc1C=C(C(=O)OCC)C(=O)OCC,3.29
COC1=C2C(C)=CC(=C2C=C(C=C1)C(C)C)S(=O)(=O)O[Na],-0.78
CCCCC1=CC(=C2C=CC=CC(OC)=C12)S(=O)(=O)O[Na],-0.31
C[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1(C=CC3=O)O)C)OC(=O)C2=C,0.77
O=C1C2(C)C3OC(=O)C(=C)C3CCC(C)C2(O)C=C1,0.77
C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)O)C(=C)C(=O)O2,0.87
C[C@H]1C[C@@H]2OC(=O)C(=C)[C@@H]2[C@@H](O)[C@]2(C)[C@@H]1C=CC2=O,0.87
C[C@@H]1C[C@H]2[C@H]([C@H]([C@]3([C@H]1C=CC3=O)C)O)C(=C)C(=O)O2,0.36
Cc1ccccc1C=C(C(=O)OCC)C(=O)OCC,3.22
Cc1cc(C=C(C(=O)OCC)C(=O)OCC)ccc1,3.55
CCOC(=O)C(=C/C1=CC(OCC)=CC=C1)\C(C)=O,2.71
CCOC(=O)C(=C\C1=CC=CC(OCC)=C1)\C(C)=O,2.71
CC(=O)C(=Cc1cc(OCC)ccc1)C(=O)OCC,2.71
CCC1=CC(=C2C=C(C=CC=C12)C(C)C)S(=O)(=O)O[Na],-0.74
CCCCCC1=CC(=C2C=CC=CC=C12)S(=O)(=O)O[Na],0.59
C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1C=CC3=O)C)C(=C)C(=O)O2,1.17
CCOC(=O)C(=C\C1=CC=C(OC)C(OC)=C1)\C(C)=O,2.02
CC(=O)C(=Cc1c(OC)c(OC)ccc1)C(=O)OCC,2.21
CN(C)C(O)=Nc1cc(Cl)c(cc1)N1N=C(OC1=O)C(C)(C)C,2.51
CCOC(=O)C(=C\C1=C(OC)C(OC)=CC=C1)\C(C)=O,2.21
[CH3:19][N:18]([CH3:20])[C:16](=[O:17])[NH:15][C:14]1=[CH:21][C:22]([Cl:23])=[C:11]([CH:12]=[CH:13]1)[N:10]1[N:9]=[C:4]([O:3][C:2]1=[O:1])[C:5]([CH3:6])([CH3:7])[CH3:8],2.51
O=C(CN1CCCCC1)NC1COc2ccc(Cl)cc21,3.01
CC1(C)OC[C@H](COC2=C(F)C(=NC(F)=C2Cl)N2CCOCC2)O1,4.07
[CH3:14][C:13]([CH3:15])([CH3:16])[C@@H:11]([OH:12])[CH:10]([CH2:9][C:8]1=[C:2]([Cl:1])[CH:3]=[C:4]([Cl:5])[CH:6]=[CH:7]1)[N:17]1[CH:21]=[N:20][CH:19]=[N:18]1,3.8
CC(C)(C)[C@@H](O)[C@H](Cc1ccc(Cl)cc1Cl)[n]1c[n]c[n]1,3.8
CC(C)(C)C(O)C(CC1=CC=C(Cl)C=C1Cl)N1C=NC=N1,3.8
COC1=C(C=C(C(=C1C(=O)NC[C@@H]2CCCN2CCF)O)Cl)Cl,3.66
FCCN1CCCC1CNC(=O)c2c(OC)c(Cl)cc(Cl)c2O,3.66
c1nc(N)nc(N)c1Cc2c(Br)cc(OCCC)c(OC)c2,2.84
c1cc(C(C)C)c(Br)cc1NC(=O)CN(CC(=O)O)CC(=O)O,-0.08
Cc1cc(C)c(NC(=O)CN(CC(O)=O)CC(O)=O)c(C)c1Br,0.11
[H][C@@]12OC(=O)[C@@]34OC3C[C@@](O)(C3[C@@H](C1OC3=O)C(C)=C)[C@@]24C.[H][C@@]12C[C@@]3(O)C4[C@@H](C(OC4=O)[C@@]4([H])OC(=O)[C@]1(O2)[C@@]34C)C(C)(C)O,-2.229
COc1cc(C=C(C(=O)OCC)C(=O)OCC)ccc1O,2.89
CC3C2C(O)C(O)C1(C)C=CC(=O)C(=C1C2OC3=O)C,-0.7
CCOC(=O)C(=C/C1=C(OC)C=C(OC)C=C1)\C(C)=O,2.41
CCOC(=O)C(=C\C1=CC=C(OC)C=C1OC)\C(C)=O,2.41
CC(=O)C(=Cc1c(OC)cc(OC)cc1)C(=O)OCC,2.41
C1CCCN1CC(=O)NC2c3cc(C)ccc3OC2,2.24
CCN(CC)C(=O)OCCC1=CNc2ccccc12,3.3
CCCOC(=O)CNC(=O)CCCCSC1=C2N=CNC2=NC=N1,1.37
C1C(C)C2(NC)c3ccccc3CC2CC1,3.44
OC[C@H]1O[C@H](C[C@@H]1F)N1C=CC(/N=C/N2CCCCC2)=NC1=O,0.36
OCC1OC(CC1F)N1C=CC(\N=C\N2CCCCC2)=NC1=O,0.36
OCC1OC(CC1F)N1C=CC(N=CN2CCCCC2)=NC1=O,0.36
FC(F)(F)CNC(=O)NS(=O)(=O)c1cnccc1NC2CCCCCC2,3.85
COCCCC\C(=N/OCCN)C1=CC=C(C=C1)C(F)(F)F,3.2
C[C@@H](N(C1=CC=C(Cl)C=C1)S(C)(=O)=O)C(=O)NC1CCCC1,3.48
NC(=O)C(CCN1CCCCC1)c2ccccc2Cl,2.46
CCN1CCC[C@H]1CNC(=O)C2=C(C=CC(=C2O)Br)OC,2.0
Oc1c(Br)ccc(OC)c1C(=O)NCC2CCCN2CC,2.0
CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C,2.75
CCOC(=O)CC(CSC1=CC=CC=C1)C(=O)OCC,2.98
COC(=O)C1(CCCCC1)S(=O)(=O)c2ccc(C)cc2,2.54
c1cc(C)ccc1S(=O)(=O)C2(C(=O)OC(C)C)CCC2,2.78
C[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1(CCC3=O)O)C)OC(=O)C2=C,0.83
C1C(=O)C2(C)C3OC(=O)C(=C)C3CCC(C)C2(O)C1,0.83
C[C@@H]1C[C@@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)O,0.53
CC2CC1OC(=O)C(C)C1C(O)C3(C)C2C=CC3=O,0.53
C1=CC2C(C)CC3OC(O)=C(C)C3C(O)C2(C)C1=O,1.13
CC1CC(O)C2C(OC(=O)C2=C)C2(C)C1CCC2=O,0.23
C1CCN(CC1)C=NC2=NC(=O)N(C=C2)[C@H]3C[C@@H]([C@H](O3)CO)F,0.36
C1CCC2(NC)c3ccccc3CC2CC1,3.77
C1CC(C)C2=CC3C(=C)C(=O)OC3CC2(C)C1,3.38
CCNC1C2CCC(C2)C1C1=CC=CC=C1,3.2
CCOC(=O)CCNC(=O)CCCCSC1=NC=NC2=C1NC=N2,1.51
n1c(N)nc(N)c(Cc2cc(OCC)c(N)c(OCC)c2)c1,1.69
CN(C)c1c(cc(Cc2c[n]c(N)[n]c2N)cc1OC)OC,1.51
n1nc(N2CCOCC2)ccc1N(C)N3C(C)=CC=C3C,2.21
n1nc(N2CCC(O)CC2)ccc1NN3C(C)=CC=C3C,1.7
n1nc(N2CCCCC2)ccc1NN3C(C)=CC=C3C,3.13
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1,2.6
CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)NC(C)=O,-0.06
CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O,2.3
CCOC(=O)NC1=NCC(c2cccc(C)c2C)N1C,2.57
CNC(=O)OC1=CC2=C(C=C1)N(C)[C@@H]1N(C)CC[C@]21C,1.58
CNC(=O)OC1=CC=C2N(C)C3N(C)CCC3(C)C2=C1,1.58
CC(C)NCC(O)COC1=CC=C(C=C1)C1=NC=CN1,1.4
NC3=NCC(CN1CCC(CC1)c2ccccc2)O3,1.96
COC1=CC2=C(N=CC=C2)C(N[C@H](C)CCCN)=C1,3.0
COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1,2.1
C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)C3=C)C,3.38
C[C@]12CCCC(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C,3.42
CCC(C)NC(=O)\C=C(\NC(C)=O)C1=CC=CC=C1,1.76
CCOc1cc(Cc2c[n]c(N)[n]c2N)cc(c1)OCC,2.52
c1nc(N)nc(N)c1Cc2cc(C(C)C)c(OC)cc2,2.79
c1nc(N)nc(N)c1Cc2cc(OC)c(C(C)C)cc2,3.14
COC(=O)N(C)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12,3.0
CN(C)S(=O)(=O)C1=CC=C(NC(=O)COC(=O)C=C(C)C)C=C1,2.26
CC(=O)OCOc1ccccc1C(=O)NCN2CCOCC2,0.27
CCC(C)NCc1cccc(c1)S(=O)(=O)c2csc(c2)S(N)(=O)=O,2.13
CCCCNCc1ccc(cc1)S(=O)(=O)c2csc(c2)S(N)(=O)=O,2.27
CC(C)(C)NCc1ccc(cc1)S(=O)(=O)c2csc(c2)S(N)(=O)=O,1.76
CC(C)CNCc1cccc(c1)S(=O)(=O)c2csc(c2)S(N)(=O)=O,2.31
