Datasets:
jarod0411
/
covid_linker

Dataset card Viewer Files Community
1
DockingScore
float64
6
12.2
smiles
stringlengths
23
93
scaffold_smiles
stringlengths
7
93
selfies
stringlengths
81
361
scaffold_selfies
stringlengths
31
343
sa
float64
1.31
7.01
norm_sa
float64
0
1
sol
float64
-2.95
5.28
norm_sol
float64
0
0.91
qed
float64
0.17
0.94
dock
float64
6
12.2
norm_dock
float64
0
0.78
split_min
sequencelengths
2
2
split_std
sequencelengths
2
2
overlap_p1
stringlengths
0
80
overlap_p2
stringlengths
0
76
seperate_p1
stringlengths
0
47
seperate_p2
stringlengths
0
55
10.038073
Cc1ccn2cc(C[N@@H+]3CCC[C@H](CNC(=O)c4sccc4C)C3)nc2c1
O=C(NC[C@H]1CCC[N@@H+](Cc2cn3ccccc3n2)C1)c1cccs1
[C][C][C][=C][N][C][=C][Branch2][Ring1][#Branch2][C][N@@H1+1][C][C][C][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][C][Ring1][S][N][=C][Ring2][Ring1][=Branch1][C][=Ring2][Ring1][#Branch2]
[O][=C][Branch2][Ring1][O][N][C][C@H1][C][C][C][N@@H1+1][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][Ring1][S][C][=C][C][=C][S][Ring1][Branch1]
4.303561
0.198983
2.23754
0.533924
0.709956
10.038073
0.504759
[ 6, 13 ]
[ 6, 12 ]
Cc1ccsc1C(=O)NC[C@H]1CCC[N@@H+](C)C1
Cc1ccn2cc(C[NH+]3CCCCC3)nc2c1
Cc1ccn2ccnc2c1
CNC(=O)c1sccc1C
8.049915
CCCCNC(=O)CN1C(=O)N[C@@H](c2ccc(OC)cc2)C2=C1COC2=O
O=C1NC2=C(C(=O)OC2)[C@H](c2ccccc2)N1
[C][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring1][#C][C][O][C][Ring1][Branch1][=O]
[O][=C][N][C][=C][Branch1][=Branch2][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][S]
2.942951
0.587728
1.4887
0.442207
0.557519
8.049915
0.256239
[ 7, 12 ]
[ 7, 12 ]
COc1ccc([C@@H]2NC(=O)NC3=C2C(=O)OC3)cc1
CCCCNC(=O)CN1C(=O)NCC2=C1COC2=O
CCCCNC(C)=O
COc1ccccc1
11.939644
O=C([O-])CC[N@H+]1Cc2ccccc2O[C@H](c2ccccc2)C1
c1ccc([C@@H]2C[NH2+]Cc3ccccc3O2)cc1
[O][=C][Branch1][C][O-1][C][C][N@H1+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P]
[C][=C][C][=C][Branch1][S][C@@H1][C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][Ring1][P]
4.218157
0.223384
0.3452
0.302153
0.885576
11.939644
0.742455
[ -1, -1 ]
[ 4, 14 ]
7.131331
C[C@H](C(=O)N1CCCCC1)[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
O=C(C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)N1CCCCC1
[C][C@H1][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][NH1+1][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1]
[O][=C][Branch2][Ring2][Branch1][C][NH1+1][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1][N][C][C][C][C][C][Ring1][=Branch1]
3.651295
0.385344
0.8556
0.364666
0.785855
7.131331
0.141416
[ 9, 16 ]
[ 9, 16 ]
O=S(=O)(c1ccc2c(c1)CCCC2)N1CC[NH2+]CC1
C[C@H](C(=O)N1CCCCC1)[NH+]1CCN([SH](=O)=O)CC1
CCC(=O)N1CCCCC1
c1ccc2c(c1)CCCC2
6.697551
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O
O=C(CNc1ccccc1)NCc1ccccc1
[C][C][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][N][Branch1][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][S][Branch1][C][C][=Branch1][C][=O][=O]
[O][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.030918
0.562595
2.63144
0.582169
0.569952
6.697551
0.087194
[ 6, 8 ]
[ 7, 19 ]
CC[C@H](NC(=O)CN(c1c(C)cccc1C)S(C)(=O)=O)C(=O)NC
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(C)=O
COc1cccc(C)c1
Cc1cccc(C)c1NS(C)(=O)=O
9.958178
N/C(=[NH+]\OC(=O)CCc1ccccc1)c1cccnc1
O=C(CCc1ccccc1)O[NH+]=Cc1cccnc1
[N][/C][=Branch1][P][=NH1+1][\O][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1]
[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][NH1+1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1]
2.824346
0.621615
-0.0415
0.254791
0.34567
9.958178
0.494772
[ 1, 7 ]
[ 1, 5 ]
7.912249
Cc1c(C(=O)N(C)[C@@H](c2ccccn2)C2CC2)n(C)c2c(C)cccc12
O=C(N[C@@H](c1ccccn1)C1CC1)c1cc2ccccc2[nH]1
[C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][=Branch2][Ring1][#Branch1]
[O][=C][Branch2][Ring1][C][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]
3.192673
0.516379
4.41344
0.800425
0.700849
7.912249
0.239031
[ 2, 7 ]
[ 2, 7 ]
CN(C=O)[C@@H](c1ccccn1)C1CC1
Cc1c(C(=O)N(C)CC2CC2)n(C)c2c(C)cccc12
Cc1cn(C)c2c(C)cccc12
c1ccncc1
9.906035
CCNC(=O)NC(=O)COC(=O)c1sccc1-c1ccc(C)cc1
c1ccc(-c2ccsc2)cc1
[C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
[C][=C][C][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][=C][Ring1][O]
2.103576
0.82755
2.72602
0.593753
0.815445
9.906035
0.488254
[ 5, 16 ]
[ 7, 16 ]
COC(=O)c1sccc1-c1ccc(C)cc1
CCNC(=O)NC(=O)COC(=O)c1cccs1
CCNC(=O)NC=O
Cc1ccccc1
7.921652
Fc1cccc(CSc2nnc(-c3ccco3)n2Cc2ccco2)c1
c1ccc(CSc2nnc(-c3ccco3)n2Cc2ccco2)cc1
[F][C][=C][C][=C][C][Branch2][Ring1][O][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][Branch2]
[C][=C][C][=C][Branch2][Ring1][O][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Branch2]
2.279733
0.777219
4.6108
0.824598
0.47278
7.921652
0.240207
[ 5, 17 ]
[ 6, 11 ]
10.81517
O=C(/[NH+]=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1)c1ccccc1
O=C(/[NH+]=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1)c1ccccc1
[O][=C][Branch2][Ring1][=N][/NH1+1][=C][\S][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch2][Ring1][=N][/NH1+1][=C][\S][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.750207
0.357084
0.678
0.342914
0.838872
10.81517
0.601896
[ 1, 12 ]
[ 2, 12 ]
10.630995
N#Cc1c(NC(=O)[C@H]2[C@H](C(=O)[O-])[C@@H]3C=C[C@H]2C3)sc2c1CCC2
O=C(Nc1cc2c(s1)CCC2)[C@H]1C[C@@H]2C=C[C@H]1C2
[N][#C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C@H1][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][C][=C][C@H1][Ring1][=Branch2][C][Ring1][Branch1][S][C][=C][Ring2][Ring1][C][C][C][C][Ring1][Branch1]
[O][=C][Branch1][S][N][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1][C@H1][C][C@@H1][C][=C][C@H1][Ring1][=Branch1][C][Ring1][Branch1]
4.778732
0.063219
1.23518
0.411157
0.845224
10.630995
0.578874
[ -1, -1 ]
[ 6, 8 ]
O=C([O-])[C@H]1C[C@H]2C=C[C@@H]1C2
N#Cc1c(NC(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)sc2c1CCC2
N#Cc1c(NC=O)sc2c1CCC2
O=C[O-]
10.333835
O=C(c1ccn(C(F)F)n1)N(CCc1ccccc1)Cc1cccnc1
O=C(c1cc[nH]n1)N(CCc1ccccc1)Cc1cccnc1
[O][=C][Branch1][#C][C][C][=C][N][Branch1][=Branch1][C][Branch1][C][F][F][N][=Ring1][Branch2][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1]
[O][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1]
2.361351
0.7539
3.5583
0.695689
0.650404
10.333835
0.541729
[ 1, 10 ]
[ 1, 10 ]
O=CN(CCc1ccccc1)Cc1cccnc1
O=C(NCc1cccnc1)c1ccn(C(F)F)n1
FC(F)n1cccn1
CCc1ccccc1
6.09799
CO[C@@]1(C(=O)N(C)c2ncccc2C)CCSC1
O=C(Nc1ccccn1)C1CCSC1
