Datasets:
jarod0411
/
covid_linker

Dataset card Data Studio 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
10.639571
NC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(C2CCCCCC2)C1
O=C(Nc1ccccc1)[C@@H]1CC(=O)N(C2CCCCCC2)C1
[N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][#Branch1][C][Ring1][=N]
[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][C][Ring1][#Branch1][C][Ring1][=N]
2.514031
0.710277
2.2953
0.540999
0.821638
10.639571
0.579946
[ 8, 16 ]
[ 9, 16 ]
O=C[C@@H]1CC(=O)N(C2CCCCCC2)C1
NC(=O)c1ccccc1NC(=O)[C@H]1CNC(=O)C1
NC(=O)c1ccccc1N
C1CCCCCC1
10.062205
NC(=O)[C@@H]([NH2+][C@H]1CCN(C(=O)C2CCCCC2)C1)c1ccc(F)cc1
O=C(C1CCCCC1)N1CC[C@H]([NH2+]Cc2ccccc2)C1
[N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][#Branch1][NH2+1][C@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
[O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C@H1][Branch1][O][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N]
3.771145
0.351102
1.0967
0.394196
0.835474
10.062205
0.507776
[ 3, 8 ]
[ 3, 8 ]
[NH3+][C@H]1CCN(C(=O)C2CCCCC2)C1
NC(=O)[C@@H]([NH2+][C@H]1CCNC1)c1ccc(F)cc1
NC(=O)Cc1ccc(F)cc1
O=CC1CCCCC1
9.717161
Cc1ccc(C(=O)N2C[C@H](C3CC3)[C@H](c3nc(C(C)C)n[nH]3)C2)nn1
O=C(c1cccnn1)N1C[C@H](C2CC2)[C@H](c2ncn[nH]2)C1
[C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@H1][Branch1][#C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][NH1][Ring1][Branch2][C][Ring1][S][N][=N][Ring2][Ring1][Branch2]
[O][=C][Branch1][=Branch2][C][=C][C][=C][N][=N][Ring1][=Branch1][N][C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@H1][Branch1][Branch2][C][=N][C][=N][NH1][Ring1][Branch1][C][Ring1][=N]
3.668571
0.380408
2.29232
0.540634
0.922452
9.717161
0.464645
[ 6, 13 ]
[ 6, 13 ]
CC(C)c1n[nH]c([C@@H]2CNC[C@@H]2C2CC2)n1
Cc1ccc(C(=O)N2CC[C@@H](C3CC3)C2)nn1
Cc1ccc(C=O)nn1
CC(C)c1nc[nH]n1
10.967905
O=C([O-])CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)SC1=S
O=C1NC(=S)S/C1=C\c1cn(-c2ccccc2)nc1-c1ccccc1
[O][=C][Branch1][C][O-1][C][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][=C][=C][/C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][C][Ring2][Ring1][=Branch2][=S]
[O][=C][N][C][=Branch1][C][=S][S][/C][Ring1][=Branch1][=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]
2.637462
0.675011
2.6295
0.581931
0.450248
10.967905
0.620988
[ 7, 19 ]
[ 7, 19 ]
Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1
O=C([O-])CN1C(=O)/C(=C/c2cnn(-c3ccccc3)c2)SC1=S
O=C([O-])CN1C(=O)CSC1=S
Fc1ccccc1
7.696002
CCCC[C@@](C)(OC)C(=O)Nc1ccc(O[C@@H](C)CC)cc1
c1ccccc1
[C][C][C][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][O][C@@H1][Branch1][C][C][C][C][C][=C][Ring1][O]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
3.05954
0.554417
4.3977
0.798498
0.735387
7.696002
0.212
[ -1, -1 ]
[ 7, 14 ]
8.480587
O=C(CN1C(=O)/C(=C\c2cccs2)SC1=S)N1CCCC1
O=C(CN1C(=O)/C(=C\c2cccs2)SC1=S)N1CCCC1
[O][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][/C][=Branch1][=Branch2][=C][\C][=C][C][=C][S][Ring1][Branch1][S][C][Ring1][N][=S][N][C][C][C][C][Ring1][Branch1]
[O][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][/C][=Branch1][=Branch2][=C][\C][=C][C][=C][S][Ring1][Branch1][S][C][Ring1][N][=S][N][C][C][C][C][Ring1][Branch1]
2.355819
0.75548
2.5717
0.574852
0.62733
8.480587
0.310073
[ 1, 6 ]
[ 2, 6 ]
O=C1NC(=S)S/C1=C/c1cccs1
O=C(CN1C(=O)CSC1=S)N1CCCC1
CC(=O)N1CCCC1
Cc1cccs1
7.157299
COc1ccc(-c2noc(C(=O)NC3CC3)n2)cc1OC
O=C(NC1CC1)c1nc(-c2ccccc2)no1
[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=N][O][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=N][Ring1][O][C][=C][Ring1][P][O][C]
[O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O]
2.053362
0.841897
1.646
0.461473
0.900208
7.157299
0.144662
[ -1, -1 ]
[ 5, 9 ]
O=C(NC1CC1)c1ncno1
COc1ccc(-c2ncon2)cc1OC
COc1ccccc1OC
O=CNC1CC1
9.540955
CC(C)CCC(=O)N1CCc2c(nc(-c3ccncc3)nc2N(C)C)C1
c1cc(-c2ncc3c(n2)CNCC3)ccn1
[C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][=C][Branch2][Ring1][=Branch1][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Ring1][N][N][Branch1][C][C][C][C][Ring2][Ring1][Ring1]
[C][=C][C][Branch1][P][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][N][C][C][Ring1][#Branch1][=C][C][=N][Ring1][S]
2.575423
0.692736
2.9255
0.618185
0.826954
9.540955
0.442619
[ 6, 13 ]
[ 6, 13 ]
CN(C)c1nc(-c2ccncc2)nc2c1CCNC2
CC(C)CCC(=O)N1CCc2c(ncnc2N(C)C)C1
CC(C)CCC=O
c1ccncc1
8.953042
Cc1cccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nnc2-c2ccncc2)c1
O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1ccccc1
[C][C][=C][C][=C][C][Branch2][Ring2][Branch1][N][C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][N][=C][Ring1][P][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=N]
[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][=C][C][=C][Ring1][=Branch1]
2.095809
0.829769
4.50762
0.81196
0.465781
8.953042
0.36913
[ 5, 12 ]
[ 7, 22 ]
Cc1cccc(-n2cnnc2-c2ccncc2)c1
Cc1cccc(-n2cnnc2SCC(=O)Nc2ccc(F)cc2)c1
O=C(CS)Nc1ccc(F)cc1
c1ccncc1
7.414608
CCc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3cccc(C)c3)n2CC)cc1
O=C(CSc1nnc(CNC(=O)c2ccccc2)[nH]1)Nc1ccccc1
[C][C][C][=C][C][=C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch2][Ring1][Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Ring1][P][C][C][C][=C][Ring2][Ring1][=C]
[O][=C][Branch2][Ring1][#Branch2][C][S][C][=N][N][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.598082
0.686262
4.39062
0.79763
0.471144
7.414608
0.176826
[ 9, 14 ]
[ 8, 16 ]
CCn1c(SC)nnc1[C@H](C)NC(=O)c1cccc(C)c1
CCc1ccc(NC(=O)CSc2nnc(CC)n2CC)cc1
CCc1ccc(NC=O)cc1
Cc1cccc(C(N)=O)c1
10.047763
COC(=O)[C@@H](C)NC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1
O=S(=O)(Nc1ccccc1)c1ccccc1
[C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][P]
[O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.330774
0.762636
1.9178
0.494763
0.745787
10.047763
0.50597
[ 5, 17 ]
[ 8, 16 ]
O=S(=O)(Nc1ccc(F)cc1)c1ccccc1
COC(=O)[C@@H](C)NC(=O)c1cccc([SH](=O)=O)c1
COC(=O)[C@@H](C)NC=O
Nc1ccc(F)cc1
7.602749
CC(=O)c1cc(C(=O)N(CCO)Cc2nccs2)cs1
O=C(NCc1nccs1)c1ccsc1
[C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][=N][C][=C][S][Ring1][Branch1][=C][S][Ring1][P]
[O][=C][Branch1][#Branch2][N][C][C][=N][C][=C][S][Ring1][Branch1][C][C][=C][S][C][=Ring1][Branch1]
2.68663
0.660963
2.0419
0.509963
0.828966
7.602749
0.200344
[ 5, 11 ]
[ 5, 12 ]
O=CN(CCO)Cc1nccs1
