Search is not available for this dataset
smiles
stringlengths 17
80
| scaffold_smiles
stringlengths 6
74
| selfies
stringlengths 70
336
| scaffold_selfies
stringlengths 26
283
| QED
float64 0.2
0.94
| DockingScore
float64 6.01
13.5
| sa
float64 1.5
6.51
| norm_sa
float64 0
1
| sol
float64 -2.31
6.12
| norm_sol
float64 0
1
| qed
float64 0.2
0.94
| dock
float64 6.01
13.5
| norm_dock
float64 0
0.93
| split_min
sequencelengths 2
2
| split_std
sequencelengths 2
2
| overlap_p1
stringlengths 0
63
| overlap_p2
stringlengths 0
60
| seperate_p1
stringlengths 0
33
| seperate_p2
stringlengths 0
34
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
COc1cc(O)c(C(=O)Cc2ccc(Cl)cc2Cl)c(OC)c1
|
O=C(Cc1ccccc1)c1ccccc1
|
[C][O][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2]
|
[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0.83068
| 7.122448
| 2.123061
| 0.821983
| 4.1416
| 0.767131
| 0.83068
| 7.122448
| 0.140306
|
[
-1,
-1
] |
[
6,
9
] |
O=CCc1ccc(Cl)cc1Cl
|
COc1cc(O)c(C(C)=O)c(OC)c1
|
COc1cc(O)cc(OC)c1
|
Clc1cccc(Cl)c1
|
O=C([O-])CSc1nnc(/C=C\c2ccccc2)[nH]1
|
C(=C\c1nnc[nH]1)\c1ccccc1
|
[O][=C][Branch1][C][O-1][C][S][C][=N][N][=C][Branch1][O][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=N]
|
[C][=Branch1][=Branch2][=C][\C][=N][N][=C][NH1][Ring1][Branch1][\C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0.804685
| 10.19884
| 3.104163
| 0.541668
| 0.8171
| 0.359951
| 0.804685
| 10.19884
| 0.524855
|
[
-1,
-1
] |
[
3,
8
] |
Sc1nnc(/C=C\c2ccccc2)[nH]1
|
O=C([O-])CSc1nnc[nH]1
|
CC(=O)[O-]
|
C=Cc1ccccc1
|
CC(C)NC(=O)[C@@H](C)[NH+]1CCN(C(=O)Nc2ccc(F)cc2)CC1
|
O=C(Nc1ccccc1)N1CC[NH2+]CC1
|
[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][NH1+1][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S]
|
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH2+1][C][C][Ring1][=Branch1]
| 0.74782
| 7.607112
| 3.649874
| 0.38575
| 0.4712
| 0.317586
| 0.74782
| 7.607112
| 0.200889
|
[
5,
14
] |
[
7,
11
] |
O=C(Nc1ccc(F)cc1)N1CC[NH2+]CC1
|
CC(C)NC(=O)[C@@H](C)[NH+]1CCNCC1
|
CCC(=O)NC(C)C
|
O=CNc1ccc(F)cc1
|
CCOC(=O)C1CN(S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])C1
|
O=S(=O)(c1ccccc1)N1CCC1
|
[C][C][O][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C][Ring1][P]
|
[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Ring1][Ring2]
| 0.452356
| 9.22369
| 2.242488
| 0.787861
| 1.4318
| 0.435238
| 0.452356
| 9.22369
| 0.402961
|
[
-1,
-1
] |
[
7,
17
] |
O=[N+]([O-])c1ccc(Cl)cc1[SH](=O)=O
|
CCOC(=O)C1CN(S(=O)(=O)c2cccc(Cl)c2)C1
|
CCOC(=O)C1CNC1
|
O=[NH+][O-]
|
O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccccc1I
|
O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccccc1
|
[O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][I]
|
[O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0.671979
| 10.030034
| 1.868328
| 0.894763
| 4.606
| 0.82401
| 0.671979
| 10.030034
| 0.503754
|
[
1,
8
] |
[
1,
8
] |
Nc1ccccc1C(=O)NC1CCCCC1
|
O=C(Nc1ccccc1)c1ccccc1I
|
O=Cc1ccccc1I
|
O=CNC1CCCCC1
|
COc1ccc2c(c1)CCCN2C(=O)Cc1noc2ccccc12
|
O=C(Cc1noc2ccccc12)N1CCCc2ccccc21
|
[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
|
[O][=C][Branch1][#C][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
| 0.741796
| 13.474735
| 2.22372
| 0.793223
| 3.3583
| 0.671193
| 0.741796
| 13.474735
| 0.934342
|
[
-1,
-1
] |
[
11,
14
] |
O=CCc1noc2ccccc12
|
COc1ccc2c(c1)CCCN2C(C)=O
|
COc1ccc2c(c1)CCCN2
|
c1ccc2oncc2c1
|
COc1ccccc1-c1noc(-c2cnc(C)nc2)n1
|
c1ccc(-c2noc(-c3cncnc3)n2)cc1
|
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][Branch1][N][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][=N][Ring1][N]
|
[C][=C][C][=C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring1][P]
| 0.726237
| 8.760925
| 2.192749
| 0.802072
| 2.51062
| 0.567371
| 0.726237
| 8.760925
| 0.345116
|
[
-1,
-1
] |
[
7,
11
] |
Cc1ncc(-c2ncno2)cn1
|
COc1ccccc1-c1ncon1
|
COc1ccccc1
|
Cc1ncccn1
|
COc1cccc([C@H]2CCCN2C(=O)c2csc(Cc3ccccc3)n2)c1
|
O=C(c1csc(Cc2ccccc2)n1)N1CCC[C@@H]1c1ccccc1
|
[C][O][C][=C][C][=C][C][Branch2][Ring1][=C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][S][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N][=C][Ring2][Ring1][=Branch2]
|
[O][=C][Branch2][Ring1][Ring1][C][=C][S][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0.645091
| 8.959019
| 2.549156
| 0.700241
| 4.7198
| 0.837948
| 0.645091
| 8.959019
| 0.369877
|
[
6,
17
] |
[
6,
13
] |
O=C(c1csc(Cc2ccccc2)n1)N1CCCC1
|
COc1cccc([C@H]2CCCN2C=O)c1
|
COc1ccccc1
|
c1ccc(Cc2nccs2)cc1
|
N#CCc1ccc(/N=C/c2ccc(OC3CSC3)cc2)cc1
|
C(=N/c1ccccc1)\c1ccc(OC2CSC2)cc1
|
[N][#C][C][C][=C][C][=C][Branch2][Ring1][Ring2][/N][=C][/C][=C][C][=C][Branch1][Branch2][O][C][C][S][C][Ring1][Ring2][C][=C][Ring1][O][C][=C][Ring2][Ring1][Ring1]
|
[C][=Branch1][#Branch2][=N][/C][=C][C][=C][C][=C][Ring1][=Branch1][\C][=C][C][=C][Branch1][Branch2][O][C][C][S][C][Ring1][Ring2][C][=C][Ring1][O]
| 0.784342
| 8.707687
| 2.545482
| 0.701291
| 3.99748
| 0.749479
| 0.784342
| 8.707687
| 0.338461
|
[
-1,
-1
] |
[
6,
12
] |
N=Cc1ccc(OC2CSC2)cc1
|
N#CCc1ccc(/N=C/c2ccccc2)cc1
|
N#CCc1ccccc1
|
OC1CSC1
|
COCC(=O)Nc1ccc(OC)cc1NC(=O)C[NH+]1CCCC1
|
O=C(C[NH+]1CCCC1)Nc1ccccc1
|
[C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][C][Ring1][Branch1]
|
[O][=C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0.654649
| 6.170169
| 3.30039
| 0.485603
| -0.1027
| 0.247295
| 0.654649
| 6.170169
| 0.021271
|
[
5,
16
] |
[
5,
14
] |
COc1cccc(NC(=O)C[NH+]2CCCC2)c1
|
COCC(=O)Nc1ccc(OC)cc1N
|
COCC(N)=O
|
O=CC[NH+]1CCCC1
|
O=C(NCc1ccccc1C[NH+]1CCCCCC1)c1cnn[nH]1
|
O=C(NCc1ccccc1C[NH+]1CCCCCC1)c1cnn[nH]1
|
[O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][C][C][C][Ring1][#Branch1][C][=C][N][=N][NH1][Ring1][Branch1]
|
[O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][C][C][C][Ring1][#Branch1][C][=C][N][=N][NH1][Ring1][Branch1]
| 0.760118
| 8.846592
| 3.823428
| 0.336163
| 0.6936
| 0.344825
| 0.760118
| 8.846592
| 0.355824
|
[
1,
9
] |
[
1,
10
] |
NCc1ccccc1C[NH+]1CCCCCC1
|
Cc1ccccc1CNC(=O)c1cnn[nH]1
|
O=Cc1cnn[nH]1
|
C1CCC[NH2+]CC1
|
C[C@@H](c1cccs1)[N@H+](C)Cc1nc(Cc2cccc(C(F)(F)F)c2)no1
|
c1ccc(Cc2noc(C[NH2+]Cc3cccs3)n2)cc1
|
[C][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N@H1+1][Branch1][C][C][C][C][=N][C][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][O][Ring1][S]
|
[C][=C][C][=C][Branch2][Ring1][Branch1][C][C][=N][O][C][Branch1][O][C][NH2+1][C][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring2]