[C][O][C@@][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][C][S][C][Ring1][S]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][S][C][Ring1][Branch1]
3.708976
0.368864
1.87492
0.489511
0.837451
6.09799
0.012249
[ -1, -1 ]
[ 2, 6 ]
Cc1cccnc1N(C)C=O
CNC(=O)[C@]1(OC)CCSC1
CO[C@H]1CCSC1
Cc1cccnc1
11.360509
CCOC(=O)c1nnn(/N=C\c2ccc(F)cc2)c1OCC(=O)c1ccccc1
O=C(COc1cnnn1/N=C\c1ccccc1)c1ccccc1
[C][C][O][C][=Branch1][C][=O][C][N][=N][N][Branch1][=C][/N][=C][\C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][=C][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch2][Ring1][Ring2][C][O][C][=C][N][=N][N][Ring1][Branch1][/N][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.532461
0.705011
2.7378
0.595195
0.330046
11.360509
0.670064
[ 8, 18 ]
[ 8, 18 ]
CCOC(=O)c1nn[nH]c1OCC(=O)c1ccccc1
CCOC(=O)c1cn(/N=C\c2ccc(F)cc2)nn1
N=Cc1ccc(F)cc1
O=C(CO)c1ccccc1
8.817282
S=C(NCc1ccccc1)N1CCn2cccc2[C@@H]1c1cccs1
S=C(NCc1ccccc1)N1CCn2cccc2[C@@H]1c1cccs1
[S][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][=C][C][=C][Ring1][Branch1][C@@H1][Ring1][=Branch2][C][=C][C][=C][S][Ring1][Branch1]
[S][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][=C][C][=C][Ring1][Branch1][C@@H1][Ring1][=Branch2][C][=C][C][=C][S][Ring1][Branch1]
2.835487
0.618432
4.0293
0.753376
0.718103
8.817282
0.35216
[ -1, -1 ]
[ 9, 18 ]
c1csc([C@@H]2NCCn3cccc32)c1
S=C(NCc1ccccc1)N1CCn2cccc2C1
S=CNCc1ccccc1
c1ccsc1
7.302764
Cc1noc(C)c1COc1cccc(C(=O)N2CCOC[C@H](Cc3cccc4ncccc34)C2)c1
O=C(c1cccc(OCc2cnoc2)c1)N1CCOC[C@H](Cc2cccc3ncccc23)C1
[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Branch1][S][C][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][C][=C][Ring2][Ring1][#Branch2]
[O][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][O][C][C][C][=N][O][C][=Ring1][Branch1][=C][Ring1][=N][N][C][C][O][C][C@H1][Branch1][S][C][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][C]
2.985512
0.575568
4.74994
0.841639
0.403906
7.302764
0.162845
[ 8, 22 ]
[ 13, 22 ]
O=CN1CCOC[C@H](Cc2cccc3ncccc23)C1
Cc1noc(C)c1COc1cccc(C(=O)N2CCOC[C@H](C)C2)c1
Cc1noc(C)c1COc1ccccc1
c1ccc2ncccc2c1
7.311671
O=C(NC[C@H]1CCC2(CC[NH+](Cc3ccncc3)CC2)O1)c1ccc(N2CCOCC2)cc1
O=C(NC[C@H]1CCC2(CC[NH+](Cc3ccncc3)CC2)O1)c1ccc(N2CCOCC2)cc1
[O][=C][Branch2][Ring1][#C][N][C][C@H1][C][C][C][Branch2][Ring1][Ring1][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N][O][Ring1][P][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N]
[O][=C][Branch2][Ring1][#C][N][C][C@H1][C][C][C][Branch2][Ring1][Ring1][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N][O][Ring1][P][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N]
4.24299
0.216289
1.4447
0.436818
0.695939
7.311671
0.163959
[ 1, 24 ]
[ 3, 10 ]
c1cc(C[NH+]2CCC3(CCCO3)CC2)ccn1
O=C(NC[C@H]1CCC2(CC[NH2+]CC2)O1)c1ccc(N2CCOCC2)cc1
CNC(=O)c1ccc(N2CCOCC2)cc1
Cc1ccncc1
10.538347
CC[N@@H+](Cc1n[nH]c(C)c1Cl)C1CCOCC1
c1cc(C[NH2+]C2CCOCC2)n[nH]1
[C][C][N@@H1+1][Branch1][=N][C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][Cl][C][C][C][O][C][C][Ring1][=Branch1]
[C][=C][C][Branch1][O][C][NH2+1][C][C][C][O][C][C][Ring1][=Branch1][=N][NH1][Ring1][=N]
4.579149
0.120243
0.95532
0.37688
0.844792
10.538347
0.567293
[ -1, -1 ]
[ 3, 10 ]
CC[N@@H+](C)C1CCOCC1
CC[NH2+]Cc1n[nH]c(C)c1Cl
Cc1[nH]ncc1Cl
C1CCOCC1
9.557055
Cc1occc1C(=O)N1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1
O=C(c1ccoc1)N1CCOc2ccc(-c3ccccc3)cc2C1
[C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][=C][Branch1][C][O][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring1][=C][C][Ring2][Ring1][Ring1]
[O][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][N][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][Ring1][P]
2.459944
0.72573
4.64882
0.829254
0.699297
9.557055
0.444632
[ 7, 16 ]
[ 7, 16 ]
Oc1cc(-c2cccc(Cl)c2)cc2c1OCCNC2
Cc1occc1C(=O)N1CCOc2c(O)cccc2C1
Cc1occc1C=O
Clc1ccccc1
10.263544
Cc1ccc(Nc2nn[nH]c2C(=O)NCc2ccc(F)cc2)cc1C
O=C(NCc1ccccc1)c1[nH]nnc1Nc1ccccc1
[C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][N][=N][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1][C]
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1][N][=N][C][=Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.397288
0.743632
3.23424
0.655999
0.666345
10.263544
0.532943
[ 5, 12 ]
[ 5, 12 ]
O=C(NCc1ccc(F)cc1)c1cnn[nH]1
Cc1ccc(Nc2nn[nH]c2C=O)cc1C
Cc1ccc(N)cc1C
NCc1ccc(F)cc1
7.785395
COc1ccc(NC(=O)[C@]23C[C@H]2CN(Cc2ccccc2)S3(=O)=O)cc1OC
O=C(Nc1ccccc1)[C@]12C[C@H]1CN(Cc1ccccc1)S2(=O)=O
[C][O][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@][C][C@H1][Ring1][Ring1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][Branch2][O][C]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][C][C@H1][Ring1][Ring1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N][=Branch1][C][=O][=O]
3.458958
0.440298
2.2466
0.535034
0.801115
7.785395
0.223174
[ 5, 13 ]
[ 8, 13 ]
O=S1(=O)[C@@H]2C[C@H]2CN1Cc1ccccc1
COc1ccc(NC(=O)[C@]23C[C@H]2CNS3(=O)=O)cc1OC
COc1ccc(NC=O)cc1OC
Cc1ccccc1
8.880049
Cc1ccccc1NC(=O)CCNC(=O)c1ccccc1
O=C(CCNC(=O)c1ccccc1)Nc1ccccc1
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch1][S][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.436319
1
2.75362
0.597133
0.885589
8.880049
0.360006
[ 6, 14 ]
[ 7, 14 ]
7.769495
CCO[C@@H]1C[C@H](NC(=O)c2c[nH]nn2)C1(CC)CC
O=C(NC1CCC1)c1c[nH]nn1
[C][C][O][C@@H1][C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][=C][NH1][N][=N][Ring1][Branch1][C][Ring1][N][Branch1][Ring1][C][C][C][C]
[O][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring2][C][=C][NH1][N][=N][Ring1][Branch1]
4.218536
0.223275
1.5183
0.445833
0.817758
7.769495
0.221187
[ -1, -1 ]
[ 2, 5 ]
CCC1(CC)CC[C@@H]1NC(=O)c1c[nH]nn1
CCO[C@@H]1CCC1(CC)CC
CCO
NC(=O)c1c[nH]nn1
10.884623
O=C(Cn1c([C@@H]2CC(=O)N(Cc3cccs3)C2)nc2ccccc21)N1CCCCCC1
O=C(Cn1c([C@@H]2CC(=O)N(Cc3cccs3)C2)nc2ccccc21)N1CCCCCC1
[O][=C][Branch2][Ring2][#Branch1][C][N][C][Branch2][Ring1][Branch1][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1][N][C][C][C][C][C][C][Ring1][#Branch1]
[O][=C][Branch2][Ring2][#Branch1][C][N][C][Branch2][Ring1][Branch1][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1][N][C][C][C][C][C][C][Ring1][#Branch1]
2.883095
0.60483
4.0165
0.751809
0.60708
10.884623
0.610578
[ 2, 4 ]
[ 2, 4 ]
O=C1C[C@@H](c2nc3ccccc3[nH]2)CN1Cc1cccs1
O=C(Cn1cnc2ccccc21)N1CCCCCC1
CC(=O)N1CCCCCC1
O=C1CCCN1Cc1cccs1
8.476922
Cc1ccccc1CNC(=O)[C@H]1CSCN1C(=O)C1CCC1
O=C(NCc1ccccc1)[C@H]1CSCN1C(=O)C1CCC1
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@H1][C][S][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2]