CC(=O)c1cc(C(=O)N(C)CCO)cs1
CC(=O)c1cccs1
c1cscn1
8.052151
CCn1nc(C)c([C@@H](C)NC(=O)c2cc(C)n3nc(C)cc3n2)c1C
O=C(NCc1cn[nH]c1)c1ccn2nccc2n1
[C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][=N][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][N][=Ring1][O][=C][Ring2][Ring1][=Branch1][C]
[O][=C][Branch1][#Branch2][N][C][C][C][=N][NH1][C][=Ring1][Branch1][C][C][=C][N][N][=C][C][=C][Ring1][Branch1][N][=Ring1][=Branch2]
3.092754
0.544928
2.67038
0.586938
0.791975
8.052151
0.256519
[ -1, -1 ]
[ 6, 11 ]
CCNC(=O)c1cc(C)n2nc(C)cc2n1
CCn1nc(C)c([C@@H](C)NC=O)c1C
CCn1nc(C)cc1C
Cc1cc2nccc(C)n2n1
6.243492
COc1ccc([N+](=O)[O-])cc1N(CCCC(=O)Nc1ccc(N2CCOCC2)cc1)S(C)(=O)=O
O=C(CCCNc1ccccc1)Nc1ccc(N2CCOCC2)cc1
[C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][Branch2][Ring1][O][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][S][Branch1][C][C][=Branch1][C][=O][=O]
[O][=C][Branch1][=N][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N]
2.418216
0.737653
2.6249
0.581368
0.395528
6.243492
0.030436
[ 10, 13 ]
[ 10, 17 ]
CS(=O)(=O)NCCCC(=O)Nc1ccc(N2CCOCC2)cc1
COc1ccc([N+](=O)[O-])cc1N(CCCC(N)=O)S(C)(=O)=O
COc1ccc([N+](=O)[O-])cc1
c1ccc(N2CCOCC2)cc1
8.056623
COc1ccc(Cl)cc1C(=O)Nc1ccc(C#N)c(Cl)c1
O=C(Nc1ccccc1)c1ccccc1
[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][Cl][=C][Ring1][=Branch2]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.83375
0.904643
4.12598
0.765218
0.924521
8.056623
0.257078
[ -1, -1 ]
[ 8, 11 ]
N#Cc1ccc(NC=O)cc1Cl
COc1ccc(Cl)cc1C(N)=O
COc1ccc(Cl)cc1
N#Cc1ccccc1Cl
8.477069
Cc1c[nH+]c(C2CCC2)n1C[C@H]1CCN(C(=O)CCC2CCCC2)C1
O=C(CCC1CCCC1)N1CC[C@H](Cn2cc[nH+]c2C2CCC2)C1
[C][C][=C][NH1+1][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][Ring1][=Branch2][C][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][Branch1][C][Ring1][=C]
[O][=C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][Branch1][N][C][C][C@H1][Branch1][#C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][C][C][C][Ring1][Ring2][C][Ring1][#C]
3.719589
0.365832
3.69702
0.712679
0.77544
8.477069
0.309634
[ 9, 14 ]
[ 9, 14 ]
C[C@H]1CCN(C(=O)CCC2CCCC2)C1
Cc1c[nH+]c(C2CCC2)n1C[C@H]1CCNC1
Cc1c[nH+]c(C2CCC2)[nH]1
O=CCCC1CCCC1
8.915925
CC(C)C[C@@H](NC(=O)c1cccc(N2CCCCS2(=O)=O)c1)c1ccccc1
O=C(NCc1ccccc1)c1cccc(N2CCCCS2(=O)=O)c1
[C][C][Branch1][C][C][C][C@@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring1][=C]
2.711042
0.653988
4.1338
0.766175
0.792633
8.915925
0.364491
[ 5, 21 ]
[ 4, 12 ]
NC(=O)c1cccc(N2CCCCS2(=O)=O)c1
CC(C)C[C@@H](NC(=O)c1ccccc1)c1ccccc1
CC(C)CCc1ccccc1
O=S1(=O)CCCCN1
10.175158
C[NH+](C)[C@@H](CNc1nc2ccccn2c1[N+](=O)[O-])Cc1ccccc1
c1ccc(CCCNc2cn3ccccc3n2)cc1
[C][NH1+1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][C][N][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][N+1][=Branch1][C][=O][O-1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
[C][=C][C][=C][Branch2][Ring1][C][C][C][C][N][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1]
3.65176
0.385211
1.4102
0.432593
0.503581
10.175158
0.521895
[ 5, 17 ]
[ 3, 14 ]
CNc1nc2ccccn2c1[N+](=O)[O-]
C[NH+](C)[C@@H](CNc1cn2ccccc2n1)Cc1ccccc1
C[NH+](C)CCc1ccccc1
O=[NH+][O-]
6.486543
Cc1cccc(C)c1-n1nnnc1C1(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)[O-])[C@@H]4C2=O)CCCCC1
O=C1[C@H]2C[C@H]3C=C[C@]2(CN1C1(c2nnnn2-c2ccccc2)CCCCC1)O3
[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][N][=N][N][=C][Ring1][Branch1][C][Branch2][Ring1][O][N][C][C@@][C][=C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Ring1][#Branch2][C][Ring1][=N][=O][C][C][C][C][C][Ring2][Ring1][Ring2]
[O][=C][C@H1][C][C@H1][C][=C][C@][Ring1][=Branch1][Branch2][Ring1][=C][C][N][Ring1][=Branch2][C][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][P][O][Ring2][Ring1][Branch2]
5.672652
0
0.97044
0.378732
0.640594
6.486543
0.060818
[ 12, 13 ]
[ 13, 21 ]
O=C([O-])[C@H]1[C@H]2C=C[C@]3(CNC(=O)[C@@H]13)O2
Cc1cccc(C)c1-n1nnnc1C1(N2C[C@]34C=C[C@H](C[C@@H]3C2=O)O4)CCCCC1
Cc1cccc(C)c1-n1nnnc1C1CCCCC1
O=C[O-]
8.619926
O=C(CN1C[C@@H](c2ccccc2)CC1=O)OCc1ccccc1F
O=C(CN1C[C@@H](c2ccccc2)CC1=O)OCc1ccccc1
[O][=C][Branch2][Ring1][Ring2][C][N][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F]
[O][=C][Branch2][Ring1][Ring2][C][N][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.501633
0.713819
2.885
0.613224
0.793475
8.619926
0.327491
[ 5, 14 ]
[ 5, 14 ]
6.473582
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1C
O=C(CNS(=O)(=O)c1ccccc1)Nc1ccc(CC(=O)N2CCCC2)cc1
[C][C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][=C][C]
[O][=C][Branch2][Ring1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C]
2.226967
0.792295
3.20792
0.652775
0.555245
6.473582
0.059198
[ 9, 15 ]
[ 6, 16 ]
CCN(CC(=O)Nc1ccc(CC(=O)N2CCCC2)cc1)[SH](=O)=O
CCOc1ccc(S(=O)(=O)N(CC)CC(N)=O)cc1C
CCOc1ccccc1C
O=C(Cc1ccccc1)N1CCCC1
7.848383
O=C([O-])c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccccc1[N+](=O)[O-])N2
C1=C[C@@H]2c3ccccc3N[C@@H](c3ccccc3)[C@@H]2C1
[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][C][=C][C][C@H1][Ring1][Branch1][C@H1][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][N][Ring2][Ring1][Ring1]
[C][=C][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][S][C][Ring2][Ring1][Ring1]
3.780943
0.348302
2.7848
0.600952
0.528505
7.848383
0.231048
[ -1, -1 ]
[ 2, 14 ]
O=[N+]([O-])c1ccccc1[C@@H]1Nc2ccccc2[C@H]2C=CC[C@H]21
O=C([O-])c1ccc2c(c1)[C@H]1C=CC[C@H]1CN2
O=C[O-]
O=[N+]([O-])c1ccccc1
6.201975
Cc1ccc(S(=O)(=O)N2CCN(c3ccc(Nc4ccncc4)nn3)CC2)cc1C
O=S(=O)(c1ccccc1)N1CCN(c2ccc(Nc3ccncc3)nn2)CC1
[C][C][=C][C][=C][Branch2][Ring2][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=N][Ring1][=N][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][N][C]
[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=N][Ring1][=N][C][C][Ring2][Ring1][Ring1]
2.326783
0.763776
2.74294
0.595825
0.673287
6.201975
0.025247
[ 4, 15 ]
[ 4, 11 ]
O=[SH](=O)N1CCN(c2ccc(Nc3ccncc3)nn2)CC1
Cc1ccc(S(=O)(=O)N2CCNCC2)cc1C
Cc1ccccc1C
c1cnnc(Nc2ccncc2)c1
9.064584
CO[C@H]1CS(=O)(=O)C[C@H]1NC(=O)N(C)Cc1nc2ccccc2s1
O=C(NCc1nc2ccccc2s1)N[C@H]1CCS(=O)(=O)C1
[C][O][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2]
[O][=C][Branch1][S][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1]
3.437191
0.446517
1.2497
0.412935
0.876182
9.064584
0.383073
[ 8, 14 ]
[ 8, 14 ]
CN(Cc1nc2ccccc2s1)C(N)=O
CO[C@H]1CS(=O)(=O)C[C@H]1NC(=O)N(C)C
CO[C@@H]1CCS(=O)(=O)C1