| 0.709506
| 7.5102
| 3.944484
| 0.301576
| 3.5166
| 0.690582
| 0.709506
| 7.5102
| 0.188775
|
[
8,
12
] |
[
6,
13
] |
C[NH2+]Cc1nc(Cc2cccc(C(F)(F)F)c2)no1
|
Cc1noc(C[N@@H+](C)[C@@H](C)c2cccs2)n1
|
CCc1cccs1
|
FC(F)(F)c1ccccc1
|
O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCCC1
|
O=C(/C=C/c1ccccc1)N1CCCC1
|
[O][=C][Branch2][Ring1][C][/C][=C][/C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][C][C][C][C][Ring1][Branch1]
|
[O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1]
| 0.46644
| 8.926687
| 1.983242
| 0.861931
| 2.2304
| 0.53305
| 0.46644
| 8.926687
| 0.365836
|
[
-1,
-1
] |
[
1,
8
] |
C=Cc1cccc([N+](=O)[O-])c1
|
O=C(/C=C/c1ccccc1)N1CCCC1
|
O=CN1CCCC1
|
O=[NH+][O-]
|
CC(C)(C)NC(=O)NC[C@H](c1cccs1)[N@@H+]1CCc2ccccc2C1
|
c1csc(C[N@@H+]2CCc3ccccc3C2)c1
|
[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N@@H1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2]
|
[C][=C][S][C][Branch1][S][C][N@@H1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring1][S]
| 0.772687
| 6.577924
| 4.150077
| 0.242835
| 2.5281
| 0.569512
| 0.772687
| 6.577924
| 0.072241
|
[
8,
14
] |
[
6,
14
] |
NC[C@H](c1cccs1)[N@@H+]1CCc2ccccc2C1
|
CC(C)(C)NC(=O)NCCc1cccs1
|
CC(C)(C)NC=O
|
c1ccc2c(c1)CC[NH2+]C2
|
CCC(=O)NC(=S)Nc1cc(Br)ccc1-c1ccc(C(=O)[O-])o1
|
c1ccc(-c2ccco2)cc1
|
[C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][Ring1][Branch2]
|
[C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][O]
| 0.770719
| 7.395346
| 2.815298
| 0.624201
| 2.2956
| 0.541035
| 0.770719
| 7.395346
| 0.174418
|
[
7,
14
] |
[
6,
14
] |
Nc1cc(Br)ccc1-c1ccc(C(=O)[O-])o1
|
CCC(=O)NC(=S)Nc1cccc(Br)c1
|
CCC(=O)NC=S
|
O=C([O-])c1ccco1
|
CN1CCc2cc([C@@H](CNC(=O)C3CC3)[NH+]3CCCCC3)ccc21
|
O=C(NC[C@H](c1ccc2c(c1)CCN2)[NH+]1CCCCC1)C1CC1
|
[C][N][C][C][C][=C][C][Branch2][Ring1][#Branch1][C@@H1][Branch1][N][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][NH1+1][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][#Branch1]
|
[O][=C][Branch2][Ring1][=N][N][C][C@H1][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1]
| 0.855198
| 8.065305
| 3.980386
| 0.291318
| 1.315
| 0.420933
| 0.855198
| 8.065305
| 0.258163
|
[
6,
14
] |
[
6,
14
] |
O=C(NCC[NH+]1CCCCC1)C1CC1
|
CN1CCc2cc(CCNC(=O)C3CC3)ccc21
|
CN1CCc2ccccc21
|
C1CC[NH2+]CC1
|
Cn1ccnc1Sc1ccc(F)cc1NC(=O)CCOc1ccccc1
|
O=C(CCOc1ccccc1)Nc1ccccc1Sc1ncc[nH]1
|
[C][N][C][=C][N][=C][Ring1][Branch1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
[O][=C][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=N][C][=C][NH1][Ring1][Branch1]
| 0.678815
| 7.963102
| 2.17215
| 0.807957
| 4.118
| 0.76424
| 0.678815
| 7.963102
| 0.245388
|
[
5,
19
] |
[
6,
14
] |
O=C(CCOc1ccccc1)Nc1cccc(F)c1
|
Cn1ccnc1Sc1ccc(F)cc1N
|
Cn1ccnc1S
|
O=CCCOc1ccccc1
|
Cn1ccnc1C[N@@H+]1CCC[C@@H](c2nnc(C[NH+]3CCC(O)CC3)n2C)C1
|
c1c[nH]c(C[N@@H+]2CCC[C@@H](c3nnc(C[NH+]4CCCCC4)[nH]3)C2)n1
|
[C][N][C][=C][N][=C][Ring1][Branch1][C][N@@H1+1][C][C][C][C@@H1][Branch2][Ring1][#Branch1][C][=N][N][=C][Branch1][=N][C][NH1+1][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][N][Ring1][=N][C][C][Ring2][Ring1][Ring2]
|
[C][=C][NH1][C][Branch2][Ring1][S][C][N@@H1+1][C][C][C][C@@H1][Branch2][Ring1][Ring1][C][=N][N][=C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][NH1][Ring1][N][C][Ring2][Ring1][C][=N][Ring2][Ring1][Branch2]
| 0.567853
| 6.256122
| 5.442883
| 0
| -1.9493
| 0.021126
| 0.567853
| 6.256122
| 0.032015
|
[
6,
16
] |
[
11,
16
] |
Cn1cnnc1C[NH+]1CCC(O)CC1
|
Cc1nnc([C@@H]2CCC[N@@H+](Cc3nccn3C)C2)n1C
|
Cn1ccnc1C[NH+]1CCCCC1
|
OC1CC[NH2+]CC1
|
CC1=C(C(=O)OCc2ccc(C)cc2)[C@H](c2ccccc2F)NC(=O)N1
|
O=C1NC=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2)N1
|
[C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2]
|
[O][=C][N][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1]
| 0.825966
| 6.105186
| 2.554492
| 0.698717
| 3.50542
| 0.689212
| 0.825966
| 6.105186
| 0.013148
|
[
2,
14
] |
[
2,
14
] |
CC1=C[C@H](c2ccccc2F)NC(=O)N1
|
CC1=C(C(=O)OCc2ccc(C)cc2)CNC(=O)N1
|
Cc1ccc(COC=O)cc1
|
Fc1ccccc1
|
Cc1c[nH]c(CN(C)C(=O)CCn2cnc3ccccc32)[nH+]1
|
O=C(CCn1cnc2ccccc21)NCc1[nH]cc[nH+]1
|
[C][C][=C][NH1][C][Branch2][Ring1][=Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=NH1+1][Ring2][Ring1][Branch1]
|
[O][=C][Branch1][S][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][NH1][C][=C][NH1+1][=Ring1][Branch1]
| 0.776003
| 6.239594
| 3.320673
| 0.479808
| 1.53562
| 0.447954
| 0.776003
| 6.239594
| 0.029949
|
[
4,
10
] |
[
4,
10
] |
CN(C)C(=O)CCn1cnc2ccccc21
|
CC(=O)N(C)Cc1[nH]cc(C)[nH+]1
|
Cc1c[nH]c[nH+]1
|
Cn1cnc2ccccc21
|
Cc1ccc(NC(=O)COc2cccc3ccccc23)c(C)c1
|
O=C(COc1cccc2ccccc12)Nc1ccccc1
|
[C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1]
|
[O][=C][Branch1][P][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0.771811
| 9.491327
| 1.629238
| 0.963075
| 4.47414
| 0.80786
| 0.771811
| 9.491327
| 0.436416
|
[
-1,
-1
] |
[
4,
9
] |
NC(=O)COc1cccc2ccccc12
|
Cc1ccc(NC(=O)CO)c(C)c1
|
Cc1cccc(C)c1
|
c1ccc2ccccc2c1
|
O=C(CCc1ccccc1)N1C[C@H]2CCCCN(C(=O)c3ccnc(-c4cncnc4)c3)[C@H]2C1
|
O=C(CCc1ccccc1)N1C[C@H]2CCCCN(C(=O)c3ccnc(-c4cncnc4)c3)[C@H]2C1
|
[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@H1][C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C@H1][Ring2][Ring1][Branch1][C][Ring2][Ring1][Branch2]
|
[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@H1][C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C@H1][Ring2][Ring1][Branch1][C][Ring2][Ring1][Branch2]
| 0.587111
| 7.613074
| 3.235052
| 0.504271
| 3.6245
| 0.703797
| 0.587111
| 7.613074
| 0.201634
|
[
1,
17
] |
[
9,
17
] |
O=C(c1ccnc(-c2cncnc2)c1)N1CCCC[C@@H]2CNC[C@@H]21
|
O=C(CCc1ccccc1)N1C[C@H]2CCCCN[C@H]2C1
|
O=CCCc1ccccc1
|
O=Cc1ccnc(-c2cncnc2)c1
|
C[NH+](C)CCN(C(=O)c1ccc([N+](=O)[O-])s1)c1nc2c(Cl)cccc2s1
|
O=C(Nc1nc2ccccc2s1)c1cccs1
|
[C][NH1+1][Branch1][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][S][Ring1][Branch2][C][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2]
|
[O][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][=C][S][Ring1][Branch1]
| 0.499187
| 6.66832
| 3.382914
| 0.462025
| 2.7107
| 0.591876
| 0.499187
| 6.66832
| 0.08354
|
[
7,
15
] |
[
7,
15
] |
C[NH+](C)CCN(C=O)c1nc2c(Cl)cccc2s1
|
C[NH+](C)CCNC(=O)c1ccc([N+](=O)[O-])s1
|
O=[N+]([O-])c1cccs1
|
Clc1cccc2scnc12
|
O=C(C1CC(O)C1)N1C[C@H]2[C@H](C1)c1ccccc1[C@@H]2[NH+]1CCOCC1
|
O=C(C1CCC1)N1C[C@H]2[C@H](C1)c1ccccc1[C@@H]2[NH+]1CCOCC1
|
