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chemprop_example

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File size: 110,712 Bytes

21bcae9

smiles,logP
c1c(F)cccc1C=C(C(=O)OCC)C(=O)OCC,3.19
O=N(=O)\C=C1/NCCN1CC1=CC=CN=C1,-1.02
[Cl-].CN1C=C[N+](COCC=C(C)C)=C1\C=N\O,-1.4
CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC(C)=C1,0.89
COC(=O)c1cc(OC(=O)N2CCCC2)c(Cl)cc1Cl,3.95
CC[C@@H]([C@@H](CC1=CN=CN1C)COC(=O)C2=CC=CC=C2)C(=O)OCC3=CC=C(C=C3)C,4.85
O=C(CSC1=CC=CC=C1C(=O)OCC#N)N1CCCC1,2.57
CSCC[C@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O,1.6
CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CC[C@]2(O)C(=O)CO,1.62
[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
CC(CC)N=C1NC(Cl)=NC(N1)=NCC,2.61
N(CO)(CO)C(=O)Cn1c(N(=O)(=O))ncc1,-1.59
C(c1ccccc1)c1cc[n]cc1,2.62
COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)N(=O)=O)C(=O)OC1CCCN(CC2=CC=CC=C2)C1,4.61
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
COc1c[n]cc(N)[n]1,0.73
COC(=O)c1ccccc1C(=O)c1ccccc1,2.7
Nc1nc(N)ncc1Cc2cc(OCc3ccccc3)c(OC)c(OCc4ccccc4)c2,3.89
c1cc(OC)ccc1NC(=O)NN,0.17
[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
CC1=CC=C(CO)C(\C=N\NC(=O)C2=CC=CC(Cl)=C2)=C1O,3.83
CC1=NC2=CC(Cl)=C(C=C2S(=O)(=O)N1)S(N)(=O)=O,0.03
[I-].CC1CCC(C[N+](C)(C)C)O1,-1.8
N(=O)(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1ONC(C)CC,1.8
Clc1ccc(Cl)cc1N=C2NCCN2,2.04
C1=CC=C2C=CC(C(=O)O)=C2C=C1,2.88
CC(C)(N(=O)(=O))C=NOC(=O)NC,0.36
CCON=CNc1cc(Cl)c(OCC#C)c(OCC#C)c1,2.6
CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1,3.09
n1ccccc1c2cc3ccccc3cn2,3.05
COC(=O)C1=CC=C(N=C1S(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1)C(F)(F)F,0.96
Cc1cccc(C)c1Cc2ccccn2,3.48
OCC1CCC(O1)N1C=CC(\N=C\N2CCCC2)=NC1=O,-0.47
O=C1NC(=O)C(Cc2ccccc2)(Cc2ccccc2)N1,2.46
[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
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
CN1C(=C2C(=NC1=O)N=CN2CCOC=C)N,-0.78
c1ccc2C(=O)C(C(=O)C(c3ccccc3)c4ccccc4)C(=NN)c2c1,3.62
ClC1=CC=CC2=C1NC=C2,3.25
CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(C2O)N(C)C)C(CC=O)CC(C)C(=O)\C=C/C(/C)=C\C1COC1OC(C)C(O)C(OC)C1OC,1.63
c1ccccc1COC(O)CNCCNC(=O)Cc2ccccc2,1.05
CN(CC#C)N\N=C1/N=CN=C1C(N)=O,0.33
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)NC1=CC=C(C=C1)S(=O)(=O)N1CCCCCC1,4.73
CC(SC)=NOC(=O)N(C)SN(C(C)C)C(=O)c1ccc(C)cc1,3.4
CCCC(=O)Oc1c(Br)cc(cc1Br)C#N,3.94
c1ccc2c3ccccc3C(NC(=O)CN(CC)CC)c2c1,3.64
OCCN1CCO\C1=N/C1=NC=C(S1)[N+]([O-])=O,0.43
COC(=O)C(=CC1=CC=C(Cl)O1)C#N,2.4
CCC1(CCC(C)C)C(=O)NC(=S)NC1=O,2.98
Clc1ccc(cc1)c2cc3ccccn3c2,5.2
OC(=O)CCCC1=CNC2=C1C=CC=C2,2.3
Clc1cc(-c2ccccc2)c(Cl)cc1,5.238666666666667
[O-][N+](=O)c1cccc(Cl)c1C(O)=O,1.56
N#Cc1ccc(O)cc1,1.6
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
CCCCCCCCCCCCN1CCCC1=O,4.2
CC1=NS(=O)(=O)C2=C(N1)C=CC(=C2)[N+](=O)[O-],0.65
Oc1cc2c(cc1)cccc2O,1.94
C(=Nc1ccccc1)c2ccccc2,2.82
COP(=O)(Oc1ccccc1)OC,1.22
C1OC1c1ccccc1,1.61
CCCCCCCCCCCCCCCCNC(=O)O[Pt](N)(N)(Cl)(Cl)OC(=O)CCC(O)=O,1.23
CC(=O)C(=Cc1ccc(cc1)OC)C(=O)OCC,2.46
CC(C)(OC1=CC=CC=C1)C(=O)NC1C2SC(C)(C)C(N2C1=O)C(O)=O,2.76
OC(=O)C1=CC=C2C(=O)OC(=O)C2=C1,0.99
CC1=CC=CC=C1CO,1.58
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
CC1CCC2(CC1)N=C(C(=O)N2CC(=O)NC1=CC=C2OCCOC2=C1)C1=CC=CC=C1,5.07
[I-].CCC[N+]1=CC=C(C=C1)C1=CC=CC=C1,-1.83
c1ccc2S(=O)(=O)N(C)C(C(=O)Nc3nccs3)C(=O)c2c1,1.64
C[C@@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@H]1CC[C@]2(O)C#C,3.42
OC(=O)c2ccc(C=Cc1ncc(N(=O)=O)n1C=C)cc2,2.68
C(C)(C)OCC(O)Cn1c(N(=O)(=O))ncc1,0.51
CCC(=O)C1=CC(OC(=O)NC)=CC=C1,1.49
OC1=C2NC(=O)SC2=C(CCNCCCSCCOCCCC2=CC=CC=C2)C=C1,2.8
NNC(=O)c1ccc(I)cc1,1.55
COC1=CC=CC=C1NC(=O)OCCN2CCCCC2.Cl,3.11
OC(=O)c1ccc(N=NN(C)Cc2ccc(N(=O)(=O))cc2)cc1,4.03
COC,0.1
CN(C(C)C#C)C(=O)Nc1ccc(Cl)cc1,3.0
[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
OC(=O)CCCCCO\N=C(\C1=CC=CC=C1)C1=CC=NC=N1,2.66
NC(=N)N\N=C\C1=CC=C(C=C1)[N+]([O-])=O,0.87
CN(CCCNC(=O)C1=CC=CC2=NC3=C(N=C12)C(C)=CC=C3)CCCNC1=[N+]([O-])C2=C(C=CC=C2)[N+]([O-])=N1,1.4
c1cc[n]([n]1)-c1ccccc1,2.2
[H][C@](C)(CN(C)C)[C@@](CC1=CC=CC=C1)(OC(=O)CC)C1=CC=CC=C1,4.145
Nc1ccc(Cl)cc1Cl,2.845
CN(C)\N=N\C1=CC2=CNN=C2C=C1,2.36
O=C1N(N)C(C)=NN=C1C(C)(C)C,1.03
[O-][N+](=O)C1=CC(=CC=C1OCC(=O)NC1=CC=CC=C1Br)C(F)(F)F,5.16
CCCCCCC(=O)Oc1ccc2CC5C3C=CC(OS(O)(=O)=O)C4Oc1c2C34CCN5C,0.36
CC1OC(C)OC(C)OC(C)O1,0.1699999999999999
CCSCCSP(=S)(OCC)OCC,3.985
CC#C,0.94
Nc2nn(=O)c1ccc(Cl)cc1n2=O,0.41
CCOC(=O)C(=N/NC1=C(Cl)C=C(Cl)C(Cl)=C1)\C#N,5.21
CC1=CC=C(C=C1)C(=C\CN1CCCC1)\C1=NC=CC=C1,3.92
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=CC=CC=C1NC(=O)NN,0.36
CC(=O)Nc1cc(Cl)c(cc1)OC,1.81
c3ccc(Br)cc3O[Si]12OCCN(CCO2)CCO1,0.26
CN1C=CC(=O)c2ccccc12,0.44
CC1=CN(C2CC(N=[N+]=N)C(COC(=O)CCNC(=O)C34CC5CC(CC(C5)C3)C4)O2)C(=O)NC1=O,2.14
Cc1ccc(cc1)OC(C)=O,2.11
O[C@@H]1C=C[C@H]2[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3)[C@H]1O5,-0.17
CC1=C(C=CC(=C1)N(CCO)CCO)\N=N\C1=C(Cl)C=C(C=C1)[N+]([O-])=O,4.3
CC1=NN=C(SCC2=C(N3[C@@H](SC2)[C@@H](NC(=O)CN2C=NN=N2)C3=O)C(O)=O)S1,-0.58
Cc1cccc(Cl)c1O,2.8
Clc1c(Cl)cc2C(c3ccccc3F)=NCC(=O)Nc2c1,3.63
Cc1[nH]c[n]c1CCCCNC(=S)NC,0.85
C1(=O)C=C2CCC3C4CC(C)C(C(=O)NC)C4(C)CC(O)C3(F)C2(C)C=C1,1.54
CCCCNC(=S)NCCCC,2.75
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
COC(=O)N(c1ccc(cc1)OC(F)(F)F)C(=O)N1CO[C@]2(Cc3cc(Cl)ccc3C2=N1)C(=O)OC,4.65
CC(NC(=O)C(N)CC1=CC(I)=C(O)C=C1)C(O)=O,-1.1
O=C1OC2CC(C)C3C=CC(=O)C3(C)C(OC(=O)CC(=O)OC4C5C(=C)C(=O)OC5CC(C)C6C=CC(=O)C46C)C2C1=C,1.33
ClC1=CC(=C(Cl)C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl,6.744999999999999
CC1=C(Br)C(Br)=C(Br)C(Br)=C1Br,5.43
OP(O)(=O)CN(CP(O)(O)=O)CCCCCCN(CP(O)(O)=O)CP(O)(O)=O,-4.43
n1c(NC2CCC2)nc(Cl)nc1NCC,2.77
C1=CC2=CC=CN2N=C1,1.82
CN(C)CCOC(=O)c1ccc(CCC)cc1,3.63
Cc1ccc(cc1)-c1[nH]c2ccccc2[n]1,3.67
NC1=NC2=C(N=CN2[C@H]2C[C@H](F)[C@@H](CO)O2)C(N)=N1,0.05
COC(=O)CCCC(=O)OC,0.62
ClCC=C,1.55
OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F,3.46
Clc1c[n]cc(Cl)[n]1,1.53
n1ccnc(N(=O)=O)c1NCC(O)CO,-0.49
CCN(CC)CCS/C(=N/O)/C1=NOC(=N1)C2=CC=CC=C2,3.05
O=C1CC(C(=O)O)CN1C,-1.5
COc1ccc(cc1OC)C(=O)N1CCN(CC1)c1cc2CCC(=O)Nc2cc1,1.04
CC1=C(F)C=C2NC(=O)C(=O)NC2=C1N(=O)=O,0.08
[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
NC1C=CN([C@H]2C=C[C@@H](CO)O2)C(=O)N=1,-1.55
CC(C)C[C@H](NC(=O)CN)C(O)=O,-0.78
O=Cc1cc(O)cc(Br)c1,2.5
[CH3:20][CH2:19][CH2:18][CH2:17][C@H:14]([CH2:15][CH3:16])[CH2:13][N:12]1[C:21](=[O:22])[C@@H:23]2[C@H:9]([C:10]1=[O:11])[C@@:3]1([CH2:7][CH2:8][C@@:24]2([CH3:25])[CH:1]=[CH:2]1)[CH:4]([CH3:5])[CH3:6],5.96
C1=CC=C2C(=C1)C(=CC=N2)[N+](=O)NC#N,2.07
[I-].C[N+](C)(C)CCOC=O,-3.83
C\C(=N\NC(=S)NNC(=S)NC1=CC=CC=C1Cl)C1=CC=CC=N1,2.67
NC(=N)N\N=C\C1=CC(=CC=C1)[N+]([O-])=O,0.01
c1cc(O)c(OC)cc1C(O)CNC,-0.64
CCOC(=O)C1=CN=C(NS(=O)(=O)C2=CC=CC=C2)C=C1,2.08
CCCc2nc(NC(=O)c1ccccc1)nc(n2)N3CCOCC3,1.61
O=S(c1ccccc1)CCl,1.47
CC1(C)S[C@@H]2[C@H](NC(=O)C(c3ccccc3)C(=O)Oc3cc4CCCc4cc3)C(=O)N2[C@H]1C(O)=O,3.77
Cc1c(O)c(=O)ccn1CCCOC(=O)c2ccccc2,1.25
C1CN(C)CCN1S(=O)(=O)NC(Cc2ccccc2)C(=O)NC(CC=C)C(=O)NC(CC3CCCCC3)C(=O)C(F)(F)C(=O)NCCN4CCOCC4,2.73
CC1=CC=C(OP(=O)(OC2=CC=CC=C2)OC2=CC=CC=C2)C=C1,4.455
NC(=O)C1(CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1)N1CCCCC1,3.91
c1c(NC)nccc1C2=NNC(N)=N2,0.69
CCC1CC(N(C)C1)C(=O)NC(C(C)O)C2OC(SC)C(O)C(O)C2O,-0.4
CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1,6.2
C1=NC=CN1CC(O)c2ccc(CCc3ccccc3)cc2,3.4
CC(=O)C(=N/NC1=C(Cl)C=CC(=C1)C(F)(F)F)\C#N,5.08
[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
O=C1CN=C(c2ccc[nH]2)c2cc(Cl)ccc2N1,2.59
CC(C)CC(NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(N)C(C)C)C(C)C)C(O)=O,-1.23
Cc1c(CC(O)=O)[s]c2ccc(Cl)cc21,3.92
CCCCN1CCCC1CNC(=O)c2cc(cc3CC(C)Oc23)S(N)(=O)=O,2.8
CC(=O)O[Pt]1(O)(N[C@@H]2CCCC[C@H]2N1)(OC(C)=O)OC(C)=O,-0.503
CCOC(=O)c1cc2ccc[n]c2cc1,2.64
c1c(SC)cc2C(c3ccccc3)=NCC(=O)Nc2c1,2.92
c1cccc(N(=O)=O)c1S(=O)(=O)CC(=O)OC,0.78
CC(C)(C)OC(=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,-0.16251893
CC6CC5OC(=O)C1(CC2CC(=O)C13CC4C(CC(C)C23)OC(=O)C4=C)C5C(O)C7(C)C6C=CC7=O,1.66
CCCCCC(=O)NC1(CCC)CCCC1,4.28
CCOP(=O)(Oc1ccccc1)OCC,1.49
CCCC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@H](C[C@@H](C(C)C)C(=O)NCCCNC(=NC)NC#N)O)O[C@@H](CC2=CC=CC=C2)C(=O)N3CCC(CC3)OCOC,4.4
C1CCCc2ccccc21,3.49
c1cc2CNC(C)Cc2cc1,1.93
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)N,-0.85
c1cc(OC)ccc1C(=O)C2=COC(S(=O)(=O)N)=C2,1.52
c1ccccc1C#CC#CC=CC=O,3.09
CC[C@]1(O)C[C@@H]2CN(C1)CCC1=C(NC3=CC=CC=C13)[C@@](C2)(C(=O)OC)C1=C(OC)C=C2N(C=O)[C@@H]3[C@]4(CCN5CC=C[C@](CC)([C@@H]45)[C@@H](OC(C)=O)[C@]3(O)C(=O)OC)C2=C1,2.82
c1cccc2ccc3cc[s]c3c21,4.55
CC1=C(O)C(=O)C=CN1CCC(=O)N(C)C,-1.16
c1ccccc1C=CC(=O)N(C)C,1.73
c1ncccc1C(O)(CC#C)c2ccc(C(C)C)cc2,2.16
CCC(C)C(NC(=O)C(NC(=O)C(CC(C)C)NC(C)=O)C(C)O)C(N)=O,-2.3
S1C=CC=C1C(=O)NC,0.84
CC(C)NC(NS(=O)(=O)c1cnccc1Nc2cccc(F)c2)=NC#N,1.59
Cc1cc2ccccc2[s]1,3.71
CC(=O)NC(CCCCNC(=O)N(CC#C)N=O)C(=O)NCc1ccccc1,1.64
CC1=CC(=CC(=C1NC(=O)C2=CC(=NN2C3=C(C=CC=N3)Cl)Br)C(=O)NC)Cl,2.76
Clc1cccc(Cl)c1NN=C(C#N)C#N,4.51
[O-][N+](=O)c1ccc(Br)c(Cl)c1,3.25
CCCCCCCC(C)(C)C1=CC(=C(C=C1)[C@H]2CCC[C@H](C2)O)O,7.18
c1ccccc1C(=O)OCC(=O)N(CCOC)CCOC,1.28
CCC(C)C(NC(=O)C)C(=O)N,-0.03
O6C(C)C(O)C(OC)C(O)C6OC1CC2CCC3C4(O)CC(O)C5(C=CC(=O)OC5)C4(C)CCC3C2(C)CC1,0.59
COc1ccccc1OCCN(C)C,1.42
C[C@H]1C[C@H](C)CN(C1)C(=O)CSC1=NN=C(N1C)C1=CC=CC=C1,3.68
CC(C)c1cc(OC2CCCCC2=O)c(C)cc1OCCN(C)C,3.63
c1cc2N=NN(C(CCCC)C(=O)OCC)c2cc1,3.32
[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
CCC(COC(=O)C(C)=C)(COC(=O)C(C)=C)COC(=O)C(C)=C,4.39
CSc1ccc(cc1)C(N)=S,2.01
Fc1ccccc1C=CC(=O)C,2.34
Clc1ccc(cc1)N3C(=O)C=C(N2CCCC2)C3=O,3.0
NC1=NC(N)=C2N=CN(C3CC(N=[N+]=N)C(CO)O3)C2=N1,0.24
CC(=O)Nc1ccc(CCCC)cc1Br,3.39
FC(F)(c1ccccc1)C(F)(F)c1ccccc1,5.0
CC1CC(=O)NN=C1c2ccc(cc2)n3ccnc3,1.29
Clc2ccc1C(=O)N(CCON(=O)=O)COc1c2,2.74
NC(=O)Nc1ccc(N=NN(C)C)cc1,1.25
Cc1nc2c(C(C(C(NC(C(OC)=O)C(C)CC)=O)=CN2CC)=O)cc1,3.15
OCC1OC(CO)(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,-3.7
c1cc2C(c3ccc(F)cc3)CC(N4CCN(CCO)CC4)c2cc1C(F)(F)F,4.39
CC(C)CC(C)CC(C)OC(=O)c1ccc(NC(=O)N(C)C)cc1Cl,5.15
NC1=NC(=S)C2=C(N1)N=CN2,-0.07
NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1)NC(=O)C1CCC(=O)N1,-2.46
c1c(Cl)cc2N=C(Cc3ccc(C)cc3)Nc2c1,5.21
c1ccc2C(c3ccccc3)=NC(=O)N(C)c2c1,1.79
c1c(N(=O)(=O))cc2C(c3ccccc3N(=O)(=O))=NCC(=O)Nc2c1,1.61
c1cc2NC(CCC(=O)O)=NS(=O)(=O)c2cc1Br,0.93
CCN(CC)C(C)C(=O)C1=CC=CC=C1,2.8
[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
ClC1=CC2=C(C=C1Cl)C1=CC=CC=C1O2,5.43
CNC(=CN(=O)=O)NCCSCc1nccs1,-0.15
CCCCCNC(=O)c1ccc(S(=O)(=O)N)cc1,1.51
CN(C)C(N(C)C)=S(I)c1ccc(O)cc1,-0.88
n1c(SC(F)F)nc(NC(C)C)nc1NCCCC,4.75
OC1=C(C(=O)C2=CC=C(Br)S2)C(=O)NC2=CC(Cl)=CC=C12,3.81
CO[P+](=O)OC,-0.6
CC(=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,2.19
CC(C=[N+](C(C)(C)C)[O-])C1=CC=CC=C1,2.19
CSc1ccccc1C(N)=O,0.71
O=C1N(NC)C(C)=NN=C1c2cc(OCC)ccc2,1.91
OC(=O)COc1cc(Br)c(Cl)cc1,2.75
CCCCCCC(=O)O[Pt]1(N)(N)(OC(=O)CCCCCC)OCC(=O)O1,1.359
SC(=O)CC1=CNC2=CC=CC=C12,1.78
COC(=O)CCC(=O)OC,0.35
C1(C2(C(CC1C(C2Cl)Cl)(Cl)Cl)CCl)(CCl)CCl,5.23
O=C(NN=Cc1ccco1)Nc2ccccc2,2.52
c1cc(C2=NC=C(CCOC)N2)ccc1OCC(O)CNCCc3cc(OC)c(OC)cc3,2.06
NCC(=O)NC(CC1=CC=CC=C1)C(O)=O,-4.4
NC(=S)NN=C(c1ccccn1)c2ccccn2,0.78
COC(=O)C=CCn1cc(nc1C)N(=O)=O,0.16
CC1=CC=C2C(C=CC=N2=O)=C1,0.95
Oc1cccc(CC(O)=O)c1,0.85
CCCCN(CC)N=O,1.63
COC1=C2C(C)=CC(=C2C=CC=C1)S(=O)(=O)O[Na],-1.29
[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
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)NC(=O)[C@H](CCSC)N,-0.49
CCOC1=NC(F)=CC2=NC(=NN12)S(=O)(=O)NC1=C(Cl)C=CC=C1C(=O)OC,1.12
CC1=NC2=CC=C(C)C(SC3=CC=C(C=C3)N(=O)=O)=C2C(=O)N1,3.04
C=CCNC1=NC=CC(=C1)C2=NC(=NN2)N,1.26
CCN(C1CCCCC1)C(=O)SCC,3.925
Clc1ccc(c(Cl)c1)C3(Cn2cncn2)OCCO3,2.32
NS(=O)(=O)c1ccc(O)cc1,0.06
CCCNC(=O)C1=NNC(C)=C1N(=O)=O,0.65
[Cl:1][CH2:2][CH2:3][S:4](=[O:5])(=[O:6])[CH2:7][CH2:8][Cl:9],-0.51
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
CCOC(=O)C(=C\C1=CC=CC=C1)\C#N,2.43
Cc1cc(C2CNCCO2)ccc1,1.52
c1ccc2N=C3C=C(Nc4ccc(Cl)cc4)C(=NCC6CCNCC6)C=C3N(c5ccc(Cl)cc5)c2c1,6.44
COC1=CC=C2NC3=C(CCNC4=CC(Cl)=CC=C34)C2=C1,4.24
COC(=O)C(C)Oc1ccc(cc1)Oc1[n]cc(cc1Cl)C(F)(F)F,4.0600000000000005
COP(=O)(OC)c1ccccc1,0.95
NS(=O)(=O)c1cccc(I)c1,1.58
[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
COC(=O)c1c[n]cc([n]1)N(C)C,0.9
O=C(N1CCN(CC1)S(=O)(=O)C1=CC=CC=C1)C1=CC=CN=C1,2.3
[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
CN(C)c1[n]c[n]c2c1[n]c[n]2[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@@H](N)Cc2ccc(cc2)OC)[C@H]1O,0.03
CCOC(N)=O,-0.15
ClC1C(C2)C(=CCl)C(CCl)(C(Cl)Cl)C2C1Cl,5.45
Cc1c(cccc1[N+]([O-])=O)C(O)=O,2.16
NC(=O)NS(=O)(=O)c1ccccc1,0.28
COC1=CC=CC(NC(=O)[C@H](OC(=O)C2=COCCO2)C2=CC=CC=C2)=C1,3.81
NC(=O)OC(C)(C)C,0.48
COCCOC(=O)C1=C(C)NC(=C(C1c2cccc3OCOc23)C(=O)OC(C)C)C,3.94
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
COC(=O)c1cc[s]c1,1.76
CCS(=O)CSP(=O)(OCC)OCC,1.78
NC(=O)c3cc(OCCNCC(O)CON=C(C1CC1)C2CC2)ccc3O,1.69
ClC1=CC=C(\C=C\N(=O)=O)C=C1,2.645