c1ccc2scnc2c1
10.352599
COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)/C1=C\c1cccc(O)c1
O=C1/C(=C\c2ccccc2)C=CN1CCc1ccccc1
[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][/C][Ring1][#C][=C][\C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]
[O][=C][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.277285
0.777919
3.3075
0.664971
0.653752
10.352599
0.544075
[ 7, 18 ]
[ 7, 18 ]
COC(=O)C1=C(C)NC(=O)/C1=C\c1cccc(O)c1
COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)C1
CCc1ccccc1
Cc1cccc(O)c1
6.737682
O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)Nc2cccc(F)c2)CC1
O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)Nc2ccccc2)CC1
[O][=C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][S]
[O][=C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C]
2.145679
0.81552
3.7237
0.715947
0.819258
6.737682
0.09221
[ 1, 15 ]
[ 1, 17 ]
O=CC1CCN(C(=O)Nc2cccc(F)c2)CC1
O=CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1
c1ccc2c(c1)OCCO2
Nc1cccc(F)c1
10.708782
CNc1nc(-c2cccc(C(=O)N[C@@H](C)Cc3cc(C)[nH]n3)c2)ncc1F
O=C(NCCc1cc[nH]n1)c1cccc(-c2ncccn2)c1
[C][N][C][=N][C][Branch2][Ring1][P][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][=C][Ring2][Ring1][C][=N][C][=C][Ring2][Ring1][Branch2][F]
[O][=C][Branch1][O][N][C][C][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][N]
3.028591
0.56326
2.71692
0.592638
0.621736
10.708782
0.588598
[ 4, 15 ]
[ 4, 12 ]
Cc1cc(C[C@H](C)NC(=O)c2ccccc2)n[nH]1
CNc1nc(-c2cccc(C(N)=O)c2)ncc1F
CNc1ncncc1F
CCCc1cc(C)[nH]n1
8.663945
Cc1cc(C)n(CCCN(C)C(=O)NCCc2nccc(-c3ccccc3)n2)n1
O=C(NCCCn1cccn1)NCCc1nccc(-c2ccccc2)n1
[C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][P][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N][N][=Ring2][Ring1][N]
[O][=C][Branch1][N][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1][N][C][C][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N]
2.45784
0.726331
3.23114
0.655619
0.638538
8.663945
0.332993
[ 5, 15 ]
[ 5, 15 ]
CCCN(C)C(=O)NCCc1nccc(-c2ccccc2)n1
CCNC(=O)N(C)CCCn1nc(C)cc1C
Cc1cc(C)[nH]n1
c1ccc(-c2ccncn2)cc1
9.023755
CCc1cccc(NC(=O)/C=C\c2ccc(F)cc2)c1
O=C(/C=C\c1ccccc1)Nc1ccccc1
[C][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C]
[O][=C][Branch1][O][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.723956
0.936012
4.04
0.754687
0.833797
9.023755
0.377969
[ -1, -1 ]
[ 6, 11 ]
NC(=O)/C=C\c1ccc(F)cc1
C=CC(=O)Nc1cccc(CC)c1
CCc1ccccc1
Fc1ccccc1
7.504206
COCCNC(=O)c1ccc2c(c1)OCO2
c1ccc2c(c1)OCO2
[C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]
[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]
1.787985
0.917719
0.7915
0.356815
0.766661
7.504206
0.188026
[ -1, -1 ]
[ 3, 6 ]
NC(=O)c1ccc2c(c1)OCO2
COCCNC=O
CCOC
c1ccc2c(c1)OCO2
7.354394
C[C@H](C(=O)NC(C)(C)C)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)c1ccccc1
O=C(CS(=O)CC(=O)Nc1ccccc1)Nc1ccccc1
[C][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][S@][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch2][Ring1][Ring2][C][S][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.237074
0.503693
2.8493
0.608852
0.631993
7.354394
0.169299
[ 8, 15 ]
[ 8, 14 ]
O=C(C[S@](=O)CC(=O)Nc1ccc(F)cc1)Nc1ccccc1
C[C@H](C(=O)NC(C)(C)C)N(C(=O)C[SH]=O)c1ccccc1
CCC(=O)NC(C)(C)C
CC(=O)Nc1ccc(F)cc1
8.493371
C=CCn1nnnc1SCC(=O)N(C)c1ccccc1
O=C(CSc1nnn[nH]1)Nc1ccccc1
[C][=C][C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch1][#Branch2][C][S][C][=N][N][=N][NH1][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.358091
0.754831
1.6142
0.457578
0.596991
8.493371
0.311671
[ 7, 13 ]
[ 7, 13 ]
CN(C(=O)CS)c1ccccc1
C=CCn1nnnc1SCC(=O)NC
C=CCn1cnnn1
c1ccccc1
7.035377
O=C1CN=C(c2cccc([N+](=O)[O-])c2)c2cc([N+](=O)[O-])ccc2N1
O=C1CN=C(c2ccccc2)c2ccccc2N1
[O][=C][C][N][=C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][Ring2][Ring1][#Branch1]
[O][=C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][P]
2.512005
0.710856
2.2925
0.540656
0.683292
7.035377
0.129422
[ -1, -1 ]
[ 4, 16 ]
10.375585
C[N@H+]1[C@@H](CC(=O)Nc2ccc(Cl)cc2)c2ccccc2CC1(C)C
O=C(C[C@@H]1[NH2+]CCc2ccccc21)Nc1ccccc1
[C][N@H1+1][C@@H1][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][Branch1][C][C][C]
[O][=C][Branch1][S][C][C@@H1][NH2+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.67329
0.37906
3.2593
0.659068
0.88083
10.375585
0.546948
[ -1, -1 ]
[ 2, 6 ]
CC(=O)Nc1ccc(Cl)cc1
C[N@H+]1[C@@H](CC(N)=O)c2ccccc2CC1(C)C
C[N@H+]1Cc2ccccc2CC1(C)C
Clc1ccccc1
7.326444
CC(=O)[C@@H]1C[C@H]1c1ccccc1OC(F)(F)F
c1ccc(C2CC2)cc1
[C][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F]
[C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][=Branch2]
2.968628
0.580392
3.2777
0.661322
0.815157
7.326444
0.165806
[ -1, -1 ]
[ 5, 11 ]
FC(F)(F)Oc1ccccc1
CC(=O)[C@@H]1C[C@H]1c1ccccc1
CC(=O)C1CC1
OC(F)(F)F
10.650042
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1c3ccccc3C=C[N@H+]1[C@H]2C(=O)c1ccccc1
O=C(c1ccccc1)[C@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]12
[C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C@@H1][C@@H1][Branch1][Branch1][C][Ring1][=Branch1][=O][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N@H1+1][Ring1][#Branch2][C@H1][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][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][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N@@H1+1][Ring2][Ring1][Branch2][Ring1][#Branch2]
4.465586
0.15269
2.88442
0.613153
0.267831
10.650042
0.581255
[ 9, 27 ]
[ 9, 27 ]
O=C1NC(=O)[C@@H]2[C@@H]1[C@H](C(=O)c1ccccc1)[N@@H+]1C=Cc3ccccc3[C@@H]21
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C[N@@H+]3C=Cc4ccccc4[C@@H]23)C1=O
Cc1ccc([N+](=O)[O-])cc1
O=Cc1ccccc1
6.159738
CCCOCc1cc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)ccc1OCC
O=C(c1ccccc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
[C][C][C][O][C][C][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][S][=C][C][=C][Ring2][Ring1][Branch2][O][C][C]
[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][S]
3.257515
0.497853
2.2815
0.539308
0.605323
6.159738
0.019967
[ 7, 13 ]
[ 7, 13 ]
O=CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
CCCOCc1cc(C(=O)N2CC[NH2+]CC2)ccc1OCC
CCCOCc1ccccc1OCC
Cc1ccc2c(c1)OCO2
10.255534
CCC(=O)c1ccc2c(c1)N(C[C@H](C)[NH+](C)C)c1ccccc1S2
c1ccc2c(c1)Nc1ccccc1S2
[C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][O][C][C@H1][Branch1][C][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][P]