[O][=C][Branch1][#Branch2][C][C][C][Branch1][C][O][C][Ring1][Branch1][N][C][C@H1][C@H1][Branch1][Ring2][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][NH1+1][C][C][O][C][C][Ring1][=Branch1]
|
[O][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][C][C@H1][C@H1][Branch1][Ring2][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][NH1+1][C][C][O][C][C][Ring1][=Branch1]
| 0.792962
| 9.215668
| 4.644238
| 0.101646
| -0.0307
| 0.256114
| 0.792962
| 9.215668
| 0.401958
|
[
6,
18
] |
[
6,
18
] |
c1ccc2c(c1)[C@H]1CNC[C@@H]1[C@H]2[NH+]1CCOCC1
|
O=C(C1CC(O)C1)N1C[C@@H]2Cc3ccccc3[C@H]2C1
|
O=CC1CC(O)C1
|
C1COCC[NH2+]1
|
Cc1cc(O)cc(C)c1NC(=O)c1ccccc1
|
O=C(Nc1ccccc1)c1ccccc1
|
[C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0.792716
| 8.894472
| 1.663785
| 0.953204
| 3.26134
| 0.659318
| 0.792716
| 8.894472
| 0.361809
|
[
-1,
-1
] |
[
8,
11
] | ||||
Cc1ccc(CNC(=O)c2ccccc2NC(=O)CS(=O)(=O)c2ccccc2)cc1
|
O=C(CS(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)NCc1ccccc1
|
[C][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=N]
|
[O][=C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0.610839
| 6.226877
| 1.894253
| 0.887356
| 3.33742
| 0.668636
| 0.610839
| 6.226877
| 0.02836
|
[
4,
21
] |
[
8,
18
] |
O=C(CS(=O)(=O)c1ccccc1)Nc1ccccc1
|
CC(=O)Nc1ccccc1C(=O)NCc1ccc(C)cc1
|
Cc1ccc(CNC=O)cc1
|
O=[SH](=O)c1ccccc1
|
Cc1ccccc1C(=O)N1CC[NH+](Cc2nc3ccccc3[nH]2)CC1
|
O=C(c1ccccc1)N1CC[NH+](Cc2nc3ccccc3[nH]2)CC1
|
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][S]
|
[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][S]
| 0.76042
| 8.772453
| 3.142072
| 0.530837
| 1.41222
| 0.43284
| 0.76042
| 8.772453
| 0.346557
|
[
8,
13
] |
[
8,
13
] |
c1ccc2[nH]c(C[NH+]3CCNCC3)nc2c1
|
Cc1ccccc1C(=O)N1CC[NH+](C)CC1
|
Cc1ccccc1C=O
|
c1ccc2[nH]cnc2c1
|
COC(=O)[C@@H](c1ccccc1F)[N@@H+]1CCC[C@H](Cc2[nH+]ccn2C)C1
|
c1ccc(C[N@@H+]2CCC[C@H](Cc3[nH]cc[nH+]3)C2)cc1
|
[C][O][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N@@H1+1][C][C][C][C@H1][Branch1][#Branch2][C][C][=NH1+1][C][=C][N][Ring1][Branch1][C][C][Ring1][=N]
|
[C][=C][C][=C][Branch2][Ring1][Ring2][C][N@@H1+1][C][C][C][C@H1][Branch1][=Branch2][C][C][NH1][C][=C][NH1+1][=Ring1][Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Ring1]
| 0.811004
| 8.016364
| 5.263277
| 0
| 0.73
| 0.349283
| 0.811004
| 8.016364
| 0.252046
|
[
11,
16
] |
[
11,
16
] |
Cn1cc[nH+]c1C[C@H]1CCC[NH2+]C1
|
COC(=O)[C@@H](c1ccccc1F)[NH+]1CCCCC1
|
COC(=O)Cc1ccccc1F
|
Cc1[nH+]ccn1C
|
N#Cc1ccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1
|
O=C(/C=C/c1ccccc1)c1ccccc1
|
[N][#C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][C]
|
[O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0.605505
| 8.650594
| 2.001757
| 0.856641
| 4.76118
| 0.843016
| 0.605505
| 8.650594
| 0.331324
|
[
-1,
-1
] |
[
5,
9
] |
O=C/C=C/c1ccc(Cl)cc1Cl
|
C=CC(=O)c1ccc(C#N)cc1
|
N#Cc1ccccc1
|
Clc1cccc(Cl)c1
|
CCCCS(=O)(=O)N(C)Cc1cnn(CC)c1
|
c1cn[nH]c1
|
[C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=N][N][Branch1][Ring1][C][C][C][=Ring1][#Branch1]
|
[C][C][=N][NH1][C][=Ring1][Branch1]
| 0.744737
| 7.993162
| 2.442866
| 0.73061
| 1.4647
| 0.439268
| 0.744737
| 7.993162
| 0.249145
|
[
-1,
-1
] |
[
3,
8
] |
CCn1cc(CN(C)[SH](=O)=O)cn1
|
CCCCS(=O)(=O)NC
|
CCCC
|
CCn1cc(C)cn1
|
C[N@H+]1C[C@H](O)C[C@H]1c1nc(-c2ccc(OC(F)(F)F)cc2)no1
|
c1ccc(-c2noc([C@@H]3CCC[NH2+]3)n2)cc1
|
[C][N@H1+1][C][C@H1][Branch1][C][O][C][C@H1][Ring1][=Branch1][C][=N][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][=N][O][Ring1][S]
|
[C][=C][C][=C][Branch1][P][C][=N][O][C][Branch1][Branch2][C@@H1][C][C][C][NH2+1][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][Ring1][S]
| 0.876858
| 9.773013
| 4.295766
| 0.20121
| 0.9556
| 0.376914
| 0.876858
| 9.773013
| 0.471627
|
[
-1,
-1
] |
[
6,
13
] |
FC(F)(F)Oc1ccc(-c2ncon2)cc1
|
C[N@H+]1C[C@H](O)C[C@H]1c1nc(-c2ccccc2)no1
|
C[N@@H+]1CC[C@@H](O)C1
|
OC(F)(F)F
|
CCN([C@H]1CCS(=O)(=O)C1)S(C)(=O)=O
|
O=S1(=O)CCCC1
|
[C][C][N][Branch1][=C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O]
|
[O][=S][=Branch1][C][=O][C][C][C][C][Ring1][=Branch1]
| 0.664758
| 8.378367
| 3.068511
| 0.551854
| -0.545
| 0.193123
| 0.664758
| 8.378367
| 0.297296
|
[
-1,
-1
] |
[
2,
9
] | ||||
COc1ccc(CN(C(=O)C(C)C)[C@H](C)C(=O)NCc2ccc(Cl)cc2)cc1
|
O=C(CNCc1ccccc1)NCc1ccccc1
|
[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2]
|
[O][=C][Branch1][N][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0.724511
| 8.36743
| 2.503124
| 0.713393
| 4.0381
| 0.754454
| 0.724511
| 8.36743
| 0.295929
|
[
5,
18
] |
[
6,
14
] |
CC(C)C(=O)N[C@H](C)C(=O)NCc1ccc(Cl)cc1
|
CCN(Cc1ccc(OC)cc1)C(=O)C(C)C
|
COc1ccc(C)cc1
|
O=CNCc1ccc(Cl)cc1
|
O=[N+]([O-])c1cnn(-c2ccc(Cl)cn2)c1
|
c1ccc(-n2cccn2)nc1
|
[O][=N+1][Branch1][C][O-1][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=Ring1][N]
|
[C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][N][=C][Ring1][O]
| 0.576175
| 8.627746
| 2.353561
| 0.756126
| 1.8289
| 0.483875
| 0.576175
| 8.627746
| 0.328468
|
[
-1,
-1
] |
[
2,
6
] |
Clc1ccc(-n2cccn2)nc1
|
O=[N+]([O-])c1cn[nH]c1
|
O=[NH+][O-]
|
Clc1cccnc1
|
O=C(Nc1cnc2ccccc2c1)c1cnccn1
|
O=C(Nc1cnc2ccccc2c1)c1cnccn1
|
[O][=C][Branch1][S][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1]
|
[O][=C][Branch1][S][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1]
| 0.757209
| 8.817285
| 1.961369
| 0.86818
| 2.2771
| 0.53877
| 0.757209
| 8.817285
| 0.352161
|
[
-1,
-1
] |
[
2,
12
] |
NC(=O)c1cnccn1
|
O=CNc1cnc2ccccc2c1
|
c1ccc2ncccc2c1
|
c1cnccn1
|
Cc1cccc(N2CC[NH+](CC(=O)NCCn3cnc(C)c3C)CC2)c1
|
O=C(C[NH+]1CCN(c2ccccc2)CC1)NCCn1ccnc1
|
[C][C][=C][C][=C][C][Branch2][Ring1][S][N][C][C][NH1+1][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][N][C][=N][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2]
|
[O][=C][Branch2][Ring1][Ring2][C][NH1+1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][N][C][C][N][C][=C][N][=C][Ring1][Branch1]
| 0.784355
| 7.242184
| 3.437739
| 0.44636
| 0.32966
| 0.30025
| 0.784355
| 7.242184
| 0.155273
|
[
5,
14
] |
[
5,
12
] |
Cc1ncn(CCNC(=O)C[NH+]2CCNCC2)c1C
|
Cc1cccc(N2CC[NH+](CC=O)CC2)c1
|
Cc1ccccc1
|
Cc1ncn(CCN)c1C
|
O=C(Cc1ccc2c(c1)OCO2)N1C[C@H]2CC[C@@H]1C[N@@H+](Cc1ccccn1)C2
|
O=C(Cc1ccc2c(c1)OCO2)N1C[C@H]2CC[C@@H]1C[N@@H+](Cc1ccccn1)C2
|
[O][=C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C]
|
[O][=C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C]
| 0.861903
| 7.867098
| 4.890989
| 0.031146
| 1.0587
| 0.389542
| 0.861903
| 7.867098
| 0.233387
|
[
11,
19
] |
[
11,