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][S][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2]
2.649068
0.671695
2.31282
0.543144
0.926668
8.476922
0.309615
[ 6, 15 ]
[ 8, 15 ]
O=C[C@H]1CSCN1C(=O)C1CCC1
Cc1ccccc1CNC(=O)[C@H]1CSCN1
Cc1ccccc1CN
O=CC1CCC1
10.645077
CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)Nc1cccnc1
O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)Nc1cccnc1
[C][N][Branch2][Ring1][O][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1]
[O][=C][Branch2][Ring1][N][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][N][=C][Ring1][=Branch1]
2.136778
0.818063
4.5982
0.823054
0.547849
10.645077
0.580635
[ 2, 22 ]
[ 1, 13 ]
9.786426
CCc1cc2ccc(C)cc2nc1SCC(=O)Nc1ccc(F)cc1
O=C(CSc1ccc2ccccc2n1)Nc1ccccc1
[C][C][C][=C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][=C][Ring1][O][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
[O][=C][Branch1][P][C][S][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.040186
0.845661
4.97552
0.869268
0.657469
9.786426
0.473303
[ -1, -1 ]
[ 12, 17 ]
O=C(CS)Nc1ccc(F)cc1
CCc1cc2ccc(C)cc2nc1SCC(N)=O
CCc1cnc2cc(C)ccc2c1
Fc1ccccc1
6.851564
COCC(=O)N1CCCC[C@H]1c1nc(N)ncc1-c1ccc(F)cc1
c1ccc(-c2cncnc2[C@@H]2CCCCN2)cc1
[C][O][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=N][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
[C][=C][C][=C][Branch1][P][C][=C][N][=C][N][=C][Ring1][=Branch1][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=C][Ring2][Ring1][C]
2.823495
0.621859
2.5649
0.574019
0.921758
6.851564
0.106445
[ 10, 17 ]
[ 10, 17 ]
Nc1ncc(-c2ccc(F)cc2)cn1
COCC(=O)N1CCCC[C@H]1c1ccnc(N)n1
COCC(=O)N1CCCCC1
Fc1ccccc1
12.210907
O=C(c1cc2ccccc2[nH]1)N1CC[C@@H]([NH+]2CCCCCC2)[C@@H](O)C1
O=C(c1cc2ccccc2[nH]1)N1CCC([NH+]2CCCCCC2)CC1
[O][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][C@@H1][Branch1][#Branch2][NH1+1][C][C][C][C][C][C][Ring1][#Branch1][C@@H1][Branch1][C][O][C][Ring1][=C]
[O][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][C][Branch1][#Branch2][NH1+1][C][C][C][C][C][C][Ring1][#Branch1][C][C][Ring1][=N]
4.146532
0.243848
1.2022
0.407117
0.768071
12.210907
0.776363
[ 1, 14 ]
[ 1, 14 ]
O=CN1CC[C@@H]([NH+]2CCCCCC2)[C@@H](O)C1
O=C(c1cc2ccccc2[nH]1)N1CCC[C@@H](O)C1
c1ccc2[nH]ccc2c1
C1CCC[NH2+]CC1
11.453323
Cc1nc([C@H]2CC[N@H+](Cc3ncc[nH]3)C2)nc2c1CCC(=O)N2CCCc1ccccc1
O=C1CCc2cnc([C@H]3CC[N@H+](Cc4ncc[nH]4)C3)nc2N1CCCc1ccccc1
[C][C][=N][C][Branch2][Ring1][C][C@H1][C][C][N@H1+1][Branch1][=Branch2][C][C][=N][C][=C][NH1][Ring1][Branch1][C][Ring1][O][=N][C][=C][Ring1][P][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][C][C][C][=C][N][=C][Branch2][Ring1][C][C@H1][C][C][N@H1+1][Branch1][=Branch2][C][C][=N][C][=C][NH1][Ring1][Branch1][C][Ring1][O][N][=C][Ring1][P][N][Ring2][Ring1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
4.26762
0.209251
1.99252
0.503915
0.599751
11.453323
0.681665
[ 3, 22 ]
[ 3, 22 ]
Cc1ncnc2c1CCC(=O)N2CCCc1ccccc1
Cc1nc([C@H]2CC[N@H+](Cc3ncc[nH]3)C2)nc2c1CCC(=O)N2
c1c[nH]c(C[NH+]2CCCC2)n1
CCCc1ccccc1
6.400769
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)N(C)C
C1=CNC=CC1
[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][Ring1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C]
[C][=C][N][C][=C][C][Ring1][=Branch1]
2.526251
0.706786
0.9682
0.378457
0.758599
6.400769
0.050096
[ -1, -1 ]
[ 4, 17 ]
7.99728
COc1ccc([C@@H]2c3c(n[nH]c3-c3cc(C)cc(C)c3O)C(=O)N2CCO)cc1
O=C1N[C@H](c2ccccc2)c2c1n[nH]c2-c1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C@@H1][C][C][=Branch2][Ring1][Branch1][=N][NH1][C][=Ring1][Branch1][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][O][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C][O][C][=C][Ring2][Ring1][O]
[O][=C][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O][=N][NH1][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.026159
0.563954
2.94524
0.620602
0.619046
7.99728
0.24966
[ 5, 11 ]
[ 5, 11 ]
Cc1cc(C)c(O)c(-c2[nH]nc3c2CN(CCO)C3=O)c1
COc1ccc([C@@H]2c3c[nH]nc3C(=O)N2CCO)cc1
COc1ccccc1
Cc1ccc(O)c(C)c1
8.713149
CCOC(=O)[C@]1(Cc2ccccc2)CCC[N@H+](Cc2cn(CC)nc2C)C1
c1ccc(CC2CCC[N@H+](Cc3cn[nH]c3)C2)cc1
[C][C][O][C][=Branch1][C][=O][C@][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N@H1+1][Branch1][=C][C][C][=C][N][Branch1][Ring1][C][C][N][=C][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch1]
[C][=C][C][=C][Branch2][Ring1][Ring2][C][C][C][C][C][N@H1+1][Branch1][=Branch2][C][C][C][=N][NH1][C][=Ring1][Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Ring1]
4.105365
0.25561
2.18232
0.527161
0.760275
8.713149
0.339144
[ 5, 16 ]
[ 5, 16 ]
CCOC(=O)[C@@H]1CCC[N@H+](Cc2cn(CC)nc2C)C1
CCOC(=O)[C@]1(Cc2ccccc2)CCC[NH2+]C1
Cc1ccccc1
CCn1cc(C)c(C)n1
8.90132
OC1CC[NH+](Cc2ccc(Sc3ncccn3)o2)CC1
c1cnc(Sc2ccc(C[NH+]3CCCCC3)o2)nc1
[O][C][C][C][NH1+1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][#Branch2][S][C][=N][C][=C][C][=N][Ring1][=Branch1][O][Ring1][N][C][C][Ring2][Ring1][Ring1]
[C][=C][N][=C][Branch2][Ring1][Ring2][S][C][=C][C][=C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][O][Ring1][N][N][=C][Ring2][Ring1][Ring1]
4.01962
0.280109
0.7604
0.353006
0.814732
8.90132
0.362665
[ 4, 9 ]
[ 4, 10 ]
Cc1ccc(Sc2ncccn2)o1
OC1CC[NH+](Cc2ccc(S)o2)CC1
OC1CC[NH2+]CC1
c1cncnc1
8.118358
O=C(Sc1ccc(Cl)cc1)c1ccccc1[N+](=O)[O-]
O=C(Sc1ccccc1)c1ccccc1
[O][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1]
[O][=C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.117565
0.823553
4.1807
0.77192
0.48369
8.118358
0.264795
[ -1, -1 ]
[ 1, 15 ]
O=Cc1ccccc1[N+](=O)[O-]
O=C(Sc1ccc(Cl)cc1)c1ccccc1
Sc1ccc(Cl)cc1
O=[NH+][O-]
7.688534
CC1(C)C(=O)[C@]2(C(=O)N(CC#N)CC#N)CC[C@H]1C2
O=C1C[C@H]2CCC1C2
[C][C][Branch1][C][C][C][=Branch1][C][=O][C@][Branch1][=C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][#N][C][C][#N][C][C][C@H1][Ring1][P][C][Ring1][=C]
[O][=C][C][C@H1][C][C][C][Ring1][=Branch1][C][Ring1][Branch1]
4.742084
0.07369
1.25756
0.413898
0.563739
7.688534
0.211067
[ -1, -1 ]
[ 5, 8 ]
10.6515
CC1(c2cc[nH]n2)CC[NH+](Cc2ccccn2)CC1
c1ccc(C[NH+]2CCC(c3cc[nH]n3)CC2)nc1
[C][C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring2][Ring1][C]
[C][=C][C][=C][Branch2][Ring1][Ring1][C][NH1+1][C][C][C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][C][C][Ring1][O][N][=C][Ring2][Ring1][C]
4.319552
0.194414
0.9413
0.375163
0.859458
10.6515
0.581438
[ -1, -1 ]
[ 1, 9 ]
CC1CC[NH+](Cc2ccccn2)CC1
CC1(c2cc[nH]n2)CC[NH2+]CC1
c1cn[nH]c1
Cc1ccccn1
10.16526
COc1cc(C[NH+]2CCC(c3n[nH]c4ncccc34)CC2)cc(OC)c1