[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O]
3.551768
0.41378
3.415
0.678138
0.843718
10.255534
0.531942
[ -1, -1 ]
[ 3, 11 ]
C[C@@H](CN1c2ccccc2Sc2ccccc21)[NH+](C)C
CCC(=O)c1ccc2c(c1)N(C)c1ccccc1S2
CCC=O
CC[NH+](C)C
6.980307
COCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(C(=O)OC)c1
S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccccc2)N1
[C][O][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][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2]
[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]
3.588057
0.403412
3.2778
0.661334
0.450289
6.980307
0.122538
[ 8, 15 ]
[ 8, 15 ]
COCCN1C(=S)NC[C@H]1c1cccn1-c1cccc(C(=O)OC)c1
COCCN1C[C@@H](c2ccccn2)NC1=S
c1ccncc1
COC(=O)c1cccc(-n2cccc2)c1
11.807116
COC(=O)[C@@H]1C[C@H](NC(=O)c2ccccn2)C[N@@H+]1Cc1ccc2ccccc2c1
O=C(N[C@H]1CC[N@@H+](Cc2ccc3ccccc3c2)C1)c1ccccn1
[C][O][C][=Branch1][C][=O][C@@H1][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][N@@H1+1][Ring1][=C][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
[O][=C][Branch2][Ring1][#Branch2][N][C@H1][C][C][N@@H1+1][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring1][S][C][=C][C][=C][C][=N][Ring1][=Branch1]
4.025384
0.278462
1.3636
0.426885
0.645639
11.807116
0.72589
[ 6, 17 ]
[ 6, 17 ]
COC(=O)[C@@H]1CCC[N@@H+]1Cc1ccc2ccccc2c1
COC(=O)[C@@H]1C[C@H](NC(=O)c2ccccn2)C[NH2+]1
NC(=O)c1ccccn1
Cc1ccc2ccccc2c1
7.857109
Cc1cc(S(=O)(=O)N2CCN=C2Cc2cccc3ccccc23)c(C)cc1Br
O=S(=O)(c1ccccc1)N1CCN=C1Cc1cccc2ccccc12
[C][C][=C][C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][=C][Ring1][Branch1][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch2][Br]
[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][=C][Ring1][Branch1][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
2.609648
0.682958
4.86464
0.855688
0.561796
7.857109
0.232139
[ 3, 11 ]
[ 3, 11 ]
O=[SH](=O)N1CCN=C1Cc1cccc2ccccc12
Cc1cc(S(=O)(=O)N2C=NCC2)c(C)cc1Br
Cc1ccc(C)c(Br)c1
Cc1cccc2ccccc12
9.632571
CC(C)C[N@@H+]1CCN(C(=O)CC[NH3+])C[C@@H]1CCO
C1C[NH2+]CCN1
[C][C][Branch1][C][C][C][N@@H1+1][C][C][N][Branch1][Branch2][C][=Branch1][C][=O][C][C][NH3+1][C][C@@H1][Ring1][O][C][C][O]
[C][C][NH2+1][C][C][N][Ring1][=Branch1]
5.353633
0
-2.2475
0
0.504269
9.632571
0.454071
[ -1, -1 ]
[ 3, 7 ]
[NH3+]CCC(=O)N1CC[NH2+][C@@H](CCO)C1
CC(C)C[N@@H+]1CCNC[C@@H]1CCO
CC(C)C
[NH3+]CCC=O
10.762117
CCCC[C@@H](CCc1ccccn1)C(=O)c1ccccc1
O=C(CCCc1ccccn1)c1ccccc1
[C][C][C][C][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch1][N][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.431337
0.733904
4.7035
0.835951
0.656194
10.762117
0.595265
[ 4, 14 ]
[ 4, 14 ]
CCCCCC(=O)c1ccccc1
CCCC[C@H](C=O)CCc1ccccn1
CCc1ccccn1
c1ccccc1
10.347678
CCc1ccccc1NC(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(OC)cc1
O=C(Nc1ccccc1)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccccc1
[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][N][C@@H1][Ring1][#C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][N][C@@H1][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.184791
0.518631
4.9139
0.861721
0.415756
10.347678
0.54346
[ 7, 25 ]
[ 10, 25 ]
COc1ccc([C@@H]2CSc3nnc(-c4ccccc4)n3N2)cc1
CCc1ccccc1NC(=O)[C@H]1CNn2c(nnc2-c2ccccc2)S1
CCc1ccccc1NC=O
COc1ccccc1
9.09092
O=C(CCc1ccccc1)Nc1ccc(Cl)cc1
O=C(CCc1ccccc1)Nc1ccccc1
[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.311864
1
3.9113
0.738924
0.886181
9.09092
0.386365
[ -1, -1 ]
[ 3, 10 ]
9.85435
COc1cccc(C[N@@H+]2CCC[C@@]3(CCC(=O)N(C4CC4)C3)C2)c1
O=C1CC[C@@]2(CCC[N@@H+](Cc3ccccc3)C2)CN1C1CC1
[C][O][C][=C][C][=C][C][Branch2][Ring1][=C][C][N@@H1+1][C][C][C][C@@][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][C][Ring1][#C][=C][Ring2][Ring1][=Branch1]
[O][=C][C][C][C@@][Branch2][Ring1][Ring1][C][C][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][N][Ring2][Ring1][C][C][C][C][Ring1][Ring1]
4.63649
0.10386
1.6451
0.461363
0.911239
9.85435
0.481794
[ -1, -1 ]
[ 7, 17 ]
O=C1CC[C@@]2(CCC[NH2+]C2)CN1C1CC1
COc1cccc(C[N@@H+]2CCC[C@@]3(CCC(=O)NC3)C2)c1
COc1cccc(C)c1
C1CC1
7.014715
Cc1c(CN(C)S(=O)(=O)c2cnn(C(F)F)c2C)cnn1C
O=S(=O)(NCc1cn[nH]c1)c1cn[nH]c1
[C][C][=C][Branch2][Ring1][N][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][F][F][C][=Ring1][Branch2][C][C][=N][N][Ring2][Ring1][Ring2][C]
[O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][C][C][=N][NH1][C][=Ring1][Branch1][C][C][=N][NH1][C][=Ring1][Branch1]
2.914587
0.595832
1.44924
0.437374
0.830047
7.014715
0.126839
[ 2, 8 ]
[ 3, 8 ]
CNS(=O)(=O)c1cnn(C(F)F)c1C
Cc1c(CN(C)[SH](=O)=O)cnn1C
Cc1cnn(C)c1C
Cc1ccnn1C(F)F
10.621464
O=C(CSc1nc2ccccc2[nH]1)Nc1ccc(F)cc1F
O=C(CSc1nc2ccccc2[nH]1)Nc1ccccc1
[O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F]
[O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.944818
0.872909
3.5719
0.697355
0.722841
10.621464
0.577683
[ -1, -1 ]
[ 3, 13 ]
O=C(CS)Nc1ccc(F)cc1F
NC(=O)CSc1nc2ccccc2[nH]1
c1ccc2[nH]cnc2c1
Fc1cccc(F)c1
7.416421
CC[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
O=S(=O)(c1ccc2ccccc2c1)N1CCCCC1
[C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1]
[O][=S][=Branch1][C][=O][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1]
2.390974
0.745436
3.1552
0.646318
0.874168
7.416421
0.177053
[ 6, 13 ]
[ 6, 13 ]
O=S(=O)(c1ccc2ccccc2c1)N1CCCCC1
CC[C@H](C)NC(=O)C1CCN([SH](=O)=O)CC1
CC[C@H](C)NC=O
c1ccc2ccccc2c1
8.429136
Cc1cc(C(=O)N(CC2CC[NH+](Cc3ccccc3C)CC2)C[C@H]2CCCO2)no1
O=C(c1ccon1)N(CC1CC[NH+](Cc2ccccc2)CC1)C[C@H]1CCCO1
[C][C][=C][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][C][C][C][C][NH1+1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][=C][C][C@H1][C][C][C][O][Ring1][Branch1][=N][O][Ring2][Ring1][=N]
[O][=C][Branch1][Branch2][C][C][=C][O][N][=Ring1][Branch1][N][Branch2][Ring1][Branch1][C][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][C@H1][C][C][C][O][Ring1][Branch1]
3.898577
0.314692
2.40774
0.55477
0.758784
8.429136
0.303642
[ 3, 12 ]
[ 5, 7 ]
Cc1ccccc1C[NH+]1CCC(CNC[C@H]2CCCO2)CC1
Cc1cc(C(=O)N(C)C[C@H]2CCCO2)no1
Cc1cc(C=O)no1
Cc1ccccc1C[NH+]1CCCCC1
11.019278
Cc1cccc(-c2ccccc2C(=O)NCC[N@@H+]2CCC[C@H](CO)C2)c1
O=C(NCC[NH+]1CCCCC1)c1ccccc1-c1ccccc1
[C][C][=C][C][=C][C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N@@H1+1][C][C][C][C@H1][Branch1][Ring1][C][O][C][Ring1][Branch2][=C][Ring2][Ring1][=Branch2]
[O][=C][Branch1][N][N][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.788196