CC(C)CNCc1ccc(cc1)S(=O)(=O)c2csc(c2)S(N)(=O)=O,2.63
CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1,2.44
c1ccc2CC(C)(C)Oc2c1OC(=O)N(C)SN(C)C(=O)C,2.7
c1ccccc1COC(=O)C(CC)(CC)C(=O)NC(=O)N,2.74
C1COCCN1CC(=O)NC2c3ccc(OC)cc3OC2,0.92
C1CCCN1CC(=O)NC2c3ccc(OC)cc3OC2,1.92
C1COCCN1CC(=O)NC2c3cc(C)ccc3OC2,1.38
O=C(CN1CCCCC1)NC1COc2ccccc21,2.3
CCC(C)NC(=O)C(NC(C)=O)=CC1=CC=CC=C1,1.76
CCC(C)NC(=O)/C(=C/C1=CC=CC=C1)/NC(=O)C,1.76
n1c(N)nc(N)c(Cc2cc(OC)c(C(O)(C)C)cc2)c1,1.38
c1nc(N)nc(N)c1Cc2cc(OCC)c(OCC)cc2,1.72
C1C(=C)C2CC3C(=C)C(=O)OC3CC2(C)CC1,3.42
c1nc(N)nc(N)c1Cc2cc(OC)c(OCCC)cc2,2.02
CCCCCCC(C=O)=CC1=CC=CC=C1,4.9
CCCC(=O)OC[n]1cc2c([n]1)N=CN(COC(=O)CCC)C2=O,1.6
CCCC(=O)OCN1C=Nc2c(c[n][n]2COC(=O)CCC)C1=O,1.82
CC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N,-1.14
CC(=O)NC(CC(N)=O)C(=O)NC(CC1=CC=CC=C1)C(N)=O,-1.14
N1C=Nc2n(C3CCC(COC(=O)CCCC)O3)cnc2C1=O,0.65
N1C=Nc2n(C3CCC(COC(=O)C(C)(C)C)O3)cnc2C1=O,0.6
Cc1[nH][n]c(c1N(=O)=O)C(=O)NC1C2CC3CC(CC1C3)C2,2.83
CC1=NNC(C(=O)NC2C3CC4CC(C3)CC2C4)=C1N(=O)=O,2.83
CC1=NN=C(C1N(=O)=O)C(=O)NC1C2CC3CC(C2)CC1C3,2.83
n1c(N)nc(N)c(Cc2cc(OC)c(OCC)c(OC)c2)c1,1.34
n1c(N)nc(N)c(Cc2cc(OC)c(COC)c(OC)c2)c1,1.19
n1c(N)nc(N)c(Cc2cc(OC)c(SCC)c(OC)c2)c1,1.79
CCN(CC)CCS/C(=N/O)/C1=NC(=NO1)C2=CC=CC=C2,3.05
CCN(CC)CCSC(N=O)C1=NC(=NO1)C1=CC=CC=C1,3.05
CCN(CC)CCS/C(=N/O)/C1=NOC(=N1)C2=CC=CC=C2,3.05
CCN(CC)CCSC(N=O)C1=NOC(=N1)C1=CC=CC=C1,3.05
CCc1c(cc(Cc2c[n]c(N)[n]c2N)cc1OC)OC,2.72
COc1ccc(Cc2c[n]c(N)[n]c2N)cc1OCCC,1.88
CNC(=O)c1ccccc1C(=O)c2ccccc2,2.09
O=C1CC(c2ccccc2N1)c1ccccc1,2.79
c1cc(S(=O)(=O)N(C)C)ccc1N(C)C(=O)CCC#C,0.88
O=C1N(C2OC(CO)C(F)C2)C=CC(N=CN(CC)CC)=N1,0.23
CN(C)C(=O)NC1=CC(OC(=O)NC(C)(C)C)=CC=C1,1.66
CC(C)(C)NCC(O)COC1=CC=CC2=C1NC(=O)N2,1.3
COc1cccc(c1)N2CCN(CCN(C)C)C2=O,1.76
C[N+]1=C(N(C=C1)COC(CCC=C)CC=C)/C=N/O.[Cl-],-0.62
[Cl-].CC(C)(C)N1C=C[N+](CCCCC#C)=C1\C=N\O,-1.42
CCOP(=O)(OCC)C(C)(C)[N+](\[O-])=C\C1=CC=C(C=C1)[N+]([O-])=O,1.43
CCOP(=O)(OCC)C(C)(C)N(=O)=Cc1ccc(cc1)N(=O)=O,1.43
CCN(CC)C=NC1=NC(=O)N(C=C1)[C@H]2C[C@@H]([C@H](O2)CO)F,0.23
CCN(CC)\C=N\C1=NC(=O)N(C=C1)C1CC(F)C(CO)O1,0.23
COc1ccc(F)cc1C(=O)NCCN(CC)CC,2.62
COc1ccccc1NC(=O)OCCN2CCOCC2,1.73
CCOP(=O)(OCC)C(C)(C)[N+](\[O-])=C\C1=CC=C(Cl)C=C1,2.29
CCOP(=O)(OCC)C(C)(C)N(=O)=Cc1ccc(Cl)cc1,2.29
COc1ccc(Cl)cc1C(=O)NCCN(CC)CC,3.11
CCN(CC)CCNC(=O)c1c(OC)ccc(Br)c1,3.2
CCOC(=O)C(=C(C(=O)OCC)C(=O)OCC)C(=O)OCC,2.63
c1c(C)cc(C)cc1OC2OC(CO)C(O)C(O)C2O,0.26
CCC1=CC(=CC=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,0.31
c1ccc(CC)cc1OC2OC(CO)C(O)C(O)C2O,0.31
CN(C)C(=O)NC1=CC(NC(=O)OC(C)(C)C)=CC=C1,1.66
CC(C)NCC1CCC2=CC(CO)=C(C=C2N1)[N+]([O-])=O,2.24
CC(C)NC[C@@H]1CCC2=CC(CO)=C(C=C2N1)[N+]([O-])=O,2.24
CCC(C)Nc1c(cc(cc1[N+]([O-])=O)C(C)(C)C)[N+]([O-])=O,4.930000000000001
OCCCCNc1ncnc2n(cnc12)C3OC(CO)C(O)C3O,-0.62
COCCCNc1ncnc2n(cnc12)C3OC(CO)C(O)C3O,-0.17
CC(C)CNc1ncnc2n(cnc12)C3OC(CO)C(O)C3O,1.01
CCCCCC(=O)OCCOCn1cnc2C(=O)NC(N)=Nc12,0.93
CCCCNc1ncnc2n(cnc12)C3OC(CO)C(O)C3O,1.1
CCOC(=O)CNCCCCCSc1c2NC=Nc2ncn1=O,0.87
CCCN(CCC)CC(=O)OCn1ncc2C(=O)NC=Nc12,1.27
CCCN(CCC)CC(=O)OCN1N=CC2=C1NC=NC2=O,1.27
OCCN(CCO)c1nnc(NN2C(C)=CC=C2C)cc1,1.06
OCCN1CCN(CC1)CCn3nc2ccccc2n3,0.43
OCCN1CCN(CC1)CCn2nnc3ccccc23,-0.05
CN3CCN(CCCOn1nnc2ccccc12)CC3,1.3
n1nc(N(C)CCOC)ccc1NN2C(C)=CC=C2C,2.16
CC(O)CN(C)c1ccc(Nn2c(C)ccc2C)nn1,1.73
n1nc(N(CC)CC)ccc1NN2C(C)=CC=C2C,2.73
CCSCS(=O)CC(C)NC(=O)C=CC1=C(C)NC(=O)NC1=O,-0.3
CCSCS(=O)CC(C)NC(=O)\C=C\C1=C(C)NC(=O)NC1=O,-0.3
c1cc(S(=O)(=O)N(C)C)ccc1N(C)C(=O)CCNC(=O)C,-0.35
CC[C@H](C)NC1=C(C=C(C=C1[N+]([O-])=O)C(C)(C)C)[N+]([O-])=O,4.54
C1=CC=C(C=C1)CCS[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O,-0.1
O1C(CO)C(O)C(O)C(O)C1SCCc2ccccc2,-0.1
C1COCCOc2ccccc2OCCOCCO1,0.91
C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N=CN3CCOCC3,-0.97
O=C1N(C2OC(CO)CC2)C=CC(N=CN3CCOCC3)=N1,-0.97
OCC1OC(CC1O)N1C=CC(\N=C\N2CCCC2)=NC1=O,-1.02
OCC1OC(CC1O)N3C=CC(N=CN2CCCC2)=NC3=O,-1.02
OCCNC1=C(C(=O)C(NCCO)=C(C1=O)N1CC1)N1CC1,-1.47
C1CCN(C1)C=NC2=NC(=O)N(C=C2)[C@H]3CC[C@H](O3)CO,-0.47
OCC1CCC(O1)N1C=CC(\N=C\N2CCCC2)=NC1=O,-0.47
O=C1N(C2OC(CO)CC2)C=CC(N=CN3CCCC3)=N1,-0.47
C1N=C(N)OC1CN(C2)CCN(C2)c3ccccc3,0.85
CCN(CC)CCN1C(=N)ON=C1C1=CC=CC=C1,1.96
Cc1[n]c2cc([n][n]2cc1C(=O)OCC)OP(=S)(OCC)OCC,3.8
CCCNC(=O)CCC(NS(=O)(=O)c1ccccc1)C(O)=O,0.01
c1cc(S(=O)(=O)N(C)C)ccc1N(C)C(=O)CCC(=O)OC,0.43
c1cc(S(=O)(=O)N(C)C)ccc1N(C)C(=O)CCOC(=O)C,0.26
c1cc(N(=O)(=O))ccc1C(O)C(CO)NC(=O)C(C)(C)C,1.33
CSCCC(N)C(=O)NC(Cc1ccc(O)cc1)C(O)=O,-2.03
CC(=O)NCCC1=CC=C(C=C1)S(=O)(=O)N1CCOCC1,2.0
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N,-2.52
CC(C)C(N)C(=O)NC(Cc1ccc(O)cc1)C(O)=O,-2.52
CC(C)C([NH3+])C(=O)NC(CC1=CC=C(O)C=C1)C([O-])=O,-2.52
OCC1CCC(O1)N1C=CC(\N=C\N2CCOCC2)=NC1=O,-0.97
OCC1OC(C(O)C1O)n3ccc(N=CN2CCCC2)nc3=O,-1.15
CCC(C)OC(=O)C(=C1SC=CS1)C(=O)OC(C)CC,4.89
OCC1OC(C(O)C1O)N1C=CC(\N=C\N2CCCC2)=NC1=O,-1.15
c1ccccc1COC(=O)C(OCC)C(C)C,3.29
c1cc(CC(C)C)ccc1C(O)(CC)C(=O)O,3.37