c1ccc(C[NH+]2CCC(c3n[nH]c4ncccc34)CC2)cc1
[C][O][C][=C][C][Branch2][Ring1][=Branch2][C][NH1+1][C][C][C][Branch1][=C][C][=N][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch2]
[C][=C][C][=C][Branch2][Ring1][=Branch2][C][NH1+1][C][C][C][Branch1][=C][C][=N][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch1]
3.595622
0.401251
1.9376
0.497188
0.735758
10.16526
0.520658
[ 5, 9 ]
[ 4, 9 ]
C[NH+]1CCC(c2n[nH]c3ncccc23)CC1
COc1cc(C[NH+]2CCCCC2)cc(OC)c1
COc1cccc(OC)c1
c1cnc2[nH]ncc2c1
6.962332
COCC(=O)Nc1ccc(NC(=O)c2cnc3ccccc3n2)cc1Cl
O=C(Nc1ccccc1)c1cnc2ccccc2n1
[C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][Cl]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2]
2.020028
0.851421
3.1204
0.642056
0.719338
6.962332
0.120292
[ 5, 12 ]
[ 5, 12 ]
O=C(Nc1cccc(Cl)c1)c1cnc2ccccc2n1
COCC(=O)Nc1ccc(NC=O)cc1Cl
COCC(N)=O
c1ccc2nccnc2c1
9.957313
C[C@H](SCc1ccccc1)C(=O)NCc1cccnc1
O=C(CSCc1ccccc1)NCc1cccnc1
[C][C@H1][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1]
[O][=C][Branch1][N][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1]
2.289167
0.774524
3.0197
0.629722
0.887281
9.957313
0.494664
[ 1, 13 ]
[ 1, 12 ]
CCC(=O)NCc1cccnc1
C[C@H](SCc1ccccc1)C(N)=O
SCc1ccccc1
Cc1cccnc1
9.855003
CC1(C)C[C@H](O)C[C@](C)(C[NH2+]/C=C2/C(=O)NC(=O)N(Cc3ccccc3)C2=O)C1
O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C\[NH2+]CC1CCCCC1
[C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C][C@][Branch1][C][C][Branch2][Ring1][=C][C][NH2+1][/C][=C][/C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O][C][Ring2][Ring1][N]
[O][=C][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][/C][Ring1][#C][=C][\NH2+1][C][C][C][C][C][C][C][Ring1][=Branch1]
4.048544
0.271845
1.2896
0.417822
0.511785
9.855003
0.481875
[ 9, 18 ]
[ 9, 18 ]
[NH3+]/C=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O
CC1(C)C[C@H](O)C[C@](C)(C[NH2+]C=C2C(=O)NC(=O)NC2=O)C1
CC1(C)CC(O)CC(C)(C)C1
Cc1ccccc1
9.346438
O=CN1CCC[C@@H]1c1cccnc1NC1CCCCC1
c1cnc(NC2CCCCC2)c([C@H]2CCCN2)c1
[O][=C][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][=Branch1]
[C][=C][N][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][Branch2][C@H1][C][C][C][N][Ring1][Branch1][=C][Ring2][Ring1][C]
3.091613
0.545254
3.1195
0.641945
0.857286
9.346438
0.418305
[ 6, 12 ]
[ 6, 12 ]
c1ccc(NC2CCCCC2)nc1
O=CN1CCC[C@@H]1c1cccnc1
O=CN1CCCC1
NC1CCCCC1
7.009501
CCOc1cc(/C=C2\SC(=O)N(CCOC)C2=O)cc(Br)c1OC(C)C
O=C1NC(=O)/C(=C/c2ccccc2)S1
[C][C][O][C][=C][C][Branch2][Ring1][Ring1][/C][=C][\S][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][O][C][C][Ring1][#Branch2][=O][=C][C][Branch1][C][Br][=C][Ring2][Ring1][Ring1][O][C][Branch1][C][C][C]
[O][=C][N][C][=Branch1][C][=O][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N]
2.456096
0.72683
4.3177
0.788699
0.556948
7.009501
0.126188
[ -1, -1 ]
[ 6, 21 ]
CCOc1cc(C)cc(Br)c1OC(C)C
CCOc1cc(Br)cc(/C=C2\SC(=O)N(CCOC)C2=O)c1
COCCN1C(=O)CSC1=O
CC(C)O
7.338024
CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(O)cc1
S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccccc2)N1
[C][C][C][N][C][=Branch1][C][=S][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C@@H1][Ring1][N][C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
[S][=C][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C@H1][Branch1][S][C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1]
3.589
0.403143
3.9604
0.744938
0.658387
7.338024
0.167253
[ 7, 14 ]
[ 7, 14 ]
CCCN1C(=S)NC[C@@H]1c1cccn1-c1ccc(O)cc1
CCCN1C[C@H](c2ccccn2)NC1=S
c1ccncc1
Oc1ccc(-n2cccc2)cc1
10.283792
CNC(=O)C[C@@H](C)N(C)C(=O)c1cccc(-c2cc(C)c(C(=O)[O-])c(C)n2)c1
c1ccc(-c2ccccn2)cc1
[C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][=N][Ring1][O][=C][Ring1][P]
[C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][N]
3.239796
0.502916
1.32554
0.422224
0.811836
10.283792
0.535474
[ 8, 15 ]
[ 8, 15 ]
Cc1cc(-c2cccc(C=O)c2)nc(C)c1C(=O)[O-]
CNC(=O)C[C@@H](C)N(C)C(=O)c1ccccc1
CNC(=O)C[C@@H](C)NC
Cc1ccnc(C)c1C(=O)[O-]
11.961039
COc1ccc(CC(=O)N[C@H]2c3ccccc3[C@@H]3CN(C(C)=O)C[C@H]32)cc1OC
O=C(Cc1ccccc1)N[C@H]1c2ccccc2[C@@H]2CNC[C@H]21
[C][O][C][=C][C][=C][Branch2][Ring1][S][C][C][=Branch1][C][=O][N][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C@H1][Ring1][Branch2][Ring1][#C][C][=C][Ring2][Ring1][=Branch2][O][C]
[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][N][C][C@H1][Ring1][Branch1][Ring1][N]
3.298871
0.486037
2.6793
0.58803
0.84674
11.961039
0.74513
[ -1, -1 ]
[ 9, 19 ]
10.146353
C[N@@H+](Cc1ccc(F)c2cccnc12)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O
c1ccc2c(c1)CC[C@@H]2[NH2+]Cc1cccc2cccnc12
[C][N@@H1+1][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][C][F][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1][C@@H1][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C@@H1][Ring1][O][O]
[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C@@H1][Ring1][=Branch1][NH2+1][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1]
4.293736
0.20179
3.3537
0.67063
0.717643
10.146353
0.518294
[ -1, -1 ]
[ 2, 13 ]
C[NH+](C)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O
C[NH2+]Cc1ccc(F)c2cccnc12
Fc1cccc2ncccc12
O[C@@H]1Cc2cc(Cl)cc(Cl)c2C1
10.102279
O=C(CCc1nc2ccc(F)cc2[nH]1)N(CCOc1ccccc1)C[C@H]1CCCO1
O=C(CCc1nc2ccccc2[nH]1)N(CCOc1ccccc1)C[C@H]1CCCO1
[O][=C][Branch2][Ring1][Ring1][C][C][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][N][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][C][C][C][O][Ring1][Branch1]
[O][=C][Branch1][S][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][C][C][C][O][Ring1][Branch1]
2.803289
0.627632
3.7212
0.715641
0.582784
10.102279
0.512785
[ 1, 23 ]
[ 3, 23 ]
CCC(=O)N(CCOc1ccccc1)C[C@H]1CCCO1
O=C(CCc1nc2ccc(F)cc2[nH]1)NCCOc1ccccc1
Fc1ccc2nc[nH]c2c1
C[C@H]1CCCO1
6.760485
COc1ccc(C2(C(=O)N3CCOC[C@H](O)C3)CCCC2)cc1OC
O=C(N1CCCOCC1)C1(c2ccccc2)CCCC1
[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][Branch1][P][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Branch1][C][O][C][Ring1][Branch2][C][C][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1][O][C]
[O][=C][Branch1][#Branch2][N][C][C][C][O][C][C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O]
2.883367
0.604752
1.7353
0.472411
0.896671
6.760485
0.095061
[ 5, 8 ]
[ 5, 8 ]
O=C(C1CCCC1)N1CCOC[C@H](O)C1
COc1ccc(C2(C=O)CCCC2)cc1OC
COc1ccccc1OC
O[C@@H]1CNCCOC1
6.694851
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O
O=C(CNc1ccccc1)NCc1ccccc1
[C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2][S][Branch1][C][C][=Branch1][C][=O][=O]