0.34623
1.67902
0.465518
0.740096
11.019278
0.62741
[ 5, 16 ]
[ 5, 16 ]
8.604759
Cn1cc(C(=O)N[C@H]2CCOC(C)(C)C2)c2ccccc21
O=C(NC1CCOCC1)c1c[nH]c2ccccc12
[C][N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2]
[O][=C][Branch1][#Branch2][N][C][C][C][O][C][C][Ring1][=Branch1][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
2.761514
0.639567
2.8657
0.61086
0.922211
8.604759
0.325595
[ -1, -1 ]
[ 3, 6 ]
CC1(C)C[C@@H](NC=O)CCO1
Cn1cc(C(N)=O)c2ccccc21
Cn1ccc2ccccc21
CC1(C)CCCCO1
7.454015
Cc1nn(C[NH+]2CCSCC2)c(C)c1[N+](=O)[O-]
c1cnn(C[NH+]2CCSCC2)c1
[C][C][=N][N][Branch1][#Branch2][C][NH1+1][C][C][S][C][C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][=N][N+1][=Branch1][C][=O][O-1]
[C][C][=N][N][Branch1][#Branch2][C][NH1+1][C][C][S][C][C][Ring1][=Branch1][C][=Ring1][N]
4.224733
0.221505
-0.00266
0.259548
0.611163
7.454015
0.181752
[ -1, -1 ]
[ 3, 13 ]
Cc1n[nH]c(C)c1[N+](=O)[O-]
Cc1cc(C)n(C[NH+]2CCSCC2)n1
C[NH+]1CCSCC1
O=[NH+][O-]
9.283253
CS(=O)(=O)N1CCC[C@H](Cc2cc(NCCO)ncn2)C1
c1cc(C[C@H]2CCCNC2)ncn1
[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][S][C][C][=C][C][Branch1][Branch1][N][C][C][O][=N][C][=N][Ring1][#Branch2][C][Ring1][P]
[C][=C][C][Branch1][#Branch2][C][C@H1][C][C][C][N][C][Ring1][=Branch1][=N][C][=N][Ring1][=N]
3.056374
0.555322
0.0949
0.271497
0.772788
9.283253
0.410407
[ -1, -1 ]
[ 3, 9 ]
OCCNc1cc(C[C@H]2CCCNC2)ncn1
C[C@H]1CCCN(S(C)(=O)=O)C1
C[SH](=O)=O
OCCNc1ccncn1
9.725782
O=C([O-])C1CC[NH+](Cc2cn(-c3ccccc3F)nn2)CC1
c1ccc(-n2cc(C[NH+]3CCCCC3)nn2)cc1
[O][=C][Branch1][C][O-1][C][C][C][NH1+1][Branch2][Ring1][Ring2][C][C][=C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=N][Ring1][N][C][C][Ring2][Ring1][Ring1]
[C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][N][=N][Ring1][N][C][=C][Ring2][Ring1][C]
3.998684
0.28609
-1.0488
0.131418
0.782101
9.725782
0.465723
[ 6, 10 ]
[ 2, 7 ]
Fc1ccccc1-n1cc(C[NH+]2CCCCC2)nn1
C[NH+]1CCC(C(=O)[O-])CC1
O=C[O-]
Fc1ccccc1-n1ccnn1
6.146637
COc1ccc(-n2nc(C)c3c2N=C(O)C[C@@H]3c2ccc(OC)c(OC(C)C)c2)nn1
C1=Nc2c(cnn2-c2cccnn2)[C@@H](c2ccccc2)C1
[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C][C@@H1][Ring1][#Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Ring1][N][N][=N][Ring2][Ring1][=N]
[C][=N][C][=C][Branch1][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][N][=N][Ring1][=Branch1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1]
3.409783
0.454348
3.89872
0.737383
0.641117
6.146637
0.01833
[ 5, 16 ]
[ 5, 16 ]
COc1ccc([C@H]2CC(O)=Nc3[nH]nc(C)c32)cc1OC(C)C
COc1ccc(-n2nc(C)c3c2N=C(O)CC3)nn1
COc1cccnn1
COc1ccccc1OC(C)C
8.803661
Cc1nc(C)c(C[N@@H+]2C[C@@H]3OC(=O)N(CCCc4ccc(F)cc4)[C@H]3C2)nc1C
O=C1O[C@H]2C[N@@H+](Cc3cnccn3)C[C@@H]2N1CCCc1ccccc1
[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring2][C][C][N@@H1+1][C][C@@H1][O][C][=Branch1][C][=O][N][Branch1][#C][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@H1][Ring1][S][C][Ring2][Ring1][Ring1][N][=C][Ring2][Ring1][O][C]
[O][=C][O][C@H1][C][N@@H1+1][Branch1][#Branch2][C][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C@@H1][Ring1][N][N][Ring1][#C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
4.396268
0.172495
1.76166
0.475639
0.804323
8.803661
0.350458
[ 5, 13 ]
[ 6, 13 ]
O=C1O[C@H]2C[NH2+]C[C@@H]2N1CCCc1ccc(F)cc1
Cc1nc(C)c(C[N@H+]2C[C@@H]3NC(=O)O[C@H]3C2)nc1C
Cc1nc(C)c(C)nc1C
CCCc1ccc(F)cc1
8.290772
CCc1cc(C(=O)N2CCc3c(ncn3CCc3ccccc3)C2)n[nH]1
O=C(c1cc[nH]n1)N1CCc2c(ncn2CCc2ccccc2)C1
[C][C][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][S][N][=C][N][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=N][NH1][Ring2][Ring1][Branch2]
[O][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][N][C][C][C][=C][Branch1][S][N][=C][N][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P]
2.659203
0.668799
2.6098
0.579518
0.76986
8.290772
0.286347
[ 4, 14 ]
[ 6, 15 ]
c1ccc(CCn2cnc3c2CCNC3)cc1
CCc1cc(C(=O)N2CCc3c(ncn3C)C2)n[nH]1
CCc1cc(C=O)n[nH]1
Cc1ccccc1
6.357997
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1ccc(N2CCCC2=O)cc1
O=C(COc1ccc(N2CCCC2=O)cc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
[C][O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N]
[O][=C][Branch2][Ring1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][N][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]
2.198393
0.800459
3.0141
0.629036
0.613768
6.357997
0.04475
[ 5, 21 ]
[ 5, 21 ]
COc1ccccc1NC(=O)COc1ccc(N2CCCC2=O)cc1
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CO
O=[SH](=O)N1CCCCC1
O=C1CCCN1c1ccccc1
7.995461
C=CCN1CCN(C(=O)c2ccncc2)Cc2cccnc21
O=C(c1ccncc1)N1CCNc2ncccc2C1
[C][=C][C][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Ring1]
[O][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O]
2.45107
0.728266
2.125
0.520141
0.813727
7.995461
0.249433
[ -1, -1 ]
[ 2, 6 ]
O=C(c1ccncc1)N1CCNc2ncccc2C1
C=CCN1CCNCc2cccnc21
C=CC
O=Cc1ccncc1
10.531662
O=C(Nc1ccccc1Cc1ccccc1)N1C[C@H](CO)[C@@H](CO)C1
O=C(Nc1ccccc1Cc1ccccc1)N1CCCC1
[O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][Ring1][C][O][C][Ring1][=Branch2]
[O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1]
2.85645
0.612443
2.3419
0.546706
0.782173
10.531662
0.566458
[ 9, 15 ]
[ 8, 15 ]
O=C(Nc1ccccc1)N1C[C@H](CO)[C@@H](CO)C1
O=CNc1ccccc1Cc1ccccc1
Cc1ccccc1
OC[C@H]1CNC[C@@H]1CO
8.914237
CNC(=O)C[C@H]1CCN(C(=O)Cn2ccc(C)n2)C1
O=C(Cn1cccn1)N1CCCC1
[C][N][C][=Branch1][C][=O][C][C@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][C][C][=N][Ring1][=Branch1][C][Ring1][=C]
[O][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][C][C][C][Ring1][Branch1]
2.849859
0.614326
0.17612
0.281445
0.843063
8.914237
0.36428
[ -1, -1 ]
[ 4, 10 ]
6.108541
Cc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)c1ccc(NC(=O)c2cccs2)cc1
O=C(Nc1ccc(N2CC[NH2+]CC2)cc1)c1ccc(NC(=O)c2cccs2)cc1
[C][C][=C][C][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C]
[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C]
2.875711
0.60694
2.89582
0.614549
0.57745
6.108541
0.013568
[ 3, 16 ]
[ 3, 16 ]
Cc1ccccc1NC(=O)c1ccc(NC(=O)c2cccs2)cc1
Cc1cc(N2CC[NH+](C)CC2)ccc1NC=O
C[NH+]1CCNCC1
O=C(Nc1ccccc1)c1cccs1
6.943747
N#Cc1c(NC(=O)CSc2nnnn2-c2ccccc2)sc2c1CC[N@@H+](Cc1ccccc1)C2
O=C(CSc1nnnn1-c1ccccc1)Nc1cc2c(s1)C[N@H+](Cc1ccccc1)CC2