CCCCCCCOC(=O)c1ccc(O)cc1,4.83
CCCCCCOc1ccc(CC(=O)O)cc1,3.96
OC(=O)CCCCCCCc1ccccc1,4.09
CCCCCCc1ccc(CC(O)=O)cc1,4.25
CC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C,4.42
CC(CC1=CC=C(C=C1)C(C)(C)C)C(O)=O,3.39
CC(CC1=CC=C(C=C1)C(C)(C)C)C=O,4.2
N1=NN(C(C)(C)C)N=C1Oc(c2)ccc(c2)NC(=O)N(C)C,2.08
CC(C)(C)N1N=NN=C1Oc(c2)ccc(c2)NC(=O)N(C)C,1.65
C1CNCCN1c2nnc(NN3C(C)=CC=C3C)cc2,1.44
CC(C)(C)SC1=NC2=C(N=CN=C2N1[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)O)N,-1.05
CC(C)(C)Sc1[n]c2c(N)[n]c[n]c2[n]1C1OC2COP(O)(=O)OC2C1O,-1.05
OCC1OC(C(O)C1O)N1C=CC(\N=C\N2CCOCC2)=NC1=O,-1.66
OCC1OC(C(O)C1O)n3ccc(N=CN2CCOCC2)nc3=O,-1.66
OCC1OC(CC1O)N1C=CC(\N=C\N2CCOCC2)=NC1=O,-1.54
O1C(CO)C(O)CC1N2C(=O)N=C(N=CN3CCOCC3)C=C2,-1.54
CCNC1=NC(NC(C)C)=NC(OC2=CC=C(OCC)N=N2)=N1,3.14
C1CCC(CC1)NCC(C2=CC=CC=C2)O.Cl,-0.11
Cc1ccc(cc1)C(=O)N(C(C)C)C(C)C,2.5
CCN(CC)C=NC1=NC(=O)N(C=C1)[C@H]2C[C@@H]([C@H](O2)CO)O,-0.59
O1C(CO)C(O)CC1N2C(=O)N=C(N=CN(CC)CC)C=C2,-0.59
CC(C)N1C(=O)NC(=NC1=O)N(C1CCCCC1)C(C)=O,1.59
CCN(CC)C=NC1=NC(=O)N(C=C1)[C@H]2CC[C@H](O2)CO,-0.06
CCN(CC)/C=N/C1C=CN([C@H]2CC[C@@H](CO)O2)C(=O)N=1,-0.06
CCN(CC)\C=N\C1=NC(=O)N(C=C1)C1CCC(CO)O1,-0.06
CCN(CC)C=NC1=NC(=O)N(C=C1)C1CCC(CO)O1,-0.06
CCNC(=S)NS(=O)(=O)c1cnccc1NC2CCCCC2,3.1
c1cc(C(=O)N)ccc1N=NN(C)CCCCCC,3.69
CCCCCCN(C)\N=N\C1=CC=C(C=C1)C(N)=O,3.69
CCCC(CCC)=NN\C(N)=N\C1=CC=CC=C1,2.33
c1ccccc1N=C(N)NN=C(CCC)CCC,2.33
C1CCCC=C1C(C)(C(=O)OCOC)C(=O)NC(=O)NC,1.8
CCCCCC(=O)N[C@H]1[C@H]2SC(C)(C)[C@H](C(O)=O)N2C1=O,2.37
CCCCCC(=O)NC1C2SC(C)(C)C(N2C1=O)C(O)=O,2.37
CCOC(=O)C(C)(C(=O)NC(=O)NC)C1=CCCCC1,2.25
c1cc(S(=O)(=O)N(C)C)ccc1N(C)C(=O)CCCC,1.63
C1(=O)NC(=O)C2(CCCCCCCCCC2)C(=O)N1,3.15
COC1=C(OC)C(OC)=C(CN2CCNCC2)C=C1,1.04
c1c(CC(=O)N)cccc1OCC(O)CNC(C)C,0.22
CCN(CC)\C=N\C1=NC(=O)N(C=C1)C1CC(O)C(CO)O1,-0.59
CCN(CC)CCNC(=O)c1c(OC)cc(N)c(N(=O)(=O))c1,2.11
CC(C)NCC(O)COC1=CC=CC(NC(C)=O)=C1,0.74
CCN(CC)C=NC1=NC(=O)N(C2OC(CO)C(O)C2O)C=C1,-0.76
C\C=C\COC(=O)C1C(C=C(C)C)C1(C)C,5.09
C1(C=C(C)C)C(C)(C)C1C(=O)OCC=CC,5.09
CCCCOC1=CC=CC=C1OCCCC,5.32
CC[C@@H](C)C1=CC=CC([C@H](C)CC)=C1O,4.36
[CH3:13][CH2:12][C@H:10]([CH3:11])[C:9]1=[CH:8][CH:7]=[CH:6][C:5]([C@@H:3]([CH3:4])[CH2:2][CH3:1])=[C:14]1[OH:15],4.36
CC(CC)c1cccc(C(C)CC)c1O,4.36
CCCCCCCCC1=CC=C(O)C=C1,4.12
CC(C)(C)c1cccc(c1O)C(C)(C)C,4.92
CC(C)=CCCC1=CCC(C)(CC1)C=O,4.69
CC(=O)C(C)=CC1C(C)=CCCC1(C)C,4.6
CCOP(=O)(OCC)C(C)(C)[N+](\[O-])=C\C1=CC=CC=C1,1.01
CCOP(=O)(OCC)C(C)(C)N(=O)=Cc1ccccc1,1.01
CCOC(=O)CN1NNC(N1)OC1=CC=C(NC(=O)N(C)C)C=C1,1.12
CCCCNC1=CC=NC=C1S(=O)(=O)N\C(NC(C)C)=N\C#N,1.05
CCCCNc1ccncc1S(=O)(=O)NC(NC(C)C)=NC#N,1.05
CC(C)CNC1=CC=NC=C1S(=O)(=O)N\C(NC(C)C)=N\C#N,0.88
CC(C)CNc1ccncc1S(=O)(=O)NC(NC(C)C)=NC#N,0.88
O=N(=O)C(C)(C)c(c1)c(N(=O)=O)cc(c1)S(=O)(=O)N(C)CCN(C)C,1.42
CCN(CC)\C=N\C1=NC(=O)N(C=C1)C1OC(CO)C(O)C1O,-0.76
CC(C)NC[C@@H](O)COC1=CC(NC(C)=O)=CC=C1,0.76
[CH3:1][CH:2]([CH3:3])[NH:4][CH2:5][C@H:6]([OH:7])[CH2:8][O:9][C:10]1=[CH:19][CH:18]=[C:13]([NH:14][C:15]([CH3:16])=[O:17])[CH:12]=[CH:11]1,0.79
c1c(C)cccc1C(=O)N(C(C)C)C(C)C,3.0
COC1=CC(OC)=C(\C=[N+](/[O-])C(C)(C)C)C(OC)=C1,1.2
Oc1c(C(C)CC)cc(N(=O)=O)cc1C(C)CC,4.8
CON(C1CCCCC1)C(=O)C1=C(C)OC(C)=C1,2.82
OC(=O)CCCCCNCCc1ccccc1,-1.3
COC(=O)Nc1c(cccc1C(C)C)C(C)C,2.2
CNC(=O)Oc1cc(cc(c1)C(C)C)C(C)C,3.79
CCCC1=CC(NC(C)=O)=CC(CCC)=C1O,3.16
CN(C)CCOC(=O)c1ccc(CCC)cc1,3.63
O1CCN(C)C(C)C1(OCC)c2ccccc2,2.27
O1C(C)CN(C)CC1(OCC)c2ccccc2,2.23
O1CCN(C)CC1(OCCC)c2ccccc2,2.13
CCCCCCCCOC(=O)c1cccnc1,4.71
CCCCCCCOC(=O)c1ccc(N)cc1,4.5
c1cc(OC)ccc1C(=O)N(C(C)C)C(C)C,2.8
CCOC1(C(N(CCO1)C)C)C2=CC=CC=C2.Cl,2.27
CC(=O)Nc1c(cccc1C(C)C)C(C)C,2.41
CCNC2CCc1c(OC)cccc1C2C,2.67
CCCNC2CCc1c(O)cccc1C2C,2.88
CCCCCCCNC(=O)c1ccccc1,3.94
c1ccccc1CC(=O)N(C(C)C)C(C)C,3.1
COc1cc(OC)c(C=N(=O)C(C)(C)C)c(OC)c1,1.2
c1c(OCC)c(OCC)ccc1NC(=O)OCCC,2.93
CCN(C)C(=O)OC1=CC(=CC=C1)[C@@H](C)N(C)C,2.1
c3c(C)cc(C)cc3O[Si]12OCCN(CCO2)CCO1,0.46
c1cc(NCCC)ccc1C(=O)OCCN(C)C,3.15
CCN(CC)CCNC(=O)c1ccccc1OC,1.98
CCCN(C)CC(=O)Nc1c(C)cccc1C,2.28
c1ccccc1C(=O)NCCCN(CC)CC,1.56
NCCCCCC(=O)Nc1c(C)cccc1C,1.29
NC(C)CCCC(=O)Nc1c(C)cccc1C,1.41
[I-].CCCCCCCC[N+]1=CC(=CC=C1)C(N)=O,-0.7
c1c(I)c(N)cc(OC)c1C(=O)NCCN(CC)CC,3.09
c1c(F)c(N)cc(OC)c1C(=O)NCCN(CC)CC,2.28
[CH3:6][C:5]1=[CH:7][C:8]([O:9][CH2:10][C@H:11]([OH:12])[CH2:13][NH:14][C:15]([CH3:16])([CH3:17])[CH3:18])=[C:2]([Cl:1])[CH:3]=[CH:4]1,2.8
CC1=CC(OC[C@@H](O)CNC(C)(C)C)=C(Cl)C=C1,2.97
Cc1ccc(Cl)c(c1)OCC(O)CNC(C)(C)C,2.97
COc1cc(N)c(Br)cc1C(=O)NCCN(CC)CC,2.83
CCCCCCC(C)C1=CC=CC=C1,6.29
CCCCCCCCc1ccccc1,6.3
CCCN(CCC)C(=O)SCc1ccccc1,4.65
c1c(OCC)c(OCC)ccc1NC(=O)OCCOC,2.27
C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)C1=COCCO1,2.48
c3cc(CC)ccc3O[Si]12OCCN(CCO2)CCO1,0.56
CC(C)C(NC(=O)C(N)CC1=CC=C(O)C=C1)C(O)=O,-0.2
COc1cccc(NC(=O)OCCN2CCOCC2)c1,2.19
c1ccccc1NC(=O)C=Cc2ccccc2,3.61
[Na+].[O-]C(=O)CCCc1ccc(cc1)N(CCCl)CCCl,0.93
O=C1N(C2OC(CO)C(F)C2)C=CC(N=CN3CCCC3)=N1,-0.16
NC3=NCC(CN1CCN(CC1)c2ccccc2F)O3,1.06
C1N=C(N)OC1CN(C2)CCN(C2)c3ccc(F)cc3,1.0