[O][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.846649
0.615243
3.0976
0.639263
0.538882
6.694851
0.086856
[ 7, 8 ]
[ 7, 19 ]
CCc1ccc(N(CC(=O)NCc2ccc(F)cc2)S(C)(=O)=O)cc1
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(C)=O
CCCNC(=O)CC
CCc1ccc(NS(C)(=O)=O)cc1
6.427618
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CC[NH+](CC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
O=C(C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1)NC12CC3CC(CC(C3)C1)C2
[C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][NH1+1][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2]
[O][=C][Branch2][Ring1][O][C][NH1+1][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]
4.588481
0.117577
0.87742
0.367339
0.466375
6.427618
0.053452
[ 9, 17 ]
[ 9, 17 ]
O=C(C[NH+]1CCN([SH](=O)=O)CC1)NC12CC3CC(CC(C3)C1)C2
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CC[NH+](C)CC1
Cc1ccc([N+](=O)[O-])cc1
O=CNC12CC3CC(CC(C3)C1)C2
8.455053
COc1ccc(CC(=O)NC[C@@H]2CCCN(C(=O)CCC3=NNC(=O)CC3)C2)cc1
O=C(Cc1ccccc1)NC[C@@H]1CCCN(C(=O)CCC2=NNC(=O)CC2)C1
[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][=N][N][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][Ring1][P][C][=C][Ring2][Ring1][N]
[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@@H1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][=N][N][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][Ring1][P]
2.984819
0.575766
1.6387
0.460579
0.675343
8.455053
0.306882
[ 5, 19 ]
[ 8, 15 ]
NC[C@@H]1CCCN(C(=O)CCC2=NNC(=O)CC2)C1
COc1ccc(CC(=O)NC[C@@H]2CCCNC2)cc1
COc1ccc(CC=O)cc1
O=CCCC1=NNC(=O)CC1
7.46225
COc1ccc(C(=O)N2CCC[C@H](C)C2)cc1OC1CCN(C(C)=O)CC1
O=C(c1cccc(OC2CCNCC2)c1)N1CCCCC1
[C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C][O][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2]
[O][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][O][C][C][C][N][C][C][Ring1][=Branch1][=C][Ring1][=N][N][C][C][C][C][C][Ring1][=Branch1]
2.584073
0.690265
2.957
0.622043
0.813006
7.46225
0.182781
[ 7, 16 ]
[ 7, 17 ]
7.865694
CC(C)CCOc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)cc1
O=C(Nc1ccccc1)[C@H]1CC(=O)N(c2ccccc2)C1
[C][C][Branch1][C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Branch1]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N]
2.333408
0.761883
4.1031
0.762415
0.802402
7.865694
0.233212
[ 5, 17 ]
[ 5, 12 ]
9.490627
Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(O)cc2)cc1
O=C(C1=CC(=O)N(c2ccccc2)[C@H]1c1ccccc1)c1ccccc1
[C][C][=C][C][=C][Branch2][Ring2][#Branch1][C@H1][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][O][C][=Branch1][C][=O][N][Ring1][#C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][N]
[O][=C][Branch2][Ring1][=N][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.509296
0.71163
4.48352
0.809009
0.649169
9.490627
0.436328
[ 4, 19 ]
[ 4, 6 ]
9.441357
O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1ccnc2ccccc12
O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1ccnc2ccccc12
[O][=C][Branch2][Ring1][N][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
[O][=C][Branch2][Ring1][N][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
2.184505
0.804427
4.6083
0.824291
0.389848
9.441357
0.43017
[ 7, 20 ]
[ 1, 7 ]
10.389516
c1ccc(C[NH2+][C@@H](Cc2ccccc2)c2ccc3c(c2)OCO3)cc1
c1ccc(C[NH2+][C@@H](Cc2ccccc2)c2ccc3c(c2)OCO3)cc1
[C][=C][C][=C][Branch2][Ring1][=C][C][NH2+1][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2]
[C][=C][C][=C][Branch2][Ring1][=C][C][NH2+1][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2]
3.131269
0.533923
3.4627
0.68398
0.750116
10.389516
0.54869
[ 3, 7 ]
[ 5, 13 ]
c1ccc(CCc2ccc3c(c2)OCO3)cc1
c1ccc(CC[NH2+]Cc2ccccc2)cc1
[NH3+]Cc1ccccc1
c1ccc2c(c1)OCO2
9.673227
Cc1cccc(NC(=S)NC[C@@H]2CCC[N@@H+](C)C2)c1C
S=C(NC[C@@H]1CCC[NH2+]C1)Nc1ccccc1
[C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=S][N][C][C@@H1][C][C][C][N@@H1+1][Branch1][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][C][C]
[S][=C][Branch1][O][N][C][C@@H1][C][C][C][NH2+1][C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
4.005731
0.284077
1.51454
0.445372
0.737783
9.673227
0.459153
[ -1, -1 ]
[ 5, 10 ]
C[N@@H+]1CCC[C@@H](CNC(N)=S)C1
CNC(=S)Nc1cccc(C)c1C
Cc1ccccc1C
C[NH+]1CCCCC1
7.793091
Cc1ccc(CNC(=O)c2sccc2N(C)S(=O)(=O)c2ccccc2)cc1
O=C(NCc1ccccc1)c1sccc1NS(=O)(=O)c1ccccc1
[C][C][=C][C][=C][Branch2][Ring1][P][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2]
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][=C][C][=Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.1231
0.821971
3.81162
0.726715
0.684158
7.793091
0.224136
[ 4, 18 ]
[ 5, 15 ]
CN(c1ccsc1C(N)=O)S(=O)(=O)c1ccccc1
CNc1ccsc1C(=O)NCc1ccc(C)cc1
Cc1ccc(C)cc1
O=[SH](=O)c1ccccc1
9.314186
Cc1cc(OCC(=O)Nc2ccccc2N2CC[NH+](C)CC2)ccc1Cl
O=C(COc1ccccc1)Nc1ccccc1N1CC[NH2+]CC1
[C][C][=C][C][Branch2][Ring1][O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Branch2][Cl]
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH2+1][C][C][Ring1][=Branch1]
2.927099
0.592258
2.00062
0.504907
0.841103
9.314186
0.414273
[ 4, 14 ]
[ 4, 14 ]
CC(=O)Nc1ccccc1N1CC[NH+](C)CC1
Cc1cc(OCC(=O)Nc2ccccc2)ccc1Cl
Cc1cc(O)ccc1Cl
C[NH+]1CCNCC1
9.154816
Cc1ccc(N(CC(=O)NCCSC2CCCC2)S(C)(=O)=O)c(C)c1
O=C(CNc1ccccc1)NCCSC1CCCC1
[C][C][=C][C][=C][Branch2][Ring1][N][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][S][C][C][C][C][C][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][C][C][=C][Ring2][Ring1][Branch2]
[O][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][S][C][C][C][C][C][Ring1][Branch1]
2.449366
0.728752
2.86144
0.610339
0.700068
9.154816
0.394352
[ 4, 8 ]
[ 4, 6 ]
CS(=O)(=O)NCC(=O)NCCSC1CCCC1
Cc1ccc(N(C)S(C)(=O)=O)c(C)c1
Cc1cccc(C)c1
O=CNCCSC1CCCC1
9.08549
CC(C)c1ccc(N[C@H]2CCCN(C(=O)CCc3nc(-c4ccccc4)no3)C2)cc1
O=C(CCc1nc(-c2ccccc2)no1)N1CCC[C@H](Nc2ccccc2)C1
[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Branch1][N][C@H1][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][N]
[O][=C][Branch2][Ring1][Ring2][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][N][C][C][C][C@H1][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N]
2.651699
0.670943
4.8957
0.859492
0.591109
9.08549
0.385686
[ 7, 16 ]
[ 7, 16 ]
O=C(CCc1nc(-c2ccccc2)no1)N1CCCCC1
CCC(=O)N1CCC[C@H](Nc2ccc(C(C)C)cc2)C1
CC(C)c1ccc(N)cc1
c1ccc(-c2ncon2)cc1
11.24319
O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CC[N@@H+]2CCC[C@@H]2C1
O=C(c1cc2nc(-c3ccco3)ccn2n1)N1CC[N@@H+]2CCC[C@@H]2C1