19
] |
c1ccc(C[N@H+]2C[C@@H]3CC[C@H](C2)NC3)nc1
|
O=C(Cc1ccc2c(c1)OCO2)N1C[C@H]2CC[C@@H]1C[NH2+]C2
|
O=CCc1ccc2c(c1)OCO2
|
Cc1ccccn1
|
COc1ccc(C)cc1-n1ccc(C(=O)N2CC(n3ccnc3)C2)n1
|
O=C(c1ccn(-c2ccccc2)n1)N1CC(n2ccnc2)C1
|
[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][=Branch2][=N][Ring1][S]
|
[O][=C][Branch2][Ring1][C][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][N][C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][=Branch2]
| 0.73108
| 7.099457
| 2.580073
| 0.691408
| 2.08292
| 0.514987
| 0.73108
| 7.099457
| 0.137432
|
[
8,
14
] |
[
8,
14
] |
O=C(c1cc[nH]n1)N1CC(n2ccnc2)C1
|
COc1ccc(C)cc1-n1ccc(C=O)n1
|
COc1ccc(C)cc1
|
c1cn(C2CNC2)cn1
|
COc1cccc(-c2nn3c(CCc4ccccc4)nnc3s2)c1OC
|
c1ccc(CCc2nnc3sc(-c4ccccc4)nn23)cc1
|
[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=N][N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][=N][S][Ring1][S][=C][Ring2][Ring1][=Branch1][O][C]
|
[C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][C][=N][N][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][=C][Ring1][O][C][=C][Ring2][Ring1][=Branch1]
| 0.521144
| 11.898014
| 2.264741
| 0.781503
| 3.6552
| 0.707557
| 0.521144
| 11.898014
| 0.737252
|
[
6,
10
] |
[
6,
10
] |
c1ccc(CCc2nnc3scnn23)cc1
|
COc1cccc(-c2nn3cnnc3s2)c1OC
|
COc1ccccc1OC
|
CCc1ccccc1
|
COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3cc(C)ccc3OC)CC2)cc1
|
O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2ccccc2)CC1
|
[C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=N]
|
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C]
| 0.653398
| 7.295974
| 2.111481
| 0.825291
| 3.07152
| 0.636069
| 0.653398
| 7.295974
| 0.161997
|
[
6,
17
] |
[
10,
17
] | ||||
CCN(C(=O)C[N@@H+]1CC[C@](C)(O)[C@H](Oc2cccc(F)c2)C1)c1cccc(C)c1
|
O=C(C[N@@H+]1CCC[C@H](Oc2ccccc2)C1)Nc1ccccc1
|
[C][C][N][Branch2][Ring2][C][C][=Branch1][C][=O][C][N@@H1+1][C][C][C@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][S][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1]
|
[O][=C][Branch2][Ring1][Branch1][C][N@@H1+1][C][C][C][C@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0.778356
| 10.582588
| 4.292418
| 0.202166
| 1.97422
| 0.501673
| 0.778356
| 10.582588
| 0.572824
|
[
5,
21
] |
[
4,
12
] |
C[N@@H+]1CC[C@](C)(O)[C@H](Oc2cccc(F)c2)C1
|
CCN(C(=O)C[NH+]1CCC(C)(O)CC1)c1cccc(C)c1
|
CCN(C=O)c1cccc(C)c1
|
Oc1cccc(F)c1
|
CCN(CC)S(=O)(=O)N1CCN(c2ncccn2)CC1
|
c1cnc(N2CCNCC2)nc1
|
[C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N]
|
[C][=C][N][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][N][=C][Ring1][N]
| 0.775852
| 8.454799
| 2.282377
| 0.776464
| 0.1852
| 0.282557
| 0.775852
| 8.454799
| 0.30685
|
[
7,
11
] |
[
7,
11
] |
c1cnc(N2CCNCC2)nc1
|
CCN(CC)S(=O)(=O)N1CCNCC1
|
CCN(CC)[SH](=O)=O
|
c1cncnc1
|
C[C@H]1C[N@@H+](Cc2ncnn2C(C)(C)C)C[C@H](c2ccc(F)cc2)O1
|
c1ccc([C@H]2C[N@H+](Cc3ncn[nH]3)CCO2)cc1
|
[C][C@H1][C][N@@H1+1][Branch1][P][C][C][=N][C][=N][N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring2][Ring1][#Branch1]
|
[C][=C][C][=C][Branch2][Ring1][Ring1][C@H1][C][N@H1+1][Branch1][=Branch2][C][C][=N][C][=N][NH1][Ring1][Branch1][C][C][O][Ring1][N][C][=C][Ring2][Ring1][C]
| 0.930116
| 9.529565
| 4.593731
| 0.116077
| 1.7171
| 0.470182
| 0.930116
| 9.529565
| 0.441196
|
[
3,
15
] |
[
3,
15
] |
C[C@H]1C[NH2+]C[C@H](c2ccc(F)cc2)O1
|
C[C@H]1C[N@@H+](Cc2ncnn2C(C)(C)C)CCO1
|
Cc1ncnn1C(C)(C)C
|
Fc1ccccc1
|
O=C([O-])c1cccc(S(=O)(=O)N2CCCCC2)c1
|
O=S(=O)(c1ccccc1)N1CCCCC1
|
[O][=C][Branch1][C][O-1][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][#C]
|
[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1]
| 0.785622
| 10.079618
| 2.272219
| 0.779366
| 0.2247
| 0.287395
| 0.785622
| 10.079618
| 0.509952
|
[
-1,
-1
] |
[
2,
7
] |
O=S(=O)(c1ccccc1)N1CCCCC1
|
O=C([O-])c1ccccc1
|
O=C[O-]
|
O=[SH](=O)N1CCCCC1
|
COCC[NH+]1CCN(Cc2nnnn2-c2cc(C)ccc2F)CC1
|
c1ccc(-n2nnnc2CN2CC[NH2+]CC2)cc1
|
[C][O][C][C][NH1+1][C][C][N][Branch2][Ring1][Branch1][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F][C][C][Ring2][Ring1][Ring2]
|
[C][=C][C][=C][Branch1][P][N][N][=N][N][=C][Ring1][Branch1][C][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C]
| 0.768114
| 6.844592
| 3.572088
| 0.407975
| -0.54328
| 0.193333
| 0.768114
| 6.844592
| 0.105574
|
[
7,
13
] |
[
7,
13
] |
Cc1ccc(F)c(-n2nnnc2C)c1
|
COCC[NH+]1CCN(Cc2nnn[nH]2)CC1
|
COCC[NH+]1CCNCC1
|
Cc1ccc(F)cc1
|
CC1(C)CC(=O)c2sc(NC(=O)c3cc(-c4ccccc4)on3)nc2C1
|
O=C(Nc1nc2c(s1)C(=O)CCC2)c1cc(-c2ccccc2)on1
|
[C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O][=N][C][=Ring2][Ring1][Ring1][C][Ring2][Ring1][=Branch2]
|
[O][=C][Branch2][Ring1][Ring2][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Branch2][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O]
| 0.74955
| 7.418529
| 2.482966
| 0.719152
| 4.2055
| 0.774957
| 0.74955
| 7.418529
| 0.177316
|
[
8,
14
] |
[
8,
14
] |
NC(=O)c1cc(-c2ccccc2)on1
|
CC1(C)CC(=O)c2sc(NC(=O)c3ccon3)nc2C1
|
CC1(C)CC(=O)c2scnc2C1
|
c1ccccc1
|
COc1ccc([C@H]2CN(C(=O)c3ccsc3)CC[N@H+]2C)cc1
|
O=C(c1ccsc1)N1CC[NH2+][C@@H](c2ccccc2)C1
|
[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][C][N@H1+1][Ring1][=N][C][C][=C][Ring2][Ring1][Ring2]
|
[O][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][N][C][C][NH2+1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N]
| 0.930062
| 12.873903
| 3.922713
| 0.307796
| 1.4685
| 0.439733
| 0.930062
| 12.873903
| 0.859238
|
[
5,
8
] |
[
5,
8
] |
C[NH+]1CCN(C(=O)c2ccsc2)CC1
|
COc1ccc([C@H]2CNCC[N@H+]2C)cc1
|
COc1ccccc1
|
O=Cc1ccsc1
|
Cc1ccccc1O[C@@H](C)C(=O)Nc1ccc(C(=O)N2CCCC2)cc1
|
O=C(COc1ccccc1)Nc1ccc(C(=O)N2CCCC2)cc1
|
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N]
|
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N]
| 0.893723
| 6.420928
| 2.20047
| 0.799866
| 3.63702
| 0.705331
| 0.893723
| 6.420928
| 0.052616
|
[
7,
16
] |
[
9,
16
] |
O=CNc1ccc(C(=O)N2CCCC2)cc1
|
Cc1ccccc1O[C@@H](C)C(=O)Nc1ccccc1
|
CCOc1ccccc1C
|
O=CN1CCCC1
|
O=C1CN(S(=O)(=O)c2cccc(C(=O)N(Cc3c(F)cccc3Cl)C3CC3)c2)CCN1
|
O=C1CN(S(=O)(=O)c2cccc(C(=O)N(Cc3ccccc3)C3CC3)c2)CCN1
|
[O][=C][C][N][Branch2][Ring2][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch1][C][C][N][Ring2][Ring1][=C]
|
[O][=C][C][N][Branch2][Ring2][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring1][C][C][N][Ring2][Ring1][N]
| 0.709375
| 8.597283
| 2.471163
| 0.722525
| 2.4044
| 0.554361
| 0.709375
| 8.597283
| 0.32466
|
[
6,
13
] |
[
6,
14
] |
O=C(c1ccccc1)N(Cc1c(F)cccc1Cl)C1CC1
|