CC(C)(C)N1N=NN=C1Oc(c2)c(Cl)cc(c2)NC(=O)N(C)C,2.25
C1N=C(N)OC1CN(C2)CCN(C2)c3c(Cl)cccc3,1.87
C1N=C(N)OC1CN(C2)CCN(C2)c3cc(Cl)ccc3,1.83
C1N=C(N)OC1CN(C2)CCN(C2)c3ccc(Cl)cc3,1.71
c1c(Cl)cc2C(NC(=O)CN(CC)CC)COc2c1,2.88
c1cc(C(C)C)ccc1C(O)C(CO)NC(=O)C(Cl)Cl,2.24
n1c(F)c(Cl)c(N)c(Cl)c1OCC(=O)OC(C)COCCCC,4.17
COc1ccc(NC(=O)OCCN2CCOCC2)cc1,1.7
BrCC(CBr)OC(=O)Nc1cc(OCC)c(OCC)cc1,3.5
[CH3:7][O:6][CH2:5][CH2:4][O:3][C:2](=[O:1])[C:8]1=[CH:20][CH:12]=[CH:11][CH:10]=[C:9]1[C:13](=[O:14])[O:15][CH2:16][CH2:17][O:18][CH3:19],8.1
Cc1ccc(cc1)S(=O)(=O)C1(CCC1)C(=O)OCC,2.31
[CH3:19][CH2:18][O:17][C:15](=[O:16])[CH2:14][C@H:8]([S:7][C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]1)[C:9](=[O:10])[O:11][CH2:12][CH3:13],2.98
CCOC(=O)CC(SC1=CC=CC=C1)C(=O)OCC,2.6
COC(=O)C1(CCCCC1)S(=O)(=O)c1ccccc1,2.3
CC(C)OC(=O)C1(CCC1)S(=O)(=O)C2=CC=CC=C2,2.78
Cc1ccc(cc1)S(=O)(=O)C1(CC1)C(=O)OC(C)C,2.52
OCCCCCC(=O)\C=C\C1=CC(O)=C(O)C=C1,1.67
OCC1OC(CC1F)N1C=CC(\N=C\N2CCCC2)=NC1=O,-0.16
C1CCN(C1)C=NC2=NC(=O)N(C=C2)[C@H]3C[C@@H]([C@H](O3)CO)F,-0.16
O=C1N(C2OC(CO)C(F)C2)C=CC(N=CN3CCOCC3)=N1,-0.68
OCC1OC(CC1F)N1C=CC(\N=C\N2CCOCC2)=NC1=O,-0.68
COC(=O)NC1=NCC(c2ccc(C(C)C)cc2)N1,2.6
c1cc2N=NN(C(CCCC)C(=O)OCC)c2cc1,3.32
C1=CC2=NN(C(CCCC)C(=O)OCC)N=C2C=C1,3.88
CCOC(=O)CCCCC[n]1[n]c2ccccc2[n]1,3.17
c1ccc2nnn(CCCCCC(=O)OCC)c2c1,2.68
[Cl-].CN1C=C[N+](COC2CCCCC2C#C)=C1\C=N\O,-1.07
C1CC2c3ccccc3CC2(NC)CC1,3.43
CN[C@@]12CCCC[C@@H]1CC3=CC=CC=C23,3.37
CN[C@]12CCCC[C@H]1CC3=CC=CC=C23,3.38
C1CC2(NC)c3ccccc3CC2CC1,3.38
CCCCC(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(I)C(=O)NC1=O,1.44
CCCCC(=O)OCC1OC(CC1O)N1C=C(I)C(=O)NC1=O,1.44
CC(C)(C)C(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)I)O,1.34
C1C(O)C(COC(=O)C(C)(C)C)OC1N2C(=O)NC(=O)C(I)=C2,1.34
C1COCCN1C=NC2=NC(=O)N(C=C2)[C@H]3C[C@@H]([C@H](O3)CO)F,-0.68
c1cc(O)c(O)cc1C=CC(=O)CCCCCO,1.67
CC(C)OC(=O)c1ccccc1C(=O)OC(C)C,2.83
CCCOC(=O)c1ccccc1C(=O)OCCC,3.27
COc1cc(Cc2c[n]c(N)[n]c2N)cc(OC)c1CO,0.42
COC1=CC(CC2=CNC(=N)NC2=N)=CC(OC)=C1OC,0.91
c1nc(N)nc(N)c1Cc2c(OC)c(OC)c(OC)cc2,1.52
CSc1c(cc(Cc2c[n]c(N)[n]c2N)cc1OC)OC,1.54
n1c(N)nc(N)c(Cc2cc(OC)c(OC)c(C)c2)c1,1.62
Cc1cc(OC)c(cc1Cc1c[n]c(N)[n]c1N)OC,1.23
Cc1c(cc(Cc2c[n]c(N)[n]c2N)cc1OC)OC,2.14
c1nc(N)nc(N)c1Cc2cc(OCC)c(OC)cc2,1.2
COc1cc(Cc2c[n]c(N)[n]c2N)ccc1OCC,1.34
C1=CC2=NN(C3CCCC3)N=C2C=C1NC(=O)OCC,3.43
n1c(N)nc(N)c(Cc2cc(C)c(OC)c(C)c2)c1,2.19
CC(C)(C)c1ccc2oc(N(N)CCC(#N))nc2c1,2.82
NC(CCC(=O)NC(CC1=CC=CC=C1)C(O)=O)C(O)=O,-1.14
COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC(O)=O,-0.1
CC(C)NCc1cccc(c1)S(=O)(=O)c2csc(c2)S(N)(=O)=O,1.76
NC(Cc1ccc(O)cc1)C(=O)N2CCCC2C(O)=O,-2.03
CC1=C(C=C2C(=C1N(=O)=O)C(C)(C)CC2(C)C)N(=O)=O,4.4
N#CCCOC(=O)Nc1cc(OCC)c(OCC)cc1,2.07
n1c(N)nc(N)c(Cc2c(OC)cc(OC)c(OC)c2)c1,1.17
CCCCNC(=O)[n]1c(NC(=O)OC)[n]c2ccccc12,2.12
CCOC(=O)C(Cc1ccccc1)C(=O)OCC,2.76
[Cl-].CN1C=C[N+](CCCNS(=O)(=O)C2=CC=CC=C2)=C1\C=N\O,-1.89
CCOCCOC(=O)\C=C\C1=CC=C(OC)C=C1,2.2881
OC(=O)COc1ccc(cc1)C1CCCCC1,3.79
CC#CCOC(C)c1cc(OC)c(cc1)OC,2.4
CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1,3.53
OC(=O)Cc1ccc(cc1)C1CCCCC1,3.91
c1ccc2C(CCCCCC)OC(=O)c2c1,3.55
CCCCCC(=CC1=CC=CC=C1)C=O,4.7
CCOC(=O)c1c[n][n](C)c1S(=O)(=O)NC(=O)Nc1[n]c(cc([n]1)OC)OC,1.3
CCOC(=O)CN1N=NC(OC2=CC=C(NC(=O)N(C)C)C=C2)=N1,1.12
CCOC(=O)CN1N=NN=C1Oc(c2)ccc(c2)NC(=O)N(C)C,0.7
Nc1[n]c2c([n]c[n]2[C@H]2C[C@H](CO)C=C2)c(NC2CC2)[n]1,1.22
NC1=NC2=C(N=CN2[C@@H]2C[C@H](CO)C=C2)C(NC2CC2)=N1,1.2
NC1=NC(NC2CC2)=C2N=CN(C3CC(CO)C=C3)C2=N1,1.22
c1cc(N)ccc1S(=O)(=O)Nc2c(OC(C)C)c(OC)ncn2,1.03
CCOC1=CC(NC2=CC=C(C=C2)S(N)(=O)=O)=NC(OCC)=N1,2.4
CCOC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC(OCC)=N1,2.4
N1C=Nc2n(C3CCC(COC(=O)C(C)C)O3)cnc2C1=O,0.02
N1C=Nc2n(C3CCC(COC(=O)CCC)O3)cnc2C1=O,0.11
CNC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(C)=O,-0.3
CCOC(=O)NC1=NCC(c2ccc(CO)cc2)N1C,0.84
c1cc(N3CCOCC3)ccc1OCC2CN=C(N)O2,0.6
C1CCCCN1CC(=O)Nc2cc(C)ccc2,2.97
[CH3:1][C@@H:2]1[CH2:3][CH2:4][CH2:5][CH2:6][C@H:7]1[NH:8][C:9](=[O:10])[NH:11][C:12]1=[CH:17][CH:16]=[CH:15][CH:14]=[CH:13]1,3.09
CC1CCCCC1NC(=O)Nc1ccccc1,3.8
CCOc1ccc(NC(=O)OC(C)CF)cc1OCC,2.59
CNC(=O)N(C)C(=O)Nc1cc(C(C)(C)C)ccc1F,3.96
CCOc1ccc(NC(=O)OC(C)CCl)cc1OCC,2.97
COCN(C(=O)CCl)c1c(CC)cccc1CC,3.52
CCCCOC(=O)CC(CN)C1=CC=C(Cl)C=C1,1.42
CC(=O)O[C@@H]1CO[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)N(CCCl)N=O,1.13
CC(=O)O[C@@H]1CO[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)NC(=O)N(CCCl)N=O,1.05
N(CC)(CC)CCNC(=O)c1c(OC)c(Cl)cc(F)c1,3.18
COCCCNC(=O)C1=CC(Br)=C(C)C(C)=C1C,2.93
COP(=O)(OC)O\C(C)=C/C(=O)OC(C)C1=CC=CC=C1,3.3
[CH3:1][O:2][P:3](=[O:4])([O:5][CH3:6])[O:7]\[C:8]([CH3:9])=[CH:10]\[C:11](=[O:12])[O:13][C@H:14]([CH3:15])[C:16]1=[CH:21][CH:20]=[CH:19][CH:18]=[CH:17]1,3.3
C/C(=C\C(=O)OC(C)c1ccccc1)/OP(=O)(OC)OC,3.3
COP(=O)(OC)OC(C)=CC(=O)OC(C)C1=CC=CC=C1,3.3
C1CC2(NC)c3ccccc3SCC2CC1,3.88
CC(C)CN1C(=S)S\C(=C/[C@H]2CCC=CC2)C1=O,6.66