c1ccccc1-c1cccc[n]1,2.63
C1=C[N+](=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)[O-],-2.43
O[C@@H]1[C@@H](CCC2=CC=CC=C2)N(CC2CC2)C(=O)N(CC2CC2)[C@@H]1CC1=CC=CC=C1,2.2823825
COc1nc(N)nc(NC(C)(C)C)n1,1.93
CNC(=S)N\N=C(/C)CSC\C(C)=N\NC(=S)NC,1.38
Oc1c(cc(Cl)cc1Cl)C(=O)Nc1ccccc1,4.01
Nc1cc2ccccc2cc1N,1.54
CC(=O)NC(CCCCNC(=O)NCC#C)C(=O)NCc1ccccc1,0.23
CCCN(C)/N=N/c1ccc(cc1)C(N)=O,2.17
OC[C@H](O)[C@@H]1OC(=O)C(O)=C1O,-1.85
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
Cc1cccc2c1c(cc[n+]2[O-])[N+]([O-])=O,1.36
c1cc(O)ccc1CC(N)C(=O)NC(C(=O)O)Cc2ccc(O)cc2,-1.87
CCOc1ccc(NC(=O)OCCCl)cc1OCC,2.62
CCN1CC(OC1=O)C(O)C(CC1CCCCC1)NC(=O)C(CC1=CN=CN1)NC(=O)C(CC(=O)N1CC(OCOCCOC)C(C1)OCOCCOC)CC1=CC=CC=C1,1.87
NC1=NC(=O)N(C=C1)C1CSC(CO)O1,-0.93
CCCC(=O)OC[C@H](CC1=CN=CN1C)[C@H](CC)C(=O)OCC2=CC=C(C=C2)C,4.33
N1CCNCC1C(=O)Nc2c(C)cccc2C,0.38
COc1c(N)cccc1[N+]([O-])=O,1.78
CCOC(=O)c2cnc1ccc(C)cn1c2=O,0.9
c1cnc2S(=O)(=O)N=C(C)Nc2c1,-0.91
BrC1=CC=C(OC2=C(Br)C=CC=C2Br)C=C1,5.555
N#CCc1ccc(cc1)[N+]([O-])=O,1.37
ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C=C1Cl,7.21
CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O,1.98
CC1CCCCC1NC(=O)N2C(O)CN(C)C2=O,2.2
c1ccccc1NC(=O)CN(C(=O)CCl)c2ccccc2,2.32
COC(=O)C1=C(O)C2=CC=C(Cl)C=C2NC1=O,2.24
NNC(=O)CNC1=CC(Br)=CC=C1,0.96
CC1=C(CSCCNC2=C(C(=O)C=CN2)[N+]([O-])=O)NC=N1,-0.2
CC(C)C(c1ccc(OC)cc1)C#N,2.68
COC1=NC(NC(=O)NS(=O)(=O)C2=C(SC=C2)C(O)=O)=NC(C)=N1,0.02
OC(=O)Cc1cc2SCc3ccccc3C(=O)c2cc1,2.97
CCOP(=O)(OCC)C(C)(C)N(=O)=Cc1ccn(=O)cc1,-0.74
Clc1cc(Cl)c(Cl)cc1Oc2c(Cl)c(Cl)ccc2Cl,6.47
N[C@@H](CC1=CNC2=CC=CC=C12)C(N)=O,0.3
CN(C)\N=N\C1=C(C=NN1)C(N)=O,-0.12
CC(C)CC(NC(=O)C(CC1=CC=C(O)C=C1)NC(C)=O)C(=O)NC(C(C)C)C(N)=O,-1.45
CNN=Nc1ccc(cc1)C(=O)N,0.47
CN(CCO)S(=O)(=O)C1=CC=C2C(OC(=O)C3=CC(=CC=C23)S(=O)(=O)N(C)CCO)=C1,3.2
C1=C(C(=O)NC(=O)N1)CN(CCF)CCCl.Cl,0.85
c1ccc2ccccc2c1OCCC(=O)O,3.0
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)(C)N1N=NN=C1Oc(c2)ccc(c2)NC(=O)N(C)C,1.65
C[C@@H]1CC[C@@H]([C@H](C1)O)C(C)C,3.19
[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
CCCC(=O)OC[n]1cc2c([n]1)N=CN(COC(=O)CCC)C2=O,1.6
COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C,1.68
[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
O=S1(=O)C=Cc2ccccc12,0.88
COc1ccc(C=C(C(C)=O)C(C)=O)cc1,1.73
OCC(CO)OCn1ccnc1N(=O)=O,-1.17
CCC(C)[N+]([O-])=O,1.2
OC1=CC=C(\C=C\C(=O)CC(=O)\C=C\C2=CC=C(O)C=C2)C=C1,0.85
FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1,3.6
NC(=O)NNC(=O)c1ccccc1,-0.5
c1c(OC)cc(Cl)c(Nc2ccccc2CC(=O)O)c1Cl,4.44
CC1=CC(O)=C(C=C1SC1=C(C)C=C(O)C(=C1)C(C)(C)C)C(C)(C)C,5.73
COc1ccccc1Br,2.86
O=P(N1CC1)(N2CC2)NC(=O)c3cc(Br)ccc3,1.43
CCC(C)C(NC(=O)C(NC(C)=O)C(C)CC)C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(N)=O,-0.99
OC(=O)CSc1nc(C(C)(C)C)nn1C(=O)N(C)C,1.62
CN(C(=O)N[C@@H](C=O)[C@H]([C@H]([C@@H](CO)O)O)O)N=O,-0.89
COC1=CC=C(C2=NC3=CN=CC=C3N2)C(OC)=C1,2.56
CC(C)CC(NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C([NH3+])CC1=CNC2=CC=CC=C12)C([O-])=O,0.36
CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1,3.475
CCOCc1ccccc1NC(=O)OCCN2CCCCC2,2.72
C1CCCCC1CC(=O)NCC,2.28
C1CCC(CC1)NCC(C2=CC=CC=C2)O.Cl,-0.11
OCC1OC(OC2CCCCC2)C(O)C(O)C1O,-0.63
[F:1][C:2]([F:3])([F:4])[C@H:5]([Cl:6])[Br:7],2.3
CCCC\C(=C\C(=O)NC(C)CC)C1=CC=CC=C1,4.07
CCC(C)COC(C)=O,2.29
C(C1(C2[C@@H]([C@H](C1([C@@H]([C@H]2Cl)Cl)C(Cl)Cl)Cl)Cl)CCl)Cl,5.57
CC(=O)Nc1c(F)cc(Cl)c(C(F)(F)F)c1,3.02
COC1=CC=C2CC3NCCC45C(OC1=C24)C(O)C=CC35,0.69
ClC1=CC=C(\C=N\OCCC2=NN=C(O2)C2=CC=CC=C2)C=C1,3.01
[NH2:1][CH:1]1[N:1]=[CH:1][N:1]=[N:1]1,-0.86
CCC(C)C(NC(=O)C([NH3+])CC(C)C)C(=O)NC(C(C)O)C([O-])=O,-2.14
O=C1N(C)C(=O)NC(=O)C1(C(C)CC)CC(Br)=C,2.43
CN(C)C1=CC=C(\C=N\NC(N)=N)C=C1,0.28
CCOc3cc2ncnc(Nc1ccc(F)cc1)c2cc3OCC,3.73
c1ccccc1CC(CS(=O)(=O)C(C)(C)C)C(=O)NC(CC2=CN=CN2)C(=O)NC(CC3CCCCC3)C(O)C(O)C4CC4,2.75
OC(C1CC1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,5.5
CN1C(CC#N)=NN=C1SCC1=C(C)C(C)=C(C)C(C)=C1C,4.14
C1=CC(=CC=C1CC2=NC3=C(N2)C=C(C=C3)Cl)N,3.2
N\C(=N/O)C1=CC=CC(CN2[C@H](CCC3=CC=CC=C3)[C@@H](O)[C@@H](CC3=CC=CC=C3)N(CC3=CC(=CC=C3)C(=N)NO)C2=O)=C1,-3.9120231
CC(C)Oc1c([s]c(Br)c1Br)C(=O)Nc1[n][n][nH][n]1,1.85
Clc1cc(Oc2ccccc2)c(Cl)cc1,5.13
CCC(C)(O)C#C,1.1
NCCCc1cccc[n]1,0.49
CNc1nc(Cl)c(SC)c(n1)N2CCN(C)CC2,2.99
NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=C(Cl)C=N1,1.82
[Na+].[Na+].NC1=CC=C(NC(=O)C2=CC=C(\C=C\C3=C(C=C(NC(=O)C4=CC=C(NC(=O)C5=CC=C(N)C=C5)C=C4)C=C3)S([O-])(=O)=O)C(=C2)S([O-])(=O)=O)C=C1,-2.49
CC(C)(C)NC[C@@H](O)COC1=CC=CC2=C1C[C@H](O)[C@@H](O)C2,0.85
CCC(=O)OC(C(C(C)CN(C)C)C1=CC=CC=C1)C1=CC=CC=C1,4.18
C\C=C/C,2.31
CCC(=O)C1=CC2=C(SC3=CC=CC=C3N2CC(C)N(C)C)C=C1,4.79
ClC1=CC=CC(=C1Cl)C1=C(Cl)C=CC=C1Cl,5.53
O=C(C(O)(C(C(C(C(C(C(=CC(=O)C1)C2)(C1)C)C3O)C2)C4)(C3)C)C4)COC(=O)CCCC,3.62
CC(C)(C)NC(O)=O,0.48
ON=Cc1nccn1COCCC#C,0.67
OCCOCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1,3.55
CSC1=NN=C(C(C)C)C(=O)N1N,1.01
NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O,2.43
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
[O-][N+](=O)c1ccc(cc1)Nc1ccccc1,3.74
C=CC=C,1.99
C[C@@H](CCC1=CC=CC=C1)NC(=O)C(=O)NC[C@@H]1COC2=CC=CC=C2O1,4.8
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
CCOP(=S)(OC(Cl)C(Cl)(Cl)Cl)OCC,4.59
CC1=CC=C(CN2CCN\C2=C/N(=O)=O)C=N1,-0.59
CCCCNCc1ccccc1,2.59
[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
O=C1C(c2ccccc2)C(=O)NC1=O,2.26
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
ClC1=CC=C(C=C1)C(=O)NCCC1=CC=CC=C1,3.71
COC(C)(C)CCCC(C)C\C=C\C(\C)=C/C(=O)OC(C)C,5.5
CC(=O)Nc1c(F)cc(Cl)c(OCC=C)c1,2.76
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
NC(=N)C1=CC=CC=C1,0.65
Nc1[n]c([n]c(N)[n]1)-c1cc(ccc1)SC(F)(F)F,3.2
OC(=O)CCCCON=C(c1ccccc1)c2ccncn2,2.27
CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C1CC[C@]2(O)C(=O)CO,1.61
CN(C)CCOC(=O)c1ccc(cc1)C(F)(F)F,2.88
CC(=C)[C@H]1Cc2c3O[C@@H]4COc5cc(OC)c(cc5[C@@H]4C(=O)c3ccc2O1)OC,4.1
[Cl-].CC[N+](CC)(CC)CC,-3.15
c1cc(C(=O)OC)ccc1N=NN(C)C,3.22
CCOC(=O)N(C)SN(C)C(=O)O\N=C(/C)SC,1.9
N1=CNC=C1CCSC2=NC=C(c3ccccc3)N2,2.62
S=C1C=CSS1,1.58
COc1cc(ccc1)Nc1ccccc1C(O)=O,4.31
CS(=O)(=O)CC(=O)\C=N\O,-0.69
C1=CC=C2C(=C1)C=CC3=NN(N=C32)C4=CC=C(C=C4)/C=C/C5=CC=CC=C5S(=O)(=O)[O-].[Na+],1.8
CCOC(=O)C(=C(C(=O)OCC)C(=O)OCC)C(=O)OCC,2.63
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
C1=CC(N)=NC(=O)N1C2C(O)C(O)C(CCl)O2,-1.05
c1c(Cl)cc2C(c3ccc(OC)cc3)=NCC(=O)N(C)c2c1,3.15
CCC(C)C(NC(=O)CNC(=O)C1CCCN1C(=O)C(N)Cc2ccc(O)cc2)C(O)=O,-1.65
Clc1ccc(cc1)Oc1ccccc1Cl,5.03
CCc1cccc2nc(N)nc(N)c12,1.69
CCCCNC(=O)N1C(O)CN(C)C1=O,1.38
C(CNC1=NC2=C(N=CC=C2)N2C=CC=C12)CN1CCN(CCCNC2=NC3=C(N=CC=C3)N3C=CC=C23)CC1,5.05
Cc3cc1c(ccc2c(C)cc(=O)n(C)c12)o3,3.08
Cc1cccc(CC)c1N(COC(C)C)C(=O)CCl,3.5
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
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O)OC,2.72
CCNc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1,1.98
CC1C(=O)c2ccccc2OC=1C,2.31
COC(=O)\C=C\OC1=CC=CC=C1,2.68
N(=O)(=O)C=Cc1ccc(N(C)C)cc1,2.67
C[n+]1ccc(cc1)-c1cc[n+](C)cc1,-4.359999999999999
CO\N=C\NC1=CC(Cl)=C(OCC#C)C(OCC#C)=C1,2.3
[O-][N+](=O)c1c[n]c([s]1)N1CCNC1=S,1.7
Nc1[n]c(N)[n]c2c1[n]c[n]2[C@H]1C=C[C@@H](CO)O1,-0.48
NC(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NC(Cc2ccccc2)C(O)=O,-1.51
CC(C)N1C(=O)NC(=NC1=O)N(CC(C)(C)C)C(C)=O,1.78
[H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C,1.4
C1=C(F)C(=O)NC(=O)N1C(=O)OCc2ccccc2,1.18
CN(C)C=NC1=NC(=O)N(C=C1)[C@H]2C[C@@H]([C@H](O2)CO)O,-1.54
c1cc2cc(OC)ccc2cc1C(C)C(=O)Oc3ccccc3,5.17
O=C1C=CC=CC=C1,0.26
CNC(=O)NCCSCC1=C(C)N=CN1,-0.06
C1C(C(=O)O)C2=CC=C(C(=O)c3c(Cl)cc(Cl)cc3)N2C1,3.56
CC(C)N1C(=O)NC(=NC1=O)N(C)C(C)=O,0.06
CCO[P+](=O)C,-0.6
NC1=NC(I)=C2N=CN(C3CCC(CO)O3)C2=N1,0.52
Clc1cc(Oc2ccccc2)c(Cl)cc1Cl,5.51
CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC,2.1
COC1=CC(=CC(OC)=C1OC)C(=O)\C=C\N1CC=CC1,1.77
Cn2c1CNCCc1c3cc(ccc23)N(=O)=O,2.07
c1ccccc1N(C(=O)C(C)Cl)CC(=O)Nc2ccccc2,3.02
CC(=O)Oc1ccc(CC)cc1,2.56
ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1,4.7
S1C(CC)=CN=C1c2ccc(C(C)C(=O)O)cc2Cl,4.39
Nc4ccc(CNC(=O)C1CCCN1C(=O)C(Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc3ccccc3)cn4,3.68
COc2ccc1cc(ccc1c2)C(C)C(=O)OCCCOC(C)=O,3.3
[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
CC1=NNC(C(=O)NC2C3CC4CC(C3)CC2C4)=C1N(=O)=O,2.83
OCc1cccc2ccccc21,2.37
CC(C)C(N)C(=O)NC(C)=O,-0.61
FC1=CC=C(\C=N\NP(=O)(N2CC2)N2CC2)C=C1,0.45
O1C(CO)C(O)C(O)C(O)C1OCC,-2.28
OC(=O)c4cn(c1ccc(Cl)cc1Cl)c3cc(N2CCNCC2)c(F)cc3c4=O,0.15
[NH2:1][C:1]1=[N:1][N:1]=[CH:1][NH:1]1,-0.86
CCC\C(=N/OCC)C1=C(O)CC(C)(OC1=O)C(\C)=C\C,3.4
OCCCNC1=NC=NC2=C1N=CN2,0.11
c1c(Cl)cc(CN(C)N=O)cc1,1.46
CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(C)=O)C(N)=O,-0.92
Oc1ccc(F)cc1N(=O)=O,1.88
[O-][N+](=O)c1cc2ccccc2cc1,3.24
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)CNC(=O)C,-1.56
c1ccccc1Oc2cc(C(=O)N(C)CCCC)ccc2,3.89
CN(C)CCOC(=O)c1ccc(cc1)C(C)(C)C,3.94
CC(C)NCC(O)c1ccc(cc1)N(=O)=O,1.28
CCCCCCC1CCC(=O)O1,2.72
CCOC(=O)C(=N\NC1=CC=C(C=C1S(C)(=O)=O)[N+]([O-])=O)\C#N,3.21
COC1=CC=C(C=C1)N1C(=O)CC2=CC=CC=C2C1=O,2.56
[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
NC(=O)CN1CCCC1=O,-1.54
Cc1c[n]cc(N)[n]1,0.35
NC1=NC(=O)C2=C(N1)N(C=N2)C1OC(CO)C=C1,-1.21
c1c(N(C)C)cccc1OCC2CN=C(N)O2,1.4
N#Cc1ccc(cc1)C#N,0.93
NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1,0.35
CC(C)CNC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,3.01
CC(C)CC(N)C(=O)NC(CO)C(=O)NC(CC(C)C)C(O)=O,-2.35
CC(=O)Oc1ccccc1C(=O)OCC(=O)N(C)C,0.38
[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
CCCCOc1ccc[n][n]1,1.8
O=Cc1cc(ccc1)C(F)(F)F,2.47
O=C(Nc1cc(Cl)c(Cl)cc1)c1ccccc1,4.42
CN2CC(O)N(C(=O)NC1CCCCC1)C2=O,1.87
OCCOc1ccccc1Cl,1.81
O=C1C(C)=C(C)C(=O)N1COC(=O)C,0.65
CCOP(=S)(O/N=C(\C#N)/c1ccccc1)OCC,4.39
CC1=CC(=CC(C)=C1CC1=NCCN1)C(C)(C)C,3.2
CCON1C(=O)C2(CCCC2)CC1=O,1.26
CC(=O)OCC1=C(N2C(SC1)C(NC(=O)CC#N)C2=O)C(O)=O,-0.45
CCN(CC)C1=CC=C(C=O)C=C1,2.72
CC(=O)Nc1ccc(NN=C(C#N)C#N)cc1,1.81
o1cccc1COCC(=O)N,-0.11
CC(CO)CNC1=NC=NC2=C1N=CN2,0.61
[O-][N+](=O)c1cc(Cl)cc(Cl)c1,3.11
Br\C=C\C1=CC=C(O1)N(=O)=O,2.45
N(N=O)(CCCl)C(=O)NC1C(O)CCCC1O,0.16
CC(C)OCCCNC(=O)C(=O)NCC1=CC=C(C=C1)C(C)C,4.57
n1c(N)nc(N)c(Cc2cc(N(C)C)c(OC)c(N(C)C)c2)c1,2.05
COc1ccccc1NS(=O)(=O)c1ccc(N)cc1,1.56
Cc1cc(Br)cc(c1O)C(=O)NC1CC1,3.8
Cc1ccccc1C=O,2.26
CN(C)\N=N\C1=CC=CC(=C1)C(N)=O,1.3
CC1=NC(=CS1)C#CC1=CC=CN=C1,2.1
CO[C@H]1CC2=C(C=C(C=C2O[C@@H]1C3=CC(=C(C=C3)O)O)O)O,1.0
OC(=O)c1cc2c(cc1)Oc1ccccc1C2=O,3.12
[H][C@@]12CC[C@H](OC(=O)CCCCCC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C,3.58
c1ccccc1N(S(=O)(=O)C)S(=O)(=O)C,0.62
CN(C)C(=O)Nc1cc(CCCC)ccc1,3.23
OP(O)(=O)c1ccccc1,0.54
ClC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1,2.18
CNC(=O)Oc1ccccc1SCCCC,2.98
Cc1cc2[n]cccc2cc1,2.47
c1cc2C(O)C(O)C3CCCCC3c2cc1,2.266666666666667
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CCl)O)O)N,-0.06
C1CN(C)CCC1(C(=O)CC)c2cc(OC(=O)OCCCC)ccc2,2.42
COC(=O)C(=C/C1=CC=C(O1)SC)\C#N,2.61
CC(C)CC(C)CO,2.19
CC(=O)OC1=CC=CC=C1C(=O)NC1=NC=C(S1)[N+]([O-])=O,1.63
CC(C)=CCNC1=NC=NC2=C1NC=N2,2.2
CC(=O)Nc1c(cccc1[N+]([O-])=O)[N+]([O-])=O,0.56
O=C(Cc1ccccc1)Nc1cccc(F)c1,3.1
c1cc(N(=O)(=O))oc1C=CC(=O)OCCCC,2.83
[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
CC(=O)Nc1cc(C)c(Br)c(C)c1,3.28
c1ccccc1C(=O)OCCOC(=O)C,1.85
CC(SC)=NOC(=O)N(C)SN(C)C(=O)c1cc(Cl)ccc1,2.7
CC[C@@H]([C@@H](CC1=CN=CN1C)COC(=O)C2=CC=CC=C2)C(=O)OCC3=CC=CC=C3,4.37
O=C1C(N2CC2)=C(Cl)C(=O)C(N3CC3)=C1C,1.2
CCBr,1.61
CC(C)CCO[N+]([O-])=O,2.84
CNCC(C)C1=CC=CC=C1,2.28
c1ccc2nnn(CCCCCO)c2c1,1.51
C(F)(F)(F)S(=O)(=O)Nc1cc(Br)ccc1,3.82
CN(C)C(=O)c1cc[s]c1,0.55
OCC1OC(CC1O)N1C=C(C(=O)NC1=O)C(F)(F)F,-0.46
OC1=C2NC(=O)SC2=C(CCNCCNS(=O)(=O)CCOCCCC2=CC=CC=C2)C=C1,2.22
NS(=O)(=O)C1=NN2\C(SN=C2S1)=N\C1=CC=C(O)C=C1,1.89
N#Cc2cccc(Cc1ncccn1)c2,1.46
CC(=C)C(=O)OC,1.33
CN1C(C(Br)C(Cl)=C1Cl)C1=C(Br)C(Br)=C(Cl)N1C,6.5
CN(C)C(N(C)C)=S(I)c1ccc(OC)cc1N(=O)=O,-0.22
COc1ccc(cc1)C3Cc2cc(ccc2N(CCN(C)C)C(=O)C3CC(C)=O)C(F)(F)F,4.7
[Cl-].CC(=O)C[N+]1=C(\C=N\O)N(CC2=CC=CC=C2)C=C1,-1.26
O=C(CCl)Nc1ccccc1,1.63
c1ccccc1C(=O)OCC(=O)N2C(C(=O)OC)CCC2,1.42
c1ccccc1S(=O)(=O)NC(=O)N(CC)CC,0.99
c1cc2N(CCO)C(=O)CN(=O)=C(c3ccccc3)c2cc1Cl,0.82
COC(=O)C1=CC=CC(NC(=O)CCN2C(=O)C3=CC=CC=C3C2=O)=C1,3.39
OCC1OC(C(O)C1O)n3ccc(N=CN2CCOCC2)nc3=O,-1.66
CC(C)C(NC(=O)C(CC1=CNC=N1)NC(=O)C(CC1=CNC2=CC=CC=C12)NC(C)=O)C(N)=O,0.31
[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
Oc1cc(O)c(cc1)C1Oc2cc(O)cc(O)c2C(=O)C=1O,1.54
c1ccccc1-c1ccc[nH]1,2.76
N1c2cc(N(=O)=O)ccc2N=C1,1.5
c1c(O)c(O)ccc1CC(N)C(=O)OCC,0.28
CC(C)NNC(=O)CCOC1=CC(Cl)=CC=C1,2.18
OCCN(CCO)N=O,-1.51
[I-].CCCCCCCCCCCCCCCC[n+]1ccc(C)cc1C,3.9
C1=CC2=NN(CCC(=O)OCC)N=C2C=C1,2.12
c1c(C(F)(F)F)cc(N(=O)=O)cc1S(=O)(=O)NC(=O)C(CC)CC,3.57
C1=C([C@H]([C@H]([C@@H]([C@H]1Cl)Cl)Cl)Cl)Cl,3.8
c1ccccc1C=NNC(=O)c2ccccc2,2.56
Nc1ccc(cc1)C(c1ccc(N)cc1)=C1C=CC(=N)C=C1,-0.21
C1=CC=C(C=C1)CCN=C(N)N=C(N)N,-0.83
ClC1=CC=CC=C1CNC1=NC=NC2=C1N=CN2,2.76
NC(=O)COC1=CC=CC=C1CC1=NC(N)=CC(N)=N1,-0.34