[N][#C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][Ring2][Ring1][Branch1][C][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][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][Ring2][S][Ring1][Branch1][C][N@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C]
3.678098
0.377686
2.46748
0.562087
0.38779
6.943747
0.117968
[ 3, 25 ]
[ 3, 25 ]
N#Cc1csc2c1CC[N@@H+](Cc1ccccc1)C2
N#Cc1c(NC(=O)CSc2nnnn2-c2ccccc2)sc2c1CC[NH2+]C2
NC(=O)CSc1nnnn1-c1ccccc1
Cc1ccccc1
10.080578
CCc1ccc(C[N@@H+](C)Cc2c[nH]nc2-c2ccc3cc(OC)ccc3c2)nc1
c1ccc(C[NH2+]Cc2c[nH]nc2-c2ccc3ccccc3c2)nc1
[C][C][C][=C][C][=C][Branch2][Ring1][S][C][N@@H1+1][Branch1][C][C][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][C][Ring1][Branch2][=C][Ring1][N][N][=C][Ring2][Ring1][O]
[C][=C][C][=C][Branch2][Ring1][=Branch2][C][NH2+1][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][=C][Ring2][Ring1][Branch2]
3.78187
0.348037
3.4108
0.677623
0.510955
10.080578
0.510072
[ 6, 14 ]
[ 6, 14 ]
C[NH2+]Cc1c[nH]nc1-c1ccc2cc(OC)ccc2c1
CCc1ccc(C[N@@H+](C)Cc2cn[nH]c2)nc1
CCc1ccc(C)nc1
COc1ccc2ccccc2c1
10.997737
COc1cccc(C[N@@H+]2Cc3cnn(C)c3[C@H](COCC3CC3)C2)c1
c1ccc(C[N@@H+]2Cc3cn[nH]c3[C@H](COCC3CC3)C2)cc1
[C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][N@@H1+1][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C@H1][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][C][Ring1][S][=C][Ring2][Ring1][#Branch1]
[C][=C][C][=C][Branch2][Ring1][=Branch2][C][N@@H1+1][C][C][C][=N][NH1][C][=Ring1][Branch1][C@H1][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch1]
4.332898
0.190601
1.5376
0.448197
0.829762
10.997737
0.624717
[ 6, 16 ]
[ 7, 16 ]
Cn1ncc2c1[C@H](COCC1CC1)C[NH2+]C2
COc1cccc(C[N@H+]2CCc3c(cnn3C)C2)c1
COc1cccc(C)c1
COCC1CC1
8.723549
CC1(C)[C@H](/C=C(\Cl)c2ccc(Cl)cc2)[C@@H]1C(=O)[O-]
C(=CC1CC1)c1ccccc1
[C][C][Branch1][C][C][C@H1][Branch1][P][/C][=C][Branch1][C][\Cl][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@@H1][Ring1][=C][C][=Branch1][C][=O][O-1]
[C][=Branch1][#Branch1][=C][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.669243
0.380216
2.9418
0.620181
0.85578
8.723549
0.340444
[ -1, -1 ]
[ 4, 14 ]
C[C@@H]1[C@H](C(=O)[O-])C1(C)C
CC1(C)C[C@H]1/C=C(\Cl)c1ccc(Cl)cc1
ClCc1ccc(Cl)cc1
O=C[O-]
10.613361
O=C(CCc1ccccc1)N1CC[C@H](O)[C@](O)(C[NH2+]C2CC[NH+](Cc3ccccc3)CC2)C1
O=C(CCc1ccccc1)N1CCCC(C[NH2+]C2CC[NH+](Cc3ccccc3)CC2)C1
[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@H1][Branch1][C][O][C@][Branch1][C][O][Branch2][Ring1][=Branch1][C][NH2+1][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][Ring2][Ring1][#Branch1]
[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Branch2][Ring1][=Branch1][C][NH2+1][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][Ring2][Ring1][Branch1]
4.543756
0.130355
-0.2456
0.229793
0.445221
10.613361
0.57667
[ 3, 16 ]
[ 9, 18 ]
O[C@H]1CCNC[C@@]1(O)C[NH2+]C1CC[NH+](Cc2ccccc2)CC1
[NH3+]C[C@]1(O)CN(C(=O)CCc2ccccc2)CC[C@@H]1O
O=CCCc1ccccc1
c1ccc(C[NH+]2CCCCC2)cc1
8.720297
O=C1CC[C@@H](C(=O)N2CCC(c3nc(Nc4ccccc4)cc(-c4ccncc4)n3)CC2)N1
O=C1CC[C@@H](C(=O)N2CCC(c3nc(Nc4ccccc4)cc(-c4ccncc4)n3)CC2)N1
[O][=C][C][C][C@@H1][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#C][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][=Branch2][N][Ring2][Ring1][S]
[O][=C][C][C][C@@H1][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#C][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][=Branch2][N][Ring2][Ring1][S]
3.039347
0.560186
3.2668
0.659987
0.629147
8.720297
0.340037
[ 4, 13 ]
[ 6, 13 ]
c1ccc(Nc2cc(-c3ccncc3)nc(C3CCNCC3)n2)cc1
O=C1CC[C@@H](C(=O)N2CCC(c3nccc(-c4ccncc4)n3)CC2)N1
O=C[C@@H]1CCC(=O)N1
Nc1ccccc1
11.015515
CN(CCOc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
O=C(NCCOc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
[C][N][Branch1][#C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C]
[O][=C][Branch1][=N][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C]
2.025578
0.849835
3.1529
0.646036
0.74496
11.015515
0.626939
[ 1, 18 ]
[ 1, 18 ]
CNC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
CN(CCOc1ccc(F)cc1)C(=O)Nc1ccccc1
CCOc1ccc(F)cc1
O=[SH](=O)N1CCCC1
7.29346
CC(C)Oc1c(Cl)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1[N+](=O)[O-]
O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccccc1
[C][C][Branch1][C][C][O][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring1][#Branch1][/C][=C][/C][=Branch1][C][=O][N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O][C][=C][Ring2][Ring1][Branch1][N+1][=Branch1][C][=O][O-1]
[O][=C][N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][/C][Ring1][N][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1]
2.535536
0.704132
3.4968
0.688157
0.357335
7.29346
0.161682
[ 8, 14 ]
[ 9, 24 ]
Cc1cc(Cl)c(OC(C)C)c([N+](=O)[O-])c1
CC(C)Oc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1Cl
O=C1CC(=O)N(c2ccccc2)N1
O=[NH+][O-]
8.898165
CCOCCC(=O)NCc1nc2cc(C(F)(F)F)ccc2n1C
c1ccc2[nH]cnc2c1
[C][C][O][C][C][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][Ring1][=N][C]
[C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2]
2.282182
0.77652
2.6349
0.582592
0.82909
8.898165
0.362271
[ -1, -1 ]
[ 8, 13 ]
Cn1cnc2cc(C(F)(F)F)ccc21
CCOCCC(=O)NCc1nc2ccccc2n1C
CCOCCC(=O)NC
FC(F)F
10.123708
NC(=O)c1ccnc(N2CCC[C@@H]2c2ccc(F)cc2)c1
c1ccc([C@H]2CCCN2c2ccccn2)cc1
[N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch2][Ring1][Ring1][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C]
[C][=C][C][=C][Branch1][S][C@H1][C][C][C][N][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][P]
2.552236
0.699361
2.6611
0.585801
0.942815
10.123708
0.515464
[ -1, -1 ]
[ 7, 12 ]
Fc1ccc([C@H]2CCCN2)cc1
NC(=O)c1ccnc(N2CCCC2)c1
NC(=O)c1ccncc1
Fc1ccccc1
7.343371
NC(=O)Cn1nnc(-c2nonc2N)n1
c1nonc1-c1nn[nH]n1
[N][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][=Branch2][C][=N][O][N][=C][Ring1][Branch1][N][=N][Ring1][O]
[C][=N][O][N][=C][Ring1][Branch1][C][N][=N][NH1][N][=Ring1][Branch1]
2.919562
0.594411
-2.2094
0
0.577827
7.343371
0.167921
[ -1, -1 ]
[ 3, 7 ]
Nc1nonc1-c1nn[nH]n1
NC(=O)Cn1ncnn1
CC(N)=O
Nc1cnon1
9.341416
O=C(CCc1ncc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1
O=C(CCc1ncc(-c2ccccc2)o1)N1CCc2ccccc2C1
[O][=C][Branch2][Ring1][#Branch1][C][C][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2]
[O][=C][Branch2][Ring1][Ring2][C][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2]
2.141237
0.81679
3.9982
0.749567
0.714472
9.341416
0.417677
[ 7, 15 ]
[ 7, 15 ]
O=C(CCc1ncco1)N1CCc2ccccc2C1