O=C1CN(S(=O)(=O)c2cccc(C(=O)NC3CC3)c2)CCN1
|
O=C1CN([SH](=O)=O)CCN1
|
Cc1c(F)cccc1Cl
|
COc1cccc(C#N)c1OCC(=O)N1CCCCCC1
|
O=C(COc1ccccc1)N1CCCCCC1
|
[C][O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1]
|
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][#Branch1]
| 0.852861
| 7.726749
| 2.039213
| 0.845939
| 2.34828
| 0.547488
| 0.852861
| 7.726749
| 0.215844
|
[
-1,
-1
] |
[
9,
13
] |
O=C(CO)N1CCCCCC1
|
COc1cccc(C#N)c1OCC=O
|
COc1cccc(C#N)c1
|
C1CCCNCC1
|
O=C(Nc1ccc2[nH]ccc2c1)c1cccc(-n2cccc2)c1
|
O=C(Nc1ccc2[nH]ccc2c1)c1cccc(-n2cccc2)c1
|
[O][=C][Branch1][#C][N][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][O]
|
[O][=C][Branch1][#C][N][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][O]
| 0.584856
| 8.385871
| 2.101221
| 0.828223
| 4.2109
| 0.775619
| 0.584856
| 8.385871
| 0.298234
|
[
-1,
-1
] |
[
2,
16
] | ||||
O=S(=O)(c1cccnc1)N1CC[C@H]([N@@H+]2CCc3ccccc3C2)C1
|
O=S(=O)(c1cccnc1)N1CC[C@H]([N@@H+]2CCc3ccccc3C2)C1
|
[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C@H1][Branch1][#C][N@@H1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring1][#C]
|
[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C@H1][Branch1][#C][N@@H1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring1][#C]
| 0.881508
| 9.563075
| 4.049875
| 0.271464
| 0.4858
| 0.319374
| 0.881508
| 9.563075
| 0.445384
|
[
2,
12
] |
[
2,
12
] |
O=[SH](=O)N1CC[C@H]([N@@H+]2CCc3ccccc3C2)C1
|
O=S(=O)(c1cccnc1)N1CCCC1
|
c1ccncc1
|
c1ccc2c(c1)CC[NH2+]C2
|
CC[C@@H](NC(=O)[C@@H](C)N(c1cc(C)cc(C)c1)S(C)(=O)=O)c1ccc(C)cc1
|
O=C(CNc1ccccc1)NCc1ccccc1
|
[C][C][C@@H1][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][Branch1][#C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
|
[O][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0.760181
| 6.390963
| 3.038748
| 0.560358
| 4.03386
| 0.753935
| 0.760181
| 6.390963
| 0.04887
|
[
2,
8
] |
[
3,
8
] |
Cc1cc(C)cc(N([C@H](C)C=O)S(C)(=O)=O)c1
|
CC[C@@H](NC(=O)[C@@H](C)NS(C)(=O)=O)c1ccc(C)cc1
|
CC[C@@H](N)c1ccc(C)cc1
|
Cc1cccc(C)c1
|
NC(=O)[C@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]12
|
O=C1[C@@H]2[C@H](C[N@@H+]3C=Cc4ccccc4[C@@H]23)C(=O)N1c1ccc2c(c1)OCO2
|
[N][C][=Branch1][C][=O][C@H1][C@@H1][C][=Branch1][C][=O][N][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Ring1][S][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N@@H1+1][Ring2][Ring1][O][Ring1][#Branch2]
|
[O][=C][C@@H1][C@H1][Branch2][Ring1][C][C][N@@H1+1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][=N][Ring1][#Branch2][C][=Branch1][C][=O][N][Ring1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]
| 0.686169
| 7.87376
| 4.603324
| 0.113336
| -0.0011
| 0.259739
| 0.686169
| 7.87376
| 0.23422
|
[
-1,
-1
] |
[
2,
7
] | ||||
C[C@@H]1[C@@H](c2ccccc2)[NH+](C)[C@H](c2ccccc2)[C@H](C)C1(O)C#Cc1ccccc1
|
C(#CC1C[C@@H](c2ccccc2)[NH2+][C@H](c2ccccc2)C1)c1ccccc1
|
[C][C@@H1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][Branch1][C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][Ring2][Ring1][Ring2][Branch1][C][O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
[C][#Branch2][Ring1][#C][#C][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH2+1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0.627774
| 7.016132
| 4.44662
| 0.158109
| 4.0523
| 0.756193
| 0.627774
| 7.016132
| 0.127017
|
[
2,
21
] |
[
2,
21
] | ||||
Cc1ccc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3Cl)CC2)c1
|
O=C(Nc1ccccc1)C1CCN(S(=O)(=O)c2ccccc2)CC1
|
[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][S][=C][Ring2][Ring1][#Branch2]
|
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C]
| 0.834065
| 6.713065
| 1.932285
| 0.87649
| 3.99624
| 0.749327
| 0.834065
| 6.713065
| 0.089133
|
[
6,
15
] |
[
6,
13
] |
O=C(Nc1ccccc1Cl)C1CCN([SH](=O)=O)CC1
|
Cc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1
|
Cc1ccc(C)cc1
|
O=CNc1ccccc1Cl
|
CC[C@H](C(=O)NC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)[N@H+](C)CC
|
C1C2CC3CC1CC(C2)C3
|
[C][C][C@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C@@H1][C][C@@H1][Branch1][=C][C][C][Branch1][C][O][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2][C][Ring1][O][N@H1+1][Branch1][C][C][C][C]
|
[C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][Ring2][C][Ring1][Branch2][C][Ring1][#Branch1]
| 0.69171
| 9.286152
| 6.146764
| 0
| 0.4995
| 0.321052
| 0.69171
| 9.286152
| 0.410769
|
[
-1,
-1
] |
[
5,
16
] |
CC[C@H](C(N)=O)[N@H+](C)CC
|
CCCC(=O)NC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2
|
OC12CC3C[C@H](C1)C[C@@H](C3)C2
|
CC[NH2+]C
|
COC(=O)c1ccc(S(=O)(=O)N(C)C)nc1
|
c1ccncc1
|
[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][N][=C][Ring1][N]
|
[C][=C][C][=N][C][=C][Ring1][=Branch1]
| 0.705665
| 9.235927
| 2.148199
| 0.8148
| 0.1185
| 0.274387
| 0.705665
| 9.235927
| 0.404491
|
[
-1,
-1
] |
[
3,
7
] |
CN(C)S(=O)(=O)c1ccccn1
|
COC(=O)c1cccnc1
|
COC=O
|
CN(C)[SH](=O)=O
|
CCOC(=O)c1cnn(C(C)(C)C)c1C(F)(F)F
|
c1cn[nH]c1
|
[C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][Branch1][C][F][Branch1][C][F][F]
|
[C][C][=N][NH1][C][=Ring1][Branch1]
| 0.771382
| 8.579735
| 2.509082
| 0.711691
| 2.8336
| 0.606929
| 0.771382
| 8.579735
| 0.322467
|
[
-1,
-1
] |
[
4,
13
] |
CC(C)(C)n1nccc1C(F)(F)F
|
CCOC(=O)c1cnn(C(C)(C)C)c1
|
CCOC=O
|
FC(F)F
|
Cc1ccc(NC(=O)c2nnn(-c3ccc(C)cc3)c2O)cc1
|
O=C(Nc1ccccc1)c1cn(-c2ccccc2)nn1
|
[C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Ring1][N][O][C][=C][Ring2][Ring1][=Branch1]
|
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O]
| 0.779437
| 8.478684
| 2.029656
| 0.84867
| 2.84204
| 0.607963
| 0.779437
| 8.478684
| 0.309836
|
[
4,
11
] |
[
5,
11
] | ||||
CCCC[N@H+](C)[C@@H](C)C(=O)Nc1ccc(C#N)cc1
|
c1ccccc1
|
[C][C][C][C][N@H1+1][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2]
|
[C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0.807239
| 8.682933
| 3.808167
| 0.340524
| 1.20008
| 0.406858
| 0.807239
| 8.682933
| 0.335367
|
[
-1,
-1
] |
[
5,
10
] |
CCC(=O)Nc1ccc(C#N)cc1
|
CCCC[N@H+](C)[C@@H](C)C(N)=O
|
CCCC[NH2+]C
|
N#Cc1ccccc1
|
O=C(NCC[C@@H]1CC[N@@H+](Cc2ccccc2)C1)c1cnc[nH]1
|
O=C(NCC[C@@H]1CC[N@@H+](Cc2ccccc2)C1)c1cnc[nH]1
|
[O][=C][Branch2][Ring1][=Branch1][N][C][C][C@@H1][C][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][=C][N][=C][NH1][Ring1][Branch1]
|
[O][=C][Branch2][Ring1][=Branch1][N][C][C][C@@H1][C][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][=C][N][=C][NH1][Ring1][Branch1]
| 0.732688
| 6.172689
| 4.17987