c1ccccc1C=C(SC)C(=O)NC(C)CC,3.03
CCC(C)NC(=O)C(\SC)=C\C1=CC=CC=C1,3.03
Cc1ccc(cc1)NC(=O)CN1CCCCC1,2.96
C1CCCCN1CC(=O)Nc2c(C)cccc2,2.26
CCC(C)NC(=O)\C=C(/SC)C1=CC=CC=C1,3.03
c1ccccc1NC(=O)NC2(C)CCCCC2,3.6
CSCC[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(O)=O,-1.59
CSCCC(NC(=O)C(N)Cc1ccccc1)C(O)=O,-1.59
CSCCC(N)C(O)=NC(CC1=CC=CC=C1)C(O)=O,0.42
Cc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1,2.9
CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1,1.65
CCC1=C(CCCC1)C1(CC)C(=O)NC(=O)NC1=O,2.82
CCCCOC(=O)c2cnc1CCCC(C)n1c2=O,1.77
C1CC2=NC=C(C(=O)OC)C(=O)N2C(CCCC)C1,1.77
C1CCCCC=C1C2(CC)C(=O)NC(=O)N(C)C2=O,2.82
CC(C)NCC(O)CN1C(=O)COc2ccccc12,1.45
CCN(CC)CC(=O)NC1c2ccccc2OC1,2.2
COc1cc(ccc1)NC(=O)CN1CCCCC1,2.71
COc1ccc(cc1)NC(=O)CN1CCCCC1,2.52
CC(C)(C)NC[C@@H](O)COC1=C(C=CC=C1)C#N,1.91
[CH3:16][C:15]([CH3:17])([CH3:18])[NH:14][CH2:13][C@H:11]([OH:12])[CH2:10][O:9][C:8]1=[CH:1][CH:2]=[CH:3][CH:4]=[C:5]1[C:6]#[N:7],1.6
CC(C)(C)NCC(O)COc1ccccc1C#N,1.6
CC(C)(C)c2ccc(OCC1CN=C(N)O1)cc2,2.84
O=C(CN1CCCCC1)NCc1ccccc1,2.27
O=C(NC(C)CC)C=C(SC)c(cccc1)c1,3.03
CCCCCC(=O)c1cc(N(=O)(=O))c(S(=O)CC)cc1,4.36
CC(SC)=NOC(=O)N(C)SN(C)C(=O)c1ccc(C)cc1,2.5
c1nc(O)c2cnn(COC(=O)CCC(=O)N(CC)CC)c2n1,-0.22
CCOC(=O)CNC(=O)CCCCSC1=C2N=CNC2=NC=N1,0.91
NC3=NCC(CN1CCN(CC1)c2ccc(cc2)N(=O)=O)O3,1.23
COc2ccc(Nc1nc(O)nc(NC(C)C)n1)cc2OC,3.49
c1nc(N)nc(N)c1Cc2cc(N(C)C)c(OC)cc2,1.68
c1nc(N)nc(N)c1Cc2cc(OC)c(N(C)C)cc2,1.87
Cc1ccc(C)n1Nc2nnc(N3CCOCC3)cc2,1.94
Cc1ccc(C)n1Nc2ccc(nn2)N3CCCC3,2.45
CN(C)CCN(CC1=CC=CS1)C1=NC=CC=C1,2.87
CCCCCCC(Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O,4.2
CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NCC(O)=O,-4.4
NC(CC1=CC=CC=C1)C(=O)NC(CCC(N)=O)C(O)=O,-1.03
NC(CC1=CC=CC=C1)C(O)=NC(CCC(O)=N)C(O)=O,-1.03
N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O,-1.14
CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N,-0.79
CC(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)N,-0.79
CC(NC(=O)CN)C(=O)NC(CC1=CC=CC=C1)C(O)=O,-4.8
CC(N)C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(O)=O,-0.71
CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN)C(O)=O,-4.8
CS\C(C)=N/OC(=O)N(C)SN(C)C(=O)C1=CC=C(C)C=C1,2.5
CCOC(=O)CNC(=O)CCCCSc1c2NC=Nc2ncn1,0.91
CC(=O)OCC(CCN1C=NC2=CN=C(N)N=C12)COC(C)=O,0.6
C=CCOC(=O)Nc1cc(OCC)c(OCC)cc1,2.75
[Cl-].CC[NH+]1CC(O)C2=CC=CC3=C2C1CCC3,-0.11
c1cc(OC(=O)CCCC)ccc1CC(N)C(=O)O,0.07
c1ccccc1C(=O)OC(C)C(=O)N(CC)CC,2.3
c1c(O)c2OCC3N(CCC)CCOC3c2cc1,1.93
CCCN1CCO[C@@H]2[C@@H]1COC3=C2C=C(C=C3)O,1.97
c1cc2OCC3N(CCC)CCOC3c2cc1O,1.97
CCC(C)NC(=O)C(OC)=CC1=CC=CC=C1,2.86
CCC(C)NC(=O)/C(=C/C1=CC=CC=C1)/OC,2.86
CCC(C)NC(=O)\C=C(/OC)C1=CC=CC=C1,2.86
O1CCN(C)CC1(OCC=C)c2ccccc2,2.09
c1cc2C(CCCCCC)OC(=O)c2cc1N,3.65
CCOc1ccccc1C(=O)N1CCCCC1,2.6
COC(=O)C(C1CCCCN1)c1ccccc1,0.2
COC1=CC=C(CNC(=O)C2CCCC2)C=C1,2.6
CN1CCOC(C1)(C2=CC=CC=C2)OCC=C.Cl,2.09
CCC(C)NC(=O)C(C)=CC1=CC=CC=C1,2.88
CCC(C)NC(=O)/C(=C/C1=CC=CC=C1)/C,2.88
CCC(C)NC(=O)\C=C(/C)C1=CC=CC=C1,2.88
CCCN1COC2C1CCC1=CC=CC=C21,2.44
C1CC2(NC)c3ccccc3OCC2CC1,3.31
C/C=C/COC(=O)[C@@H]1[C@H](C1(C)C)C=C(C)C,5.09
CC(OC(=O)C1C(C=C(C)C)C1(C)C)C=C,4.89
CC(C)=CC1C(C(=O)OCC(C)=C)C1(C)C,4.89
c1cc2S(=O)(=O)c3cc(NC(=O)C)ccc3C(=O)c2cc1,2.35
ClC1(Cl)CC1(c1ccccc1)c1ccccc1,4.88
NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1,3.4
OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=C(Br)C=C1,3.6
C1C(C(=O)O)C2=CC=C(C=O)c3ccc(Br)cc3N2C1,3.6
CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br,6.53
Cc1cccc2c3ccccc3ccc21,5.08
[CH3:9][C:6]1=[CH:7][CH:8]=[CH:11][C:10]2=[C:5]1[C:4]1=[C:13]([CH:12]=[CH:1][CH:2]=[CH:3]1)[CH:14]=[CH:15]2,5.08
S=C=NC1=CC=C(\C=C\C2=CC=CC=C2)C=C1,5.85
S=C=Nc1ccc(cc1)C=Cc1ccccc1,5.85
c1cc2cccc3C(=O)N(COC(=O)C)C(=O)c(c23)c1,2.34
CC(C)(C)OC(=O)C(=C1SCCS1)C(=O)OC(C)(C)C,4.01
COC(=O)c1ccc(cc1)n2sc3ccccc3c2=O,3.49
CCN1C(=O)C(=O)c2cc3ccccc3cc2C1=O,2.47
c1ccc2cccnc2c1S(=O)(=O)c3ccccc3,2.33
O=S(=O)(c1cc2ccc[n]c2cc1)c1ccccc1,2.57
NCC1=CC=CC2=C1C(=O)C1=C(C=CC=C1)C2=O,4.1
O=C(c(c(c(NC)cc1)C(=O)c2cccc3)c1)c23,4.1
c1ccccc1C2=Cc3ccccc3NC2=O,2.99
c1[n]c(oc1-c1ccccc1)-c1ccccc1,4.67
CNC1=CC=C(C=C1)C1=NC2=C(S1)C=C(C=C2)C#N,2.5
CC1(C)C(C=C(Cl)Cl)C1C(=O)OCC1=C(F)C(F)=CC(F)=C1F,5.46
CC1(C)[C@@H]([C@H]1C=C(Cl)Cl)C(=O)OCc1c(F)c(F)cc(F)c1F,5.46
CC(Oc1ccc(cc1)Oc1ccc(Cl)cc1Cl)C(O)=O,4.58
[CH3:5][C@H:4]([O:6][C:7]1=[CH:21][CH:20]=[C:10]([O:11][C:12]2=[C:18]([Cl:19])[CH:17]=[C:15]([Cl:16])[CH:14]=[CH:13]2)[CH:9]=[CH:8]1)[C:2]([OH:1])=[O:3],4.58
FC1=CC=CC=C1C(=O)OCC(=O)NC1=CC=CC=C1,3.18
c1ccccc1C(=O)NCC(=O)Oc2cc(F)ccc2,2.58
c1ccccc1C(=O)NCC(=O)Oc2ccc(F)cc2,2.46
OC(=O)C1CC[n]2c(ccc21)C(=O)c1ccc(F)cc1,2.82
n1cc(C(CC#C)(c2ccc(F)cc2)O)ccc1,1.78
CS(=O)(=O)c1cc(ccc1C(=O)c1c[n]oc1C1CC1)C(F)(F)F,2.32
C[C@H](OC1=CC=C(OC2=NC=C(C=C2)C(F)(F)F)C=C1)C(O)=O,3.18
CC(Oc1ccc(cc1)Oc1ccc(c[n]1)C(F)(F)F)C(O)=O,3.18
O=C(Cc1ccccc1)Nc1cc(ccc1)C(F)(F)F,3.84
OCCONC(=O)C1=CC=C(F)C(F)=C1NC1=CC=C(I)C=C1F,2.27