O=CCCc1ncc(-c2ccc(F)cc2)o1
Fc1ccccc1
c1ccc2c(c1)CCNC2
9.56229
O=C(Cc1cccc2ccccc12)NCCC1=CCCCC1
O=C(Cc1cccc2ccccc12)NCCC1=CCCCC1
[O][=C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1]
[O][=C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1]
2.02918
0.848806
4.389
0.797432
0.813916
9.56229
0.445286
[ 2, 15 ]
[ 2, 15 ]
CC(=O)NCCC1=CCCCC1
CCNC(=O)Cc1cccc2ccccc12
c1ccc2ccccc2c1
C1=CCCCC1
8.19025
CSc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)C(C)C
O=S(=O)(Nc1ccccc1)c1ccccc1
[C][S][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring1][P][N][C][=Branch1][C][=O][C][Branch1][C][C][C]
[O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.111488
0.825289
4.4572
0.805785
0.704274
8.19025
0.273781
[ 5, 18 ]
[ 8, 18 ]
CSc1ccc([SH](=O)=O)cc1NC(=O)C(C)C
CSc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1
Nc1cccc(Cl)c1
CC(C)C(N)=O
10.237985
Cc1cc(C[C@@H]2C[N@@H+](Cc3ccc(-n4cccn4)cc3)C[C@H]2O)on1
c1cnn(-c2ccc(C[N@H+]3CC[C@H](Cc4ccno4)C3)cc2)c1
[C][C][C][=C][Branch2][Ring1][#C][C][C@@H1][C][N@@H1+1][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][C@H1][Ring1][P][O][O][N][=Ring2][Ring1][Branch2]
[C][C][=N][N][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N@H1+1][C][C][C@H1][Branch1][=Branch2][C][C][=C][C][=N][O][Ring1][Branch1][C][Ring1][O][C][=C][Ring2][Ring1][C][C][=Ring2][Ring1][#Branch1]
4.463018
0.153424
0.78702
0.356267
0.721056
10.237985
0.529748
[ 4, 8 ]
[ 4, 7 ]
O[C@H]1CC[N@@H+](Cc2ccc(-n3cccn3)cc2)C1
Cc1cc(C[C@@H]2C[NH2+]C[C@H]2O)on1
Cc1cc(C)on1
Cc1ccc(-n2cccn2)cc1
7.631867
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(OC)c(S(=O)(=O)N(C)C)c1
O=C(Nc1ccccc1)c1ccccc1
[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][=C]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.133006
0.819141
2.0016
0.505027
0.604055
7.631867
0.203983
[ 13, 23 ]
[ 13, 23 ]
COc1ccc(C(N)=O)cc1S(=O)(=O)N(C)C
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(OC)cc1
COC(=O)c1ccc(OC)c(OC)c1
CN(C)[SH](=O)=O
7.746455
COC(=O)CCCn1nc2cc(C)c(C)cc2n1
c1ccc2n[nH]nc2c1
[C][O][C][=Branch1][C][=O][C][C][C][N][N][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][C][Ring1][Branch2][=N][Ring1][O]
[C][C][=C][C][=N][NH1][N][=C][Ring1][Branch1][C][=Ring1][=Branch2]
2.346852
0.758042
2.00134
0.504995
0.775321
7.746455
0.218307
[ -1, -1 ]
[ 3, 6 ]
CCCn1nc2cc(C)c(C)cc2n1
CCCC(=O)OC
COC=O
Cc1cc2n[nH]nc2cc1C
7.674433
CO[C@H]1CC[C@H](C(=O)N2CCc3nc([C@H]4CCCC[N@H+]4C)ncc3C2)CC1
O=C(C1CCCCC1)N1CCc2nc([C@H]3CCCC[NH2+]3)ncc2C1
[C][O][C@H1][C][C][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][#Branch2][C@H1][C][C][C][C][N@H1+1][Ring1][=Branch1][C][=N][C][=C][Ring1][=N][C][Ring1][P][C][C][Ring2][Ring1][=Branch2]
[O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][=N][C][Branch1][=Branch2][C@H1][C][C][C][C][NH2+1][Ring1][=Branch1][=N][C][=C][Ring1][N][C][Ring1][S]
4.265145
0.209959
1.3062
0.419855
0.867846
7.674433
0.209304
[ 5, 13 ]
[ 5, 13 ]
C[N@@H+]1CCCC[C@@H]1c1ncc2c(n1)CCN(C=O)C2
CO[C@H]1CC[C@H](C(=O)N2CCc3ncncc3C2)CC1
COC1CCCCC1
C[NH+]1CCCCC1
8.999435
COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OCc1ccc(Cl)cc1
O=S(=O)(N/N=C/c1cccc(OCc2ccccc2)c1)c1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring1][Ring1][/C][=N][/N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
[O][=S][=Branch1][C][=O][Branch2][Ring1][Branch2][N][/N][=C][/C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.024869
0.850037
4.24
0.779183
0.428029
8.999435
0.374929
[ 6, 19 ]
[ 7, 19 ]
COc1ccc(C=N)cc1OCc1ccc(Cl)cc1
COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1
NS(=O)(=O)c1ccccc1
OCc1ccc(Cl)cc1
6.969809
Cc1cc(C)c2c(C)c(C(=O)Nc3nonc3C)oc2c1
O=C(Nc1cnon1)c1cc2ccccc2o1
[C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=N][O][N][=C][Ring1][Branch1][C][O][C][Ring1][#C][=C][Ring2][Ring1][Ring2]
[O][=C][Branch1][=Branch2][N][C][C][=N][O][N][=Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2]
2.579347
0.691615
3.30178
0.664271
0.780858
6.969809
0.121226
[ -1, -1 ]
[ 8, 11 ]
Cc1nonc1NC=O
Cc1cc(C)c2c(C)c(C(N)=O)oc2c1
Cc1cc(C)c2c(C)coc2c1
Cc1cnon1
8.531321
CCOC(=O)Cn1nc(C)c2cc(C)cnc21
c1cnc2[nH]ncc2c1
[C][C][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][=C][C][Branch1][C][C][=C][N][=C][Ring1][#Branch1][Ring1][O]
[C][=C][N][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2]
2.200629
0.79982
1.61124
0.457216
0.755653
8.531321
0.316415
[ -1, -1 ]
[ 2, 5 ]
Cc1cnc2c(c1)c(C)nn2CC=O
CCOC(C)=O
CCO
Cc1cnc2[nH]nc(C)c2c1
8.170795
C[C@@H]1CN(C(=O)c2ccnn2CC(F)F)[C@H](c2ccccc2)CO1
O=C(c1ccn[nH]1)N1CCOC[C@H]1c1ccccc1
[C][C@@H1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][C][Branch1][C][F][F][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][Ring2][Ring1][#Branch1]
[O][=C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][N][C][C][O][C][C@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.46509
0.438546
2.7504
0.596739
0.863106
8.170795
0.271349
[ 3, 15 ]
[ 3, 15 ]
C[C@@H]1CN[C@H](c2ccccc2)CO1
C[C@@H]1CN(C(=O)c2ccnn2CC(F)F)CCO1
O=Cc1ccnn1CC(F)F
c1ccccc1
10.684118
CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1/[NH+]=C\N(C)C
c1ccc2[nH]ccc2c1
[C][C][O][C][=Branch1][C][=O][C][NH1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][=Ring1][=N][/NH1+1][=C][\N][Branch1][C][C][C]
[C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2]
3.244922
0.501451
0.6638
0.341175
0.464497
10.684118
0.585515
[ -1, -1 ]
[ 4, 17 ]
COc1cc2[nH]cc(/[NH+]=C\N(C)C)c2cc1OC
CCOC(=O)c1cc2cc(OC)c(OC)cc2[nH]1
CCOC=O
CN(C)C=[NH2+]
7.445485
CC(C)c1nc2n(n1)C[C@@H](NC(=O)N1CC(C)(C)OC(C)(C)C1)CC2
O=C(N[C@H]1CCc2ncnn2C1)N1CCOCC1
[C][C][Branch1][C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C@@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2]
[O][=C][Branch1][#C][N][C@H1][C][C][C][=N][C][=N][N][Ring1][Branch1][C][Ring1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1]
3.711204
0.368227
2.3153
0.543448
0.889245
7.445485
0.180686
[ -1, -1 ]
[ 9, 12 ]
CC1(C)CN(C(N)=O)CC(C)(C)O1
CC(C)c1nc2n(n1)C[C@@H](NC=O)CC2
CC(C)c1nc2n(n1)CCCC2
CC1(C)CNCC(C)(C)O1
6.311796
CS(=O)(=O)N(CC(=O)Nc1ccc(CC(=O)N2CCCC2)cc1)C1CCCCC1
O=C(CNC1CCCCC1)Nc1ccc(CC(=O)N2CCCC2)cc1
[C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][C][C][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][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C]
2.236585
0.789547
2.3843
0.551899
0.732333
6.311796
0.038975