| 0.234323
| 0.6346
| 0.337598
| 0.732688
| 6.172689
| 0.021586
|
[
1,
8
] |
[
4,
8
] |
c1ccc(C[NH+]2CCCC2)cc1
|
O=C(NCC[C@@H]1CC[NH2+]C1)c1cnc[nH]1
|
CCNC(=O)c1cnc[nH]1
|
Cc1ccccc1
|
Cc1ccc(C(=O)[O-])cc1-n1c(C)ccc1C
|
c1ccc(-n2cccc2)cc1
|
[C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][Branch1][C][C][=C][C][=C][Ring1][=Branch1][C]
|
[C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O]
| 0.785897
| 8.801236
| 2.62088
| 0.679749
| 1.76606
| 0.476178
| 0.785897
| 8.801236
| 0.350155
|
[
-1,
-1
] |
[
4,
9
] |
Cc1ccccc1-n1c(C)ccc1C
|
Cc1ccc(C(=O)[O-])cc1
|
O=C[O-]
|
Cc1ccc(C)[nH]1
|
O=C(Nc1cccc(Cl)c1)c1cn(-c2ccccc2)nc1-c1cccnc1
|
O=C(Nc1ccccc1)c1cn(-c2ccccc2)nc1-c1cccnc1
|
[O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1]
|
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1]
| 0.55565
| 8.474807
| 1.981758
| 0.862355
| 4.84
| 0.85267
| 0.55565
| 8.474807
| 0.309351
|
[
9,
12
] |
[
9,
20
] |
c1ccc(-n2ccc(-c3cccnc3)n2)cc1
|
O=C(Nc1cccc(Cl)c1)c1cnn(-c2ccccc2)c1
|
O=CNc1cccc(Cl)c1
|
c1ccncc1
|
Cn1cc2c(n1)[C@@H](C(=O)Nc1ccccc1F)CN(C(=O)c1ccncc1)C2
|
O=C(Nc1ccccc1)[C@H]1CN(C(=O)c2ccncc2)Cc2c[nH]nc21
|
[C][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C@@H1][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2]
|
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][=C][NH1][N][=C][Ring1][Branch1][Ring1][P]
| 0.7575
| 6.619727
| 3.081305
| 0.548198
| 2.3325
| 0.545555
| 0.7575
| 6.619727
| 0.077466
|
[
6,
18
] |
[
6,
18
] |
Cn1cc2c(n1)CCN(C(=O)c1ccncc1)C2
|
Cn1cc2c(n1)[C@@H](C(=O)Nc1ccccc1F)CNC2
|
O=CNc1ccccc1F
|
O=Cc1ccncc1
|
COC[C@@]1(O)CCN(C(=O)Nc2ccc(SC)cc2)CC1(C)C
|
O=C(Nc1ccccc1)N1CCCCC1
|
[C][O][C][C@@][Branch1][C][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][C][Branch1][C][C][C]
|
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1]
| 0.828509
| 6.972551
| 3.107157
| 0.540812
| 3.0498
| 0.633409
| 0.828509
| 6.972551
| 0.121569
|
[
-1,
-1
] |
[
2,
7
] |
CSc1ccc(NC(=O)N2CC[C@H](O)C(C)(C)C2)cc1
|
COC[C@@]1(O)CCNCC1(C)C
|
COC
|
CSc1ccc(NC=O)cc1
|
CCN(C(=O)c1ccccc1)c1nc(-c2ccccc2)cs1
|
O=C(Nc1nc(-c2ccccc2)cs1)c1ccccc1
|
[C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O]
|
[O][=C][Branch2][Ring1][Ring1][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0.711864
| 9.010939
| 1.86165
| 0.896671
| 4.4768
| 0.808186
| 0.711864
| 9.010939
| 0.376367
|
[
2,
13
] |
[
2,
13
] | ||||
CC(C)(C)c1csc(CNC(=O)c2ncoc2C2CC2)n1
|
O=C(NCc1nccs1)c1ncoc1C1CC1
|
[C][C][Branch1][C][C][Branch1][C][C][C][=C][S][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][=N][Ring1][P]
|
[O][=C][Branch1][#Branch2][N][C][C][=N][C][=C][S][Ring1][Branch1][C][N][=C][O][C][=Ring1][Branch1][C][C][C][Ring1][Ring1]
| 0.941286
| 7.400993
| 2.822191
| 0.622231
| 3.236
| 0.656214
| 0.941286
| 7.400993
| 0.175124
|
[
-1,
-1
] |
[
3,
11
] | ||||
CSc1ccccc1NC(=O)[C@@H](C)n1nc(C)c([N+](=O)[O-])c1C
|
O=C(Cn1cccn1)Nc1ccccc1
|
[C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][N][=C][Branch1][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C]
|
[O][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0.514403
| 7.414203
| 2.76167
| 0.639523
| 3.32974
| 0.667695
| 0.514403
| 7.414203
| 0.176775
|
[
-1,
-1
] |
[
10,
17
] |
CCn1nc(C)c([N+](=O)[O-])c1C
|
CSc1ccccc1NC(=O)[C@@H](C)n1nc(C)cc1C
|
CSc1ccccc1NC=O
|
O=[NH+][O-]
|
COc1cccc(CCC(=O)N2C[C@@H](C)[C@@](C)(O)C2)c1
|
O=C(CCc1ccccc1)N1CCCC1
|
[C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C@@][Branch1][C][C][Branch1][C][O][C][Ring1][Branch2][=C][Ring2][Ring1][C]
|
[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1]
| 0.913591
| 9.241211
| 3.009244
| 0.568787
| 1.8571
| 0.487329
| 0.913591
| 9.241211
| 0.405151
|
[
-1,
-1
] |
[
6,
10
] |
CCC(=O)N1C[C@@H](C)[C@@](C)(O)C1
|
COc1cccc(CCC=O)c1
|
COc1ccccc1
|
C[C@@H]1CNC[C@]1(C)O
|
O=C(COc1cccc(Cl)c1)Nc1cccnc1
|
O=C(COc1ccccc1)Nc1cccnc1
|
[O][=C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=C][C][=C][N][=C][Ring1][=Branch1]
|
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][N][=C][Ring1][=Branch1]
| 0.921759
| 8.260854
| 1.67025
| 0.951357
| 2.7525
| 0.596996
| 0.921759
| 8.260854
| 0.282607
|
[
-1,
-1
] |
[
3,
11
] |
O=C(CO)Nc1cccnc1
|
NC(=O)COc1cccc(Cl)c1
|
Clc1ccccc1
|
c1ccncc1
|
N#CCOc1ccc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1
|
O=C1S/C(=C/c2ccccc2)C(=O)N1Cc1ccccc1
|
[N][#C][C][O][C][=C][C][=C][Branch2][Ring1][#C][/C][=C][/S][C][=Branch1][C][=O][N][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Ring1][S][=O][C][=C][Ring2][Ring1][Branch2]
|
[O][=C][S][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0.415764
| 10.672056
| 2.291357
| 0.773898
| 3.73368
| 0.717169
| 0.415764
| 10.672056
| 0.584007
|
[
8,
14
] |
[
8,
14
] |
O=C1CSC(=O)N1Cc1ccc([N+](=O)[O-])cc1
|
CN1C(=O)S/C(=C/c2ccc(OCC#N)cc2)C1=O
|
Cc1ccc(OCC#N)cc1
|
O=[N+]([O-])c1ccccc1
|
Cc1ccc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)c(-n2cnnc2)c1
|
O=C(COc1ccccc1-n1cnnc1)Nc1cc2c(s1)CCCC2
|
[C][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][=Branch1][C][=Ring1][Branch1][C][#N][C][C][C][C][Ring1][=Branch2][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=C][Ring2][Ring1][O]
|
[O][=C][Branch2][Ring1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Ring1][Branch1][N][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1]
| 0.71703
| 7.697971
| 2.625797
| 0.678344
| 3.4052
| 0.676938
| 0.71703
| 7.697971
| 0.212246
|
[
-1,
-1
] |
[
8,
21
] |
Cc1ccc(OCC=O)c(-n2cnnc2)c1
|
Cc1ccc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1
|
N#Cc1c(N)sc2c1CCCC2
|
c1nnc[nH]1
|
CN(C)C(=O)N1C[C@H]2C[N@H+](CCOc3ccccc3)C[C@@]2(C(=O)[O-])C1
|
c1ccc(OCC[N@@H+]2CC3CNC[C@H]3C2)cc1
|
[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][N@H1+1][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@][Ring1][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring2][Ring1][Ring2]
|
[C][=C][C][=C][Branch1][S][O][C][C][N@@H1+1][C][C][C][N][C][C@H1][Ring1][Branch1][C][Ring1][Branch2][C][=C][Ring1][P]
| 0.689835
| 8.355854
| 4.72131
| 0.079626
| -1.6864
| 0.053326
| 0.689835
| 8.355854
| 0.294482
|
[
-1,
-1
] |
[
4,
9
] |
O=C([O-])[C@]12CNC[C@H]1C[N@H+](CCOc1ccccc1)C2
|
CN(C)C(=O)N1C[C@H]2C[NH2+]C[C@@]2(C(=O)[O-])C1
|
CN(C)C=O
|
CCOc1ccccc1
|
O=C(Oc1ccccc1)C1[C@H]2CCC[C@@H]1C2c1ccccc1
|
O=C(Oc1ccccc1)C1[C@H]2CCC[C@@H]1C2c1ccccc1
|
[O][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
[O][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0.618004