[O][=C][Branch2][Ring2][C][C][C][=C][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][#C][N][=Ring2][Ring1][C][N][C][C][N@@H1+1][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch2]
[O][=C][Branch2][Ring1][#Branch1][C][C][=C][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][N][Ring1][O][N][=Ring1][=C][N][C][C][N@@H1+1][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch2]
4.452403
0.156456
1.5112
0.444963
0.7008
11.24319
0.655399
[ -1, -1 ]
[ 1, 6 ]
FC(F)(F)c1cc(-c2ccco2)nc2ccnn12
O=C(c1cc2nccc(C(F)(F)F)n2n1)N1CC[N@@H+]2CCC[C@@H]2C1
O=CN1CC[N@@H+]2CCC[C@@H]2C1
c1ccoc1
8.701653
O=C(Nc1ccnn1C1CCCCC1)[C@@H]1CCCN(C(=O)C2CC2)C1
O=C(Nc1ccnn1C1CCCCC1)[C@@H]1CCCN(C(=O)C2CC2)C1
[O][=C][Branch1][P][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C@@H1][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][O]
[O][=C][Branch1][P][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C@@H1][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][O]
2.767891
0.637745
2.9754
0.624296
0.912933
8.701653
0.337707
[ 7, 13 ]
[ 1, 18 ]
O=C[C@@H]1CCCN(C(=O)C2CC2)C1
O=C(Nc1ccnn1C1CCCCC1)[C@@H]1CCCNC1
Nc1ccnn1C1CCCCC1
O=CC1CC1
6.778013
CCOCCCNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1
O=S(=O)(Nc1ccccc1)c1ccccc1
[C][C][O][C][C][C][N][C][=Branch1][C][=O][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2]
[O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.162513
0.81071
2.75032
0.596729
0.499937
6.778013
0.097252
[ 8, 10 ]
[ 9, 20 ]
COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1OC
CCOCCCNC(=O)CN(c1ccc(C)cc1)[SH](=O)=O
CCOCCCNC(C)=O
COc1ccccc1OC
8.698567
COCCn1c(C[N@H+]2CCC[C@@H]2c2ccccn2)c[nH+]c1S(=O)(=O)CC(C)(C)C
c1ccc([C@H]2CCC[N@@H+]2Cc2c[nH+]c[nH]2)nc1
[C][O][C][C][N][C][Branch1][P][C][N@H1+1][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][NH1+1][=C][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C]
[C][=C][C][=C][Branch1][S][C@H1][C][C][C][N@@H1+1][Ring1][Branch1][C][C][=C][NH1+1][=C][NH1][Ring1][Branch1][N][=C][Ring1][P]
5.100235
0
1.0834
0.392567
0.690516
8.698567
0.337321
[ 6, 20 ]
[ 6, 20 ]
COCCn1c(C)c[nH+]c1S(=O)(=O)CC(C)(C)C
COCCn1c[nH+]cc1C[N@H+]1CCC[C@@H]1c1ccccn1
c1ccc([C@H]2CCC[NH2+]2)nc1
CC(C)(C)C[SH](=O)=O
6.895963
CC1(C)NC(=O)N(C[C@@H](O)C[NH+]2CCN(CCc3ccccn3)CC2)C1=O
O=C1CNC(=O)N1CCC[NH+]1CCN(CCc2ccccn2)CC1
[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][O][C][C@@H1][Branch1][C][O][C][NH1+1][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C][C][Ring2][Ring1][=Branch2][=O]
[O][=C][C][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][NH1+1][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C]
4.042352
0.273614
-1.4841
0.078103
0.505032
6.895963
0.111995
[ 6, 14 ]
[ 7, 14 ]
OCC[NH+]1CCN(CCc2ccccn2)CC1
CC1(C)NC(=O)N(C[C@@H](O)C[NH+]2CCNCC2)C1=O
CN1C(=O)NC(C)(C)C1=O
CCc1ccccn1
10.546953
O=C(NCC(=O)N1CCCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1)c1cncc(O)c1
O=C(NCC(=O)N1CCCC[C@@H]1c1ncc(Cc2ccccc2)o1)c1cccnc1
[O][=C][Branch2][Ring2][Ring2][N][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=N][C][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][=N][C][=C][N][=C][C][Branch1][C][O][=C][Ring1][#Branch1]
[O][=C][Branch2][Ring1][P][N][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=N][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N][C][=C][C][=C][N][=C][Ring1][=Branch1]
3.130496
0.534144
2.9887
0.625925
0.612566
10.546953
0.568369
[ 3, 11 ]
[ 2, 11 ]
CC(=O)N1CCCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1
O=C(NCC(=O)N1CCCCC1)c1cncc(O)c1
NC(=O)c1cncc(O)c1
Fc1ccc(Cc2cnco2)cc1
7.560101
CC(C)(C)COC(=O)N1CCC2(CCC(=O)N(Cc3ccccc3)C2)CC1
O=C1CCC2(CCNCC2)CN1Cc1ccccc1
[C][C][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][C][Ring2][Ring1][Ring1]
[O][=C][C][C][C][Branch1][Branch2][C][C][N][C][C][Ring1][=Branch1][C][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.893172
0.601951
4.0739
0.758839
0.803417
7.560101
0.195013
[ 5, 16 ]
[ 7, 16 ]
O=C1CCC2(CCNCC2)CN1Cc1ccccc1
CC(C)(C)COC(=O)N1CCC2(CCC(=O)NC2)CC1
CC(C)(C)COC=O
Cc1ccccc1
10.338741
Cc1ccccc1C[N@@H+]1C[C@H]2COC[C@@]2(COCC(=O)N2CCCC2)C1
O=C(COC[C@@]12COC[C@@H]1C[N@@H+](Cc1ccccc1)C2)N1CCCC1
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N@@H1+1][C][C@H1][C][O][C][C@@][Ring1][Branch1][Branch1][#C][C][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][C]
[O][=C][Branch2][Ring1][O][C][O][C][C@@][C][O][C][C@@H1][Ring1][Branch1][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][N][C][C][C][C][Ring1][Branch1]
4.462458
0.153583
0.66532
0.341361
0.811773
10.338741
0.542343
[ 7, 17 ]
[ 7, 15 ]
O=C(COC[C@]12C[NH2+]C[C@H]1COC2)N1CCCC1
Cc1ccccc1C[N@@H+]1C[C@H]2COC[C@@]2(C)C1
Cc1ccccc1C
O=C(CO)N1CCCC1
7.469426
CCc1ccc(OCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)cc1
O=C(COc1ccccc1)NCc1ccccc1
[C][C][C][=C][C][=C][Branch2][Ring2][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][N]
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.640763
0.674068
4.5798
0.820801
0.547521
7.469426
0.183678
[ 5, 11 ]
[ 7, 18 ]
CC(C)CNC(=O)[C@H](C)N(C=O)Cc1ccc(Br)cc1
CCc1ccc(OCC(=O)NCc2ccc(Br)cc2)cc1
CCc1ccc(OC)cc1
CCC(=O)NCC(C)C
8.712041
COCc1nc(NCc2ccccc2-n2cccn2)cc([C@H]2C[C@@H]([NH3+])C2)n1
c1ccc(-n2cccn2)c(CNc2cc(C3CCC3)ncn2)c1
[C][O][C][C][=N][C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][=C][C][Branch1][#Branch2][C@H1][C][C@@H1][Branch1][C][NH3+1][C][Ring1][Branch1][=N][Ring2][Ring1][Branch2]
[C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Branch2][Ring1][Ring1][C][N][C][=C][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=N][C][=N][Ring1][#Branch2][=C][Ring2][Ring1][#Branch1]
3.133695
0.53323
1.9087
0.493648
0.667151
8.712041
0.339005
[ -1, -1 ]
[ 6, 20 ]
COCc1nc(N)cc([C@H]2C[C@@H]([NH3+])C2)n1
COCc1nccc(NCc2ccccc2-n2cccn2)n1
Cc1ccccc1-n1cccn1
[NH3+]C1CCC1
11.437406
O=C(NCCc1ccccc1)c1cc2occc2n1Cc1ccccc1
O=C(NCCc1ccccc1)c1cc2occc2n1Cc1ccccc1
[O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][O][C][=C][C][=Ring1][Branch1][N][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][O][C][=C][C][=Ring1][Branch1][N][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.015071
0.852837
4.2551
0.781032
0.568145
11.437406
0.679676
[ 10, 18 ]
[ 10, 18 ]
8.634616
COc1ccc(Oc2cc(C)nc([C@@H]3CCN(C(=O)c4cnn(C)c4)C3)n2)cc1
O=C(c1cn[nH]c1)N1CC[C@@H](c2nccc(Oc3ccccc3)n2)C1
[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][O][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Branch2][C@@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][=N][=N][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][O]