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
CC(=O)c1ccco1,0.52
CN1C(=O)N(C)C(=O)C(=O)C1=O,-0.6
c1cc(CCCO)ccc1S(=O)(=O)N,0.17
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
c1cc(Cl)ccc1Oc2c(Cl)c(Cl)cc(Cl)c2,6.109999999999999
CCOC(=O)c1c[n]c[n]c1,0.52
c1cccc(O)c1C=NNC(=O)c2ccc(C(C)(C)C)cc2,4.73
[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
CCC(C)NC(=O)\C=C(/C)C1=CC=CC=C1,2.88
CCOC(=O)NC,0.34
CCCCCCCCCCCCCCCCCC(O)=O,8.23
CNC(=O)c1ccccc1/N=N/N(C)C,1.83
CN(C)c1ccc(cc1)C(N)=O,1.14
C[C@]12CC(O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO,1.94
C1=C(ON=[N+]1CC(=O)O)[O-],-1.66
CC1CNC(NC2=NC=C(S2)[N+]([O-])=O)=N1,1.82
Brc1cc(N(=O)=O)cc(N(=O)=O)c1N=Nc2c(NC(=O)C)c(N(CCOC(=O)C)CCOC(=O)C)cc(OC)c2,4.44
[CH3:1][CH:2]([CH3:3])[CH2:4][C@H:5]([NH:6][C:7](=[O:8])[C@H:9]([CH2:10][C:11]1=[CH:16][CH:15]=[CH:14][CH:13]=[CH:12]1)[NH:17][C:18](=[O:19])[C@@H:20]([NH2:21])[CH:22]([CH3:23])[CH3:24])[C:25](=[O:26])[NH:27][C@H:28]([C@H:29]([CH3:30])[OH:31])[C:32]([OH:33])=[O:34],-1.32
O=C(c1cccc[n]1)c1ccccc1,1.88
Oc1c(Br)oc(CCl)cc1=O,1.08
CC1(O)CCC2C3CCC4CC(=O)CCC4(C)C3(F)C(O)CC12C,2.38
O=S(=O)(c1cc2ccc[n]c2cc1)c1ccccc1,2.57
COC(=O)c1ccccc1N=NN(C)C,2.51
NC1=C(C#N)[C@H](C2=CC=CC=C2F)C2=C(C[C@H](CC2=O)C2=CC=CC=C2)O1,3.07
CCCCNCc1ccc(C)cc1,3.49
[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
Cc2ccc(OC(=O)CNC(=O)c1ccccc1)c(C)c2,3.4
C1=CC=C(C=C1)CCOC(=O)[C@H](CC2=CC(=C(C=C2)O)O)N,1.76
c1ccccc1C(=O)CC#N,0.97
COCCCNC(=O)Cn1cnc(n1)N(=O)=O,-0.49
[Cl:1][CH2:2][CH2:3][S:4](=[O:5])[CH2:6][CH2:7][Cl:8],-0.85
n5c2c(cc3c5c1c(c4c3cccc4)cccc1)cccc2,5.66
CCC(C)NC(=O)C(F)=CC1=CC=CC=C1,3.1
Clc1cc2Oc3ccccc3Oc2cc1,5.225
c1cc(N(=O)=O)ccc1S(=O)CC(=O)OC(C)C,1.64
CCc1[n]cc[n]c1CC,1.51
CN1CCN(C)[Pt]11OC(=O)CC(=O)O1,-2.15
CCNC1=CC(=CC=N1)C1=NNC(N)=N1,1.13
C1C=CC(Cl)C(Cl)C1Cl,2.84
c1cnccc1c2cnc(N(C)C)c(C#N)c2,2.13
CC(=O)OC(COC(C)=O)C[n]1cc[n]c1[N+]([O-])=O,-0.05
CCCCN1C(=O)NC(=O)C(=O)C1=O,0.81
NC(=O)Nc1cc(ccc1)C(F)(F)F,2.31
O=C(CCCN1CCN(CC1)c1cccc[n]1)c1ccc(F)cc1,3.3
CCN(CC)C(C)CCCC(=O)Nc1c(C)cccc1C,2.64
c1c(C)c(Cl)ccc1NC(=O)NC(=N)N,2.19
c1cc(S(=O)(=O)C)ccc1CP(=O)(O)OCC,-0.4
NS(=O)(=O)Cc1ccccc1,0.13
Clc1cccc(c1)N2CCN(CC2)CCn4nc3ccccc3n4,4.1
CCOc1ccc(NC(=O)OC(C)CCl)cc1OCC,2.97
NNC=O,-2.05
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
c1ccccc1C(=O)NCC(=O)Oc2ccc(OC)cc2,2.28
OCC1CCC(O1)N1C=NC2=C1N=CNC2=O,-1.205
CNC(C(C)C)C(=O)NC(C)=O,-0.35
OC(=O)CCSCCC(O)=O,0.19
CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1,5.89
CC1=C(N2[C@@H](SC1)[C@@H](NC(=O)[C@@H]([NH3+])C1=CC=CC=C1)C2=O)C([O-])=O,0.65
c1ccccc1C(=O)NCC(=O)Oc2ccc(F)cc2,2.46
n1c(SC(F)F)nc(NC)nc1NC,2.31
NC(CC1=CC(Br)=C(O)C=C1)C(O)=O,-0.72
C1CC(C)(OO2)OC3N(CC(C)C)C(=O)CC4C23C1C(C)CC4,3.66
CC1=C(C=CC(N)=C1)S(=O)(=O)NC1=CC=C(Cl)C=C1,2.73
[O-][N+](=O)c1ccccc1Br,2.52
CN1C(=O)NC(N)=C(C1=O)N(C)C=O,-2.03
CC(C)CC(NC(C)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(N)=O,-0.51
COc1ccc(cc1N)OC,1.2
CCN1CC(OC1=O)C(O)C(CC1CCCCC1)NC(=O)C(CC1=CNC=N1)NC(=O)C(CC(=O)N(C)CCOCOCCOC)CC1=CC=CC=C1,2.21
C1C(=O)N=C2C=CC(=CC2=C(N1O)C3=CC=CC=C3)Cl,1.49
C1CN2C(=O)C(C)=CN=C2CC1,0.12
CN1C(=O)[C@H](CC(=O)NC2=CC(C)=CC=C2)S\C1=N/C1=C(C)C=CC=C1C,4.75
C1=CN=CN1C(=O)OC(C(C)(C)C)COc2ccc(C#N)cc2,3.15
COC1=CC(OC)=C(Cl)C2=C1C(=O)C1(O2)C(C)CC(=O)C=C1OC,2.05
OC(=O)c1ccc(cc1)-c1ccccc1,3.75
Nc1[n]c[n]c2ccccc21,1.28
CCC1=CC=CC(CC)=C1N=C1NCCN1,2.48
NC(=O)c1ccc(Cl)cc1,1.53
CCCCCC(=O)NC1C(O)C(OC)C(CO)OC1OC,-0.2
CC(=O)c1cc2ccccc2[n]c1,1.76
O=n1c(c2ccc(Br)cc2)c(c3ccc(Br)cc3)ncc1,3.41
Cc1ccc(cc1)NC=O,1.61
CN1CCNC1=NC1=NC=C(S1)N(=O)=O,1.8
COC1=CC=C(CCNCC(O)COC2=CC=C(C=C2OC)C2=NC(C)=CN2)C=C1OC,1.89
CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C1CCC2(O)C(=O)COC(=O)CCC(O)=O,2.11
C1=CN(=O)=NC(=O)N1C2C(O)C(O)C(CO)O2,-2.43
[O:1]=[N:1](=[O:1])[C:1]1=[N:1][CH:1]=[N:1][CH2:1]1,-0.01
CSc2ccc4nc(cn4c2)c3ccc(cc3)N(C)C,4.4
[Br-].CC1CCOC1C[N+](C)(C)C,-1.8
COC1C(CC(=O)OC(C)CC2OC2\C=C/C(=O)C(C)CC(CC=O)C1OC1OC(C)C(O)C(C1O)N(C)C)OC(C)=O,0.3
C[Si](C)C1=CC=CC=C1,3.99
CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2,5.19
Cc1ccccc1N,1.383333333333333
C\C(=C\C1=CC=CC=C1)C(O)=O,2.6
C\C(=N/NC(=O)C1=CC=NC=C1)C1=NC=CN=C1,1.2
C1(C2C3)C2C(Br)C3C1,3.11
Cc1ccc(cc1)C(=O)COc1c(C(=O)c2ccc(Cl)c(C)c2Cl)c(C)[n][n]1C,4.69
FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1,5.78
COc1cc(ccc1O)C(O)=O,1.43
n1cc(C(=O)N)nc(OC)c1,0.13
CCCC1=CC=CC(CNC2=NC=NC3=C2N=CN3)=C1,3.53
OC(=O)CCCCC(O)=O,0.155
CCCCCCCCN(C)N=NC1=C(NC=N1)C(=O)N,3.22
C(=CC)C,2.3233333333333333
[Br-].CC1OCCC(C[N+](C)(C)C)O1,-2.33
CN(C)C(=O)Oc1ccc(C#N)cc1,1.21
ClC(Br)Br,2.2
CCN(CC)CCNC(=O)c1c(C)cccc1C,2.22
[Cl-].CN(C)CC[N+]1=C(\C=N\OCC2=CC=CC=C2)N(C)C=C1,-1.64
CON=C(c1ccco1)C(=O)N[C@H]1[C@H]2SCC(COC(N)=O)=C(C(O)=O)N2C1=O,-0.16
N#CCCCCl,0.56
N#Cc1ccc[nH]1,1.13
Nc1[n]c[n]c2[n]c([nH]c21)-c1ccccc1,2.31
C1=CC2=C(C=C1Cl)NC(=NS2(=O)=O)C(Cl)Cl,1.81
CCC1N=C2C=CC=C(C)N2C(=O)C=1C,1.87
CN(CC1=CC=CC=C1)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC3=CN(C4=CC=CC=C43)C(=O)OCC5=CC=CC=C5)NC(=O)CC6C(=O)N7C8CCC(C7C(=O)N6)CC8,5.66
Nc1nnnn1c2ccc(Cl)cc2Cl,1.62
c1c(C)c(OC(=O)C)ccc1OCCN(C)C,1.64
C1(C)(C)C2C(O)C=C(C1C2)C,3.16
c1ccccc1-c1[n]cc[s]1,2.77
CC1CCCCC1NC(=O)Nc1ccccc1,3.8
N#Cc1ccc2ccccc2[n]1,1.6
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)NC(NS(=O)(=O)c1cnccc1Nc2ccccc2C)=NC#N,1.67
CCCCCCCCCCCCCCCC[N+]1=CC(C)=C(C)C=C1,3.16
c1ccccc1C2=CCCCC2,4.53
[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
COP(=O)(Oc1cc(Cl)c(Br)cc1Cl)c2ccccc2,4.58
[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
[H]C(=N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])N1CCCCCC1,1.3
C[N+](C)(C)C1=CC=CC=C1,-2.74
COCC(=O)N([C@H](C)C(=O)OC)C1=C(C)C=CC=C1C,1.68
ClC1=CC(=C(Cl)C(Cl)=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl,6.994999999999999
CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCCNC(N)=N)NC(C)=O)C(N)=O,-0.03
CN(SN(C)C(=O)C1=CC=C(Cl)C=C1)C(=O)OC1=CC=CC2=C1OC(C)(C)C2,4.0
Cc3sc2cc1oc(=O)cc(C)c1cc2c3C,3.48
[I-].C[N+](C)(C)CC1=COC=C1,-2.4
C1C(=S)NCCCCC1,1.0
[Cl-].CCC(OC[N+]1=C(\C=N\O)N(C)C=C1)C(C)(C)C,-0.36
CCOC(=O)C1=CC=CC=C1OC,1.78
Clc1ccc(cc1)N3C(=O)C=C(N2CCOCC2)C3=O,2.3
[O-][N+](=O)c1cc(ccc1Cl)OCC(O)=O,1.85
COC(=O)C(=CC1=CC=C(Br)O1)C#N,2.41
O=C(O)C(O)(c(cccc1)c1)C,0.8
CCCC(=O)Nc1[nH][n]c(NC(=O)CCC)[n]1,0.79
c1ccccc1OCC(O)CNCCNC(=O)C(C)C,1.14
CCC(C)Nc1c(cc(cc1[N+]([O-])=O)C(C)(C)C)[N+]([O-])=O,4.930000000000001
s1c(C(#N))c(C)c(c2ccccc2)c1S(=O)C,3.36
CCCCCCCCCCCCCC[N+]1=CC(C)=C(C)C=C1,2.93
Oc1ccc(CO)cc1,0.25
NC1=Nc2n(cnc2C(=O)N1)C3OC(CO)CC3F,-1.18
[CH3:13][C@H:12]([CH2:14][N:15]1[CH2:16][C@H:17]([CH3:18])[O:19][C@@H:20]([CH3:21])[CH2:22]1)[CH2:11][C:10]1=[CH:1][CH:2]=[C:3]([CH:8]=[CH:9]1)[C:4]([CH3:5])([CH3:6])[CH3:7],4.93
FC1=CC=CC(CNC2=NC=NC3=C2N=CN3)=C1,2.31
Cc1[nH][n]cc1[N+]([O-])=O,1.02
Oc2ccc1OCN(CCON(=O)=O)C(=O)c1c2,1.63
CCCCCc1cc(O)c(O)cc1,3.11
c1cc2NC=CC(=O)c2cc1,0.58
OCc1cnc(C)c(O)c1C=NNC(=O)c2ccc(N(=O)=O)cc2,1.55
OC(=O)c1ccccc1-c1ccccc1C(O)=O,2.07
CN(C)C(=O)\C=C\C1=CC=C(O1)N(=O)=O,0.82
CC1CCC2C(C)(C)C3CC12CC(C(C)=O)=C3C,5.75
CCOC(=O)CCC(C)n1nnc2ccccc12,2.64
CCCCCCN(SN(C)C(=O)O\N=C(\C)SC)C(=O)C1=CC=CC=C1,4.2
N1C(=O)N(C(=O)Oc2ccccc2)C(=O)C(F)=C1,1.73
CCC(C)C(NC1=CC=C(C)C=C1)C(O)=O,-0.27
c1ccccc1c(c2)ccc(c2)COc3c4C5CC(=C)CCC5C(C)(C)Oc4cc(CCCCC)c3,11.29
CC(SC)=NOC(=O)N(C)SN(C)C(=O)OC(C)(C)C,2.8
[O-][N+](=O)c1cccc2ccccc21,3.19
CC(C)(C)n1ccnc1C=NO,0.85
CCC(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1,4.11
c1cc(N)ccc1S(=O)(=O)NC(=O)c2c(C)ccc(C)c2,2.19
CN1C(=O)CC(=O)NC1=O,-0.85
O=C(OCCCOC(=O)C=C)C=C,0.87
COC(=O)C1C(O)CCC2CN3CCC4=C(NC5=C4C=CC=C5)C3CC12,2.6366666666666667
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
c1ccc2N=C(C3C(C4)C=CC4C3)NS(=O)(=O)c2c1,2.06
CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12,5.1
OC(CNCCNC(=O)CC1=CC=CC=C1)COC\C=C\C1=CC=CC=C1,1.76
CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1,6.36
c1cc(I)ccc1OC2OC(CO)C(O)C(O)C2O,0.75
[NH2:19][CH2:18][CH2:17][CH2:16][CH2:15][C@@H:14]([NH:13][C@@H:9]([CH2:8][CH2:7][C:6]1=[CH:1][CH:2]=[CH:3][CH:4]=[CH:5]1)[C:10]([OH:12])=[O:11])[C:20](=[O:21])[N:22]1[CH2:23][CH2:24][CH2:25][C@H:26]1[C:27]([OH:29])=[O:28],1.11
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
NNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O,1.47
CNCC(O)=O,-2.78
c1cc(Cl)ccc1C2C(=O)N(CC(=O)CCN3CCCCC3)C(=O)C2,2.23
CCC\C(=N/OCC)C1C(=O)CC2(CCSCC2)OC1=O,2.9
CCCC1=NS(=O)(=O)C2=C(N1)C=C(C=C2)Cl,2.04
c1ccccc1Oc2cc(C(=O)N(C)CC)ccc2,2.98
CCCCOc1c(cc(CCN)cc1OC)OC,2.32
CC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C,4.42
CC(C)CC(NC(C)=O)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(N)=O,-1.525
ClC(=CN1C=CN=C1)C1=CC=C(Cl)C=C1Cl,4.07
C=CCBr,1.79
NC1=CC=C(C=C1)S(=O)(=O)NC1=C(Br)C=C(Br)C=N1,2.74
C#CCOc1cc(OC(=O)N2CCCC2)c(Cl)cc1Cl,3.82
CCC2OC(Cn1cncn1)(OC2C)c3ccc(Cl)cc3Cl,3.41
CCc1cc(C)cc(C)c1,4.55
CCOc1ccc(NC(=O)OC(C)CC#C)cc1OCC,2.86
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
CCN1C(=O)NC(=O)C(=O)C1=O,-0.32
CN(\N=C\C1=CC=C(F)C=C1)P(=O)(N1CC1)N1CC1,0.48
CC(C)(C)c1ccc(cc1)-c1[nH]c2ccc[n]c2[n]1,4.82
[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
CNc1cccc(c1)NC(=O)Cc1ccccc1,2.31
OC(c1ccccc1)(C(F)(F)F)C(F)(F)F,3.41
FC(F)(F)c1cc(ccc1)N1CCNCC1,2.43
O=C1NC(=O)C2=CC(=NN=C2N1)C1=CC=CC=C1,1.56
CCCOC1=CC=CC=C1CNC1=NC=NC2=C1N=CN2,3.27
OCC1OC(CC1O)N1C=CC(\N=C\N2CCOCC2)=NC1=O,-1.54
ClC1=CC(CNC2=C3N=CN=C3N=CN2)=CC=C1,2.89
CC(C)CC(N)C(=O)NC(CC(C)C)C(=O)NCC(O)=O,-4.91
Clc1c(Cl)c2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl,6.64
Clc1ccc(CN2CCNC2=NC#N)cn1,0.77
CC1CN2C(=O)C(C(=O)OCC)=CN=C2CC1,0.71
CC(C)(C)N(=O)=Cc1ccc(O)cc1,0.6
Oc1cc(cc2ccccc12)S(O)(=O)=O,-0.18
N\C(=N/O)C1=CC2=C(C=C1)N=C(N2)C1=NC=CC=C1,1.2
CCC(CN1C=NC2=C(N=CN=C21)N)O,0.14
OC(=O)COC1=CC=C(C=C1)\N=N\C1=CC=CC=C1,2.99
[Cl-].CCN1C=C[N+](COCC(C)CBr)=C1\C=N\O,-0.94
CCc1c[n]cc[n]1,0.69
CCC(C)NC(=O)C=C(Br)C1=CC=C(Cl)C=C1,3.9
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(C)(C)C1=CC=C(C=C1)C1=NC2=CC=CN=C2N1,4.82
CN(C)C,0.16
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
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
CNC(=O)Oc1c(Cl)cc(Cl)c(C)c1,3.0
CC(C)OC(=O)N(C)C,1.38
CC(C)Nc1[n]c(N)[n]c(Cl)[n]1,1.51
[I-].C[N+](C)(C)CC1=CC=CO1,-2.4
C1=CC2=NN(C3CCCC3)N=C2C=C1NC(=O)c4cc(Cl)c(Cl)cc4,5.32
CCC(C)C(N)C(=O)NC(C(C)CC)C(=O)NCC(=O)NC(Cc1ccccc1)C(O)=O,-0.99
CCOC(=O)C(C)(Cc1ccccc1)S(=O)(=O)c2ccc(cc2)N(=O)=O,3.4
CC1=CCCC2NC3=C(CCC3)C(=O)N12,1.2
CCOc1ccc(N)cc1,1.24
CCCOC(=O)N1c2ccc(C(=O)c3ccccc3)cc2N=C1NC(=O)OC,3.43
OC(=O)CCCCCON=C(c1ccnnc1)c2cccc(c2)C(F)(F)F,3.38
O(C(C=C)(CC1)C)C1C(O)(C)C,2.43
CCCc1ccccc1O,2.93
CCCN1C(=O)N(C=C(Br)C1=O)C1=CC=CC=C1C,2.82
C1=CN=CN1C(=S)OC(C(C)(C)C)COc2ccc(OCC)cc2,4.58
CC(OC1=CC=CC=C1)C(=O)NC1C2SC(C)(C)C(N2C1=O)C(O)=O,2.24
Cc1cc(ccc1N(C)C)OC(=O)NC,1.9
CCCCO[N+]([O-])=O,2.15
OCCCc1cccc[n]1,0.58
NC(CC)C,0.74
COC(=O)C1=C(OC2=NC(OC)=CC(OC)=N2)C=CC=C1\C(C)=N\OCC1=CC=CC=C1,4.01
CCCCc1ccc(cc1)N1C(N)=NC(N)=NC1(C)C,2.66
BrC1=CC=C(\C=N/S(=O)(=O)C2=CC=CS2)C=C1,2.14
FC(F)(F)F,1.18
C1C=CCCN1NC(=O)C2=CC=CS2,1.88
c1cc(N(=O)(=O))ccc1C(O)C(CO)NC(=O)C(CC)CC,1.71
c1ccccc1C(=O)OCCNC(=O)C(F)(F)F,2.25
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)(C(=O)OC)N2C=CN=C2[N+](=O)[O-])OC(=O)C,0.41
CN\C=N\C1=CC=C(C)C=C1C,2.92
CC(C)N(C(=O)COc1[n][n]c([s]1)C(F)(F)F)c1ccc(F)cc1,3.2
CC(C)OCCO,0.05
BrC1=CC(OC2=CC(Br)=C(Br)C=C2)=CC(Br)=C1Br,6.97
CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(C)=O)C(N)=O,-2.03
[O-][N+](=O)c1cc2cc[nH]c2cc1,2.53
[I-].C[N+](C)(C)CC1=CC=C(CCl)O1,-2.0
CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2nc(C)c(C)o2,0.46
COc1ccc(O)c(c1)C2=NC(CS2)C(O)=O,1.6
OC(=O)COc1cc(I)cc(F)c1,2.42
COc1ccccc1OCC(O)=O,0.98
CCN(CC)CCCC(C)NC(=O)c1ccc(cc1N(=O)=O)N(=O)=O,1.73
n1c(N)nc(N)c(Cc2cc(N(C)C)c(C)c(N(C)C)c2)c1,2.06
CN(C)\N=N\C1=CC=C(C=C1)C(F)(F)F,4.0
C=CCSCC1NS(=O)(=O)c2cc(c(Cl)cc2N1)S(N)(=O)=O,1.17
FC(F)(F)[C@@H]1C[C@H](NC2=CC(=NN12)C(=O)NC1=CC=CC(Cl)=C1)C1=CC=CC=C1,5.92
c3cc(C)ccc3O[Si]12OCCN(CCO2)CCO1,0.08
CC(=O)Nc1cc(ccc1)C(F)(F)F,2.56
ClC1=C(SC2=CC=CC=C12)C(=O)NC[C@@H]1CCCO1,3.56
CN(C)C1=C2SC(=S)N(C2=NC(C)=N1)C1=CC=CC=C1,3.62
CN(N=Nc1ccc(C)cc1)C(=O)OCOC(C)=O,3.28
[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
C[N+](C)(C)CC1=CC(=CC=C1)C(N)=O,-2.8
c1ccccc1C(=O)OCC(=O)N(C)CCO,0.58
COc1cc(Cl)c(Cl)c(Cl)c1,4.22
N#Cc1cc(ccc1)NC(=O)Cc1ccccc1,2.75
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
Oc1[n]c[n]c2c1[n]c[n]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,-2.1
Clc1ccc(Cl)cc1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,3.36
N1=NN(C)N=C1Oc(c2)ccc(c2)NC(=O)N(C)C,0.63
CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)C(=O)O)O)O)O)O)O,-1.77
COC1=NC(NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F)=NC(C)=N1,2.8
O=C1NC=NC2=C1C=NN2,-0.56
CCC1C(=O)NC(=O)NC1=O,-0.35
c1nc(O)c2cnn(C(=O)CCC)c2n1,0.85
Cc1c(Cl)cccc1NC(C)=O,1.82
CCCN(CCC)\C=N\C1=NC(=O)N(C=C1)C1CC(O)C(CO)O1,0.4
CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1,2.5
CC(C)CC(N)C(=O)NC(Cc1ccc(O)cc1)C(O)=O,-1.94
O=C(NC1CC1)C1=CC=C2S\C(=C/C3=CC=CC=C3)C(=O)NC2=C1,4.32