c1ccccc1C(=O)NCC(=O)Oc2cc(Cl)ccc2,3.21
CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1,3.8
CCN1C(O)=C(\N=N\C2=CC=C(Cl)C=C2[N+]([O-])=O)C(C)=C(C#N)C1=O,3.4
CC1C(N=Nc2ccc(Cl)cc2[N+]([O-])=O)=C(O)N(CC)C(=O)C=1C#N,3.4
CCN1C(=C(C(=C(C1=O)N=NC2=C(C=C(C=C2)Cl)[N+](=O)[O-])C)C#N)O,3.4
CCN1C(=O)C(=NNC2=C(C=C(Cl)C=C2)[N+]([O-])=O)C(C)=C(C#N)C1=O,3.4
c1cc(Cl)ccc1NC(=O)NC(=O)c2c(C)cccc2N(=O)=O,3.75
NC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=N(=O)C1,2.13
N#Cc3cccc(Cn1cnc2ccccc12)c3,2.47
c1ccc[n]c1-c1cccc([n]1)-c1cccc[n]1,1.96
c1cc([n]c2ccccc21)-c1ccccc1,3.9
OC(CC#C)(c1cccnc1)c2ccc(Cl)cc2Cl,2.29
COC(=O)C1=C(C)SC2=C1OC(N)=C(C#N)[C@@H]2C1=CC(Br)=CS1,5.06
c1cc2NC(=O)CN=C(c3ccccc3)c2cc1Br,3.11
CCOC[n]1c(c(C#N)c(Br)c1C(F)(F)F)-c1ccc(Cl)cc1,4.83
O=c2ssc(c1ccccc1)c2c3ccccc3,4.07
Oc1cc(O)c(cc1)C1Oc2cc(O)cc(O)c2C(=O)C=1O,1.54
Oc1ccc(cc1O)C1=CC(=O)c2c(cc(O)cc2O)O1,2.53
Oc1ccc(cc1O)C1=CC(=O)c2c(cccc2O)O1,3.31
Oc1cc(O)cc2OC(=CC(=O)c12)c1ccc(O)cc1,3.02
Oc1cc(O)cc2OC(=CC(=O)c12)c1ccccc1,3.52
c1cc(O)ccc1C2=CC(=O)c3ccccc3O2,3.2
Oc1cccc2OC(=CC(=O)c21)c1ccccc1,4.3
Oc1cc2OC(=CC(=O)c2cc1)c1ccccc1,3.62
OC(=O)c1c2ccccc2cc2ccccc21,3.85
O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1,2.9
O=C1C=C(Oc2ccccc21)c1ccccc1,3.56
O=CC1=C2C=CC=CC2=CC2=CC=CC=C12,3.77
N#CC(C#N)=NNc1ccc(cc1)/N=N/c1ccccc1,4.25
N#CC(=NNC1=CC=C(C=C1)N=NC1=CC=CC=C1)C#N,4.25
c1c(N(=O)(=O))cc2C(c3ccccc3N(=O)(=O))=NCC(=O)Nc2c1,1.61
[CH3:15][C:14]1=[C:12]([OH:13])[C:11](\[N:10]=[N:9]/[C:8]2=[CH:1][CH:2]=[C:3]([Cl:4])[C:5]([Cl:6])=[CH:7]2)=[C:21]([CH3:22])[C:18]([C:19]#[N:20])=[C:16]1[OH:17],3.74
OC(CC#C)(c1cccnc1)c2ccc(Cl)c(Cl)c2,2.42
[Cl-].C1=CC=C(C=C1)C1=[NH+]C2=CC=CC=C2C=C1,0.58
C1C(C(=O)O)C2=CC=C(C(=O)c3c(Cl)cc(Cl)cc3)N2C1,3.56
N[C@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O,4.0
N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O,4.0
c1ccc2C(c3ccccc3F)=NCC(=O)Nc2c1,2.38
Fc1ccc(cc1)C2=NCC(=O)Nc3ccccc23,2.38
O=C1CN=C(c2cc(F)ccc2N1)c1ccccc1,2.32
CN1C(=O)N=C(C2=CC=CC=C2)C2=CC(F)=CC=C12,1.87
FC1=CC(F)=C(F)C(OCC2=CC=C(O2)C(=O)NC2CC2)=C1F,3.54
C1C(C(=O)O)C2=CC=C(C(=O)c3c(F)cccc3F)N2C1,2.47
C1C(C(=O)O)C2=CC=C(C(=O)c3c(F)cc(F)cc3)N2C1,2.59
CC(=O)OCC(Cl)C#Cc1ccc(C#CC#CC)[s]1,4.6
[O-][N+]1CC(=O)Nc2ccc(Cl)cc2C=1c1ccccc1,1.49
C1C(=O)N=C2C=CC(=CC2=C(N1O)C3=CC=CC=C3)Cl,1.49
[OH:1][C@@H:2]1[N:3]=[C:4]([C:5]2=[CH:10][CH:9]=[CH:8][CH:7]=[CH:6]2)[C:11]2=[C:17]([NH:18][C:19]1=[O:20])[CH:16]=[CH:15][C:13]([Cl:14])=[CH:12]2,2.24
OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2,2.24
ClC1=CC=C(C=C1)N1NC(=CC1=O)C1=CC=CC=C1,2.6
NC1=C(C(=O)NC2=CC(Cl)=CC=C12)C1=CC=CC=C1,2.95
CN1C(=O)N=C(C2=CC=CC=C2)C2=CC=C(Cl)C=C12,2.36
CN1C(=O)N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C12,2.38
CS(=O)(=O)N(CC(=O)NC1=C(F)C=CC=C1F)C1=CC(Cl)=C(Cl)C=C1Cl,4.34
N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C(O)=O,3.0
Cc1[n]c2ccccc2c([n]1)-c1ccccc1,3.1
Cc1cc2C(=NC(=O)Nc2cc1)c1ccccc1,2.32
Cc1ccc(cc1)c2cc3ccccn3c2,4.96
C[C@@H](C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,3.99
CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1,4.16
CC(C)(C)C(=O)C(=N\NC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)\C#N,5.44
CC(C)(C)C(=O)C(C#N)=NNc1cc(cc(c1)C(F)(F)F)C(F)(F)F,5.44
Cc1ccc(cc1)S(=O)(=O)CC(=O)c1ccc(Cl)cc1,3.43
OC(=O)C(OCc1ccc(Cl)cc1)c2ccccc2,2.6
OC(=O)Cc1cc(Cl)c(OCc2ccccc2)cc1,3.43
COc1ccccc1C(=O)NC(=O)Nc1ccc(Cl)cc1,4.35
c1cc(OC)c(OC)cc1c2c(C)nc(Cl)c(C#N)c2,2.86
CC1=CC=C(C=C1)CC2=NC3=C(N2)C=C(C=C3)Cl,5.21
c1c(Cl)cc2N=C(Cc3ccc(C)cc3)Nc2c1,5.21
CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1,3.9
CCOC1=NC(F)=CC2=NC(=NN12)S(=O)(=O)NC1=C(Cl)C=CC=C1C(=O)OC,1.12
c1c(OC)cc(Cl)c(Nc2ccccc2CC(=O)O)c1Cl,4.44
c1cc(C)c(Cl)c(Nc2ccccc2CC(=O)O)c1Cl,4.93
c1ccccc1CCC(=O)Nc2cc(Cl)c(Cl)cc2,4.85
ClC1=CC(Cl)=C(OCC#C)C=C1N1N=C2CCCCN2C1=O,2.7
CCOC(=O)COc1cc(-c2[n][n](C)c(OC(F)F)c2Cl)c(F)cc1Cl,3.49
C#CCOc1cc(OC(=O)N2CCC(F)(F)CC2)c(Cl)cc1Cl,3.57
CC1=CC(=CC=C1)C1=CN2C=CC=CC2=C1,4.87
CNc1[n]c(c2ccccc2[n]1)-c1ccccc1,3.58
CN(C)C1=CC=C(C=C1)C1=NC2=C(S1)C=C(Br)C=C2,4.4
O=C(NC1=CC=CC=C1)\C=C/C1=CC=CC=C1,3.61
O=C(NC1=CC=CC=C1)\C=C\C1=CC=CC=C1,3.61
OC(CC#C)(C1=CC=CC=C1)C1=NC=CC=C1,1.67
OC(CC#C)(C1=CC=CC=C1)C1=CC=CN=C1,1.67
COc1ccc(cc1)c2cc3ccccn3c2,4.2
COc1cccc(c1)c2cc3ccccn3c2,4.14
CC(=O)\N=C1\SC2=C(N=C3C=CC=CC3=N2)N1N(C(C)=O)C(C)=O,1.1
[Cl-].C[N+]1=C(SC(NC2=CC=CC=C2)=N1)C1=CC=C(C=C1)N(=O)=O,1.66
CC1=NC2=CC=C(C)C(SC3=CC=NC=C3)=C2C(=O)N1,2.17
CN1\C(=C(\O)NC2=NC=CC=C2)C(=O)C2=C(C=CC=C2)S1(=O)=O,1.98
COC1=CC=C(C=C1)CC2=NC3=C(N2)C=C(C=C3)[N+](=O)[O-],3.48
c1c(N(=O)=O)cc2N=C(Cc3ccc(OC)cc3)Nc2c1,3.48
C\C=N\N(C(=O)C1=CC=C(C=C1)N(=O)=O)C1=CC=CC=C1,3.08
c1cc(N(=O)=O)ccc1C(=O)N(N=CC)c2ccccc2,3.08
CC1=CC(=C(C=C1)C2=NC3=C(N2)C=C(C=C3)[N+](=O)[O-])C,4.1
c1c(N(=O)=O)cc2N=C(c3c(C)cc(C)cc3)Nc2c1,4.1
NC(=O)c3cccc(Cn1cnc2ccccc12)c3,1.7
Nc1cc2C(=NCC(=O)Nc2cc1)c1ccccc1,1.0
OC(=O)Cc1cc(Br)c(cc1)OCc1ccccc1,3.51
O[C@@H]1[C@H](OC2=CC(O)=CC(O)=C2C1=O)C1=CC=C(O)C(O)=C1,0.95