[ 5, 22 ]
[ 4, 12 ]
CC(=O)Nc1ccc(CC(=O)N2CCCC2)cc1
CS(=O)(=O)N(CC(=O)Nc1ccccc1)C1CCCCC1
CS(=O)(=O)NC1CCCCC1
CC(=O)N1CCCC1
6.173411
CC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1
O=C(NC1CCNCC1)C1CCN(S(=O)(=O)c2ccccc2)CC1
[C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][N]
[O][=C][Branch1][#Branch2][N][C][C][C][N][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]
2.286508
0.775283
2.2332
0.533393
0.745232
6.173411
0.021676
[ 7, 16 ]
[ 9, 16 ]
O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCCCC1
CC(=O)N1CCC(NC(=O)C2CCN([SH](=O)=O)CC2)CC1
CC(=O)N1CCC(NC=O)CC1
FC(F)(F)c1ccccc1
10.583812
CCn1cc([C@H](O)C[NH+](C)C)c2ccccc21
c1ccc2[nH]ccc2c1
[C][C][N][C][=C][Branch1][O][C@H1][Branch1][C][O][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C]
[C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2]
3.745415
0.358453
0.8391
0.362645
0.804988
10.583812
0.572977
[ -1, -1 ]
[ 4, 7 ]
C[NH+](C)CCO
CCn1cc([C@@H](C)O)c2ccccc21
CCn1ccc2ccccc21
C[NH2+]C
9.465487
O=C1NC(=O)N(c2cccnc2)C(=O)/C1=C\c1cn(Cc2ccccc2)c2ccccc12
O=C1NC(=O)N(c2cccnc2)C(=O)/C1=C\c1cn(Cc2ccccc2)c2ccccc12
[O][=C][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][/C][Ring1][=C][=C][\C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1]
[O][=C][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][/C][Ring1][=C][=C][\C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1]
2.36152
0.753852
3.751
0.719291
0.401027
9.465487
0.433186
[ 5, 15 ]
[ 5, 15 ]
O=C1NC(=O)C(=Cc2cn(Cc3ccccc3)c3ccccc23)C(=O)N1
C=C1C(=O)NC(=O)N(c2cccnc2)C1=O
c1ccncc1
c1ccc(Cn2ccc3ccccc32)cc1
8.816891
CCc1ccc(C[N@@H+]2CC[C@@H](CNC(=O)c3ccc(C)nc3)C2)nc1
O=C(NC[C@@H]1CC[N@@H+](Cc2ccccn2)C1)c1cccnc1
[C][C][C][=C][C][=C][Branch2][Ring1][=N][C][N@@H1+1][C][C][C@@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][Ring1][S][N][=C][Ring2][Ring1][#Branch1]
[O][=C][Branch2][Ring1][Branch1][N][C][C@@H1][C][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][C][=C][C][=C][N][=C][Ring1][=Branch1]
4.061025
0.268279
1.18222
0.40467
0.830907
8.816891
0.352111
[ 5, 14 ]
[ 6, 11 ]
Cc1ccc(C(=O)NC[C@@H]2CC[NH2+]C2)cn1
CCc1ccc(C[N@@H+]2CC[C@@H](C)C2)nc1
CCc1ccc(C)nc1
Cc1ccc(C(N)=O)cn1
10.76351
Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@@H]([NH2+]CC1(O)CCCCC1)C2
O=C(c1n[nH]c2c1C[C@H]([NH2+]CC1CCCCC1)CC2)N1CCc2ccccc2C1
[C][N][N][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring1][P][C][C][C@@H1][Branch1][=C][NH2+1][C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][C][Ring1][#C]
[O][=C][Branch2][Ring1][#Branch2][C][=N][NH1][C][=C][Ring1][Branch1][C][C@H1][Branch1][O][NH2+1][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2]
3.809371
0.34018
1.7345
0.472313
0.786615
10.76351
0.595439
[ 5, 20 ]
[ 5, 20 ]
Cn1nc(C=O)c2c1CC[C@@H]([NH2+]CC1(O)CCCCC1)C2
Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CCCC2
c1ccc2c(c1)CCNC2
[NH3+]CC1(O)CCCCC1
6.111656
CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O
O=C(CNc1ccccc1)NCc1ccccc1
[C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][N][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=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]
3.009683
0.568662
2.90712
0.615933
0.491023
6.111656
0.013957
[ 9, 19 ]
[ 16, 20 ]
CC(=O)c1cccc(N(CC=O)S(C)(=O)=O)c1
CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CNS(C)(=O)=O
CCNC(=O)[C@H](CC)NCc1ccccc1C
CC(=O)c1ccccc1
6.035756
Cc1cc(C(=O)Nc2ccc(F)cc2)ccc1N(C)S(=O)(=O)c1ccccc1
O=C(Nc1ccccc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1
[C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][S][N][Branch1][C][C][S][=Branch1][C][=O][=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][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S]
1.905278
0.884206
4.21152
0.775694
0.700069
6.035756
0.00447
[ 6, 18 ]
[ 5, 18 ]
Cc1cc(C=O)ccc1N(C)S(=O)(=O)c1ccccc1
CNc1ccc(C(=O)Nc2ccc(F)cc2)cc1C
Nc1ccc(F)cc1
O=[SH](=O)c1ccccc1
6.402668
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2C(=O)CC3(CCCC3)C2=O)CC1
O=C(CN1C(=O)CC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][=O][C][C][Ring2][Ring1][Ring2]
[O][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][=O][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C]
3.01568
0.566949
0.71048
0.346892
0.631243
6.402668
0.050334
[ 10, 17 ]
[ 10, 17 ]
O=C(CN1C(=O)CC2(CCCC2)C1=O)N1CCNCC1
CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
N#Cc1ccccc1[SH](=O)=O
O=C1CC2(CCCC2)C(=O)N1
7.554102
Cc1nnsc1C(=O)N1CC[NH+](CC(=O)c2cccs2)CC1
O=C(C[NH+]1CCN(C(=O)c2cnns2)CC1)c1cccs1
[C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][=N][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=C]
[O][=C][Branch2][Ring1][#Branch1][C][NH1+1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][N][=N][S][Ring1][Branch1][C][C][Ring1][=N][C][=C][C][=C][S][Ring1][Branch1]
3.765361
0.352754
0.13162
0.275994
0.805665
7.554102
0.194263
[ 7, 12 ]
[ 7, 11 ]
O=C(C[NH+]1CCNCC1)c1cccs1
Cc1nnsc1C(=O)N1CC[NH2+]CC1
Cc1nnsc1C=O
CC(=O)c1cccs1
7.892963
COC(=O)[C@@H](CC(C)C)NC(=O)COC(=O)c1ccc(Cn2cncn2)cc1
c1ccc(Cn2cncn2)cc1
[C][O][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][N]
[C][=C][C][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][N]
2.646215
0.67251
1.1871
0.405268
0.642093
7.892963
0.23662
[ 9, 15 ]
[ 8, 15 ]
NC(=O)COC(=O)c1ccc(Cn2cncn2)cc1
COC(=O)[C@@H](CC(C)C)NC(=O)COC=O
COC(=O)CCC(C)C
c1ccc(Cn2cncn2)cc1
10.885139
NC(=O)C1CC[NH+](Cc2nc(-c3cccs3)no2)CC1
c1csc(-c2noc(C[NH+]3CCCCC3)n2)c1
[N][C][=Branch1][C][=O][C][C][C][NH1+1][Branch2][Ring1][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][C][C][Ring1][P]
[C][=C][S][C][Branch2][Ring1][Ring1][C][=N][O][C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][=N][Ring1][N][=C][Ring1][P]
3.750768
0.356923
0.0783
0.269464
0.835532
10.885139
0.610642
[ -1, -1 ]
[ 2, 7 ]
c1csc(-c2noc(C[NH+]3CCCCC3)n2)c1
C[NH+]1CCC(C(N)=O)CC1
NC=O
c1csc(-c2ncon2)c1
8.792113
Cc1nn(C)c(C)c1-c1cc(C(=O)N[C@@H]2CCS(=O)(=O)C2)[nH]n1
O=C(N[C@@H]1CCS(=O)(=O)C1)c1cc(-c2cn[nH]c2)n[nH]1
[C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][NH1][N][=Ring1][#C]
[O][=C][Branch1][#C][N][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=N][NH1][Ring1][#Branch2]
3.14186
0.530897
0.34394
0.301999
0.839335
8.792113
0.349014
[ 7, 13 ]
[ 7, 13 ]
O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccn[nH]1
Cc1nn(C)c(C)c1-c1cc(C(N)=O)[nH]n1
Cc1cc(C)n(C)n1
O=S1(=O)CCCC1