NC(=O)c1cccc[n]1,0.15
C1=CC(=CC=C1[N+](=O)[O-])[O-],-1.31
CSC(=S)N1CCCCC1,1.7
c1cc(Cl)ccc1NC(=O)NC(=N)N,1.78
COc1cc(ccc1)C(=O)NN,0.4
CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2,2.4
[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)C[C@H]1N2C(=O)[C@@](NC(=O)[C@@H]3CN(C)[C@H]4CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@]2(O)[C@H]2CCCN2C1=O)C(C)C,4.2
[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
O=C(CC)OC(Cc2ccccc2)(C(C)CN(C)C)c1ccccc1,4.275
CCC1=CC(=C2C=CC=CC=C12)S(=O)(=O)O[Na],-1.07
OC(=O)C(Cl)Cl,0.92
CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC.Cl,2.7
OCc1ccc(N)cc1,-0.22
Clc1cc(-c2cc(Cl)ccc2Cl)c(Cl)cc1,6.063333333333333
ClC1=CC=C(CNC2=NC=NC3=C2NC=N3)C=C1,2.9
N1N=C(C)C(N(=O)=O)=C1C(=O)NCCCCCCCCCC,4.48
CC(=O)NC(C)C(=O)NC(C(C)C)C(=O)N,-1.13
CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O,-1.6549999999999998
CC1=CC=C(CN=O)C=C1,2.4
CC(C)CC(C)NC1=CC=C(NC2=CC=CC=C2)C=C1,4.47
CC1=C(C(=NN1)C(=O)NCCC1=CC=CC=C1)N(=O)=O,1.82
c1cc(c2ccncc2)ccc1C(O)(c3ccc(OC)cc3)CN4C=NC=C4,3.55
CCCNC(=O)c1c[n]ccc1,0.66
NS(=O)(=O)c1ccc2N=CNS(=O)(=O)c2c1,-0.7
o1c(N(=O)(=O))ccc1C=Cc2noc(N)n2,1.3
n1c(N)nc(N)c(Cc2cc(OC)c(O)c(OC)c2)c1,0.37
Cc1ccc(cc1)N(CCO)CCO,1.09
ON=Cc1nnc(o1)c2ccccc2,2.03
CC(=O)Nc1ccc(Cl)cc1Cl,2.18
C[Si](C)(C)c1ccccc1,4.72
c1c(O)cc2C(N(CCC)CCC)CCOc2c1,3.17
C1=CC(=CC=C1/C=N/N=C(N)N)Cl,0.96
COc4cccc5C(=O)c3c(O)c2CC(O)(CC(OC1CC(C(O)C(C)O1)N(C)C)c2c(O)c3C(=O)c45)C(=O)CO,1.28
c1c(OC)cc2N=C(C)NS(=O)(=O)c2c1,0.56
CN1CCC(CC1)COC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=C(C=C4)Br)F)OC,5.0
CCCNC(=O)N1C(O)CN(C)C1=O,0.99
[I-].C[N+]1=CC=C(C=C1)C1=CC=CC=C1,-2.28
CCCCCCCC[N+]1=CC=CC=C1C,-0.77
CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N,1.065
COP(=O)(OC)O\C(C)=C/C(=O)OC(C)C1=CC=CC=C1,3.3
Cc1cc(ccc1)C1C(=O)c2ccccc2C1=O,3.46
CC(=O)c1cc2ccc3cccc4ccc(c1)c2c34,4.29
[Cl-].CC(C)CCOC[N+]1=C(\C=N\O)N(C)C=C1,-1.08
C[C@H]1C[C@@H]2[C@H]3C[C@@H](F)C4=CC(=O)C=CC4(C)[C@@H]3[C@H](O)C[C@@]2(C)[C@@H]1C(=O)CO,2.1
[Cl-].CN1C=C[N+](CC(C)=O)=C1\C=N\O,-2.7
Cc1[n]cc[n]c1CC,1.07
CC1=CC[C@H]2CC1C2(C)C,4.83
C[N+](C)(C)[N-]C(=O)C1=CC=C(Br)C=C1,0.97
CCCCCCCl,3.6205
CCCCCC[N+]1=CC(C)=C(C)C=C1,-1.51
[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
Cc1cccc(CCC)c1,4.67
C1=CN(C=N1)[C@@H](C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1,4.77
CC(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)N,-0.79
[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O,2.0
[Cl-].N(C1=N[N+](=C(S1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1,2.84
COc1ccc(S(=O)(=O)CC)cc1C(=O)NCC2CN(CC)CC2,1.31
CC(C)(C)C(O)/C(=C\c1ccc(Cl)cc1Cl)/[n]1c[n]c[n]1,4.3
NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=C(Cl)C(Cl)=C1,2.66
IC1=C(N=CN1CC(=O)NC1=CN=CC=C1)N(=O)=O,0.47
[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
FC(F)(F)C1=CC(=CC=C1)N1C(=S)S\C(=C/C2=CSC=C2)C1=O,5.8
Nc1cc(O)c(cc1)C(=O)Oc1cc(N)ccc1,2.08
N[C@@H](CC1=CC(Br)=C(O)C(Br)=C1)C(O)=O,0.05
CCC=CCC=CCC=CCCCCCCCC(O)=O,6.46
CCSC(=O)N1CCCCCC1,3.21
c1cccc2c3ccc[n]c3ccc21,3.34
CC(=O)Oc1cc(Cl)ccc1,2.32
[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
C[C@H](N1C=C(C=N1)[N+]([O-])=O)C1=NN2C=NC3=C(C=NN3C3=CC=CC=C3)C2=N1,3.73
CC(C)(C)[N+](\[O-])=C\C1=CC=C(C=C1)[N+]([O-])=O,1.4
C[C@H]1[C@@H]([C@H]([C@H]([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)O,-0.48
[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
NC1=C2N=CN(C3CC(N=[N+]=N)C(CO)O3)C2=NC=N1,0.35
OC(=O)Cc1cc(Cl)c(OCCCc2ccccc2)cc1,3.9
CCNC1=NC(=O)N=C(NC(C)(C)C)N1,3.53
CCCC(NC)C1=CN=CC=C1,0.91
[O-][N+](=O)c1c2ccccc2cc2ccccc21,4.78
CN(C)C(N(C)C)=S(I)c1cc(OCC)ccc1,-0.1
CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCOCC1,0.9
[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
OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO,-3.1
Cc1ccccc1NC(C)=O,0.85
CN(OC)C(=O)Nc1ccc(cc1)N(CC)CC,2.33
CC(C)C1=CC(OP(=O)(OC2=CC=CC=C2)OC2=CC=CC=C2)=CC(=C1)C1=CC=CC=C1,6.08
CC(C)NCC(O)c1ccc(cc1)NS(C)(=O)=O,0.24
CNC(=O)Oc1cc(C)ccc1C(C)(C)C,3.14
CC(C)C(O)C(C)C,2.31
NC1=NN=C(N)N1,-1.61
CCCCCCOCCO,1.86
C1[C@H](CN[C@@H]1C(=O)O)O,-3.17
COc1ccc(cc1)C3Cc2c(cccc2C(F)(F)F)N(CCN(C)C)C(=O)C3CC=C,6.6
COCCC1=CNC(=N1)C1=CC=C(OCC(O)CNCCC2=CC=C(OC)C(OC)=C2)C=C1,2.06
NC(=O)OCCCCCCC,2.36
NC1Nc2c([n]c[n]2[C@H]2CC[C@@H](CO)O2)C(=O)N=1,-1.01
c1ccccc1C(CC)CCCCCCCCCC,8.65
OC(=O)\C=C\C=C\C1=CC=CC=C1,3.15
O=n1c(C)c(Cl)nc(C)c1Cl,1.08
Oc1c(NC(=O)c2occc2)ccc(C)c1,2.84
CC(N)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(O)=O,0.26
C[N+]1=C(N(C=C1)COCC2CCCCC2)/C=N/O.[Cl-],-0.12
CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1,1.8
O=C1N(CCON(=O)=O)COc2ccc(cc12)N(=O)=O,1.66
CNC=C2c1cccc(O)c1C(=O)c3c(O)cccc23,3.55
CC1=CC2=C(C=CC3=C2C=CC=C3)C2=C1C=CC=C2,6.313
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]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)OC)O,1.75
N(C1=CC=CC=C1)C1=CC=C(NC2=CC=CC=C2)C=C1,4.93
CCCC1CC(N(C)C1)C(=O)NC(C(C)Cl)C1OC(SC)C(O)C(O)C1O,2.16
[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
CNC(=O)O\N=C1/SCSC1(C)C,1.31
O1C2C3(O)C(C)=CC(OC(=O)C)C3C(O)(CCl)CC(OC(=O)C(C)=CC)C2C(=C)C1=O,1.42
NNC(=O)c1cccc(O)c1,-0.08
CCCC[C@H](CC)COC(=O)C1=C(C=CC=C1)C(=O)OC[C@@H](CC)CCCC,7.6
CC(C)C(NC(=O)C(N)Cc1ccccc1)C(=O)NC(C)C(O)=O,-2.19
NC(=O)NCc1ccccc1,0.73
COC1=C(C=CC(=C1)C[C@@H](C(=O)O)N)O,-2.54
COCCNC1=C2N=CN=C2N=CN1,0.42
CC(=O)Nc1ccc(F)cc1F,1.5
CC(N(C(=O)C1=CC(Cl)=C(F)C=C1)C1=CC=CC=C1)C(O)=O,2.9
COC12C3NC3CN1C1=C(C2COC(N)=O)C(=O)C(NC2=NC(C)=C(C)S2)=C(C)C1=O,1.29
c1ccccc1CSC2=CN=NN2,2.65
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
C1=CN=CN1C(=O)OC(C(C)(C)C)COc2ccc(F)cc2,3.68
CCCNCC(C)C,2.07
COC1C(O)CC(=O)OC(C)CC=CC=CC(=O)C(C)CC(CC=O)C1OC3OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(C3O)N(C)C,1.86
CC(C)(N)C(O)=O,-2.53
Cc3nc2c1OC(CCc1c(cn2c3C)C(=O)NC4CCC4)c5ccccc5,4.5
CSCCC(NC(=O)C(N)Cc1ccccc1)C(O)=O,-1.59
O=C(N(c(c(C1(C(N(C2)CC(C3C4C5OC6)C6)C3)C2)cc(OC)c7OC)c7)C14)C5,0.84
C1C\C=C/CC\C=C/1,3.16
NC1=CC=CC2=C1C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC34,0.54
[O-][N+](=O)C1=CC=C(O1)C1CNC(=S)N1,0.98
c1cc(OC)ccc1C(=O)N(N=CC)c2ccccc2,3.18
O[C@@H]1[C@@H](CCC2=CC=CC=C2)N(CC2=CC3=C(NN=C3)C=C2)C(=O)N(CC2=CC3=C(NN=C3)C=C2)[C@@H]1CC1=CC=CC=C1,-3.9120231
CCOC(=O)C(=N/NC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)\C#N,4.14
CNC(=S)NCCCCC1=CNC=N1,0.39
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
n1c(N)nc(N)c(Cc2cc(OCC)c(C(=O)CS(=O)(=O)C)c(OCC)c2)c1,0.79
CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCC(O)=O,4.39
CC(C)(C)C(=O)Nc1cc(Cl)c(Cl)cc1,3.88
n1c(N)n(=O)c(N)cc1N(CC)CC,1.16
C\C(=N/O)C1=CC=CS1,1.81
CCNC1=NC(=O)N=C(N)N1,1.08
C[N+](C)(CCCCS([O-])(=O)=O)CCC1=CC=CC=C1,-2.06
CCCCC1C(=O)NC(=O)NC1=O,0.77
c1ccccc1C(CCCC)CCCCCCC,8.01
C1C2C(=O)N(C(C)C(=O)CCN(C)C)C(=O)C2CC=C1,0.77
O1C(CO)CC(F)C1N2C(=O)N=C(N)C(Cl)=C2,-0.46
CC1=CC(=C(C=C1)Cl)NC2=NCCN2,1.83
FC(F)(F)C(F)(F)F,2.0
[Br-].C[N+](C)(C)CC1=CC=CC(=C1)C#N,-3.05
C1[C@@H]([C@@H]1N)C2=CC=CC=C2,1.49
OCC1CCC(O1)N1C=CC(=O)NC1=O,-1.0
Clc1cc(Oc2cc(Cl)c(Cl)cc2Cl)c(Cl)cc1,6.22
C1CCN2CCCC2=N1,-0.17
Cc1c[n]cc([n]1)C(N)=O,-0.13
[Cl-].CC(CCCCl)OC[N+]1=C(\C=N\O)N(C)C=C1,-1.23
CCC(NC(=O)NN=O)NC(=O)NN=O,-0.3
c1cc(Cl)ccc1Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,6.95
CCOc1cccc(c1)C(=O)NP(=O)(N2CC2)N3CC3,1.24
Clc1ccc(Cl)c(-c2ccc(Cl)c(Cl)c2Cl)c1Cl,6.8100000000000005
[H][C@]1(CC(=O)C2=C(O1)C=C(O)C=C2O)C1=CC=C(O)C=C1,2.52
CC(C)NC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,2.43
C[S@](=O)C1=CC=CC=C1,0.55
CNC(=O)Oc1ccccc1CCC,2.4
O=S(=O)(\C=C\C=C\SC1=CC=CC=C1)C1=CC=CC=C1,4.03
c1cc(C)c2nccn(=O)c2c1,1.2
COC1=CC=CC(CNC2=NC=NC3=C2N=CN3)=C1,2.1
C=CCS(=O)(=O)c1cc(OC)c(OC)c(OC)c1,1.34
CC1=CC=NC2=C1N=C(CC1=NC3=C(N1)C=C(C=C3)C(\N)=N\O)N2,1.0
C1=CC(=C(C=C1Cl)F)C(=O)O,2.28
N(=O)(=O)c1ccccc1S(=O)CC(=O)OC(C)C,1.59
S=C=NC1=CC=C(\C=C\C2=CC=CC=C2)C=C1,5.85
CN1C2=C(NC1=O)N(C)C(=O)NC2=O,-1.33
Nc1ccc(cc1Cl)-c1cc(Cl)c(N)cc1,3.51
COC(=O)C=CCn1ccnc1N(=O)=O,0.32
CC(C)(C)NC(=O)NN,-0.81
CCC(C)C(N)C(O)=O,-1.72
CCC(C)C(NC(=O)C(NC(=O)C([NH3+])CC(C)C)C(C)O)C([O-])=O,-2.3
CN(N=O)C(=O)NCCCC(NC(=O)C)C(=O)NCc1ccccc1,0.98
C[C@@H]1CC[C@H](O1)C,1.34
Nc1ccc(cc1)S(=O)(=O)c1ccccc1N,1.56
Nc1cc(N)c(cc1)S(O)(=O)=O,-4.65
c1nc2C(=O)NC(N)=Nc2n1C3OC(CO)C(O)C3O,-1.9
OCC1=CC=CC(CN2[C@H](CC3=CC=CC=C3)[C@H](O)[C@@H]([C@@H](Br)CC3=CC=CC=C3)N(CC3=CC(CO)=CC=C3)C2=O)=C1,2.3978953
CCN(CC)N=NC1N=CN=C1C(N)=O,0.78
CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C,3.28
CCOc2cccc(COC(=O)C1C(C=C(C)C(=O)OC)C1(C)C)c2,4.78
Oc1cc(C(C)(C)CCCCCC)ccc1C2CC(O)CCC2CCCO,6.13
CC1=C2C3=CC=CC=C3NC2=CC(=N1)N.CC(=O)O,1.97
Cc1cccc2c3ccccc3ccc21,5.08
[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
FC(F)(F)C1=CC(=NC2=CC(=NN12)C(=O)NC[C@H]1CCCO1)C1CC1,3.33
O=C1C=CC(C=C1)=NBr,1.12
[Br-].C[N+](C)(C)Cc1cc[n]cc1,-3.95
c1ccccc1C=CC(=O)c2ccc(OC3NC(=O)C3)cc2,2.56
S1C=CN=C1c2ccc(C(C)C(=O)O)cc2OC,2.47
COC(=O)N2CCN(C(CN1CCCC1)C2)C(=O)Cc3ccc(Cl)c(Cl)c3,4.1
CN(C)CC(c1ccccc1)c2ccccc2,3.58
c1c(N(=O)=O)cc2N=C(c3c(C)cc(C)cc3)Nc2c1,4.1
COC(=O)C1[C@H](C2=CC=CC(Cl)=C2)C(C(=O)OC)=C(C)N=C1C,4.22
CC(C)(C)c1cccc(c1O)C(C)(C)C,4.92
C[N+](C)(C)CCCl,-3.8
O=C1N(C2OC(CO)CC2)C=CC(N=CN(C)C)=N1,-0.95
S1C=CC=C1C(=O)NCC,1.18
NC1=C2N=CN(C3OC(CO)CC3F)C2=NC=N1,-0.16
CCOC(=O)NC1=C(C(=O)C(NC(=O)OCC)=C(C1=O)N1CC1)N1CC1,-0.02
[O-][N+](=O)c1[nH]cc[n]1,0.15
CNC(=O)N(C)C(=O)Nc1cc(N(=O)=O)ccc1F,2.3
CC(=O)Nc1ccc[n]c1,0.41
[Cl-].C[N+](C)(C)CCCl,-3.8
s1c(N(=O)(=O))ccc1S(=O)C,1.4
c1ccc(C(=O)O)cc1N=NN(C)C,2.03
O=C(NCCN1CCN2CC3=C(CC2C1)C1=C(N3)C=CC=C1)C1=CC=CC=C1,1.52
s1cccc1C(N)C(=O)O,-2.05
OC1=CC2=CC(O)=CC=C2C=C1,1.9
CC1C(=O)OC(CC)C(C)C(O)C(C)C(=O)C(C)CC(C)(O)C(OC2OC(C)CC(N(C)C)C2O)C(C)C1OC3OC(C)C(O)C(OC)(C)C3,3.12
CC(C)(C)C1=NN(C(=O)O1)c1cc(OCC#C)c(Cl)cc1Cl,3.95
Oc1ccccc1C(F)(F)F,2.8
S1C(C(=O)OCCC)=CC=C1,3.01
CCN(CC)CCN1C2=C(SC3=C1C=CC=C3)C=CC=C2,5.94
O=C1c2ccccc2C(=O)N1c1ccccc1,2.4
CCC(C)c1ccccc1,4.5633333333333335
CCCOc1ccccc1NC(=O)OCCN1CCOCC1,2.78
O=C1OC2CC(C)C3C=CC(=O)C3(C)C(O)C2C1=C(C)C,1.47
CC1=NNC(C(=O)N2CCCC2)=C1N(=O)=O,0.25
CN(C)/N=N/c1ccccc1Cl,3.03
CN(N=O)C(=O)N(CCCCC(NC(=O)C)C(=O)NCc1ccccc1)Cc2ccccc2,2.12
CC1=NC=C(CO)C(\C=N\NC(=O)C2=CC=C(N)C=C2)=C1O,1.19
[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
CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)(=O)=O,3.29
[Cl-].CCC(C(C)OC[N+]1=C(\C=N\O)N(C)C=C1)N(=O)=O,-1.71
OCC#N,-0.66
N#Cc1cccc2[nH]ccc21,2.46
O=C1CCC(=O)N1c1ccc(Cl)cc1,0.96
CCCCCCOC(=O)N(C)SN(C)C(=O)O\N=C(\C)SC,4.2
OC(=O)Cc1ccc(F)cc1,1.55
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC=O,-0.33
n1ccc(CCC(=O)N)cc1,-0.25
CCCCC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)O,3.87
[O-][N+](=O)c1ccc(cc1)-c1ccccc1,3.82
C[C@H](CC1=CC=CC=C1)N(C)CC#C,2.8
CNC(N)=NC#N,-0.77
[O-][N+](=O)c1ccc(cc1)Oc1ccccc1,4.1
Cc1cc(c(O)cc1)-[n]1[n]c2ccccc2[n]1,4.31
[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
C1=CC2=NN(C3CCCC3)N=C2C=C1NS(=O)(=O)c4ccc(C)cc4,3.91
Cc1[n][n]c2CN=C(c3cc(Br)[s]c3-[n]21)c1ccccc1Cl,2.79
BrC1=CC=C(Br)C(OC2=CC=CC=C2Br)=C1,5.52
CNC(=O)\C=C\C1=CC=CC=C1,1.81
NS(=O)(=O)c1cc2ccc[n]c2cc1,0.56
O=P(N1CC1)(N2CC2)NC(=O)c3c(Br)cccc3,1.08
[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
CC1=C(C)C2=C(C=CC3=C2C=CC=C3)C2=C1C=CC=C2,6.962
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
C[C@H](CCC=C(C)C)CC=O,3.83
OC1=C(CC=C)C=CC=C1,2.54
CC(C)C(C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1)C1=CC=C(OC(F)F)C=C1,6.2
CC(C)C(NC(=O)C([NH3+])CC1=CC=CC=C1)C(=O)NC(C)C([O-])=O,-2.19
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
Cc1cc(Cl)ccc1NN=C(C(#N))C(=O)OC,4.3
COc1cc2OC(C)(C)C=Cc2cc1,3.35
CC(C)c1ccc(O)cc1,2.9
CN\C(N[N+]([O-])=O)=N\C,-0.7
CCCCCOC(C)=O,2.3
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
COCCCNC(=O)C(F)(F)Cn1cnc(n1)N(=O)=O,0.01
COC(=O)c1ccccc1N,1.88
O=C1CCCCO1,-0.35
COC(=O)\C=C\C1=CC=C(O1)N(=O)=O,1.65
CCCCN=C=S,2.92
CS(=O)CC(=O)C=NO,-0.72
CC1(CC(CC(N1[O])(C)C)N(C)C)C,1.13
C1=CC=C(C=C1)/C=[N+](/C2=CC=CC=C2)\[O-],1.88
CC1(C)CC(=O)NN1C=NNC1=CC=CC=C1,0.26
ClC1=CC(=CC=C1)C1=CC(Cl)=C(Cl)C=C1Cl,6.32
CNC(=O)O/N=C/C(C)(C)S(C)(=O)=O,-0.57
OCCNc1ncnc2n(cnc12)C3OC(CO)C(O)C3O,-1.13
c1cc(c2ccccc2)ccc1C(=O)C3=CC=C4C(C(=O)O)CCN34,4.27
CCCCN(C)CC(=O)Nc1c(C)cccc1C,2.74
CCCN(C)C(=O)c1cc(ccc1)Oc1ccccc1,3.44
OC1=CC=C[NH+]=C1C([O-])=O,-1.27
CCOC(=O)CCCC(=O)O[Pt]1(Cl)(Cl)(NCCN1)OC(=O)CCCC(=O)OCC,0.24
COC1=C(C=CC(=C1)S(C)=O)C1=NC2=CN=CC=C2N1,1.25
CC(=C)CSC1=NN=C(N1C1CCCC1)C1=CC=CC(=C1)S(=O)(=O)N1CCOCC1,4.73
CN(C)c1ccc(cc1)[N+]([O-])=O,2.27
Nc1nnnn1c2c(Cl)cccc2Cl,1.56
COC(=O)C(=N/NC1=CC=C(C=C1)C(F)(F)F)\C#N,3.79
Clc1ccc(c(Cl)c1)C5(Cn2cncn2)OCC4(CCC3OC3C4)CO5,1.87
NC1=C(F)C=NC(=O)N1,-1.1
Clc1ccccc1,2.9033333333333338
COc2ccc1c(C)cc(=O)oc1c2,1.89
CCC1=CC=CC(CC)=C1N(COC\C=C\C)C(=O)CCl,3.51
COC(=O)\C=C\OC1=CC=CC=C1Cl,3.02
n1c(NCC)nc(Cl)nc1NC(C)CCCCC,4.74
NC(=O)Cc1ccc(O)cc1,-0.09
CC(=O)Oc1c(CC)cccc1,2.42
N=C(NC#N)NC1=CC=CC=C1,1.05
FC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F,2.91
CSCC[C@H](N)C(O)=O,-1.87
OC(=O)C(F)(F)C(F)(F)C(F)(F)F,-0.52
CC(=O)c1cc2ccc[n]c2cc1,1.58
CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)CO,1.62
CN(C)C(=O)Nc1cc(ccc1)OCc1ccc(Cl)cc1Cl,4.1
[N-]=[N+]=N[C@H]1C[C@@H](O[C@@H]1CO)[n]1c[n]c2c1[n]c(N)[n]c2N,0.18
COc1ccc(Cc2c[n]c(N)[n]c2N)cc1OCCC,1.88
CC(CC(O)=O)C1=CC=CC=C1,2.18
OC1=C2NC(=O)SC2=C(CCNCCS(=O)(=O)NCCOCCC2=CC=CC=C2)C=C1,2.38
CC(=O)CF,-0.39
c1ccccc1CC(=O)NCCNCC(O)COC2c3ccccc3CCC2,1.68
c1nccnc1N(=O)=NC(#N),0.1
OCC1OC(C(O)C1O)n3cnc4c(NCCc2ccccc2)ncnc34,1.55
CCOC(=O)C(=N/NC1=C(Cl)C=CC=C1)\C#N,3.38
NC(=O)CC(NC(=O)C)C(=O)N,-2.41
[O-][N+](=O)c1[n]c[nH]c1Br,0.85
COc1ccc(cc1)C3Cc2ccccc2N(CCN(C)C)C(=O)C3CC=C,5.3
[O-][n+]1cccc2cc(ccc12)[N+]([O-])=O,0.39
CC(C#N)C1=NC(=CN1)N(=O)=O,-0.07
CCN1C[C@H](OC1=O)[C@@H]([C@H](CC2CCCCC2)N([C@@H](CC3=CN=CN3)C(=O)N)C(=O)[C@H](CC4=CC=C(C=C4)OC)NC(=O)N(C)CCOCOC)O,2.3
CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F,4.6
CCCC(=NOCC)C1=C(O)CC(C)(C)OC1=O,2.56
n1c(SC(F)F)nc(NCCCCC)nc1NC,4.42
Cc1cc(Cl)ccc1O,2.705
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
CC(C)CC(NC(=O)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)N,-0.12
CN1CCN(C(=O)c2ccccc2OC)CC1,0.29
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
Cc1cc(C)c(c(C)c1)S(=O)(=O)c1[n][n](c[n]1)C(=O)N(CC)CC,3.21
c1c2ccc(OC)cc2ccc1C(C)C(=O)OCC(=O)N(CCO)CCO,1.7
CC1(C)OC(=O)c2ccccc12,1.73
CCCCNC(C)CO,1.19
CN(C)C(=O)c2cn1c(C)c(C)nc1c3OC(CCc23)c4ccccc4C,3.5
NC13CC2CC(CC)(C3)CC(CC)(C2)C1,4.36
CC1=CC=C(C=C1)C(=O)N\N=C\C1=C(O)C=CC=C1,3.39
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
CN(C)C1=CC=C(C=C1)\N=N\C1=CC=CC=C1,4.58
[O-][N+]1=NC(NCCCNCCCNC(=O)C2=CC=CC3=CC4=C(C=CC=C4)N=C23)=[N+]([O-])C2=CC=CC=C12,0.88
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
CNC(=O)Oc1ccccc1I,1.94
S=C=Nc1ccc2cc3ccccc3cc2c1,5.7
c1c(OCCCC)cccc1N2C(N)=NC(N)=NC2(C)C,2.03
O=C(Oc1ccc(Cl)cc1)N1CCCC1,3.38
C1CC2(NC)c3ccc(OC)cc3CC2CC1,3.51
CCCCCCCCCCCCC,7.4155
S1C(C)=C(C)N=C1c2ccc(C(C)C(=O)O)cc2Cl,3.94
CSC1=NN=CC(=O)N1N,0.38
CCCCCCCCCCCCOC(=O)N(C)SN(C)C(=O)Oc1cc2OCOc2cc1,7.39
CC(C)NC(NS(=O)(=O)c1cnccc1Nc2cccc(c2)C(F)(F)F)=NC#N,2.54
COC(=O)Nc1cc(ccc1)OC,1.92
Cc1ccc(cc1)NC,2.15
COC(=O)NS(=O)(=O)c1ccc(N)cc1,-0.27
COC(=O)C1=C2N=C(C=C(N2N=C1)C(F)(F)F)C1=CC(OC)=C(OC)C(OC)=C1,4.08
S=C1NC=CC=C1,-0.13
CCNc1cc(N)[n+]([O-])c(N)[n]1,-0.04
COC1=CC=C(\C=N\NC(N)=N)C=C1,0.29
NNC(=O)NC1CCCCC1,0.15
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@H]2O,3.32
c1ccccc1C(CCC)CCCCCCCCCC,9.25
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](CCC1=CC=CC=C1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC,2.9957323
c1cc(F)ccc1C(=O)CCN2CCC(O)(c3ccc(Cl)cc3)CC2,3.24
CCO[Si](OCC)(c1ccccc1)c1ccccc1,4.92
OC(=O)CNC(=O)c1cc(I)ccc1,1.88
CN1C(=O)C=CC2=CC=CC=C12,1.45
CCCC(=O)Oc1ccccc1C(=O)O,2.2
CC(C)[C@@H](C(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C,-0.2
CC1CCC(C(C)C)C(C1)OC(=O)(C),4.0
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
COC(=O)c1c[nH]c2ccccc12,2.57
[Cl-].CCCC(OC[N+]1=C(\C=N\O)N(C)C=C1)C1CCCC1,0.22
CN(C)C(=O)c1ccc[n]c1,-0.48
COC1\C=C/C=C(C)/CC2=CC(N(C)C(=O)CC(OC(=O)C(C)N(C)C(C)=O)[C@]3(C)O[C@H]3C(C)C3CC1(O)NC(=O)O3)=C(Cl)C(OC)=C2,1.99
O.CC(C)(O)[C@H]1CC[C@@](C)(O)CC1,2.32
FC(F)(F)C1=CC(NC2=CC=CC=C2C(=O)O[Na])=CC=C1,1.29
Nc1ccc(cc1)S(O)(=O)=O,-2.16
[CH3:4][CH2:3][C@H:2]([CH3:5])[OH:1],0.61
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N/OC)/C3=CSC(=N3)N)SC1)C(=O)OCOC(=O)C(C)(C)C,2.62
[N]=O,0.0
Cc1ccc(cc1Cl)NC(=O)C(C)CCC,4.31
CCC(Br)(CC)C(O)=NC(O)=N,1.54
CC(C)(C)c1cc(ccc1)C1C(=O)c2ccccc2C1=O,4.88
CC(=NNC(=O)c1ccncc1)c2cnccn2,1.2
O[C@H]1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2NC1=O,2.205
CC1=CN(C2CC(N=N#N)C(COC(=O)CCCNC(=O)C3(CC4CC5CC(C4)C3)C5)O2)C(=O)NC1=O,2.47
Cc2cc(C)cc(OCC1CN=C(N)O1)c2,2.25
CNC(CC(C)C)C(=O)NC(C)=O,0.14
[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=C(\COC(C)=O)C(=O)OC1CC2(C)OC(O)(C=C2)\C(C)=C/C2OC(=O)C(=C)C12,1.19
CCOC(=O)CN1NNC(N1)OC1=CC=C(NC(=O)N(C)C)C=C1,1.12
Cc1ccc(cc1)C(=O)NCC,1.38
COC1=CC(=CC(OC)=C1OC)C1C(C#N)=C(N)OC2=C1C(=O)NC(C)=C2,2.55
CNC(=O)ON=Cc1ccccc1,1.49
[H][C@@](CN)(CC(O)=O)C1=CC=C(Cl)C=C1,1.3
c1c(c2ccncc2)cccc1C(O)(c3ccc(F)cc3)CN4C=NC=C4,2.91
NC1=NNC(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)=N1,1.54
CCOC(=O)C(=Cc1ccccc1Cl)C(=O)OCC,3.15
OC1=NC(=O)NC=C1N(=O)=O,-1.38
O=C(CC1NC2=CC=CC=C2NC1=O)NC1=C(NC(=O)CC2NC3=C(NC2=O)C=CC=C3)C=CC=C1,3.42
CSCC(=O)\C=N\O,1.21
C1C(=O)C=C2CCC3C4CCC(O)(C(=O)COC(=O)CCC(=O)N(C)C)C4(C)CC(O)C3C2(C)C1,2.03
CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O,0.4
CCC(C)C(NC(=O)C(CO)NC(=O)C(NC(C)=O)C(C)CC)C(N)=O,-2.64
COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C,5.5
CCOCCOCCOC1CCC(CC1)NC(=O)NC34CC2CC(CC(C2)C3)C4,2.9
CCC1(CC=C)C(=O)NC(=O)N(C)C1=O,1.35
c1ncccc1CCNCC,0.54
CCNc1nc(N)nc(O)n1,1.08
OCC1=CC(C(O)C1O)N2C=CC(=O)NC2=O,-2.19
O1CC1C(O)C(O)C2CO2,-1.29
COC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)N,1.1
c1cc2NC(=O)CN=C(c3ccccc3)c2cc1Br,3.11
O1C(CO)CCC1N2c3ncnc(Br)c3N=C2,0.35
CCOC(=O)c1cc[n][n]c1,0.23
CC1=CC(=O)Oc2c3c(occ3C)c(C)cc12,3.23
CN1CCN2C(C1)c1ccccc1Cc1ccccc21,4.24
CCOC(CCCN1N=Nc2ccccc12)=O,1.86
c1ccccc1C(=O)OCC(=O)NCCCC,2.36
[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
ClC1=CC2=C(C=C1)N=C(NCCCNCCCNC1=NC3=C(C=C(Cl)C=C3)N3C=CC=C13)C1=CC=CN21,5.06
CCCCOC(C)=O,1.8166666666666669
c1cc(Cl)cc(N(=O)=O)c1S(=O)(=O)CC(=O)OC,1.3
COc1cc(ccc1)OC(=O)NC,1.3
N1CCNC1=Nc2c(Cl)cc(Cl)cc2,1.96
Nc1[n]c2c([n]c[n]2[C@H]2CC[C@@H](CO)O2)c(F)[n]1,-0.05
OC(CN1C=CN=C1)(P(O)(O)=O)P(O)(O)=O,-4.2
N1C(=O)CC1Oc2cc3ccccc3cc2,2.29
O=C(Nc1ccccc1)NC(=O)c1ccccc1,3.39
COc1cccc(C=O)c1,1.71
CN(/N=C\C1=CC=C(C=C1)OC)[P+](N2CC2)(N3CC3)[O-],0.47
O=N(C1=CC(C=C(C(OCC)=O)NC=O)=CC=C1)=O,2.05
C[C@H](CCC1=CC=CC=C1)NC[C@@H](O)C1=CC=C(O)C(=C1)C(N)=O,1.33
NC(N)=O,-1.885
CC(=O)\C=C\C1=CC=C(F)C=C1,2.22
CCNc1nc(SC)nc(n1)C(Cl)(Cl)Cl,3.87
CCOC(=O)CC(SC1=CC=CC=C1)C(=O)OCC,2.6
CC(C)CC(NC(=O)C(CCCN)NC(=O)C)C(=O)N,-0.71
CC=CC=CC,2.855
CC(C)CCOCCC(C)C,4.25
c1ccccc1N(=O)=NS(=O)(=O)c2ccccc2,2.87
[I-].CCCCCCCC[n+]1ccccc1,-0.84
CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C/C(=O)OC(C)(C)C)C(=O)OCC,5.2
CCC(=O)c1ccccc1O,2.54
O=C(\C=C\C1=CC=CO1)C1=CC=CO1,2.34
COC1=NC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1OC,0.7
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
[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
Clc1cc(Cl)c(cc1)Oc1ccccc1Cl,4.96
Oc1ccc(CC#N)c2cccnc12,1.81
CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(C)=O)C(=O)NC(CC(C)C)C(=O)NCC(N)=O,-1.49
CCC\C(=N/OCC)C1C(=O)CC(OC1=O)(C1=CC=CC=C1)C1=CC=CC=C1,4.75
CC1=CC(=O)C(O)=C(CCCC)O1,1.92
CC12CCC3C(CCC4CC(O)CCC34C)C1CCC2=O,3.69
CC(CC1CC(O)=C(C(=O)C1)C(CCC)=NOCC)SCC,4.38
CC[C@@H]([C@@H](CC1=CN=CN1C)CO)C(=O)OCC2=CC=C(C=C2)C(C)(C)C,3.67
CC1CN\C(=N/C2=NC=C(S2)[N+]([O-])=O)N1C,2.02
[H][C@]1(O[C@]1([H])C(=O)CC\C=C\C\C=C\C)C(N)=O,1.2
O=CNC(C(OCC)=O)=CC1=CC2=C(OCO2)C=C1,1.66
CCC1=CC=C(CNC2=C3N=CN=C3N=CN2)C=C1,3.17
[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
ClCC1(C(Cl)Cl)C2CC(C1=CCl)C(Cl)(Cl)C2Cl,5.44
SC1=C2NC=NC2=NC=N1,-0.0849999999999999
C1=CC(=CC(=C1)NC2=C(C=CC=C2[N+](=O)[O-])C(=O)[O-])C(F)(F)F.[Na+],0.58
CCC(C)O\N=C\NC1=CC(Cl)=C(OCC#C)C(Cl)=C1,4.2
CC(=O)Nc1c(C)cc(Br)cc1C,2.12
C#CCC(O)c1c[n]ccc1,1.21
CO[C@H]1\C=C/O[C@]2(C)OC3=C(C)C(O)=C4C(=O)C(NC(=O)\C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)=C1NC5(CCN(CC(C)C)CC5)N=C1C4=C3C2=O,4.55
CCCCOCCOCCO,0.56
CNC(=O)NS(=O)(=O)Cc1ccccc1,0.54
C1=CN=C(SC)NC1=O,0.22
CC(C)(C)c1ccc(cc1)C(CCN2CCCCC2)c3ccccc3,6.83
[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
s1ccc(N(=O)(=O))c1S(=O)CC,2.06
CCOC(=O)CN1C(=O)CC1Oc2ccc(C(=O)c3ccccc3)cc2,3.0
CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(C(C)CC)C(O)=O,-1.65
c1ccccc1S(=O)(=O)NC(=O)NC,0.44
OCCCNC(=O)C(F)(F)Cn1ccnc1N(=O)=O,-0.64
[NH:1]1[CH:1]=[N:1][C:1]2=[CH:1][NH:1][CH:1]=[N:1][CH:1]12,-0.37
CN(C)C(=O)Nc1ccc(Cl)cc1,1.94
CN(C)C1=CC=C(C=C1)C1(OC(=O)C2=C1C=CC(=C2)N(C)C)C1=CC=C(C=C1)N(C)C,5.27
CNC1=C(CO)C2=NC3=C(C=CC(NS(C)(=O)=O)=C3)C=C2C=C1,0.55
NS(=O)(=O)c1ccc(cc1)S(N)(=O)=O,-0.96
CC1=C2N3C=N[NH+]=C3SC2=CC=C1,1.7
NC1=NC(Cl)=C2N=CN(C3CCC(CO)O3)C2=N1,0.21
c1ccccc1Oc2cc(Cl)c(Cl)c(Cl)c2,5.7
CCCCCCOC(=O)C1=CCC(=O)NC(=O)N1,1.76
O=C(Oc(c(c(ccc1)cc2)c1)c2)C,2.78
CCC(O)C#CC,1.2
O=P(NC)(OC)Oc1ccc(Cl)cc1,1.85
c1ccc[n][n]1,-0.72
CN(C)C(=O)Nc1cc(Cl)c(Cl)cc1,2.85
OC(=O)CCCCO\N=C(/C1=CN=NC=C1)C1=CC(=CC=C1)C(F)(F)F,2.99
CNc1ccc(cc1)[N+]([O-])=O,2.04
CCC(C)C=O,1.24
CNC(=O)ON=C(CSC)C(C)(C)C,2.75
c1cc(Cl)ccc1CP(=O)(O)OCC,1.6
CC(=O)NC(CCC(=O)N)C(=O)NC(Cc1ccccc1)C(=O)N,-1.14
CCOC1=CC(N=NC2=C(C=C(C=C2Br)N(=O)=O)N(=O)=O)=C(NC(C)=O)C=C1N(CCOC(C)=O)CCOC(C)=O,4.8
C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12,6.5
CN(C)C(N(C)C)=S(I)c1cc(CC)ccc1,0.34
C[Si](C)(C)CCCC,4.2
[CH3:8][CH2:7][CH2:6][CH2:5][CH2:4][C@H:2]([CH3:1])[OH:3],2.31
C1CCCC[n]2[n][n][n]c21,0.14
CC(C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)N,-0.51
CCC(C)C(N)C(=O)NC(C(C)CC)C(=O)NC(C(C)O)C(O)=O,-2.23
CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(C)=O)C(=O)NC(CC1=CC=CC=C1)C(N)=O,-1.1
O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1,2.57
COP(=O)(OC=C(Cl)Cl)OC,1.45
CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O,0.57
OC(=O)COc1cc(NC(=O)c2ccccc2)ccc1,1.99
FC1=CC(F)=C(F)C(OCC2=CC=C(O2)C(=O)NC2CC2)=C1F,3.54
c1c(C(#N))cc2C(c3ccccc3)=NCC(=O)Nc2c1,1.82
COC(=O)/C(/C)=C/[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C/C=C\C=C)=C2C)C1(C)C,4.3
C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)CBr)O)[N+](=O)[O-],0.66
Cc1c(Cc2cc(ccc2OC)OC)c[n]c2[n]c(N)[n]c(N)c12,2.13
ClC1=CC(Cl)=C(C=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C=C1Cl,7.115
CC(=O)Nc1cc(ccc1)NC(C)=O,0.5
OCc1cnc(C)c(O)c1C=NNC(=O)c2cc(F)ccc2,2.42
c1ccc2C(O3)CC(N)C3c2c1,0.575
CC(=O)Oc1cc(ccc1)NC(C)=O,1.03
OC1=C2NC(=O)SC2=C(CCNCCCS(=O)(=O)CCOCCC2=CC=CC=C2)C=C1,1.37
CCCCCCOCCOCCO,1.7
COc1cc(ccc1)C(O)=O,1.96
NCCCNC(=O)c1ccccc1,0.3
COc1cc[n]c[n]1,0.54
C#CC[n]1c[n]cc1[N+]([O-])=O,0.52
CCCCOC(=O)C1=C(C)NC2=C([C@H]1C1=CC=CC=C1OC)C(=O)CCC2,4.21
NNC(=O)c1ccccc1O,0.6
[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
CC1=C(O)C(=O)C=CN1CCC(=O)NCC,-0.82
NC(COC(=O)C=[N+]=N)C(O)=O,-2.0
CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O,6.3
CCN(CC1=CC=NC=C1)C(=O)C(CO)C1=CC=CC=C1,1.3
CN(C)C(=O)c1ccc[n]c1S(=O)(=O)NC(=O)Nc1[n]c(cc([n]1)OC)OC,0.255
c1cccc2c3ccc4[s]ccc4c3ccc21,5.35
Cc1cc2c(o1)c(C)cc3ccc(=O)oc23,2.85
ON=C,-0.77
Cc1ccc(SCCNc2ccccc2C(=O)N)cc1,3.15
c1ccc(C(F)(F)F)cc1NN=C(C(#N))C(=O)OC,3.78
C(c1ncccc1)=Cc2ncccc2,2.11
O1C(CO)CC(F)C1N2C(=O)NC(=O)C=C2,-0.87
COc1ccc(cc1)OCCN(C)C,1.23
COc1ccccc1NCC(N)=O,0.78
c1ccccc1CC(=O)Nc2c(N(=O)=O)cccc2,2.73
CC(CC)(CC)c1cc(NC(=O)c2c(cccc2OC)OC)o[n]1,3.94
CC(=O)C(C#N)=NNc1ccc(cc1)SC(F)(F)F,5.04
CCC(=O)O[Pt]1(N[C@@H]2CCCC[C@H]2N1)(OC(=O)CC)(OC(=O)CC)OC(=O)CC,0.18
OCCOc1ccc(Cl)cc1,1.99
ClC1=C(Cl)C(Cl)(C23)C(Cl)=C(Cl)C2CC1C3Cl,5.640000000000001
CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)S(N)(=O)=O)[N+]([O-])=O,3.73
COC(=O)C1=C(C)N=C(N)S1,1.48
CSC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)NC[C@@H]1CCCO1)C1=CC=C(C)C=C1,4.3
[CH3:1][CH:2]([CH3:3])[C@H:4]([C:5](=[O:6])[O:7][C@H:8]([C:9]#[N:10])[C:11]1=[CH:23][C:15]([O:16][C:17]2=[CH:22][CH:21]=[CH:20][CH:19]=[CH:18]2)=[CH:14][CH:13]=[CH:12]1)[C:24]1=[CH:33][CH:32]=[C:27]([O:28][CH:29]([F:30])[F:31])[CH:26]=[CH:25]1,6.2
CC(NC(=O)C(C)NC(=O)C)C(=O)N,-2.0
Fc1ccc(Cl)cc1,2.78
O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1,2.3
O=C1C(C)=CC(=O)N1COC(=O)C,0.45
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
CCN(CCNC(=O)c1ccccc1)CC,1.99
c1ccccc1C(OC(=O)CC)C(=O)NC2(C3)CC(C4)CC(CC34)C2,3.72
CC(C)C(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc2ccccc2)C(O)=O,-1.37
CN(C)\N=N\C1=NC=CS1,1.27
[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
[CH3:1][O:2][P@@:3]([NH2:4])(=[O:5])[S:6][CH3:7],-0.66
O=C1CCCCCCCCCC1,3.66
S1C=C(CC)N=C1c2ccc(C(C)C(=O)O)cc2F,4.16
CC(=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,2.19
NC(=O)\N=N\C(N)=O,-1.7
C[n]1c[n]c(c1N)[N+]([O-])=O,-1.0
c1cc(Oc2ccc(Br)cc2)ccc1NC(=O)N,3.7
CCON=C(CCC)C1C(=O)CC(C)(C2CC2)OC1=O,3.28
OC1=C(C=C(Cl)C=C1Cl)N(=O)=O,1.91
[O-][N+](=O)c1cc(cc(c1O)C(O)=O)[N+]([O-])=O,1.71
O=C1NN=C(CSc2ccccc2)N1,1.46
CC(=O)Nc1c(F)cc(F)c(C(F)(F)F)c1,2.34
CC(C)CC(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CC1=CC=C(O)C=C1)NC(C)=O)C(N)=O,-1.38
CCOc1ccc(NC(=O)OC(C)CF)cc1OCC,2.59
NNC(=O)c1cc(ccc1)[N+]([O-])=O,0.23
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
CCCC2C(Cc1ccccc1N(CCN(C)C)C2=O)c3ccc(OC)cc3,5.6
c1cc(Cl)c(C)c(Nc2ccccc2CC(=O)O)c1,4.64
OC1=C2OC3C(=O)CCC4(O)C5CC(C=C1)=C2C34CCN5CC1CC1,1.92
C1CCCCN1CCOC(=O)Nc2cc(COCCCCC)ccc2,4.2
C(c1ccccc1)[n]1c[n]c[n]1,0.92
[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
c1c2ccccc2cc2ccccc21,4.470000000000001
c1cc(F)ccc1C2(Cn4ncnc4)OC2c3ccccc3Cl,3.37
Nc1[n][n]co1,-1.44
CC(C(O)=O)(c1ccccc1)c1ccccc1,2.69
CCCCCCCCC(=O)OC,4.095000000000001
Cc1ccc(cc1)NC(=O)CN1CCCCC1,2.96
Clc1ccc(Cl)c(Cl)c1Cl,4.6808
COC1CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(CCC65O)C5=CC(=O)OC5)C4)OC3C)OC2C)OC(C)C1O,1.75
CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C12,4.68
CC(=O)Nc1ccccc1F,1.03
CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1,3.66
CC(C)(C)[N+]([O-])=O,1.09
[I-].C[N+](CCCC)(CCCC)CCCC,0.26
Fc1ccc(F)cc1,2.13
CCOC1=CC=CC(COC(=O)C2C(\C=C(/C)C(=O)OC)C2(C)C)=C1,4.78
NC(CC1=CC=CC=C1)C(=O)OCN1N=CC2=C1NC=NC2=O,0.4
c1ccccc1C(=O)N(c2ccccc2)NC(=S)Nc3ccccc3,3.73
CS(=O)(=O)ON1C(=O)c2cc(N(=O)=O)ccc2C1=O,1.71
OC(=O)CCCCO\N=C(\C1=CC(=CC=C1)C(F)(F)F)C1=CN=CN=C1,3.26
CC(=O)OCN1C=Nc2nn(COC(=O)C)cc2C1=O,-0.2
OC(=O)CONC(=O)NC1=CC=CC=C1,0.26
S=C=Nc1cccc(Br)c1,4.12
c1cc(S(=O)(=O)N)ccc1SCCCCO,0.93
S1C=CN=C1c2ccc(C(C)C(=O)O)cc2Br,3.35
C1CCCC=C1C(C)(C(=O)OCOC)C(=O)NC(=O)NC,1.8
CCOC1=CC=CC(=C1)NC(=O)OCC[NH+]2CCCCC2.[Cl-],3.77
COc1ccc(OC)c(Cc2cnc(N)nc2N)c1,1.7
CC(C)CNC(=O)\C=C\C1=CC=C(O1)N(=O)=O,2.23
C1CO1,-0.3
CCCCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(O)=O,2.82
C1[C@H]2[C@@]([C@@](C1(Cl)Cl)(CC2(Cl)Cl)C(Cl)Cl)(CCl)C(Cl)Cl,5.96
CC1=CC=CC(N)=C1C,1.825
c1cc(S(=O)(=O)N(C)C)ccc1N(C)C(=O)CCOCCC,1.26
Cc1cc(F)ccc1,2.75
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
CCCNc1ccccc1,2.45
CCC(C)N(C)N=Nc1nc[nH]c1C(N)=O,1.08
CN1C(=O)N(OCCC)C(=O)C(Br)=C1C,0.72
CNC(=O)COC(=O)Cc1ccc2cc(OC)ccc2c1,2.19
FC(F)(F)C(O)C,0.71
CCC[C@](C)([C@H]1C[C@@]23C=C[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)C)OC)O,2.79
[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
CC(C)NCC(OC(=O)C1CC1)COc2ccccc2OCC=C,3.01
C1=CN=CC(=C1C(F)(F)F)C(=O)NCC#N,0.3
OCC(=O)NC1=CC=CC=C1,0.71
CCCN1C2=C(N=C(N2)C2=CC=CC=C2N)C(=O)N(CCC)C1=O,3.54
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
CC1=NC=C(N=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1,1.91
NC(=O)C1CCCN1C(=O)C(Cc2cn(cn2)C(=O)OCc3ccccc3)NC(=O)C4CCC(=O)N4,-0.11
COC1=C(OC)C(OC)=C2C(CCC(NC(C)=O)C3=CC(=O)C(N)=CC=C23)=C1,0.3
Oc1ccccc1NC(=O)Cc1ccccc1,2.4
[Br-].CC1=CN=CC=C1C[N+](C)(C)C,-3.2
CCCOC1=CC(\C=C(/C(C)=O)C(=O)OCC)=CC=C1,3.34
Brc1c(Br)c(Br)c(Br)c(Br)c1Br,6.07
CC(C)(C)NCC(O)COc1cccc2CN(CCc12)C=O,1.3
OC(=O)[C@@H]1C[C@H](CN1C(=O)CP(O)(=O)CCCCC1=CC=CC=C1)C1CCCCC1,3.7
CCOCCOC(=O)C(\C#N)=C(\CC)NCC1=CC=C(C=C1)[N+]([O-])=O,2.64
COC(=O)N(C)SN(C)C(=O)O\N=C(\C)SC,1.4
CCOC1=CC=CC=C1OS(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1,2.89
c1(C(F)(F)F)cc2NC(SCCC(=O)O)=NS(=O)(=O)c2cc1,1.96
CN(C)C(=O)Oc1cccc(F)c1,1.75
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
OC1=C2NC(=O)SC2=C(CCNCCNC(=O)CCOCCCC2=CC=CC=C2)C=C1,1.91
CCOC1=CC(=CC=C1OC(C)C)[C@H]1[C@@H]2CN(CC=C2C(C#N)=C(N)C1(C#N)C#N)C(=O)OC(C)(C)C,5.83
CC[C@@H]([C@@H](CC1=CN=CN1C)CO)C(=O)OCCC2=CC=CC=C2,2.31
COCCN(CCOC)c1nnc(NN2C(C)=CC=C2C)cc1,2.06
C1=CC2=NN(C)N=C2C=C1NC(=O)CCl,1.22
COC(=O)C(=C\C1=CC=C(O1)N(=O)=O)\N(=O)=O,1.6
NC(CC1=CNC=N1)C(O)=O,-3.32
CC(C)NCCCC1(C(N)=O)C2=CC=CC=C2C2=CC=CC=C12,3.11
NS(=O)(=O)c1c(Cl)cc2NC(C(Cl)(Cl)Cl)NS(=O)(=O)c2c1,0.82
NC(C1CCCCC1)C(O)=O,-0.9
CC(=O)Nc1ccc(Oc2ccccn2)cc1,1.57
CN[C@H](C)[C@@H](O)C1=CC=CC=C1,1.345
CCCC(=O)O[C@H](COC(=O)CC)COP(O)(=O)OC[C@H](N)C(O)=O,-3.5
[H]\C(=C(\[H])C1=CC=C(OC)C=C1)C(=O)OCC(CC)CCCC,5.949999999999999
c1cc(C(C)C)c(Br)cc1NC(=O)CN(CC(=O)O)CC(=O)O,-0.08
c1c(C(=O)C)cc2C(c3ccccc3F)=NCC(=O)Nc2c1,1.75
NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O,-0.4
c1ccccc1C(O)C(=O)NC2C3SCC(CSC4=NN=NN4C)=C(C(=O)OCOC(=O)C(C)(C)C)N3C2=O,0.85
ClC1=CC(=C(Cl)C(Cl)=C1Cl)C1=C(Cl)C=CC(Cl)=C1Cl,7.11
Cc3nc2c1OC(CCc1c(cn2c3C)C(=O)N4CCCC4)c5ccccc5,3.6
CN(\N=N\C1=CC=C(C)C=C1)C(=O)OCOC(C)=O,3.28
[I-].C[N+](C)(C)c1ccccc1,-2.74
[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
Clc1cc(Cl)c2[nH]c3c(cc(Cl)cc3Cl)c2c1,5.75
CC(C)NC(NS(=O)(=O)c1cnccc1NC2CCCCCCCCCCC2)=NC#N,4.51
CNC(=O)Oc1ccc(Br)cc1,2.17
CCCCCCBr,3.8
[O:1]=[CH:2][C@H:3]1[CH2:7][CH2:6][CH2:5][O:4]1,0.41
C1CCC(C1)NC1=C2C(SC3=C2CCCC3)=NC=N1,4.17
N(=O)(=O)c1nccn1C2SC(CO)C(O)C(O)C2O,-0.66
C1N=C(N)OC1CN(C2)CCN(C2)c3ccc(F)cc3,1.0
CC1=CC=CC=C1CC1=CNC=N1,2.31
CCN1CCCC1=O,-0.04
CC.NNC(=O)C1=CC=C(C=C1)[N+]([O-])=O,0.35
c1ccccc1N=C(N)NN=Cc2nc3ccccc3cc2,0.99
NC(=O)C1=CC=CC(CN2[C@H](CCC3=CC=CC=C3)[C@@H](O)[C@@H](CC3=CC=CC=C3)N(CC3=CC(=CC=C3)C(N)=O)C2=O)=C1,-2.4079456
C(C)(C)c1ccc(Br)c(C(C)C)c1NC(=O)CN(CC(=O)O)CC(=O)O,0.2
c1cc2c(OC(=O)C)c(OC)c(OC)c(OC(=O)C)c2cc1OC,2.39
[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
[CH3:10][CH:9]([CH3:11])[C@H:8]([C:12](=[O:13])[O:14][C@H:15]([C:16]#[N:17])[C:18]1=[CH:30][C:22]([O:23][C:24]2=[CH:29][CH:28]=[CH:27][CH:26]=[CH:25]2)=[CH:21][CH:20]=[CH:19]1)[C:7]1=[CH:1][CH:2]=[C:3]([Cl:4])[CH:5]=[CH:6]1,6.2
CCCCCCNC(=O)\C=C\C1=CC(O)=C(O)C=C1,3.36
CN1CCC2C(C1)C1=CC(C)=CC=C1N2C(=O)\C=C\C1=CC=CC=C1,3.49
CCCCCCC1(CC)C(=O)NC(=O)NC1=O,2.46
OC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1,2.52
CC(C)(C)NCC(O)=O,-1.77
Nc1ccccc1S,1.43
OC(=O)c1ccccc1Br,2.2
CC(C)(C)[C@]1(CCN2C[C@@H]3C4=CC=CC=C4CCC5=C3C(=CC=C5)[C@H]2C1)O,5.2
NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1Br,1.24
NC(=O)Cc1ccccc1,0.45
[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
c1cc2C3(N)CC=CCC3CC(C)c2cc1,3.4
NC1=NC(N)=C2N=CN(C3OC(CO)C=C3)C2=N1,-0.48
OC1=NC(O)=C2NC(=O)NC2=N1,-2.17
[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
C1C(C(C)C)N2C(=O)C(C(=O)OC)=CN=C2CC1,0.99
CCCCC(=O)OCCOCn1cnc2C(=O)NC(N)=Nc12,0.37
OC(=O)c4cn(c1ccc(cc1)N(=O)=O)c3cc(N2CCNCC2)c(F)cc3c4=O,-0.29
S1N=C2SC(S(=O)(=O)N)=NN2C1=Nc3ccc(OC)cc3,2.93
C1=CC(=CC=C1/C=N/N=C(N)N)[N+](=O)[O-],0.87
CP(=O)(OCCCC)OCCCC,3.26
c1ccccc1C2(CC)C(=O)NC(=O)N2,1.53
CC(C)(C)N(=O)=Cc1ccc(cc1)C(O)=O,1.1
CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)O)OC)OC)OC,1.2
[Br-].C[N+](C)(C)CC1CSCO1,-2.7
ONc1ccn(=O)c2ccccc12,0.0
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
Cc1ccc2c(N(=O)(=O))ccn(=O)c2c1,1.42
[O-][N+](=O)c1ccccc1C(O)=O,1.46
O1C(c2ccccc2)CNCC1,1.11
CSCC(NC(C)=O)C(N)=O,-0.6
CC(=O)CCC(=O)OC,-0.13
CCOc1ccc(NC(=O)OCCF)cc1OCC,2.27
CCCCCCN=C=S,3.98
CNC(=NC#N)NCCSCc1ncccc1OC,0.97
OCC1OC(C(O)C1O)n2cnc(n2)N(=O)=O,-1.54
[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)COC(C)=O,2.4
CC(NC(=O)C(C)NC(=O)C(N)CC1=CNC2=CC=CC=C12)C(O)=O,-0.38
n1c(c2ccc(OC)cc2)c(c3ccc(OC)cc3)nc(C(=O)OC)c1,3.41
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
NS(=O)(=O)c1ccc(Br)cc1,1.36
N1C(=O)CC1Oc2cc(C(=O)OCc3ccccc3)ccc2,2.83
Oc1ccccc1C(=O)OCC(=O)N(CC)CC,1.99
CCCCOC1(CN(CCO1)C)C2=CC=CC=C2.Cl,2.23
CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)NC(Cc2ccccc2)C(O)=O,-1.4
OC(=O)CC1(CC1)CS[C@H](CCC1=CC=CC=C1C(O)(C)C)C1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1,7.9
c1cc(CCCC)ccc1NC(=O)OC,3.69
CCCCCCCCCCC(C)(C)C1=CC(=C(C=C1)[C@H]2CCC[C@H](C2)O)O,8.42
N1=C(c3ccccc3)NC(=O)C2=C1N=NN2,1.27
OC(CBr)C(O)C(O)C(O)CBr,-0.265
CC1=CC=C(CNC2=NC=NC3=C2NC=N3)C=C1,2.66
N(=O)(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1ONC(C)(C)C,1.68
CC(=O)c1ccc(cc1)N(C)C,2.1
CC(=O)C(C(=O)O\N=C(/C)C12CC3CC(CC(C3)C1)C2)C1=CC=CC=C1,4.64
CCCC(=O)NC1C(O)C(OC)C(CO)OC1OC,-1.06
CCCCCCCC#C,4.51
COCc1ccccc1NC(=O)OCCN2CCCCC2,2.2
O=NN1CC(O)CCC1,-0.47
c1cc(Cl)ccc1C=CC(=O)C(F)(F)F,3.63
CC(=C)OCc1ccccc1,2.41
NC(=S)N\N=C\C1=CC=CO1,1.64
CCN(CC)CC(=O)Nc1ccccc1,2.49
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)C,0.16
CN(N=Nc1ccc(cc1)C(=O)N)C(=O)C,1.37
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
C#CCOc1ccccc1OCC(O)CNC(C)(C)C,2.32
[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
CN1N(C(=O)C(N)=C1C)C1=CC=CC=C1,1.0
c1c(OC)c(OC)ccc1NC(=O)C=Cc2cc(O)c(O)cc2,2.3
CC(C)(C)C(=O)C(C#N)=NNc1cc(cc(c1)C(F)(F)F)C(F)(F)F,5.44
Nc1cccc2cc3ccccc3cc21,3.69
C[C@@H]1N=C(c2ccccc2Cl)c2cc(ccc2NC1=O)[N+]([O-])=O,2.72
CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1cc(C)cc(C)c1,3.39
NC(C(=O)NC1C2SCC(Cl)=C(N2C1=O)C(O)=O)C1=CC=CC=C1,-1.79
CCO\N=C\NC1=CC(Cl)=C(OCC#C)C(OCC#C)=C1,2.6
C1C(=O)C=C2CCC3C4CCC(O)(C(=O)COC(=O)CCCCCC(=O)N)C4(C)CC(O)C3C2(C)C1,2.3
[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
O=C1NC2=C(NC=N2)C(=O)N1,-0.73
C1=CC=C(C=C1)O/C=C\C(=O)O,2.27
c1ccc(N2C(C)(C)N=C(N)N=C2N)cc1COc3cc(NC(=O)C)ccc3,1.15
C=CC(=O)NCCCN1CCSCC1,0.54
C1C=CCO1,0.46
OC1=C2C=CC=CC2=CC2=CC=CC=C12,3.61
O=C(N\N=C\C1=CC=CC=C1)C1=CC=CC=C1,2.56
Nc1[n]cco1,-0.18
c1ccc2ccc(N=C=S)cc2c1,4.34
N1C2=CC=CC=C2C=C1C1=CC=CC=C1,4.21
CC(=O)C1=CC=C(C=C1)C1=CC=C(O1)[C@H]1NC(=S)NC(=C)[C@@H]1C(=O)OC(C)(C)C,4.53
[CH3:7][C@@H:5]([OH:6])[CH2:4][O:3][C:2](=[O:1])[CH:8]=[CH2:9],0.35
NCCCN1c2ccccc2Sc2ccc(Cl)cc12,4.47
[CH3:8][C@@H:6]([OH:7])[C@@H:4]([NH2:5])[C:2]([OH:3])=[O:1],-2.94
O=C1C=CC(C=C1)=NCl,1.26
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
COc1ccc(C(C)=O)c(O)c1,1.98
Cc1ccccc1NC1NCCN=1,1.28
O1C(CO)C(O)C(O)C(O)C1SCCc2ccccc2,-0.1
Clc1ccccc1Oc1ccccc1,4.45
c1cc(OC(=O)CCCC)ccc1CC(N)C(=O)O,0.07
CC(O)CNCC(C)O,-0.82
CN1CCN(CC(=O)NN=CC2=CC=C(O2)N(=O)=O)CC1,-0.1
c1c(F)c(C)cc(NC(=O)N)c1,1.59
[Cl-].CN(CCC[N+]1=C(C)N(C)C=C1)S(=O)(=O)C(F)(F)F,-3.04
c1c2ccc(OC)cc2ccc1C(C)C(=O)OCC(=O)N(C)CC(=O)N,1.37
N#Cc(ccn(=O)c1)c1,-0.94
COc1ccc2cc(CC(=O)OCC(=O)N(C)CCO)ccc2c1,1.58
CC(=Cc1ccccc1)C(O)=O,2.6
CN(C)C1C(=O)N(c2ccccc2)C(=O)N(CC=C)C=1C,1.44
[CH3:6][C@H:2]1[CH2:3][CH2:4][CH2:5][C@H:7]([CH3:8])[NH:1]1,1.53
COC(=O)c1cc(ccc1[N+]([O-])=O)Oc1ccc(Cl)cc1Cl,4.48
CC1=CC=CC(C)=C1\C=C\C1=CNC=N1,3.35
O2CCOC2(CCCCC)c1cc(N(=O)(=O))c(S(=O)CC)cc1,5.11
Cl[Pt]1(Cl)NC2CCCCC2N1,-1.4
CCCCCCCCCCCc1cccc(O)c1,6.98
NC1=NNC(=N1)C1=CC=NC(NCCCC2=CC=CC=C2)=C1,3.05
CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(C)=O)C(N)=O,0.43
O=C1c2ccccc2Cc2ccccc21,3.66
Nc1cc(Cl)ccc1,1.88
Oc1c2ccccc2ccc1N=O,2.515
O=C1CCC(=O)N1c2cc(F)ccc2,0.38
CN(C)c1cc(ccc1)[N+]([O-])=O,2.16
c1cc(cc[n]1)-c1ccccc1,2.52
CNC(=O)O\N=C1\SCOC1C(C)C,1.48
COc1c(cc2CC[C@H](NC(=O)C(F)(F)F)C3C=C(OC)C(=O)C=CC=3c2c1OC)OC,2.08
CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1,4.7
CN1C(=O)N(C)c2ccccc12,1.46
Cc1ccc(cc1)S(=O)(=O)NC(CCC(=O)NCCC)C(O)=O,0.02
CCCCCCOC(=O)c1ccc(O)cc1,4.35
CN1CCN(CC1)C1=C2C=C(C)SC2=NC2=CC=CC=C2N1,3.05
CN1C=NC=C1CC(CO)C(CC)C(=O)OC(C)c2ccccc2,2.23
Cc1ccc(C)c2cccc(C)c12,5.0815
[O-][N+](=O)c1cc(Cl)ccc1C(O)=O,2.08
[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
Oc1cccc2c1C(=O)C=CC2=O,1.92
CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O,-1.69
c1ccccc1OCCOCC(O)CNC(C)C,1.63
CCCC1=CSSC1=O,2.38
CN(C)C(=O)Oc1ccc(F)cc1,1.58
c1cc(NC(=O)C)c2nccnc2c1,1.06
[Cl-].CN1C=C[N+](COC(C)(C)C#CC2=CC=CC=C2)=C1\C=N\O,-0.05
CC(C)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1,4.5
NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1,-0.3
NC(=N)N\N=C\C1=C(Cl)C=CC=C1Cl,3.02
[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
CCCc1ccc(O)cc1,3.1
CN(C)c1[n]c(N)[n]c([n]1)N(C)C,1.2
CCCCOC(=O)C(CC)C(CO)CC1=CN=CN1C,1.73
[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O,1.62
CCC(=O)Oc1ccccc1C(=O)O,1.67
CC1COC2OC3(C)CCC4C(C)CCC1C24OO3,3.16
Nc1ccc(cc1)/N=N/c1ccccc1,3.41
n1ncc(N(C)C)cc1,-0.09
n1cc(C(F)(F)F)cc(Cl)c1Nc2c(N(=O)(=O))cc(N(=O)(=O))cc2Cl,3.74
CNS(=O)(=O)c1nnc(NC(C)=O)s1,0.49
c1cc(OC(=O)C)ccc1CC(N)C(=O)O,-1.33
Cc1cc(ccc1)Nc1ccccc1C(O)=O,4.88
COC1=CC2=C(C=C1)N1C=CC=C1C(NCCCN(C)CCCNC1=NC3=C(C=CC(OC)=C3)N3C=CC=C13)=N2,3.55
CN(C)C(N(C)C)=S(I)c1cc(OC)ccc1,-0.5
CC(=C)C(=O)OCC(F)(F)F,1.56
CN(OC)C(=O)Nc1ccc(cc1)C1CCCCC1,4.08
FC(F)(F)c1[nH]c2cc(Cl)cc(Cl)c2[n]1,3.49
[H:25][C@:24]12[CH2:23][CH2:22][C@@H:14]([C@H:15]([CH3:16])[CH2:17][CH2:18][C:19]([OH:21])=[O:20])[C@:12]1([CH3:13])[CH2:11][CH2:10][C@@:8]1([H:9])[C@@:26]2([H:27])[C@H:28]([OH:29])[CH2:30][C@:31]2([H:32])[CH2:1][C@@H:2]([OH:3])[CH2:4][CH2:5][C@@:6]12[CH3:7],4.15
CC1=N(=O)ON=C1C(=O)OC,0.56
Fc1ccccc1C2=NCC(=O)Nc3ccc(cc23)N(=O)=O,2.15
CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1NC(N)=NC2=O,-0.3
CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1,2.585
COP(=O)(Oc1ccc(cc1)[N+]([O-])=O)OC,1.33
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
C1N=C(N)OC1CN(C2)CCN(C2)c3c(OCC)cccc3,1.21
CO[C@H]1[C@@H](O)C[C@@H](O[C@@H]1C)O[C@H]1[C@@H](O)C[C@@H](O[C@@H]1C)O[C@H]1[C@@H](O)C[C@H](O[C@H]2CC[C@]3(C)[C@H]4C[C@@H](O)[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@@H]3C2)C2COC(=O)C=2)O[C@@H]1C,1.8
COc1cccc(CCl)c1,2.68
CN1\C(=C(\O)NC2=NC=CC=C2)C(=O)C2=C(C=CC=C2)S1(=O)=O,1.98
C1C(=O)C=C2CCC3C4CCC(OC(=O)C)(C(=O)CO)C4(C)CC(=O)C3C2(C)C1,2.45
COC(=O)NC1=NCC(c2cc(Br)ccc2)N1,2.09
CN(C)NC(N)=S,-0.3
CC[C@@H](NS(=O)(=O)C1=CC=C(C)C=C1)C(=O)OC1=CC=C2C(OC(=O)C3=C2CCCC3)=C1,3.08
C1COP(Oc2ccccc2)O1,1.42
CC(=O)C1=CC=C(C=C1)N1CCN(CC1)C(=O)\C=C\C1=CC=C(C)O1,4.3
O=C1NC(=O)NC(=O)C1(CC)C2=CC(C3)CCC3C2,2.53
COc1cccc2ccc[n]c21,1.84
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)(CO)N=O,-0.52
OCc1cnc(C)c(O)c1C=NNC(=O)C2=CC=CS2,2.11
O[C@@H]1[C@@H](CCC2=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]1CC1=CC=CC=C1,3.1354942
COC1OC(CO)C(OC)C(O)C1NC(=O)C(N)CC(C)C,-1.46
O=C1NC(=O)NC(=O)C1(CC)C(C)CC(O)C,0.35
NC1=C2N=CN([C@@H]3O[C@H](CO)C=C3)C2=NC=N1,-0.5
CCNc1[n]c(NC(C)(C)C)[n]c([n]1)OC,3.0700000000000003
Cc1ccccc1N1CCNCC1,2.14
CCCCC(=O)c1ccncc1,2.0
CCC#CCO,0.9
Nc1nnnn1c2ccc(Cl)cc2,1.41
CC1(C)CNC(NC1)=NN=C(/C=C/c1ccc(cc1)C(F)(F)F)/C=C/c1ccc(cc1)C(F)(F)F,2.31
COc1cc(cc(OC)c1O)C(O)=O,1.04
NC1C=CC2=CC=C3CC=CC4=CC=C1C2=C34,4.31
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)CN(C)[C@@H](C)[C@@H](O)[C@]1(C)O,3.87