c1ccccc1C2=CN=c3cccc(C)n3C2=O,2.59
OCc1c2ccccc2cc2ccccc21,3.04
COc1c2ccccc2cc2ccccc21,4.36
c1ccccc1NC(=O)c2c(N(=O)=O)cc(N(=O)=O)c(N3CC3)c2,2.23
O=C1NN=C(\C=C\C2=CC=C(C=C2)N2C=CN=C2)C=C1,1.21
c1ccccc1C(=O)NCC(=O)Oc2cc(N(=O)(=O))ccc2,2.46
N1C(=O)NC(=O)C1(c2ccccc2)c3ccc(O)cc3,1.7
CC(=O)Nc1cc2Cc3cc(N(=O)=O)ccc3c2cc1,3.08
CC1=C(N=C2C=C(O)C(=O)C3=C2C=CC=C3)C(C)=NO1,1.04
COc1cc(N)c2c(C(=O)c3ccccc3C2=O)c1N,3.5
c1ccc2cccnc2c1S(=O)(=O)Nc3ccccc3,1.75
NC(=O)Cc1ccc(cc1)n2sc3ccccc3c2=O,1.72
c1ccccc1N2N(c3ccccc3)C(=O)CC2(=O),1.45
NC(=O)N1C2=CC=CC=C2CC(=O)C2=C1C=CC=C2,1.5
CN1C(=O)N=C(C2=CC=CC=C2)C2=C1C=CC(O)=C2,1.72
O=C1CN=C(c2ccccc2N1)c1ccccc1,2.18
c1ccccc1NC(=O)Cc2ccc(C#N)cc2,2.82
N#Cc1cc(ccc1)NC(=O)Cc1ccccc1,2.75
O=C(Cc1ccccc1)Nc2ccc(C#N)cc2,2.82
c1ccc2c(c3ccccc3)nc(OC)nc2c1,3.5
c1ccc2C(c3ccccc3)=NC(=O)N(C)c2c1,1.79
OC(C#C)(C1=CC=CC=C1)C1=CC=CC=C1,2.7
O=C(C=CC1=CC=CC=C1)C1=CC=CC=C1,3.08
OC1C(OC2=CC(O)=CC(O)=C2C1=O)C1=CC(O)=C(O)C=C1,0.95
O=C(/C=C/c1ccccc1)c1ccccc1,3.08
C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O,2.02
Oc1cc(O)c2C(=O)CC(c3cc(O)c(O)cc3)Oc2c1,2.02
C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3)O)O)O)O,0.87
Oc1ccc2C(=O)C(O)C(c3cc(O)c(O)cc3)Oc2c1,0.87
C1[C@H](OC2=CC=CC(=C2C1=O)O)C3=CC(=C(C=C3)O)O,2.81
c1cc(O)c2C(=O)CC(c3cc(O)c(O)cc3)Oc2c1,2.81
[OH:15][C:14]1=[CH:16][CH:17]=[C:11]([CH:12]=[CH:13]1)[C@H:10]1[CH2:9][C:7](=[O:8])[C:6]2=[C:19]([O:18]1)[CH:20]=[C:2]([OH:1])[CH:3]=[C:4]2[OH:5],2.52
[H][C@]1(CC(=O)C2=C(O1)C=C(O)C=C2O)C1=CC=C(O)C=C1,2.52
OC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1,2.52
Oc1cc(O)c2C(=O)CC(c3cc(O)ccc3)Oc2c1,2.61
Oc1cc2O[C@@H](CC(=O)c2cc1)c1cc(O)c(O)cc1,1.94
OC1=CC=C2C(=O)CC(OC2=C1)C1=CC(O)=C(O)C=C1,1.94
CC(=O)Oc1ccccc1C(=O)Oc2ccccc2,2.88
COC(=O)c1ccccc1C(=O)c1ccccc1,2.7
c1ccc2C(Cc3ccccc3)OC(=O)c2c1,3.12
O=C1C[C@H](OC2=C1C=CC=C2)C1=CC=CC=C1,3.14
O=C1CC(Oc2ccccc21)c1ccccc1,3.14
CC(=O)OC\C=C\C#CC#CC1=CC=CC=C1,3.88
CC(=O)OCC=CC#CC#CC1=CC=CC=C1,3.88
O=C4Nc3ccc2cc1ccccc1nc2c3CO4,1.64
Fc1ccccc1C2=NCC(=O)Nc3ccc(cc23)N(=O)=O,2.15
[O-][N+](=O)C1=CC=C2NC(=O)CN=C(C3=CC=CC(F)=C3)C2=C1,2.15
N(C(C)C(=O)NC(C)(C)C)C(=O)CNC(=O)C(C)NC(=O)C,-0.6
CCCCCCCCCCN1C(=O)NC(=O)C(N)=C1N,3.04
CC(C)(C)NCC(O)CON=C(C1CC1)C2CC2,1.84
CCCCCCCCCC(=O)N1C(=O)CCC1,4.33
CC(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(C)(C)C,-0.67
CC(C)(C)[C@H](O)[C@H](CC(=O)C(C)(C)C)N1C=NC=N1,1.95
CC(C)(C)C(O)C(CC(=O)C(C)(C)C)n1cncn1,1.95
[Cl-].CCCCCCCCOC[N+]1=C(\C=N\O)N(C)C=C1,0.88
CC1(CC(=CC(N1[O])(C)C)CN2CCOCC2)C,1.14
CC1(C=C(C(N1[O])(C)C)CN2CCCCC2)C,1.88
NC13CC2CC(CC)(C3)CC(CC)(C2)C1,4.36
CC(C)(O)C2CCC1(C)CCCC(=O)C1C2,1.92
CC(C)(O)C3CCC2(C)CCC1(CO1)C2C3,2.9
CC1(C)OC23CC1CCC2CCCC3(C)O,3.57
[CH3:15][C:14]([CH3:16])=[CH:13][CH2:12][CH2:11][C@:5]([CH3:6])([CH2:4][C:2]([CH3:3])=[CH2:1])[O:7][C:8]([CH3:10])=[O:9],4.36
CC(C)=CCCC(C)(OC(=O)C)CC(C)=C,4.36
CCCCN1[C@H]2[C@@H](N(C)C1=O)N(CCCC)C(=O)N2C,2.69
CCCc1nc(NCC(=O)N(C)C)nc(n1)N2CCOCC2,0.67
CC(C)=CCCC(C)=CCCC(C)(C)O,4.54
CCCCCC(=O)NC1C(O)C(OC)C(CO)OC1OC,-0.2
CCCCCC(=O)NC1(CCC)CCCC1,4.28
CC1(C)CC(CC(C)(C)N1[O])NC(=O)NP(=O)(N1CC1)N1CC1 |^1:10|,-0.42
CCCCCCCCCCNc1cc(N)[n+]([O-])c(N)[n]1,4.08
CCCCCCCCCCNC1=CC(=N)N([C](N1)N)[O-],4.08
CCCCOC(=O)N(CCCC)SN(C)C(=O)O\N=C(\C)SC,4.2
CSC(C)=NOC(=O)N(C)SN(CCCC)C(=O)OCCCC,4.2
CC(C)CC(N)C(=O)NC(CC(C)C)C(=O)NCC(O)=O,-4.91
CC(C)CC(NC(=O)C(C)N)C(=O)NC(C(C)C)C(O)=O,-0.14
CCC(C)C(NC(=O)C(NC(=O)C(C)N)C(C)C)C(O)=O,-0.2
CCC(C)C(N)C(=O)NC(C)C(=O)NC(C(C)C)C(O)=O,-0.21
CC(C)CC(NC(=O)C(CC(C)C)NC(C)=O)C(N)=O,-1.47
CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)C,0.68
CCC(C)C(NC(=O)C(NC(C)=O)C(C)CC)C(N)=O,-1.82
CCOP(=O)(CC1=CC=C(CP(=O)(OCC)OCC)O1)OCC,3.25
CCCCOC(=O)CCCCC(=O)OCCCC,4.17
CC(C)(O)C2CCC1(C)CCCC(O)C1C2,2.68
CC(C)CCCCCCCOC(=O)C(C)=C,5.28
CC(C)=CCC\C(C)=C\CCC(C)(C)O,4.54
CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1,4.2
CC(C)C(NC(=O)C1CCCN1C(C)=O)C(=O)NCC(N)=O,-2.33
CC1(C=C(C(N1[O])(C)C)CN(C)CCN(C)C)C,0.91
COC(=O)CSC1=NC(NCC(C)C)=NC(=N1)N1CCOCC1,3.75
OCCCCCCCCCNC1=NC=NC2=C1N=CN2,2.75
COc1cc(N)ccc1C(=O)NCCN(CC)CC,1.4
CC(C1CCCCC1)OCN2C=C[N+](=C2/C=N/O)C.[Cl-],0.04
CSC(=NOC(=O)N(C)COC1OC(C(O)C(O)C1O)C(=O)O)C(=O)N(C)C,-2.52
CS\C(=N/OC(=O)N(C)COC1OC(C(O)C(O)C1O)C(O)=O)C(=O)N(C)C,-2.52
CS\C(=N\OC(=O)N(C)COC1OC(C(O)C(O)C1O)C(O)=O)C(=O)N(C)C,-2.52
OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O,-4.9
[Na]OC(=O)CN(CCN(CC(=O)O[Na])CC(=O)O[Na])CCN(CC(=O)O[Na])CC(=O)O[Na],-3.05
CCCCCCNCc1ccc(C)cc1,4.96
CCCCCCCCC1=CC=C(N)C=C1,5.02
C=CC(=O)OCCOCCOCCOCCOC(=O)C=C,1.26
CC(=C)C(=O)OCCOCCOCCOC(=O)C(C)=C,1.88
CC(C)CCS(=O)(=O)c1cc(OC)c(OC)c(c1)OC,2.12
CC(C)COC(=O)C(=C1SCCS1)C(=O)OC(C)(C)C,4.53
CCC(C)OC(=O)C(=C1SCCS1)C(=O)OC(C)CC,4.53
CCCCOC(=O)C(=C1SCCS1)C(=O)OCCCC,4.6
OCCCCCCCCCNC1=C2N=CN=C2N=CN1,2.75
[Cl-].CC[NH+](CC)CCOCC1=CC=C(C)C=C1,2.37
CCCC(CC)N(C(C)=O)C1=NC(=O)N(C(C)C)C(=O)N1,1.96
Cc1ccc(C(C)C)c(c1)OCCN(C)C,3.79
[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2,-2.3