[O][=C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][N][C][C][C@@H1][Branch2][Ring1][Ring2][C][=N][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N][C][Ring2][Ring1][C]
2.920901
0.594028
2.94912
0.621078
0.66284
8.634616
0.329327
[ 6, 16 ]
[ 6, 16 ]
Cc1ccnc([C@@H]2CCN(C(=O)c3cnn(C)c3)C2)n1
COc1ccc(Oc2cc(C)nc([C@@H]3CCNC3)n2)cc1
COc1ccc(O)cc1
Cn1cc(C=O)cn1
8.151456
Cc1nc(C)c(CCNS(=O)(=O)c2cc(Cl)ccc2Cl)s1
O=S(=O)(NCCc1cncs1)c1ccccc1
[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][S][Ring2][Ring1][Ring2]
[O][=S][=Branch1][C][=O][Branch1][O][N][C][C][C][=C][N][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.302895
0.770602
3.58774
0.699295
0.881055
8.151456
0.268932
[ 5, 11 ]
[ 6, 11 ]
CNS(=O)(=O)c1cc(Cl)ccc1Cl
Cc1nc(C)c(CCN[SH](=O)=O)s1
Cc1nc(C)c(C)s1
Clc1ccc(Cl)cc1
9.163181
CC(=O)c1cccc(OCC(=O)Nc2ccccc2C(N)=O)c1
O=C(COc1ccccc1)Nc1ccccc1
[C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][Ring2]
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.722488
0.936432
2.0056
0.505517
0.796986
9.163181
0.395398
[ -1, -1 ]
[ 7, 12 ]
NC(=O)c1ccccc1NC(=O)CO
CC(=O)c1cccc(OCC(N)=O)c1
CC(=O)c1ccccc1
NC(=O)c1ccccc1
8.442686
COc1ccc(O)c(C[NH+]2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c1
c1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1
[C][O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][N][C][NH1+1][C][C][N][Branch1][P][C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][C][Ring1][S][=C][Ring2][Ring1][Branch2]
[C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring2]
3.215044
0.509987
1.2097
0.408036
0.599331
8.442686
0.305336
[ 8, 13 ]
[ 8, 13 ]
O=[N+]([O-])c1cccc(CN2CC[NH2+]CC2)c1
COc1ccc(O)c(C[NH+]2CCN(C)CC2)c1
COc1ccc(O)c(C)c1
O=[N+]([O-])c1ccccc1
6.202803
CCN(CC(=O)[O-])c1cc(OC)ccc1OC
c1ccccc1
[C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
2.541767
0.702352
0.28
0.294168
0.712035
6.202803
0.02535
[ -1, -1 ]
[ 3, 6 ]
CCN(C)c1cc(OC)ccc1OC
CCNCC(=O)[O-]
O=C[O-]
COc1ccc(OC)cc1
10.905513
CC[C@H](C)NS(=O)(=O)c1ccc(C(=O)NCc2ccncc2)cc1
O=C(NCc1ccncc1)c1ccccc1
[C][C][C@H1][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][S]
[O][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.354789
0.755775
2.0884
0.515658
0.802607
10.905513
0.613189
[ 7, 11 ]
[ 4, 11 ]
O=C(NCc1ccncc1)c1ccc([SH](=O)=O)cc1
CC[C@H](C)NS(=O)(=O)c1ccccc1
CC[C@H](C)N
O=CNCc1ccncc1
8.619732
C[C@@H]1C[NH+]([C@H]2CCC(=O)N(Cc3ccc(Cl)cc3)CC2)C[C@H](C)O1
O=C1CC[C@H]([NH+]2CCOCC2)CCN1Cc1ccccc1
[C][C@@H1][C][NH1+1][Branch2][Ring1][O][C@H1][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][S][C][C@H1][Branch1][C][C][O][Ring2][Ring1][#Branch1]
[O][=C][C][C][C@H1][Branch1][=Branch2][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][C][N][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
4.470042
0.151417
1.9132
0.4942
0.902297
8.619732
0.327467
[ 3, 9 ]
[ 3, 9 ]
O=C1CCCCCN1Cc1ccc(Cl)cc1
C[C@@H]1C[NH+]([C@@H]2CCNC(=O)CC2)C[C@H](C)O1
C[C@@H]1C[NH2+]C[C@H](C)O1
Cc1ccc(Cl)cc1
6.710772
COCCC(=O)N1CCN(C(C)=O)C[C@@H]1C(N)=O
C1CNCCN1
[C][O][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C@@H1][Ring1][=Branch2][C][Branch1][C][N][=O]
[C][C][N][C][C][N][Ring1][=Branch1]
2.762695
0.63923
-1.4325
0.084423
0.667751
6.710772
0.088847
[ -1, -1 ]
[ 5, 14 ]
9.194742
CC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=Cc3ccccc3N1[C@@H]2C(=O)c1ccc(F)cc1
O=C1NC(=O)[C@H]2[C@@H]1[C@@H](C(=O)c1ccccc1)N1c3ccccc3C=C[C@H]21
[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C@H1][Branch1][Branch1][C][Ring1][=Branch1][=O][C@H1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C@@H1][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
[O][=C][N][C][=Branch1][C][=O][C@H1][C@@H1][Ring1][=Branch1][C@@H1][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C@H1][Ring2][Ring1][Branch1][Ring1][#Branch2]
3.73908
0.360263
3.6923
0.712101
0.551412
9.194742
0.399343
[ -1, -1 ]
[ 3, 21 ]
7.417393
COC[C@@H](C)NC(=O)C1CCN(C(=O)c2c(C)ncn2C)CC1
O=C(c1cnc[nH]1)N1CCCCC1
[C][O][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][N][Ring1][=Branch1][C][C][C][Ring1][#C]
[O][=C][Branch1][Branch2][C][=C][N][=C][NH1][Ring1][Branch1][N][C][C][C][C][C][Ring1][=Branch1]
2.913933
0.596019
0.73182
0.349506
0.866999
7.417393
0.177174
[ 5, 11 ]
[ 5, 11 ]
Cc1ncn(C)c1C(=O)N1CCC(C=O)CC1
COC[C@@H](C)NC(=O)C1CCNCC1
COC[C@@H](C)N
Cc1ncn(C)c1C=O
9.795586
COc1ccc2ccccc2c1/C=C(/Sc1nc2ccccc2[nH]1)C(=O)[O-]
C(=C/c1cccc2ccccc12)\Sc1nc2ccccc2[nH]1
[C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][/C][=C][Branch1][#C][/S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=Branch1][C][=O][O-1]
[C][=Branch1][S][=C][/C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][\S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]
2.7437
0.644657
3.6078
0.701752
0.425854
9.795586
0.474448
[ 11, 14 ]
[ 11, 14 ]
C=C(Sc1nc2ccccc2[nH]1)C(=O)[O-]
COc1ccc2ccccc2c1/C=C(/S)C(=O)[O-]
COc1ccc2ccccc2c1
c1ccc2[nH]cnc2c1
7.776918
Cc1cccc(C)c1-n1nnnc1SCC(=O)Nc1ccc(Oc2ccccc2)cc1
O=C(CSc1nnnn1-c1ccccc1)Nc1ccc(Oc2ccccc2)cc1
[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N]
[O][=C][Branch2][Ring1][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N]
2.118147
0.823387
4.80224
0.848045
0.423326
7.776918
0.222115
[ 7, 21 ]
[ 7, 17 ]
O=C(CSc1nnn[nH]1)Nc1ccc(Oc2ccccc2)cc1
Cc1cccc(C)c1-n1nnnc1SCC(N)=O
Cc1cccc(C)c1
c1ccc(Oc2ccccc2)cc1
8.061074
CC1CCC(NC(=O)C(=O)Nc2ccccc2C(F)(F)F)CC1
O=C(Nc1ccccc1)C(=O)NC1CCCCC1
[C][C][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][=Branch1]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1]
2.109689
0.825803
3.3388
0.668805
0.818217
8.061074
0.257634
[ 4, 10 ]
[ 4, 10 ]
NC(=O)C(=O)Nc1ccccc1C(F)(F)F
CC1CCC(NC(=O)C(N)=O)CC1
CC1CCCCC1
FC(F)(F)c1ccccc1
11.552116
C[C@H](CC[NH2+][C@H]1CC2(CCC2)Oc2ccccc21)[S@@](C)=O
c1ccc2c(c1)CCC1(CCC1)O2
[C][C@H1][Branch2][Ring1][=Branch2][C][C][NH2+1][C@H1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][S@@][Branch1][C][C][=O]
[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring1][#Branch2]
5.114641
0
2.1534
0.523619
0.905567
11.552116
0.694015
[ -1, -1 ]
[ 1, 4 ]
CC[NH2+][C@H]1CC2(CCC2)Oc2ccccc21
C[C@H](CC[NH3+])[S@@](C)=O
CC[S@@](C)=O
c1ccc2c(c1)CCC1(CCC1)O2
9.10906
CCc1ccc(N2C[C@H](c3noc(-c4ccc(C)c(F)c4)n3)CC2=O)cc1
O=C1C[C@@H](c2noc(-c3ccccc3)n2)CN1c1ccccc1
[C][C][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][C@H1][Branch2][Ring1][Branch2][C][=N][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][=N][Ring1][=N][C][C][Ring2][Ring1][C][=O][C][=C][Ring2][Ring1][=Branch2]