| 10.283808
| 3.815532
| 0.338419
| 4.4219
| 0.801461
| 0.618004
| 10.283808
| 0.535476
|
[
8,
15
] |
[
8,
15
] | ||||
CCCCN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O
|
O=C1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N1
|
[C][C][C][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][S][=O]
|
[O][=C][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][Ring1][S]
| 0.828626
| 8.868917
| 2.667957
| 0.666298
| 2.4309
| 0.557607
| 0.828626
| 8.868917
| 0.358615
|
[
-1,
-1
] |
[
3,
8
] | ||||
Cc1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)no1
|
O=C(Nc1ccccc1)Nc1ccon1
|
[C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=N][O][Ring1][P]
|
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][O][N][=Ring1][Branch1]
| 0.878365
| 7.950727
| 1.936291
| 0.875345
| 3.93382
| 0.741682
| 0.878365
| 7.950727
| 0.243841
|
[
-1,
-1
] |
[
3,
7
] |
NC(=O)Nc1ccc(Cl)c(Cl)c1
|
Cc1cc(NC(N)=O)no1
|
Cc1ccno1
|
Clc1ccccc1Cl
|
COc1ccc(Cl)cc1NC(=O)c1nnn(-c2ccccc2OC)c1C
|
O=C(Nc1ccccc1)c1cn(-c2ccccc2)nn1
|
[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Ring1][=N][C]
|
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O]
| 0.741189
| 6.703973
| 2.029031
| 0.848848
| 3.49862
| 0.68838
| 0.741189
| 6.703973
| 0.087997
|
[
8,
15
] |
[
9,
15
] | ||||
C[C@@H](C[NH3+])N(C)C(=O)c1ccccc1Br
|
c1ccccc1
|
[C][C@@H1][Branch1][Ring1][C][NH3+1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br]
|
[C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0.881264
| 7.429151
| 3.245614
| 0.501253
| 1.1515
| 0.400908
| 0.881264
| 7.429151
| 0.178644
|
[
-1,
-1
] |
[
3,
7
] |
CNC(=O)c1ccccc1Br
|
C[C@@H](C[NH3+])N(C)C=O
|
CCC[NH3+]
|
Brc1ccccc1
|
O=C(Nc1cccc(-c2cnc[nH]2)c1)N1CCC[C@H](Cn2ccnc2)C1
|
O=C(Nc1cccc(-c2cnc[nH]2)c1)N1CCC[C@H](Cn2ccnc2)C1
|
[O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][C][=C][N][=C][NH1][Ring1][Branch1][=C][Ring1][O][N][C][C][C][C@H1][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][N]
|
[O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][C][=C][N][=C][NH1][Ring1][Branch1][=C][Ring1][O][N][C][C][C][C@H1][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][N]
| 0.758179
| 9.523103
| 2.999148
| 0.571672
| 3.2173
| 0.653924
| 0.758179
| 9.523103
| 0.440388
|
[
1,
18
] |
[
1,
19
] | ||||
CCc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccccc4C)[C@@H]3C2=O)cc1
|
O=C(CN1N=N[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21)Nc1ccccc1
|
[C][C][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C@H1][N][=N][N][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][S][C][Ring2][Ring1][Ring2][=O][C][=C][Ring2][Ring1][O]
|
[O][=C][Branch2][Ring1][=C][C][N][N][=N][C@@H1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Ring1][=N][Ring1][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0.79252
| 6.99235
| 3.113154
| 0.539099
| 2.48932
| 0.564762
| 0.79252
| 6.99235
| 0.124044
|
[
5,
15
] |
[
5,
12
] |
Cc1ccccc1NC(=O)CN1N=N[C@@H]2C(=O)NC(=O)[C@H]21
|
CCc1ccc(N2C(=O)[C@H]3N=NN[C@@H]3C2=O)cc1
|
CCc1ccccc1
|
CC(=O)Nc1ccccc1C
|
Cc1ccoc1C(=O)Nc1ccc(OCC(=O)N2CCOCC2)cc1
|
O=C(Nc1ccc(OCC(=O)N2CCOCC2)cc1)c1ccco1
|
[C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][S]
|
[O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][S][C][=C][C][=C][O][Ring1][Branch1]
| 0.898049
| 9.574498
| 2.106153
| 0.826813
| 2.07792
| 0.514374
| 0.898049
| 9.574498
| 0.446812
|
[
5,
16
] |
[
7,
14
] |
Nc1ccc(OCC(=O)N2CCOCC2)cc1
|
COc1ccc(NC(=O)c2occc2C)cc1
|
Cc1ccoc1C=O
|
O=CN1CCOCC1
|
Cc1cc(C)c2[nH]c(C(=O)NCC3(C(=O)[O-])CCCC3)c(C)c2c1
|
O=C(NCC1CCCC1)c1cc2ccccc2[nH]1
|
[C][C][=C][C][Branch1][C][C][=C][NH1][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][C][Ring1][Branch2][=C][Branch1][C][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][#Branch1]
|
[O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]
| 0.901937
| 8.317057
| 2.975158
| 0.578526
| 2.13326
| 0.521152
| 0.901937
| 8.317057
| 0.289632
|
[
-1,
-1
] |
[
7,
12
] |
O=CNCC1(C(=O)[O-])CCCC1
|
Cc1cc(C)c2[nH]c(C(=O)NCC3CCCC3)c(C)c2c1
|
Cc1cc(C)c2[nH]cc(C)c2c1
|
O=C[O-]
|
CCOc1cc(Br)c(CC(=O)NC(C)C)cc1OCC
|
c1ccccc1
|
[C][C][O][C][=C][C][Branch1][C][Br][=C][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][=C][O][C][C]
|
[C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0.825544
| 7.284364
| 2.052959
| 0.842012
| 3.3136
| 0.665719
| 0.825544
| 7.284364
| 0.160546
|
[
-1,
-1
] |
[
2,
7
] | ||||
S=C(NCc1ccccc1)N1CC[NH+](Cc2ccccc2)CC1
|
S=C(NCc1ccccc1)N1CC[NH+](Cc2ccccc2)CC1
|
[S][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N]
|
[S][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N]
| 0.830254
| 7.38538
| 3.080513
| 0.548425
| 1.4618
| 0.438913
| 0.830254
| 7.38538
| 0.173172
|
[
9,
13
] |
[
9,
13
] | ||||
CCN1CC[NH2+][C@H](Cc2ccc(-c3cccc(OC)c3)cc2)C1=O
|
O=C1NCC[NH2+][C@@H]1Cc1ccc(-c2ccccc2)cc1
|
[C][C][N][C][C][NH2+1][C@H1][Branch2][Ring1][Branch2][C][C][=C][C][=C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Ring1][=C][C][Ring2][Ring1][Branch1][=O]
|
[O][=C][N][C][C][NH2+1][C@@H1][Ring1][=Branch1][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N]
| 0.909389
| 9.76126
| 3.369151
| 0.465957
| 1.6988
| 0.46794
| 0.909389
| 9.76126
| 0.470158
|
[
6,
11
] |
[
6,
11
] |
COc1cccc(-c2ccc(C)cc2)c1
|
CCN1CC[NH2+][C@H](Cc2ccccc2)C1=O
|
CCN1CC[NH2+]CC1=O
|
COc1ccccc1
|
CCc1[nH]nc(C(=O)N2C[C@@H](C(C)C)O[C@@H](c3ccccc3)C2)c1C
|
O=C(c1cc[nH]n1)N1CCO[C@@H](c2ccccc2)C1
|
[C][C][C][NH1][N][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][=Ring2][Ring1][=Branch1][C]
|
[O][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][N][C][C][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N]
| 0.925529
| 8.168728
| 3.434333
| 0.447333
| 3.51882
| 0.690854
| 0.925529
| 8.168728
| 0.271091
|
[
5,
15
] |
[
7,
15
] |
CC(C)[C@@H]1CNC[C@H](c2ccccc2)O1
|
CCc1[nH]nc(C(=O)N2CCO[C@H](C(C)C)C2)c1C
|
CCc1[nH]nc(C=O)c1C
|
c1ccccc1
|
COc1ccc(C2=NOC(=O)/C2=C\c2cccc([N+](=O)[O-])c2[O-])cc1OC
|
O=C1ON=C(c2ccccc2)/C1=C/c1ccccc1
|
[C][O][C][=C][C][=C][Branch2][Ring1][N][C][=N][O][C][=Branch1][C][=O][/C][Ring1][=Branch1][=C][\C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][O-1][C][=C][Ring2][Ring1][#Branch1][O][C]
|
[O][=C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][Ring1][O][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0.341754
| 11.430234
| 2.958217
| 0.583367
| 2.0301
| 0.508517
| 0.341754
| 11.430234
| 0.678779
|
[
5,
12
] |
[
5,
12
] |