CCCCOC(=O)C(CC)C(O)CC1=CN=CN1C,1.73
CCCCCCCC[N+]1=CC=CC=C1C,-0.77
[I-].CCCCCCCC[n+]1ccccc1C,-0.77
CCCCOP(=O)(Oc1ccccc1)OCCCC,4.27
C[N+](C)(CCCC1=CC=CC=C1)CCCS([O-])(=O)=O,-1.57
C[N+](C)(CCCCS([O-])(=O)=O)CCC1=CC=CC=C1,-2.06
CCN(CC)C(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C,2.66
CCCCOc1c(cc(CCN)cc1OC)OC,2.32
c1ccccc1OCCOCC(O)CNC(C)C,1.63
c1c(OC)c(CCC)cc(OC)c1CC(N)C,3.37
CC1=C(O)C(=O)C=CN1CCCCCCCC,2.88
c1ccccc1COCC(O)CNC(C)(C)C,1.7
c1ccccc1CCOCC(O)CNC(C)C,1.76
Cc1cc(OCCN(C)C)c(cc1O)C(C)C,2.93
CC(C)C(C)NC(CO)C(O)c1ccccc1,1.61
CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1,2.87
COC1OC(CO)C(OC)C(O)C1NC(=O)C(N)CC(C)C,-1.46
COC1=CC=C(C=O)C=C1COC1=C(F)C(F)=CC(F)=C1F,4.24
[NH2:9][C:8]1=[CH:10][CH:11]=[C:12]([OH:13])[C:18]2=[C:7]1[C:5](=[O:6])[C:4]1=[CH:14][CH:15]=[CH:16][CH:17]=[C:3]1[C:2]2=[O:1],1.8
[O-][N+](=O)c1c2ccccc2cc2ccccc21,4.78
O=C1c2ccccc2C(=O)N1c1ccccc1,2.4
O=C1NC(=O)c2cc(ccc12)-c1ccccc1,2.97
Nc1cc2c(cc1)C(=O)c1ccccc1C2=O,3.31
Nc1cccc2c1C(=O)c1ccccc1C2=O,3.74
NC1=CC=C(C=C1)C1=NC2=C(S1)C=C(C=C2)C#N,1.8
C1=CC(=CC(=C1)NC2=C(C=CC=C2[N+](=O)[O-])C(=O)[O-])C(F)(F)F.[Na+],0.58
c1cc(F)ccc1NC(=O)NC(=O)c2c(F)cccc2F,3.2
FC(F)(F)C1=CC=C(C=C1)N1C=C2C=CC=CC2=N1,4.42
Clc1[n]c([n]c2ccccc21)-c1ccccc1,4.47
FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1,4.6
FC(F)(F)C1=CC(NC2=CC(Cl)=CC=C2C(=O)O[Na])=CC=C1,2.29
O=C(Nc1ccc(Cl)cc1)NC(=O)c1c(F)cccc1F,3.88
OCc2cc(=O)c(OC(=O)Cc1c(Cl)cc(Cl)cc1Cl)co2,1.92
CSC1=NC2=C(N1)C=C(Cl)C(OC1=CC=CC(Cl)=C1Cl)=C2,3.48
COC(=O)c1cc(ccc1[N+]([O-])=O)Oc1ccc(Cl)cc1Cl,4.48
Clc2c1ccccc1cc3ccccc23,5.27
[Cl:7][C:6]1=[CH:5][C:4]2=[C:10]([CH:9]=[CH:8]1)[CH:11]=[CH:12][C:13]1=[CH:14][CH:15]=[CH:1][CH:2]=[C:3]21,5.16
O=C1Nc2ccc(Br)cc2C(=N1)c1ccccc1,2.71
c1ccccc1C(=O)Oc2ccc(N=C=S)cc2,4.9
O=C(c1ccccc1)c1ccc(cc1)N=C=S,4.88
c1cc2cccc3[s]c4cccc1c4c23,4.95
O=C1CN=C(c2cc(Br)ccc2N1)c1cc(Br)ccc1,3.88
Clc1ccc(cc1)n2oc(cc2=O)c3ccccc3,4.1
OC1=C(C(=O)NC2=CC(Cl)=CC=C12)C1=CC=CC=C1,3.5
OC1=CC=CC=C1C1=CC2=CC=C(Cl)C=C2NC1=O,3.2
OC3N=C(c1ccccc1F)c2cc(Cl)ccc2NC3=O,1.81
O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1,2.7
c1c(Cl)cc2C(c3ccc(F)cc3)=NCC(=O)Nc2c1,2.9
O=C(Nc1ccc(cc1)OC(F)(F)F)NC(=O)c1ccccc1Cl,4.91
[OH:1][C@@H:2]1[N:3]=[C:4]([C:5]2=[C:10]([Cl:11])[CH:9]=[CH:8][CH:7]=[CH:6]2)[C:12]2=[C:18]([NH:19][C:20]1=[O:21])[CH:17]=[CH:16][C:14]([Cl:15])=[CH:13]2,2.39
ClC1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1,3.15
O=C1CN=C(c2ccccc2F)c2cc(Br)ccc2N1,2.98
[O-][N+](=O)C1=CC(=CC=C1OCC(=O)NC1=CC=CC=C1Br)C(F)(F)F,5.16
Cc1[n][n]c2CN=C(c3cc(Br)[s]c3-[n]21)c1ccccc1Cl,2.79
O=C1CN=C(c2ccccc2Cl)c2cc(Br)ccc2N1,3.3
O=C1CN=C(c2cc(Cl)ccc2N1)c1ccccc1Br,3.17
O=C1CN=C(c2cc(Br)ccc2N1)c1cc(Cl)ccc1,3.63
O=C1CN=C(c2cc(Br)ccc2N1)c1ccc(Cl)cc1,3.78
O=C1CN=C(c2cc(Br)ccc2N1)c1ccccc1Br,3.3
O=C1CN=C(c2cc(Br)ccc2N1)c1ccc(Br)cc1,4.04
Brc2c1ccccc1cc3ccccc23,5.37
OC(=O)c1cc2c(cc1)Oc1ccccc1C2=O,3.12
CC(C)CC(NC(=O)C(CCCCN)NC(=O)C)C(=O)N,-0.26
C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C,6.6
CCCCCCCC[N+](C)(C)CCCCS([O-])(=O)=O,-0.36
CCCCCCCCCCCCNCCO,4.51
CCCCCCCCCCCCN1CCN[Pt]1(Cl)Cl,1.54
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)\C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,4.35
COC1OC(CO)C(OC)C(O)C1NC(=O)C(N)CCCCN,-2.69
[CH3:20][CH2:19][CH2:18][CH2:17][CH2:16][CH2:15][CH2:14][CH2:13][O:12][C@@H:9]1[O:1][C@H:2]([CH2:7][OH:8])[C@H:3]([OH:4])[C@H:5]([OH:6])[C@H:10]1[OH:11],1.46
CCCCCCCCOC1C(O)C(O)C(O)C(CO)O1,1.46
CCO[Si](CCC1CCC2C(C1)O2)(OCC)OCC,4.1
CCCCCCCCCCCC(=O)OCC,5.71
CCCCCCCCCCCCCC(O)=O,6.11
[CH3:17][CH2:16][CH2:15][O:14][P:12](=[S:13])([O:18][CH2:19][CH2:20][CH3:21])[S:11][CH2:10][C:8](=[O:9])[N:7]1[CH2:6][CH2:5][CH2:4][CH2:3][C@@H:2]1[CH3:1],4.04
O=P(N1CC1)(N2CC2)NC(=O)NC3CC(C)(C)NC(C)(C)C3,-0.8
CCCCCCN(SN(C)C(=O)O\N=C(/C)SC)C(=O)N(C)C,3.3
CC(SC)=NOC(=O)N(C)SN(CCCCCC)C(=O)N(C)C,3.3
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C=C,7.52
N#CC1SC2=C(SC=1C#N)C(=O)c1ccccc1C2=O,2.84
Oc1cccc2c1C(=O)c1ccccc1C2=O,3.52
O=C(Nc1cc(Cl)c(F)c(Cl)c1F)NC(=O)c1c(F)cccc1F,4.56
O=C1c2ccccc2C(=O)c2ccccc12,3.39
O=C1c2ccccc2-c2ccccc2C1=O,2.52
c1cc(N=C=S)ccc1c2ccc(N=C=S)cc2,5.5
[O-][N+](=O)C1=C(C2=CC=CC(=C2)C(F)(F)F)C(=CC=C1)C(=O)O[Na],0.58
OC1=C(C(=O)C2=CC=CO2)C(=O)NC2=CC(Cl)=CC=C12,2.19
OC1=C(C(=O)C2=CC=CS2)C(=O)NC2=CC(Cl)=CC=C12,2.95
ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1,5.8
C1=CC(=C(C(=C1)Cl)C(=O)NCC2=C(C=C(C=N2)C(F)(F)F)Cl)Cl,3.26
Clc2c(Cl)c(N)c3C(=O)c4ccccc4C(=O)c3c2N,4.56
C1=C(C=C(C(=C1Br)OCCOC2=C(C=C(C=C2Br)Br)Br)Br)Br,8.9
Brc2c1ccccc1c(Br)c3ccccc23,6.29
C1=C2C=CC3=CC=C4C=CC(=C1)C2=C34,5.07
ClC1=CC2=C(C=C1)C(=O)C1=CC=CC=C1C2=O,4.46
ClC1=CC=CC2=C1C(=O)C1=CC=CC=C1C2=O,3.98
[O-][N+](=O)c1ccc(cc1C(O)=O)Oc1ccc(cc1Cl)C(F)(F)F,3.7
OC(=O)c2cc(Oc1cc(ccc1Cl)C(F)(F)F)ccc2N(=O)=O,3.7
Fc1cccc(F)c1-c1[n][n]c([n][n]1)-c1ccccc1Cl,3.3
OC1=C(C(=O)C2=CC=C(Cl)S2)C(=O)NC2=CC(Cl)=CC=C12,3.66
OC1=C(C(=O)C2=CC=C(Br)S2)C(=O)NC2=CC(Cl)=CC=C12,3.81