[O][=C][C][C@@H1][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][N][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.728658
0.648955
4.26702
0.782492
0.69284
9.10906
0.388632
[ 5, 12 ]
[ 5, 8 ]
Cc1ccc(-c2nc([C@H]3CNC(=O)C3)no2)cc1F
CCc1ccc(N2CCCC2=O)cc1
CCc1ccccc1
Cc1ccc(-c2ncno2)cc1F
6.163073
CS(=O)(=O)c1ccc(CC(=O)Nc2nc3cc4c(cc3s2)OCCO4)cc1
O=C(Cc1ccccc1)Nc1nc2cc3c(cc2s1)OCCO3
[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][O][C][C][O][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1]
[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][O][C][C][O][Ring1][=Branch2]
2.254875
0.784321
2.6522
0.584711
0.718407
6.163073
0.020384
[ -1, -1 ]
[ 3, 11 ]
O=C(Cc1ccccc1)Nc1nc2cc3c(cc2s1)OCCO3
CS(=O)(=O)c1ccc(CC(N)=O)cc1
C[SH](=O)=O
c1nc2cc3c(cc2s1)OCCO3
10.689924
Cc1cc(O)nc2nnc(SCC(=O)c3ccc(Cl)cc3)n12
O=C(CSc1nnc2ncccn12)c1ccccc1
[C][C][=C][C][Branch1][C][O][=N][C][=N][N][=C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Branch1][Ring1][S]
[O][=C][Branch1][S][C][S][C][=N][N][=C][N][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.456525
0.726707
2.76672
0.598737
0.583435
10.689924
0.58624
[ -1, -1 ]
[ 9, 13 ]
O=C(CS)c1ccc(Cl)cc1
Cc1cc(O)nc2nnc(SCC=O)n12
Cc1cc(O)nc2nncn12
Clc1ccccc1
6.701123
CC1(C)Cc2c(sc(NC(=O)N3CCC(Cc4ccccc4)CC3)c2C(=O)[O-])CO1
O=C(Nc1cc2c(s1)COCC2)N1CCC(Cc2ccccc2)CC1
[C][C][Branch1][C][C][C][C][=C][Branch2][Ring2][#Branch1][S][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][O][Ring2][Ring1][=N]
[O][=C][Branch1][P][N][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][O][C][C][Ring1][#Branch1][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N]
2.859421
0.611594
3.4495
0.682363
0.810316
6.701123
0.08764
[ 7, 14 ]
[ 8, 24 ]
CC1(C)Cc2c(sc(N)c2C(=O)[O-])CO1
CC1(C)Cc2cc(NC(=O)N3CCC(Cc4ccccc4)CC3)sc2CO1
O=CN1CCC(Cc2ccccc2)CC1
O=C[O-]
7.177966
Cc1nc(NC(=O)COc2cccc([N+](=O)[O-])c2)sc1-c1ccccn1
O=C(COc1ccccc1)Nc1ncc(-c2ccccn2)s1
[C][C][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][S][C][=Ring2][Ring1][Ring1][C][=C][C][=C][C][=N][Ring1][=Branch1]
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring1][O]
2.228865
0.791753
3.43922
0.681104
0.525986
7.177966
0.147246
[ 3, 19 ]
[ 3, 13 ]
NC(=O)COc1cccc([N+](=O)[O-])c1
Cc1nc(NC(=O)COc2ccccc2)sc1-c1ccccn1
Cc1ncsc1-c1ccccn1
O=[NH+][O-]
9.112178
O=C(CN1C(=O)S/C(=C/c2ccc(N3CCCC3)c(F)c2)C1=O)Nc1cccc(Cl)c1
O=C(CN1C(=O)S/C(=C/c2ccc(N3CCCC3)cc2)C1=O)Nc1ccccc1
[O][=C][Branch2][Ring2][=Branch1][C][N][C][=Branch1][C][=O][S][/C][=Branch2][Ring1][=Branch1][=C][/C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][N][C][Ring2][Ring1][Ring1][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]
[O][=C][Branch2][Ring2][Ring1][C][N][C][=Branch1][C][=O][S][/C][=Branch2][Ring1][Ring1][=C][/C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][O][C][Ring2][Ring1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.267431
0.780734
4.7543
0.842173
0.652998
9.112178
0.389022
[ 1, 8 ]
[ 1, 8 ]
CN1C(=O)S/C(=C/c2ccc(N3CCCC3)c(F)c2)C1=O
C=C1SC(=O)N(CC(=O)Nc2cccc(Cl)c2)C1=O
O=CNc1cccc(Cl)c1
Fc1ccccc1N1CCCC1
8.543272
CC(C)Oc1ccc([C@@H]2CN(C(=O)c3cnccn3)CC[N@@H+]2C)cc1
O=C(c1cnccn1)N1CC[NH2+][C@H](c2ccccc2)C1
[C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][N@@H1+1][Ring1][=C][C][C][=C][Ring2][Ring1][Branch1]
[O][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][C][NH2+1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N]
3.947092
0.300831
0.9756
0.379364
0.90047
8.543272
0.317909
[ 7, 10 ]
[ 7, 10 ]
C[NH+]1CCN(C(=O)c2cnccn2)CC1
CC(C)Oc1ccc([C@@H]2CNCC[N@@H+]2C)cc1
CC(C)Oc1ccccc1
O=Cc1cnccn1
8.055909
Cc1ccccc1CN(c1ccc(C(=O)N2CC[NH+](C)CC2)cc1)S(C)(=O)=O
O=C(c1ccc(NCc2ccccc2)cc1)N1CC[NH2+]CC1
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C][S][Branch1][C][C][=Branch1][C][=O][=O]
[O][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][N][C][C][NH2+1][C][C][Ring1][=Branch1]
3.048619
0.557537
0.93172
0.373989
0.809517
8.055909
0.256989
[ 7, 14 ]
[ 12, 23 ]
Cc1ccccc1CN(c1ccccc1)S(C)(=O)=O
Cc1ccccc1CNc1ccc(C(=O)N2CC[NH+](C)CC2)cc1
C[NH+]1CCN(C=O)CC1
C[SH](=O)=O
9.844447
O=C(NCCNC(=O)c1cccc(F)c1)c1cccc(F)c1
O=C(NCCNC(=O)c1ccccc1)c1ccccc1
[O][=C][Branch2][Ring1][Ring2][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1]
[O][=C][Branch1][P][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.682067
0.947981
2.1246
0.520092
0.831418
9.844447
0.480556
[ 7, 14 ]
[ 7, 14 ]
8.575061
CCn1ncc(Cl)c1C(=O)N[C@@H](Cn1cccn1)C(C)(C)C
O=C(NCCn1cccn1)c1ccn[nH]1
[C][C][N][N][=C][C][Branch1][C][Cl][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C]
[O][=C][Branch1][O][N][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][=N][NH1][Ring1][Branch1]
3.20422
0.51308
2.5976
0.578024
0.919464
8.575061
0.321883
[ 7, 11 ]
[ 7, 11 ]
10.414669
Cc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)NCc2c[nH+]c3cnccn23)cc1
O=C(C[C@H]1C(=O)NCC[N@@H+]1Cc1ccccc1)NCc1c[nH+]c2cnccn12
[C][C][=C][C][=C][Branch2][Ring1][P][C][N@H1+1][C][C][N][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][=C][NH1+1][=C][C][=N][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][N]
[O][=C][Branch2][Ring1][=Branch1][C][C@H1][C][=Branch1][C][=O][N][C][C][N@@H1+1][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][NH1+1][=C][C][=N][C][=C][N][Ring1][=Branch2][Ring1][=Branch1]
4.934009
0.018855
-0.95338
0.143105
0.503078
10.414669
0.551834
[ 5, 17 ]
[ 5, 13 ]
O=C(C[C@@H]1[NH2+]CCNC1=O)NCc1c[nH+]c2cnccn12
Cc1ccc(C[N@H+]2CCNC(=O)[C@@H]2C)cc1
Cc1ccc(C)cc1
O=CNCc1c[nH+]c2cnccn12
7.156869
CSCc1noc(C[N@@H+](C)Cc2nc(-c3cccnc3)no2)n1
c1cncc(-c2noc(C[NH2+]Cc3ncno3)n2)c1
[C][S][C][C][=N][O][C][Branch2][Ring1][Branch2][C][N@@H1+1][Branch1][C][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][=N][Ring2][Ring1][Ring2]
[C][=C][N][=C][C][Branch2][Ring1][Ring2][C][=N][O][C][Branch1][O][C][NH2+1][C][C][=N][C][=N][O][Ring1][Branch1][=N][Ring1][=N][=C][Ring2][Ring1][Ring1]
3.970625
0.294107
0.5925
0.332442
0.671221
7.156869
0.144609
[ 6, 13 ]
[ 7, 13 ]
C[NH2+]Cc1nc(-c2cccnc2)no1
CSCc1noc(C[N@@H+](C)Cc2ncno2)n1
CSCc1noc(C)n1
c1ccncc1
8.925284
O=C([O-])c1cccc(CSc2nc3ccccc3o2)c1
c1ccc(CSc2nc3ccccc3o2)cc1
[O][=C][Branch1][C][O-1][C][=C][C][=C][C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][Ring1][P]
[C][=C][C][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring1][P]
2.449724
0.72865
2.4836
0.564061
0.688527
8.925284
0.36566
[ -1, -1 ]
[ 2, 9 ]
c1ccc(CSc2nc3ccccc3o2)cc1
O=C([O-])c1cccc(CS)c1
O=C[O-]
c1ccc2ocnc2c1