O=C1ON=C/C1=C/c1cccc([N+](=O)[O-])c1[O-]
|
C=C1C(=O)ON=C1c1ccc(OC)c(OC)c1
|
COc1ccccc1OC
|
O=[N+]([O-])c1ccccc1[O-]
|
Cc1ccc(/[NH+]=C(\N)Nc2ncccc2[N+](=O)[O-])cc1
|
C(Nc1ccccn1)=[NH+]c1ccccc1
|
[C][C][=C][C][=C][Branch2][Ring1][Ring2][/NH1+1][=C][Branch1][C][\N][N][C][=N][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Ring1]
|
[C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=NH1+1][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0.324973
| 7.559911
| 3.276805
| 0.492341
| 0.43712
| 0.313411
| 0.324973
| 7.559911
| 0.194989
|
[
-1,
-1
] |
[
5,
14
] | ||||
Cc1ccc(C)c([C@H](C)NC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1
|
O=C(CNc1ccc2c(c1)OCCO2)NCc1ccccc1
|
[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][=Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][N]
|
[O][=C][Branch2][Ring1][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0.779737
| 7.583261
| 2.785736
| 0.632647
| 2.71804
| 0.592775
| 0.779737
| 7.583261
| 0.197908
|
[
8,
13
] |
[
8,
13
] |
CS(=O)(=O)N(CC(N)=O)c1ccc2c(c1)OCCO2
|
Cc1ccc(C)c([C@H](C)NC(=O)CNS(C)(=O)=O)c1
|
CCc1cc(C)ccc1C
|
c1ccc2c(c1)OCCO2
|
CCCc1nnsc1C(=O)N1CCc2nc(NC(=O)OCC)sc2C1
|
O=C(c1cnns1)N1CCc2ncsc2C1
|
[C][C][C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][=C][Branch1][=Branch2][N][C][=Branch1][C][=O][O][C][C][S][C][=Ring1][O][C][Ring1][#C]
|
[O][=C][Branch1][Branch2][C][=C][N][=N][S][Ring1][Branch1][N][C][C][C][N][=C][S][C][=Ring1][Branch1][C][Ring1][=Branch2]
| 0.855152
| 7.201421
| 2.744056
| 0.644555
| 2.714
| 0.59228
| 0.855152
| 7.201421
| 0.150178
|
[
7,
15
] |
[
9,
15
] |
CCOC(=O)Nc1nc2c(s1)CNCC2
|
CCCc1nnsc1C(=O)N1CCc2ncsc2C1
|
CCCc1nnsc1C=O
|
CCOC(N)=O
|
CCN(CC)c1ccc(C(F)(F)F)cc1NC(=O)c1cccnc1SC
|
O=C(Nc1ccccc1)c1cccnc1
|
[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C]
|
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1]
| 0.719368
| 7.752478
| 2.374038
| 0.750275
| 4.9208
| 0.862566
| 0.719368
| 7.752478
| 0.21906
|
[
-1,
-1
] |
[
8,
15
] |
CCN(CC)c1ccccc1NC(=O)c1cccnc1SC
|
CCN(CC)c1ccc(C(F)(F)F)cc1N
|
FC(F)F
|
CSc1ncccc1C=O
|
C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2cccc(F)c2)cc1
|
O=C1Nc2ccccc2[C@]12C[C@H](c1ccc(OCc3ccccc3)cc1)CN2
|
[C][C@@H1][N][C@][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C@H1][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C@@H1][Ring1][P][C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring1][#C]
|
[O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring1][=Branch2][C][C@H1][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][N][Ring2][Ring1][Ring1]
| 0.456025
| 7.557951
| 4.204627
| 0.22725
| 3.9729
| 0.746469
| 0.456025
| 7.557951
| 0.194744
|
[
17,
21
] |
[
13,
17
] |
C[C@@H]1N[C@@]2(C[C@@H]1c1ccc(OCc3cccc(F)c3)cc1)C(=O)Nc1ccccc12
|
C[C@H]1C[C@@H]([N+](=O)[O-])[C@]2(N1)C(=O)Nc1ccccc12
|
O=[NH+][O-]
|
Fc1cccc(COc2ccccc2)c1
|
CCC[C@H](n1nnc2ccccc21)[NH+]1CCOCC1
|
c1ccc2c(c1)nnn2C[NH+]1CCOCC1
|
[C][C][C][C@H1][Branch1][=C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][NH1+1][C][C][O][C][C][Ring1][=Branch1]
|
[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][C][NH1+1][C][C][O][C][C][Ring1][=Branch1]
| 0.87846
| 7.993569
| 4.14174
| 0.245217
| 0.6451
| 0.338885
| 0.87846
| 7.993569
| 0.249196
|
[
-1,
-1
] |
[
2,
12
] |
c1ccc2c(c1)nnn2C[NH+]1CCOCC1
|
CCCCn1nnc2ccccc21
|
CCC
|
C1COCC[NH2+]1
|
Cc1cc([C@@H]2CCCN(C(=O)N[C@H](C)c3ncc(C)s3)C2)[nH]n1
|
O=C(NCc1nccs1)N1CCC[C@@H](c2ccn[nH]2)C1
|
[C][C][C][=C][Branch2][Ring1][#C][C@@H1][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][Ring1][P][NH1][N][=Ring2][Ring1][=Branch1]
|
[O][=C][Branch1][#Branch2][N][C][C][=N][C][=C][S][Ring1][Branch1][N][C][C][C][C@@H1][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][Ring1][O]
| 0.906039
| 6.81109
| 3.625822
| 0.392622
| 3.13324
| 0.643628
| 0.906039
| 6.81109
| 0.101386
|
[
3,
11
] |
[
3,
11
] |
Cc1cnc([C@@H](C)NC(=O)N2CCCCC2)s1
|
Cc1cc([C@@H]2CCCN(C(N)=O)C2)[nH]n1
|
Cc1cc[nH]n1
|
CCc1ncc(C)s1
|
COc1cccc(/C=N/c2cccc(NC(=O)c3ccco3)c2)c1O
|
O=C(Nc1cccc(/N=C/c2ccccc2)c1)c1ccco1
|
[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][/C][=N][/C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C][=C][Ring2][Ring1][=Branch1][O]
|
[O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][O][/N][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][C][=C][C][=C][O][Ring1][Branch1]
| 0.689892
| 13.17137
| 2.280347
| 0.777044
| 3.9967
| 0.749384
| 0.689892
| 13.17137
| 0.896421
|
[
6,
14
] |
[
6,
13
] |
C=Nc1cccc(NC(=O)c2ccco2)c1
|
COc1cccc(/C=N/c2ccccc2)c1O
|
COc1ccccc1O
|
NC(=O)c1ccco1
|
Cc1nn(C)c(C)c1CN(CCO)C(=O)[C@@H](c1ccc2c(c1)OCO2)[NH+](C)C
|
O=C(Cc1ccc2c(c1)OCO2)NCc1cn[nH]c1
|
[C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][NH1+1][Branch1][C][C][C]
|
[O][=C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][C][=N][NH1][C][=Ring1][Branch1]
| 0.695329
| 7.341658
| 3.747951
| 0.357728
| -0.02766
| 0.256486
| 0.695329
| 7.341658
| 0.167707
|
[
8,
15
] |
[
8,
15
] |
C[NH+](C)[C@@H](C(=O)NCCO)c1ccc2c(c1)OCO2
|
Cc1nn(C)c(C)c1CN(CCO)C(=O)C[NH+](C)C
|
Cc1nn(C)c(C)c1C
|
c1ccc2c(c1)OCO2
|
Cc1ccc2[nH]c(C(=O)[O-])c(NC(=O)c3ccccc3)c2c1
|
O=C(Nc1c[nH]c2ccccc12)c1ccccc1
|
[C][C][=C][C][=C][NH1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=C][Ring2][Ring1][Branch1]
|
[O][=C][Branch1][#C][N][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0.775084
| 8.920996
| 2.294927
| 0.772878
| 2.09212
| 0.516113
| 0.775084
| 8.920996
| 0.365124
|
[
-1,
-1
] |
[
6,
10
] |
Cc1ccc2[nH]cc(NC(=O)c3ccccc3)c2c1
|
Cc1ccc2[nH]c(C(=O)[O-])cc2c1
|
O=C[O-]
|
NC(=O)c1ccccc1
|
Cc1ccc(CS(=O)(=O)Nc2ccc(Cl)cc2)cc1
|
O=S(=O)(Cc1ccccc1)Nc1ccccc1
|
[C][C][=C][C][=C][Branch2][Ring1][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C]
|
[O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0.936714
| 11.008068
| 1.670995
| 0.951144
| 3.59032
| 0.699611
| 0.936714
| 11.008068
| 0.626009
|
[
-1,
-1
] |
[
4,
9
] |
CS(=O)(=O)Nc1ccc(Cl)cc1
|
Cc1ccc(CS(N)(=O)=O)cc1
|
Cc1ccccc1
|
Clc1ccccc1
|
CCOc1cnc(-c2ccc(Cl)cc2)o1
|
c1ccc(-c2ncco2)cc1
|
[C][C][O][C][=C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][N]
|
[C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][O][Ring1][Branch1][C][=C][Ring1][O]
| 0.800179
| 9.26477
| 2.237483
| 0.789291
| 3.3937
| 0.675529
| 0.800179
| 9.26477
| 0.408096
|
[
-1,
-1
] |
[
2,
6
] |
Clc1ccc(-c2ncco2)cc1
|
CCOc1cnco1
|
CCO
|
Clc1ccccc1
|
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