[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
CNC(=S)NNc1ccccc1,1.17
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)C)O)F)C,0.49
CCCCOCCCNc1ncnc2n(cnc12)C3OC(CO)C(O)C3O,1.3
CC(C)COC(=O)C(=C1SCCS1)C(=O)OC(C)(C)C,4.53
CC12CCC3C(C2CCC41CCC(=O)O4)C(CC5=CC(=O)CCC35C)C#N,1.67
NC1=NC(F)=NC2=C1N=CN2C1OC(CO)C(O)C1O,-0.8
CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1,3.1
CC[C@]1(NC(=O)NC1=O)C1=CC=CC=C1,1.53
CNCC(F)(F)F,0.55
CC(C)N\C(NS(=O)(=O)C1=CN=CC=C1NC1=CC=CC(I)=C1)=N/C#N,2.51
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
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
NC1=NC(N)=C2N=CN(C3CC(N=[N+]=[N-])C(CO)O3)C2=N1,0.12
[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
C1=CSC(=C1)CC2=C(NC3=C2N=C(NC3=O)N)N,1.01
OC(CCCN1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1,4.3
CN(C)C(N(C)C)=S(I)c1c(Cl)cc(Cl)c(Cl)c1,0.68
CC(=NNC(=O)c1ccc(cc1)N(=O)=O)c2cnccn2,2.1
COC(=O)C12OCC34C1C(OC(=O)\C=C(/C)C(C)C)C(=O)OC3CC1C(C)=C(O)C(=O)CC1(C)C4C(O)C2O,1.66
CCCC1=CC(=C2C=C(C=CC=C12)C(C)C)S(=O)(=O)O[Na],-0.45
c1cc(C(F)(F)F)ccc1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,3.77
c1ccccc1N(CC(F)(F)F)CC(F)(F)F,3.69
CC1=NN=C(SCC2=C(N3C(SC2)C(NC(=O)CN2C=NN=N2)C3=O)C(O)=O)S1,-0.58
NS(=O)(=O)c1ccc(cc1)S(=O)(=O)CCO,-0.85
C1=CN=CN1C(=O)OC(C(C)(C)C)COc2ccc(Cl)cc2,4.19
Oc1ccc(I)cc1,2.91
c1cc2S(=O)(=O)N=C(CCCC(=O)O)Nc2cc1C,0.33
CNC(=O)C1=CN(C)C(=O)C=C1NC1=CC=C(I)C=C1F,1.27
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
NC1CCCCC1,1.49
OCCONC(=O)C1=CC=C(F)C(F)=C1NC1=CC=C(I)C=C1F,2.27
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(C)=O)C(=O)CO,2.91
C=CCn1cncc1N(=O)=O,0.52
CN1CCC(CC1)=C1C2=NC=C(C=O)N2CCC2=CC=CC=C12,3.202
CC(C)CC(NC(=O)C)C(=O)NC(CCCN)C(=O)NC(Cc1ccccc1)C(=O)N,0.53
COC(=O)c1ccc(Br)o1,1.84
c1c2ccccc2c(c2ccccc21)-c1ccccc1,6.01
COCCN(\N=N\C1=C(N=CN1)C(N)=O)C(C)(C)C,1.14
c1ccccc1C(C(C)C)CNC,3.12
CC(C)CCOC(=O)CC(C)C,3.62
CCC(=O)Cn1c(C=Cc2occc2N(=O)(=O))ncc1,1.27
CN(C)c1cc(Cc2c[n]c(N)[n]c2N)cc(c1)N(C)C,1.6
COc1cc2c(OC(C)C)c([s]c2cc1)C(=O)Nc1[nH][n][n][n]1,1.78
CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(C2O)N(C)C)C(CC=O)CC(C)C(=O)C=CC(C)=CC1OCC1OC(C)C(O)C(OC)C1OC,1.0
CCC(=O)NN,-1.0
C[N+]1=CC=CC2=CC=CC=C12,-2.64
COc1cc(OC)ccc1CC(N)C,1.75
N1C(=O)NC(=O)C=C1C(=O)OCCC,1.1
OCC1OC(CC1O)N1C=NC2=C(O)N=CN=C12,-1.71
CC(C)(C)C1=CC=C(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)C=C1,7.1
CCCC/C(=N\NC(=NC1=CC=CC=C1)N)/C,2.05
C1=C(OC(=C1)[N+](=O)[O-])/C=C/2\C(=O)NC(=O)S2,0.63
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
CCOCCOC(=O)C(=C(NCc1ccc(Cl)cc1)C(C)C)C#N,4.05
CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](C)N,-2.6
O=C1NC=CC=C1,-0.58
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
CC(=O)Oc1cc(ccc1)[N+]([O-])=O,1.82
CCCCCC(=O)c1ccncc1,2.9
ClC1=CC(NCN=O)=CC(Cl)=C1OCC#C,2.8
ClC1=CC(Cl)=C(C(Cl)=C1)C1=C(Cl)C=CC=C1Cl,5.81
CC(C)c1ccccc1NC(=O)C,1.71
CN1C(=S)S\C(=C/C2=CC=C(O2)[N+]([O-])=O)C1=O,1.06
C1CCCCN1CCC(C(=O)N)(c2ccccc2Cl)CCN(C(C)C)C(C)C,4.78
Oc(ccc(c1)C(CCCC2)C2)c1,4.22
Nc1c2ccccc2ccc1S(O)(=O)=O,-0.97
CC(C)(C)C(=O)OCCOCn1cnc2C(=O)NC(N)=Nc12,0.3
n1cc(Cl)ccc1C2=C(C(=O)OC)C(C(=O)OC)=C(C)N2,2.7
CCOC(=O)C1=CC=C(C)C=C1O,3.6
CCOC(=O)C1CCN(CC1)S(=O)(=O)C1=NN2C(=N1)N=C(C)C=C2C,2.71
CN(CCCOCCOCCC1=CC=CC=C1)CCC1=C2SC(=O)NC2=C(O)C=C1,2.44
c1cc2N=NN(C(CC)C(=O)N)c2cc1,0.88
Clc1cc(Cl)c2oc3c(c2c1)c(Cl)c(Cl)cc3Cl,6.29
CCC(O)C(C)(C)C,2.27
N#CC(=Cc1ccco1)C#N,1.4
CC(=O)Oc1ccccc1C(=O)OCC(=O)OCC,1.67
CCC1=CC=CC(N)=C1,1.85
c1cc(N(=O)(=O))oc1C=CC(=O)NC,0.98
OC1CC(C)(OO2)OC3OC(OCC)C(C)C4C23C1C(C)CC4,2.7
CN(C)C=O,-0.97
c1ccccc1C(=O)OCC(=O)N2CCC2,1.2
COCCC(=O)N(C)C1=CC=C(C=C1)S(=O)(=O)N(C)C,0.33
CCCCCCCCCCCCCC[N+]1=CC=CC=C1,1.32
CN(C)P(=O)(N(CC)CC)N(C)C,0.66
C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)CCl)O)[N+](=O)[O-],0.59
CCCCCCN1CCCC1=O,2.6
c1ccccc1C=NNC(=S)N,1.86
CC2(C)Oc1ccc(C#N)cc1C(C2O)N3CCCC3=O,2.21
CCN1C(=O)\C(=C2/SC(=S)N(CC3=CC=C(OC)C=C3)C2=O)C2=CC(Br)=CC=C12,6.96
S1C(N)=NC(C)=C1C(=O)CCN2CCCC2,1.74
FC(F)(F)C(F)(F)C(F)(F)F,3.0
[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
Brc2ccc(Br)c(N=C1NCCN1)c2,2.71
CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)CN1C=NC2=C(N)N=CN=C12)OC1=CC=CC=C1,1.6
CC(CC1=CC=CC=C1)OCCCS(=O)(=O)CCNCCC1=C2SC(=O)NC2=C(O)C=C1,1.81
c1cc(C2=NC=C(Cl)N2)ccc1OCC(O)CNCCc3cc(OC)c(OC)cc3,2.4
OCCCNC(=O)Cn1cnc(n1)N(=O)=O,-1.27
C1CCOCC1,0.95
CN(C)\N=N\C1=CC=C(\C=C\C(O)=O)C=C1,2.66
"CC1C=CC(=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](C)[C@H](O)CC(=O)O[C@H](CC)C(CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2OC)C=1 |c:66,t:2|",1.63
CC1=CC=C(CO)C(\C=N\NC(=O)C2=CC=C(O)C=C2)=C1O,2.56
O/N=C\c1c[n][n][s]1,0.86
O=C1NC(=O)NC1c2cnccc2,-0.95
CC6OC(OC4CCC3(C=O)C2CCC1(C)C(CCC1(O)C2CCC3(O)C4)C5=CC(=O)OC5)C(O)C(O)C6O,-0.48
COC1=C[C@]23CCCN2CCC4=CC5=C(C=C4[C@@H]3[C@@H]1O)OCO5,0.84
CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(O)(=O)=O,3.95
n1c(N)nc(N)nc1c2cc(SC)ccc2,2.16
CCCN(CC)CC(F)(F)F,2.38
CC(C(=O)N(C)C1=CC=C(C=C1)S(=O)(=O)N(C)C)S(C)=O,-0.67
COC(=O)C(N)CC1=CC=C(O)C=C1,0.29
c1ccc2NC(C)=Cc2c1OCC(O)CNC(C)C,2.3
COC1=CC=C2OP(=O)(OCC3OC(C=C3)N3C=C(C)C(=O)NC3=O)OCC2=C1,0.36
C1CC(=O)NC1C(=O)NC(C(=O)N2C(C(=O)N)CCC2)CC3=CN(C(=O)OCCCCCCCC)C=N3,1.82
C\C=C\C(=O)OC(CNC(C)C)COC1=CC=CC=C1OCC=C,3.65
ClC[C@@H]1CO1,0.45
[H:26][C@:25]1([OH:27])[CH2:24][C@:22]2([CH3:23])[C@@H:10]([CH2:11][CH2:12][C@:13]2([OH:14])[C:15](=[O:16])[CH2:17][O:18][C:19]([CH3:21])=[O:20])[C@:8]2([H:9])[CH2:7][CH2:6][C:5]3=[CH:4][C:2](=[O:3])[CH2:1][CH2:31][C@@:29]3([CH3:30])[C@@H:28]12,2.19
COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C,3.26
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CCCC)C(=O)CO,3.6
COC(=O)Cc1ccccc1,1.83
S1C(C)=C(C)N=C1c2ccc(C(C)C(=O)O)cc2F,3.74
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(=O)NCC(=O)NC(C(C)C)C(=O)N,-1.33
COC(=O)c2c(Oc1nc(OC)cc(OC)n1)cccc2C(C)=NOCC(F)(F)F,3.39
C1=CC2=CC=C3C=CC=NC3=C2N=C1,1.915
Cc1ccc(cc1)C(=O)C(C)CN1CCCCC1,3.65
FC(F)(c1cc(C2CNCCO2)ccc1)F,2.18
COC1=C(N=CN1)N(=O)=O,0.13
NS(=O)(=O)c1ccc2NC(C(Cl)Cl)NS(=O)(=O)c2c1,0.51
CCNNC(N)=O,-1.62
Cc1c[n]c[n]c1,0.085
CC1=CC=C(C=C1)N1[C@H]2CS(=O)(=O)C[C@H]2N(C1=O)C1=CC=CC(Cl)=C1,3.56
Clc1ccc(cn1)N2CCNC2=CN(=O)=O,-0.23
[CH2:1]1[CH2:2][S:3][CH2:4][CH2:5][O:6]1,0.6
C1CCC(CC1)OC(=O)N2C=C(N=C2)C[C@@H](C(=O)N3CCC[C@H]3C(=O)N)NC(=O)[C@@H]4CCC(=O)N4,0.6
CNN1C=C(C(O)=O)C(=O)C2=C1C=C(N1CCNCC1C)C(F)=C2,0.23
COC(=O)CC(=O)OC,-0.05
COc1ccc(cc1)OC(=O)NC,1.2
CON(C)C(O)=NC1=CC=C(Cl)C(Cl)=C1,3.2
OCCNC(=O)c1c(I)c(N(CC(O)CO)C(=O)C(O)CO)c(I)c(C(=O)NCO)c1I,-2.65
CCc1ccccc1CC,3.72
[N-]=[N+]=N[C@H]1C[C@@H](O[C@@H]1CO)[n]1c[n]c2c(N)[n]c[n]c12,0.35
CCCCCCCc1ccncc1,5.0
Ic1ccccc1C(=O)Nc2ccccc2,2.85
c1cc(N)ccc1S(=O)(=O)c2c(OC)cc(OC)cc2,1.64
c1cc(Cl)ccc1Oc2c(Cl)c(Cl)cc(Cl)c2Cl,6.41
COC(=O)C1=CC(=O)NC(=O)N1,0.63
CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,6.0
C1CC2=CC=CC3=C2C2=C(C=CC=C12)C=C3,4.92
OC(=O)c1ccc(N=NN(C)Cc2ccc(C(#N))cc2)cc1,3.6
N#Cc1cc2[n]cc[n]c2cc1,1.01
c1ccc(cc1)c2cccc(n2)c3ccccc3,4.82
CC(C)n1cccc(O)c1=O,0.79
CCC1COC(Cn2cncn2)(O1)c3ccc(cc3)C(=N)N,0.85
C\C=C\C#CC#CC1=CC=CC=C1,4.76
n1c(C)c(C(#N))cc(C(#N))c1Nc2c(N(=O)(=O))cc(N(=O)(=O))cc2C(F)(F)F,2.8
n1nc(OCC)ccc1,0.63
Clc1cc(Cl)c(Cl)cc1Oc2c(Cl)c(Cl)c(Cl)cc2,7.01
Clc1ccc(cc1)Oc1c(Cl)cccc1Cl,5.3
CC(=O)Oc1ccccc1C(=O)OCC(=O)N(CC)CC,1.16
[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
CC1=CC(=O)C(=CC1=O)C(C)C,2.2
NC(N)=NC1=NC(=CS1)C1=CC=C(N)C=C1,1.08
COC(C)=O,0.18
c1c(Br)cccc1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,3.49
[O-][N+](=O)\C=C\C1=CC=CO1,1.56
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
CON=C(C(=O)NC1C2SCC(COC(C)=O)=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)C1=CSC(N)=N1,2.62
CN1C=C(C(N)=O)C(NC2=CC=C(I)C=C2F)=CC1=O,1.28
ClC1=CC=CC=C1C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1,6.2
COCCCNC(=O)C1=CC(Br)=C(C)C(C)=C1C,2.93
CC1=NOC(CN=O)=N1,0.47
CCCC=C,2.795
[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
Cc1ccc(cc1)C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C,3.15
COC1=CC=C2C[C@H]3NCC[C@@]45[C@@H](OC1=C24)[C@H](O)C=C[C@@H]35,0.69
Brc1ccccc1C(=O)N(C(C)(C)C)NC(=O)c2ccccc2,2.69
CC1=N(=O)ON=C1N,-0.17
c1cccc2[nH]c3ccccc3c21,3.6
CN(CC#C)\N=N\C1=C(NC=N1)C(N)=O,0.33
CC(C)(C)C1=CC(CC2=CC=CC=C2)=NN1,4.35
CC(C)=CCCC(C)(O)C=C,2.97
CCS(=O)(=O)CCSP(=S)(OCC)OCC,1.87
CC1=C(O)C(=O)C=CN1,-0.49
N1=NN(Cc2ccccc2)N=C1Oc(c3)ccc(c3)NC(=O)N(C)C,2.25
Clc1ccc2oc3cc(Cl)c(Cl)cc3c2c1Cl,6.23
OC(=O)c1cc2ccccc2o1,2.41
CCOC(=O)CCC(=O)O[Pt]1(Cl)(Cl)(NCCN1)OC(=O)CCC(=O)OCC,-0.32
OC1=CC=C(C(=S)NC2=CC=C(F)C=C2F)C(O)=C1,3.54
CNC(=O)Oc1cc(cc(c1)C(C)C)C(C)C,3.79
[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
Cc1ccc(N)cc1N,0.14
BrC1=CC=CC(Br)=C1Br,4.98
C1=CC2=NN(C3CCCCC3)N=C2C=C1NC(=O)c4cc(OC)c(OC)c(OC)c4,4.45
Cc1cccc2C(=O)N(CCON(=O)=O)COc12,2.48
CCCCCC(=O)O[Pt]1(N)(N)(OC(=O)CCCCC)OCC(=O)O1,0.3685
CCC(C)NC(=O)C(\SC)=C\C1=CC=CC=C1,3.03
C[C@H]1[C@@H]2CC[C@H](C[C@H]2C3=C(N1)C=C(C=C3OC(=O)C)OC(C)CCCC4=CC=CC=C4)O,5.7
COCC(O)Cn1cc(nn1)N(=O)=O,-0.36
Clc1cc(-c2cc(Cl)ccc2)c(Cl)cc1,5.76
C1(=O)C2C(C3)C=CC3C2C(=O)N1CCCCN4CCN(c5ncccn5)CC4,1.36
[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
CC1CC(=O)NN=C1c2ccc(cc2)n3cnc4CCCCc34,2.52
CC#CN,-0.43
CCc1cc2C(=NCC(=O)Nc2cc1)c1ccccc1F,2.92
N1C(=CC2=CC=CC=C12)C1=NC=CC=C1,3.33
COCO\N=C\NC1=CC(Cl)=C(OCC#C)C(OCC#C)=C1,2.2
Cc1cc(C)c(cc1)S(=O)(=O)c1ccc(N)cc1,2.71
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
c1c(C)cc(C)cc1C2C(=O)c3ccccc3C2=O,4.02
OC(=O)c4cn(c1cccc(c1)C(F)(F)F)c3cc(N2CCNCC2)c(F)cc3c4=O,0.24
O=[S@@](C1=CC=CC=C1)C1=CC=C(C=C1)N=C=S,4.4
c1cc(C(=O)O)ccc1N=NN(C)Cc2ccccc2,4.04
Clc1ccc2SC(=O)N(CC(=O)N3CCN(CC(=O)O)CC3)c2c1,-0.71
COC(=O)/C(=N\NC1=CC(=C(C=C1)Cl)C(F)F)/C#N,3.8
C(CCl)N(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O)N=O,-0.66
[I-].CCCCCCCC[n+]1ccccc1C,-0.77
CN(C)C(=O)c1ccoc1,0.24
CCCC1=CC=C(OC(=O)NC)C=C1,2.72
COC1=CC=C(CCNCC(O)COC2=CC=C(C=C2)C2=NC(CN3CCOCC3)=CN2)C=C1OC,2.4
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)N,-1.82
CC(C)OC(=O)C(=C/C1=CC=CC=C1)\S(=O)(=O)C1=CC=C(C=C1)N(=O)=O,3.62
COc1ccc2cc(CC(=O)OCC(=O)N3CCCC3)ccc2c1,2.71
CCOC(=O)CC(=O)\C=C\C1=CC=C(C)C=C1,2.63
CCOc1ccccc1NC(=O)OCCN1CCOCC1,2.27
c1nc(C)nc(C)c1NS(=O)(=O)c2ccc(N)cc2,0.59
OC(=O)C1CSC(=N1)c2cc(O)ccc2O,0.9
CCCCCCCNc1ns(=O)nc1NCCSCc2ccc(CN(C)C)o2,3.91
S1C=CN=C1c2ccc(C(C)C(=O)O)cc2C(F)(F)F,3.06
[Cl-].CC\C=C\COC[N+]1=C(\C=N\O)N(C)C=C1,-1.3
N1C(=O)CCC1C(=O)NC(C(=O)N2C(C(=O)N)CCC2)CC3=CN(C(=O)OC4CCCCC4)C=N3,0.6
CC(C)C[C@@H](C(=O)O)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],3.25
CCC1(C)C(=O)NC(=O)NC1=O,0.08
c1c(Cl)cc2C(c3ccccc3Cl)=NC(C)C(=O)N(C)c2c1,3.4
O=C(N\N=C\C1=CC=CO1)NC1=CC=CC=C1,2.52
CCCC(C)C,3.738
NC(=O)\C=C\C1=CC=CC=C1,1.41
COC1NCCN2C=C(N=C12)C1=CC=C(C=C1OC)S(C)=O,1.49
n1c(N)nc(N)c(Cc2c(Br)ccc(OC)c2)c1,2.0
O=C(NCCCCNC(=O)N(CCCl)N=O)N(CCCl)N=O,0.9
C1C(C)CCCC1(c2ccccc2)N3CCCCC3,5.86
c1cc(c2ccncc2)ccc1C(O)(c3ccc(F)cc3)CN4CCOCC4,2.82
[O-][N+](=O)c1cc(ccc1)C(F)(F)F,2.62
CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0.09
CCCCCl,2.6043333333333334
OC(=O)C1=CN=CC=C1,0.36
[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
N(=O)(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1ONCCCC,2.05
NC(CC1=CC=C(N)C=C1)C(O)=O,-2.2
CC(C)(C)N(=O)=Cc1ccc(cc1)N(=O)=O,1.4
c1c(CN2CCN(C)CC2)cccc1COc3ccccc3,3.05
O=C(Nc1cc(Cl)c(Cl)cc1)C1CC1,3.73
NCC#N,-1.37
OCC(NC(=O)C(Cl)Cl)C(O)C1=CC=C(C=C1)N(=O)=O,1.14
CCOC(=O)C(=C/C1=CC(OCC)=CC=C1)\C(C)=O,2.71
O=C1CN=C(c2cc(Br)ccc2N1)c1ccc(Br)cc1,4.04
CN(C)P(=O)(N1CCCC1)N(C)C,0.82
CCCNc1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl,4.09
C1=CC2=NN(C3CCCC3)N=C2C=C1NC(=O)CCl,2.78
C1CC(C)(OO2)OC3N(CCC)C(=O)CC4C23C1C(C)CC4,3.4
Brc1cc3cccc4ccc2cccc1c2c34,5.84
CCC(OC1=CC=CC=C1)C(=O)NC1C2SC(C)(C)C(N2C1=O)C(O)=O,2.65
N1C=Nc2n(COC(=O)CCC)ncc2C1=O,0.6
c1ccc2OCCOCCOCCOCCOCCOCCOc3ccccc3OCCOCCOCCOc2c1,1.45
Nc1cc(O)c(cc1)C(=O)Oc1ccccc1F,3.29
c1ccccc1NC(=O)NC2C(O)OC(CO)C(O)C2,-0.61
c1ccccc1C(O)(CC)C(=O)N,1.2
CC(C)c1ccc(cc1)[N+]([O-])=O,3.45
CC(=NOC)c1cccc(Oc2[n]c(cc([n]2)OC)OC)c1C(=O)OC,2.84
CN(C)C1=CC=C(C=C1)C1=NC2=C(S1)C=C(C=C2)C#N,3.2
CC(=O)NC(C(C)C)C(=O)NC(CCC(=O)N)C(=O)N,-1.82
OCC[n]1[n]c2ccccc2[n]1,0.92
OC(=O)CCCCCON=C(c1cccc(c1)C(F)(F)F)c2ccncn2,3.55
CC(C)N(C(C)C)C(=O)CSC1=NN=C(NCC2=CC=CC=C2)S1,4.09
[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
[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
CCOCCN1C(=NC2=CC=CC=C12)N1CCCN(C)CC1,2.6
CC1=CC=C(C=C1C)N1C(=O)C2=CC3=C(C=C2C1=O)C(=O)N(C3=O)C1=CC=C(C)C(C)=C1,4.83
CNC(=O)Oc1ccccc1OC(C)C,1.5066666666666666
ClCCN(N=O)C(=O)NC1C(OC(=O)C)C(COC(=O)C)OC(OC)C1OC(=O)C,0.67
COc1ccc2CCC(NC(=O)C)c3cc(=O)c(OC)ccc3c2c1OC,1.02
OC(=O)CCCCO\N=C(\C1=CC=CC=C1)C1=CN=CN=C1,2.65
Clc1cc(Cl)c(Cl)cc1Oc1c(Cl)cccc1Cl,5.98
o1c(N(=O)(=O))ccc1C=C2SC(=O)N(CC)C2(=O),2.29
CC1(C=C(C(N1[O])(C)C)CN(C)CCN(C)C)C,0.91
CCN(CC)C(=O)N(C)SN(C)C(=O)O\N=C(\C)SC,3.2
NC2=NCC(CN1CCC=CC1)O2,0.19
OC(=O)c1cc(ccc1)C(O)=O,1.66
CC(C)(O)CCS(=O)(=O)c1ccc(cc1)S(N)(=O)=O,-0.09
c1(S(=O)(=O)N)ccc(Cl)cc1NC(=O)C(C)C,1.87
CCOC(=O)c1cc(ccc1)[N+]([O-])=O,2.35
CCCCCCCCN1C(=O)NC(=O)C(N)=C1N,2.05
CN1C(=O)N(c2ccccc2)C(C)=C(C1=O)N(CC)CC,2.19
Clc1cc(C(F)(F)F)ccc1Oc2cc(OC(C)C(=O)OCC)c(N(=O)(=O))cc2,4.53
C1C2CCC1CC2Cl,3.35
NC(=O)c1c(OC)cccc1OC,-0.22
Nc1ccccc1S(=O)(=O)NC(=O)C(CC)CC,1.64
n1c(c2ccccc2)c(c3ccccc3)nc(Cc4c(OC)cccc4)c1,5.18
CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@]12C,2.19
NC(=O)c1c[n]cc(Cl)[n]1,0.28
OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O,1.3
CC(C)CC(NC(=O)C(N)CC1=CNC2=CC=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C)C(=O)NC(C)C(O)=O,-0.32
CCC=CCCOC(=O)C1=C(O)C=CC=C1,4.8
O1C(CO)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1N2c3ncnc(OC)c3N=C2,3.61
CC(C)CC(N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(O)=O,-0.12
c1ccccc1CC(CCC)N,2.79
c1ccccc1CN2C(=O)NC(=O)C2(=O),1.19
O=C1CCC(=O)N1c2ccccc2Cl,0.56
CCCCCNC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,3.64
[NH3+][C@H](CC1=CNC2=CC=CC=C12)C([O-])=O,-1.04
S=C=Nc1ccc(cc1)C=Cc1ccccc1,5.85
CCOc3cc2ncnc(Nc1ccccc1F)c2cc3OCC,3.02
Ic1ccccc1OC2OC(CO)C(O)C(O)C2O,0.27
COc1ccc(cc1)NS(=O)(=O)c1ccc(N)cc1,1.545
Clc1ccc(cc1)-c1c(Cl)cccc1Cl,5.75
Oc1ccccc1C=Nc2ccccc2,3.09
CCOC(=O)c1ccccc1O,2.95
c1[n]ccc[n]1,-0.4
C1CC(C)(OO2)OC3N(C)C(=O)CC4C23C1C(C)CC4,2.76
COC1=CC=CC(NC(=O)CSC2=NN=C3C=CC=CN23)=C1,2.45
CC1=C(C(C2=CC=CS2)C2=C(O)CCCC2=N1)C(=O)N1CCCCC1,3.37
COC1=CC=C(C=C1)NC(=O)N=C(N)N,0.56
[Cl-].CCN(CC[N+]1=C(\C=N\O)N(C)C=C1)S(C)(=O)=O,-2.72
NC1=NC(=O)N(C=C1)[C@@H]1CC[C@H](CO)O1,-1.3
[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CS1)C(O)=O,-0.205
COC1=CC(\C=N\O)=CC=C1OCCOC(=O)C1=CC=CC=C1,2.94
[CH2:1]1[N:1]=[CH:1][N:1]=[N:1]1,-0.58
NC1=NC=NC2=C1N=CN2C1OC(CO)C(N=[N+]=N)C1N=[N+]=N,0.8
CC1=C(O)C(=O)C=CN1CCC(=O)NCCC,-0.4
[Cl-].CN1C=C[N+](CC2CCCCN2S(=O)(=O)C2=CC=CC=C2)=C1\C=N\O,-1.01
C1C(=O)C2(C)C3OC(=O)C(=C)C3CCC(C)C2(O)C1,0.83
[O-]N1N=C[N+](=O)c2ccccc12,-0.8
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
C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C)O,2.99
CCC(=O)N(C1=CC=CC=C1)[C@]2(CCN(C[C@H]2C)CCC3=CC=CC=C3)C(=O)OC,4.22
CCOC(=O)C1=C(C)NC(C)=C1C(=O)COC(=O)C1=CC=C(F)C(=C1)S(=O)(=O)N1CCOCC1,3.63
OC(=O)CCCON=C(c1ccccc1)c2ccncn2,1.95
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1NC(=O)OCC1=NC=CC=C1,-2.0402207
OCc1c2ccccc2cc2ccccc21,3.04
c1cccc2c1c1ccccc1c1ccccc12,5.49
Clc1ccc(cc1Cl)N2C(=O)CCC2=O,1.35
O=C1N(C2OC(CO)C(F)C2)C=CC(N=CN(C(C)C)C(C)C)=N1,1.14
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)N,-0.73
CN(C(N)=S)c1ccccc1,0.85
CC(C)C[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(O)=O,-1.32
[O-][N+](=O)C1=CC(\C=N\N2C(=O)C3=CC=CC=C3C2=O)=C(Cl)C=C1,4.03
CN(C)N=NC1=CC2=C(NN=C2)C=C1,2.36
[Cl:4][C@H:3]1[CH2:5][CH2:6][CH2:7][CH2:8][C@H:2]1[Cl:1],3.18
C[C@@H]1NC2=C(C=C(C(Cl)=C2)S(N)(=O)=O)C(=O)N1C1=C(C)C=CC=C1,4.1
[Na+].CCCCCCCCCCCCS([O-])(=O)=O,0.96
c1cc(OC)cc(OC)c1C2=Nc3ncc(N)cc3N2,1.62
Clc1ccc(Cl)cc1,3.4293333333333336
CC(=O)COc1ccccc1,1.04
CCOC(=O)\C=C\C(=O)OCC,2.12
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CCC2=O,3.6
NC(=O)C(F)(F)F,0.12
COC(=O)C1=CC=C2NC=CC2=C1,2.58
C(F)(F)(F)CC(C)CCO,1.61
c1cc(Cl)cc(N(=O)=O)c1SCC(=O)OC,2.24
COC1CC(Cl)C(Cl)C(Cl)C1Cl,2.99
CN(C)N=Nc1nccs1,1.27
CC(C)(C)c1[n][n]c(N)o1,0.48
NC(=O)OCc1ccc(Cl)cc1,1.97
NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1,0.98
C1CN(c2ncccn2)CCN1CC3OC(N)=NC3,0.21
CC(C)C(=O)NN,-0.63
CNNC(N)=O,-2.2
NCC(=O)NC(CC1=CNC2=CC=CC=C12)C(N)=O,-0.48
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)CCC5=CC(=O)C=C[C@]35C)O,0.11
c1cc(N(=O)(=O))c2cccn(=O)c2c1,0.49
ONC(=O)C(Cc1ccccc1)C(=O)NCc2ccc(F)cc2,1.8
NC(=O)N(CCCCCCN(N=O)C(=O)N)N=O,0.58
CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,7.525
CCN1C(=O)NC(C1=O)C1=CC=CC=C1,1.05
O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O)C(O)=C1,0.67
C1=C(Br)N=C(N(=O)=O)N1CC(O)COC,0.46
n1c(NCC2CC2)nc(Cl)nc1NCC,2.85
NC1CCC2=CC=CC=C2C1O,0.835
CCCCC(CC)CO,2.84
Clc1ccc(cc1)N2CCN(CC2)CCn3nnc4ccccc34,3.4
CCN1N=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12,1.5
c1nc(N)nc(N)c1Cc2c(I)c(OC)c(OC)c(OC)c2,1.79
COC1C(CC(=O)OC(C)CC2OC2C=CC(=O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(C1O)N(C)C)OC(C)=O,3.04
Nc1[n]c(cc(N)[n+]1[O-])N1CCOCC1,0.36
[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
CCc1cc(CC)ccc1,4.57
COc1cccc(OC)c1O,1.15
CC(C)CC([NH3+])C(=O)NC(CO)C(=O)NC(CC(C)C)C([O-])=O,-2.35
CC1=CC(O)=C(C=C1)C(C)(C)C,4.11
CCOc1ccc(NC(=O)OC(CC)C#C)cc1OCC,3.07
C1CCC2OC2CC1,1.26
NC(=O)NS(=O)(=O)c1ccc[n]c1,-0.65
C[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(C1=CC=CC=C1)C1=CC=CC=C1,3.61
CC1(C)C2CCC3(C2)C1C1(CCC3(C)C)OCCO1,5.69
[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
OC(=O)Cc1ccc(cc1)C1CCCCC1,3.91
c1c(C(F)(F)F)cccc1OC2OC(CO)C(O)C(O)C2O,0.49
[Na+].CC1(C)\C(=C\C=C\C=C\C=C\C2=[N+](CCCCS([O-])(=O)=O)C3=C(C=C4C=CC=CC4=C3)C2(C)C)N(CCCCS([O-])(=O)=O)C2=C1C1=CC=CC=C1C=C2,-0.29
CC(=O)N\N=C\C1=C(O)C(C)=NC=C1CO,0.65
CC(C)NC[C@@H](O)C1=CC=C(NS(C)(=O)=O)C=C1,-0.47
COc2ccc1cc(ccc1c2)C(C)C(=O)OCOC(C)=O,3.4
CS(=O)(=O)N(c1ccccc1N(=O)=O)S(=O)(=O)C,0.81
CCCCCCCCCC[N+]1=CC=CC=C1,-0.72
CCN(CCO)c1ccccc1,2.1
CC1(C)SC2C(NC(=O)C(C(=O)OC3=CC4=C(CCC4)C=C3)C3=CC=CC=C3)C(=O)N2C1C(=O)O[Na],0.16
CC1(C)OC(=O)C(=CC2=CC=C(S2)[N+]([O-])=O)C(=O)O1,3.04
COC1=C(OCCOC(=O)\C=C\C2=C(OC)C=CC=C2)C=CC(CN=O)=C1,3.56
c1cccc2[nH][n][n]c21,1.39
c1ncccc1CC(=O)NN2CCC=CC2,0.05
CN(C)c1ccc(cc1)N=C=S,3.96
NC(=O)c1ccc(OC)cc1,0.86
CCOC(=O)C1=C(NC(=O)CSC2=NN=C(C)S2)SC2=C1CCCCC2,5.03
OC(=O)C(N1C=CC=C1)C1=CC=CC=C1F,2.45
[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
O1N=C(CCC3)C2=S1ON=C23,1.1
COC(=O)C1=CC=C(OC(=O)C2=CC(OC)=CC(OC)=C2)C=C1,4.64
Nc1nnnn1c2cccc3ccccc23,1.72
O=C(Nc1ccccc1)Nc1cc(Cl)c(Cl)cc1,4.7
CCN(CCCC)C(=O)SCCC,3.83
NC1=C2N=CN([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)C2=NC=N1,-1.05
CCCCNCc1ccc(cc1)S(=O)(=O)c2csc(c2)S(N)(=O)=O,2.27
CC(=O)Nc1ccc(cc1)Oc1ccccc1,3.13
O1CCN(C)C(C)C1(OCC)c2ccccc2,2.27
COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CCN3C.OP(O)(O)=O,-1.4
Cl[Pt]1(Cl)(NCCN1)(OC(=O)CCC(=O)NC1CCCC1)OC(=O)CCC(=O)NC1CCCC1,0.61
[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
C\C(=N/NC(=O)C1=CC(Br)=CC=C1)C1=NC=CN=C1,2.9
c1cnccc1C(=O)c2ccccc2OC,1.86
C1C(C)C2CCC3(C)OOC24C(C1)C(C)C(O)OC4O3,2.19
Cc3sc2c(C)cc1c(C)cc(=O)oc1c2c3C,4.09
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
CC1=C(C=C2C(=C1N(=O)=O)C(C)(C)CC2(C)C)N(=O)=O,4.4
Cc1cc2[n]c3SC(=O)Sc3[n]c2cc1,3.78
N[C@@H](CC1=CC=CC=C1)C(=O)NCC(O)=O,-0.5
COCCNC(=O)COC1=CC=C(C=C1)OCCNC[C@@H](COC2=CC=CC=C2)O,1.7
NS(=O)(=O)c1[n]c2ccc(Cl)cc2[s]1,2.1
CCN(CC)C2CCc1c(OC)cccc1C2C,3.47
CC1=CC(=O)C(O)=CO1,-0.59
N(C)(C)S(=O)(=O)c1ccc2N=C(C)NS(=O)(=O)c2c1,0.32
CCN1CCCC1CNC(=O)c2c(OC)ccc(OC)c2O,2.82
CS(=O)(=O)Nc3cccc(Cn1cnc2ccccc12)c3,2.08
COc1cccc(OC)c1C(=O)Nc2nnc(s2)c3ccccc3,3.5
[Br-].C[N+](C)(C)CC1CCOC1,-2.3
CC(=C)C(=O)OCCC[Si](OC)(OC)OC,2.1
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
[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
COc1cc(c(N)cc1)[N+]([O-])=O,1.94
[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
CNC(=S)NCCSCc1c[n]c[n]1C,0.32
O=CN1CCCC1,-0.32
CC(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(C)(C)C,-0.67
[O-][N+](=O)C1=C(C=CC=C1)C(=O)NCCN1CCN2CCC3NC4=CC=CC=C4C3=C2C1,1.8
CN1CC(=O)N=C1N,-1.88
CCCI,2.54
OCCN1CCN(CC1)C(=O)CN1c2cc(Cl)ccc2SC1=O,1.04
CCO[Si](CCC1CCC2C(C1)O2)(OCC)OCC,4.1
c1cc(OCC)ccc1NC(=O)NNC(=O)C,0.51
CC(=O)Nc1ccc(Cl)cc1F,1.91
c1[n][n]c(o1)-c1ccccc1,1.31
Clc1ccc(cc1Cl)Oc1cc(Cl)c(Cl)c(Cl)c1,6.855
[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1,2.4
CNC(=O)NCCCN1N=C(C=CC1=O)c1ccccc1,1.16
CC1=C(C=CC=C1)N(CC(O)CO)CC(O)CO,0.14
CC(=O)N(CCO)c1c(I)c(c(I)c(c1I)C(=O)NC(CO)CO)C(=O)NC(CO)CO,-2.33
OCCOCCOCCOC(=O)c1ccccc1,1.09
CCC=CC1=C(C=CC=C1)N(=O)=O,2.86
CCCCCC(=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,4.48
c1nc(O)c2cnn(COC(=O)CCC)c2n1,0.6
O=C(Cc1ccccc1)N1CCCCC1,2.44
CC[C@@H](C)C1=C(O)C=CC=C1,3.27
Oc1c(F)c(F)c(F)c(F)c1F,3.23
[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
CCCCOC(=O)Nc1cc(OCC)c(cc1)OCC,3.46
NC1=C2N=CN(C3CC(N=[N]#N)C(CO)O3)C2=NC=N1,0.35
O=C(CCl)N1CCOCC1,-0.6
Cc1ccc(cc1)S(N)(=O)=O,0.82
c1cc(C)ccc1N(=O)=NC(#N),2.39
S=C=Nc1ccc(Cl)cc1,3.91
CCN1C(SCC2=NN3C=NC4=C(C=NN4C)C3=N2)=NN=C1C1=NN(C)C(=C1)C(F)(F)F,3.85
BrC[C@H](Br)COP(=O)(OC[C@H](Br)CBr)OC[C@H](Br)CBr,4.39
CCN(CC)C(=O)OCc1ccccc1,2.93
N(C)(C)CCOC(=O)c1ccc(Cl)cc1,2.63
C1C(CCC)CN(CC)C1C(=O)NC(C(O)C)C2C(O)C(O)C(O)C(SC)O2,1.02
N1=CSC=C1C2=Nc3ccccc3N2C(=O)OCC(C)C,3.46
[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
c1cc(C)ccc1S(=O)(=O)N(C)C(=O)c2ccccc2,2.95
C[C@]12CC[C@H](C1(C)C)C[C@H]2O,3.01
C[C@H](OC1=C(Cl)C=C(Cl)C=C1)C(O)=O,3.43
COC(=O)c1ccco1,1.0
CCN(N=O)C(N)=O,0.23
Nc1[n]c2cccc(F)c2c(N)[n]1,1.19
CCC(N)C(=O)O,-2.54
CN1\C(NCC1(C)C)=N\C1=NC=C(S1)[N+]([O-])=O,2.35
NC1=NC(=O)N(C=C1)C1C=C(CO)C(O)C1O,-2.45
CNC(=O)OC,-0.06
CC(C)NC[C@H](O)COC1=CC=CC2=C1C1=C(N2)C=CC=C1,3.73
Cl[Pt]1(Cl)(Cl)(Cl)NC2CCCCC2N1,-1.055
O1C(CO)C(O)C(O)C(O)C1Sc2ccccc2,-0.56
n1c(N)nc(N)c(Cc2cc(OCC)c(N)c(OCC)c2)c1,1.69
Nc1nc(Cl)nc2n(cnc12)C3OC(CO)C(O)C3O,-0.37
CCc1ccc(O)cc1,2.5250000000000004
Cc2c1ccoc1cc3oc(=O)ccc23,2.33
Nc1cc2ccc[n]c2cc1,1.28
CCCNCC(=O)NC(=O)C=N#N,-0.24
c1ccc2C(c3ccccc3C(F)(F)F)=NCC(=O)Nc2c1,2.47
CCCCCCC(Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O,4.2
CC=CC#CC#CC=CC(=O)OC,2.45
CC(=O)c1ccc(cc1)C(O)=O,1.61
CCOC(CP(=O)(OCC)OCC)OCC,0.69
CC1=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC=C1,0.14
CC(=O)NC(CCC(N)=O)C(N)=O,-2.05
CCC(C)C(NC(=O)C(NC(=O)C(CC(C)C)NC(C)=O)C(C)CC)C(=O)NCC(=O)NC(C)C(N)=O,-1.65
OC(=O)C1=C(Cl)C(Cl)=CC=C1Cl,4.34
COC2Cc1c(O)cc(O)cc1OC2c3ccc(O)c(O)c3,1.0
n1c(N)nc(N)nc1c2ccccc2Br,1.26
CC1C(OC(=O)C)C(OC(=O)C)C(NC(=O)N(N=O)CCCl)C(OC(=O)C)O1,1.32
[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
Oc1c(Br)cccc1Br,3.36
c1ccccc1Nc1ccccc1,3.5
CC(C)[C@@H](NC(=O)CN)C(O)=O,-1.33
Cc1[nH]c[n]c1CSCCNC1NC(=O)C(Cc2cc3OCOc3cc2)=CN=1,2.11
C1[C@H](O[C@H]([C@H]1F)N2C=NC3=C(N=CN=C32)N)CO,-0.18
O[Pt]123(O)N[C@@H]4CCCC[C@H]4N1.O=C(O2)C1(CCC1)C(=O)O3,-1.724
c1cc(N(=O)(=O))ccc1C(O)C(CO)NC(=O)Cc2ccccc2,1.52
CCOC(=O)C(=C\C1=C(OC)C(OC)=CC=C1)\C(C)=O,2.21
CC(C)=CC3C(C(=O)OCc1cccc(c1)C(=O)c2ccccc2)C3(C)C,6.54
[O-][N+](=O)C1=CC2=CNN=C2C(=C1)[N+]([O-])=O,1.6
CC1=CCC2C(C1)c3c(O)cc(NS(=O)(=O)C)cc3OC2(C)C,3.12
CC1=CN([C@H]2CC[C@@H](CO)O2)C(=O)NC1=S,0.44
O\N=C\C1C=NN=[S]1,0.86
O=C1C=CC(=O)N1,-0.29
Cc1ccc(C(C)C)c(c1)OCCN(C)C,3.79
COC(=O)CSC1=NC(NCC(C)C)=NC(=N1)N1CCOCC1,3.75
CCOc1ccccc1NC(=O)OC,2.43
C1COCCN1C(=O)CC(Cc2c3ccccc3ccc2)C(=O)NC(CCCCNC(=S)NC)C(=O)NC(CC4CCCCC4)C(O)CC(=O)NCCN5CCOCC5,1.68
CCCCCCC(=O)OC(C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)C)c3ccccc3,3.23
Nc1ccc(cc1)Sc1ccc(N)cc1,2.18
C1N2C(=O)c3ccccc3N=C2C(C)N1CCCC,1.6
CCCc1cc(ccc1)OCC(O)=O,2.71
O=C(\C=C\C(=O)C1=CC=CC=C1)C1=CC=CC=C1,3.16
Nc3nc(N)c2c(Oc1ccccc1)cccc2n3,2.78
CNS(=O)(=O)c1ccccc1,0.92
ClC1=CC=C2C(NC=NS2(=O)=O)=C1,1.01
O=P(OC)(SC)NCCC,0.65
CO\N=C(\C(=O)NC1C2SCC=C(C(C)OC(C)=O)N2C1=O)C1=CSC(N)=N1,0.46
CC(=O)c1ccccc1OCC(O)=O,1.25
CCCC(C)=O,0.91
CNC(=O)O\N=C\C1=CC=CC=C1,1.49
O=C1C=C2C=CC=CC2=NN1,0.68
C[N+]1=C(N(C=C1)COC2CCCCCCCCCCC2)/C=N/O.[Cl-],1.48
CC(O)=O.CCCCCCCCCCCCNC(N)=N,1.15
CCOP(=O)(OCC)\N=C1\SCC(C)S1,1.04
CC(C)CC1=CC=C(OCC(O)=O)C=C1,3.12
c1cc(OC)ccc1C=NN(C)P(=O)(N2CC2)N3CC3,0.47
[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
CN(C)\N=N\C1=CC=C(C=C1)S(=O)(=O)CCO,1.15
[I-].C[N+](C)(C)CCOC(=O)C1CC1,-2.7
OCCCCCCCCCNC1=C2N=CN=C2N=CN1,2.75
CCCCCCCCCCN1CCN[Pt]1(Cl)Cl,1.31
c1ccccc1CCCOCC(O)CNC(C)(C)C,2.58
CCN1C=C(C2C3=C(CC(C)(C)CC3=O)N(C3=CC=C(C)C=C3)C3=C2C(=O)CC(C)(C)C3)C(C)=N1,5.35
CCO\N=C\NC1=CC=C(OCC#C)C(OCC#C)=C1,1.9
Cc1cc(ccc1N=Nc1ccc(cc1Cl)[N+]([O-])=O)N(CCO)CCO,4.3
CCC(C)c1ccccc1OCC(O)=O,3.32
CC(O)CN(C)C,0.2
N#CC(C#N)=NNc1ccccc1Br,3.11
c1ccccc1C(C)CCCCCCCCCCC,8.77
CCC(C)C(O)=O,1.18
CSCS(=O)CC(CO)NC(=O)\C=C\C1=C(C)NC(=O)NC1=O,-1.71
CC1=C(CCOCCCS(=O)(=O)CCNCCC2=C3SC(=O)NC3=C(O)C=C2)SC=N1,1.44
[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
C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1,-2.6
N#CCCNCCC#N,-1.34
CN(C(=O)c1ccccc1)c1ccccc1,2.36
O=C1N(N)C(SC)=NN=C1CCC,0.97
[Cl-].CCN1C=C[N+](COCCS(C)(=O)=O)=C1\C=N\O,-3.0
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
[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
CNC(=O)Oc1cc(ccc1)C#N,0.97
CC1=C(O)C(=O)C=CN1CCCCCC,1.9
CCOP(=S)(Oc1[n][n](c[n]1)-c1ccccc1)OCC,3.445
CC1(C)N\C(OC1(C)C)=N/C1=NC=C(S1)[N+]([O-])=O,2.4
CCCCC1=CC=C(CCC[N+](C)(C)CCCCS([O-])(=O)=O)C=C1,0.3
CCCC(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)F)OC(=O)CCC,1.9
c1cc(S(=O)C)cc(OC)c1C2=Nc3ncc(N)cc3N2,0.33
OCC1OC(CC1O)n2cnc3C(=O)NC(Nc4ccccc4)=Nc23,0.4
Clc1ccc(NC(=O)CC=C)cc1Cl,3.63
CC(C)CC(N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(O)=O,-0.51
CC(C)OC(=O)C(CC)(CC)C(=O)NC(=O)N,1.99
FC1=CC=C(CNC2=C3N=CN=C3N=CN2)C=C1,2.34
c1ccccc1CCCOCC(O)CNCCNC(=O)C(C)C,1.25
C1=CC(=CC(=C1)[N+](=O)NC#N)C#N,1.15
N#CCC1=NC(=CS1)C1=CC2=C(OCCCO2)C=C1,2.68
N1C(=O)N(OCCC)C(=O)C(SC(#N))=C1C,-0.22
CN(CC(O)=O)C(N)=N,-0.2
CC(C)CC1=C(OCC(O)=O)C=CC=C1,3.32