Search is not available for this dataset
smiles
stringlengths 17
80
| scaffold_smiles
stringlengths 6
74
| selfies
stringlengths 70
336
| scaffold_selfies
stringlengths 26
283
| QED
float64 0.2
0.94
| DockingScore
float64 6.01
13.5
| sa
float64 1.5
6.51
| norm_sa
float64 0
1
| sol
float64 -2.31
6.12
| norm_sol
float64 0
1
| qed
float64 0.2
0.94
| dock
float64 6.01
13.5
| norm_dock
float64 0
0.93
| split_min
sequencelengths 2
2
| split_std
sequencelengths 2
2
| overlap_p1
stringlengths 0
63
| overlap_p2
stringlengths 0
60
| seperate_p1
stringlengths 0
33
| seperate_p2
stringlengths 0
34
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CN(CC[NH+]1CCCC1)S(=O)(=O)c1ccccc1C#N | O=S(=O)(NCC[NH+]1CCCC1)c1ccccc1 | [C][N][Branch1][#Branch2][C][C][NH1+1][C][C][C][C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N] | [O][=S][=Branch1][C][=O][Branch1][O][N][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.821706 | 9.818233 | 3.708887 | 0.36889 | -0.14252 | 0.242418 | 0.821706 | 9.818233 | 0.477279 | [
2,
11
] | [
1,
11
] | CNS(=O)(=O)c1ccccc1C#N | CN(CC[NH+]1CCCC1)[SH](=O)=O | CC[NH+]1CCCC1 | N#Cc1ccccc1 |
O=C1C[C@@H](C(=O)N2CCN(CC(F)(F)F)CC2)CN1Cc1cccnc1 | O=C1C[C@@H](C(=O)N2CCNCC2)CN1Cc1cccnc1 | [O][=C][C][C@@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O][C][N][Ring2][Ring1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | [O][=C][C][C@@H1][Branch1][=N][C][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1][C][N][Ring1][=N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | 0.797649 | 8.71152 | 2.800709 | 0.628369 | 1.1366 | 0.399083 | 0.797649 | 8.71152 | 0.33894 | [
3,
18
] | [
3,
9
] | O=CN1CCN(CC(F)(F)F)CC1 | O=C1C[C@@H](C(=O)N2CCNCC2)CN1Cc1cccnc1 | O=C1CCCN1Cc1cccnc1 | CC(F)(F)F |
[NH3+]CCc1ccc(OCc2cccnc2)cc1 | c1ccc(OCc2cccnc2)cc1 | [NH3+1][C][C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=C] | [C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=C] | 0.843172 | 9.269113 | 2.349711 | 0.757225 | 1.445 | 0.436855 | 0.843172 | 9.269113 | 0.408639 | [
-1,
-1
] | [
2,
7
] | c1ccc(OCc2cccnc2)cc1 | [NH3+]CCc1ccc(O)cc1 | CC[NH3+] | Cc1cccnc1 |
COc1ccc(C(=O)N2CCC[C@@H]2c2ncc(Cc3ccc(F)cc3)o2)cn1 | O=C(c1cccnc1)N1CCC[C@@H]1c1ncc(Cc2ccccc2)o1 | [C][O][C][=C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][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][=N][Ring2][Ring1][#Branch2] | [O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][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] | 0.672682 | 7.720034 | 2.948182 | 0.586234 | 3.7854 | 0.723504 | 0.672682 | 7.720034 | 0.215004 | [
5,
17
] | [
7,
16
] | Fc1ccc(Cc2cnc([C@H]3CCCN3)o2)cc1 | COc1ccc(C(=O)N2CCC[C@@H]2c2ncco2)cn1 | COc1ccc(C=O)cn1 | Cc1ccc(F)cc1 |
CC[C@@H](C)[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2[nH]1 | O=C(NCc1nc2ccccc2[nH]1)c1ccccc1 | [C][C][C@@H1][Branch1][C][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | [O][=C][Branch1][S][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.745915 | 7.873179 | 2.679836 | 0.662904 | 4.0801 | 0.759598 | 0.745915 | 7.873179 | 0.234147 | [
7,
13
] | [
5,
13
] | CC[C@@H](C)[C@@H](N)c1nc2ccccc2[nH]1 | CC[C@@H](C)CNC(=O)c1ccccc1 | O=Cc1ccccc1 | c1ccc2[nH]cnc2c1 |
O=C(C[NH+]1CCC(c2cncc(-n3ccnc3)n2)CC1)N1CCOCC1 | O=C(C[NH+]1CCC(c2cncc(-n3ccnc3)n2)CC1)N1CCOCC1 | [O][=C][Branch2][Ring1][=C][C][NH1+1][C][C][C][Branch2][Ring1][C][C][=C][N][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=N][Ring1][O][C][C][Ring1][P][N][C][C][O][C][C][Ring1][=Branch1] | [O][=C][Branch2][Ring1][=C][C][NH1+1][C][C][C][Branch2][Ring1][C][C][=C][N][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=N][Ring1][O][C][C][Ring1][P][N][C][C][O][C][C][Ring1][=Branch1] | 0.781764 | 8.768446 | 3.798843 | 0.343188 | -0.7166 | 0.172105 | 0.781764 | 8.768446 | 0.346056 | [
2,
6
] | [
2,
6
] | c1cn(-c2cncc(C3CC[NH2+]CC3)n2)cn1 | O=C(C[NH+]1CCCCC1)N1CCOCC1 | CC(=O)N1CCOCC1 | c1cnc(-n2ccnc2)cn1 |
CC(=O)NCCCCCc1nc2ccccc2n1Cc1cc(C)ccc1C | c1ccc(Cn2cnc3ccccc32)cc1 | [C][C][=Branch1][C][=O][N][C][C][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C] | [C][=C][C][=C][Branch1][#C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring1][S] | 0.596892 | 7.500159 | 2.097892 | 0.829174 | 4.55034 | 0.817193 | 0.596892 | 7.500159 | 0.18752 | [
8,
18
] | [
8,
18
] | Cc1ccc(C)c(Cn2cnc3ccccc32)c1 | CC(=O)NCCCCCc1nc2ccccc2n1C | CCCCCNC(C)=O | Cc1ccc(C)cc1 |
Cc1c(NC(=O)N2CC[C@]3(CCOC3)C2)cnn1-c1cccc(Cl)c1 | O=C(Nc1cnn(-c2ccccc2)c1)N1CC[C@]2(CCOC2)C1 | [C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][=Branch2][C][=N][N][Ring1][P][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | [O][=C][Branch2][Ring1][Ring1][N][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][C][C][C@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][=Branch2] | 0.891516 | 7.46465 | 3.550507 | 0.414141 | 3.47842 | 0.685905 | 0.891516 | 7.46465 | 0.183081 | [
2,
17
] | [
5,
17
] | Cc1c(NC=O)cnn1-c1cccc(Cl)c1 | Cc1[nH]ncc1NC(=O)N1CC[C@]2(CCOC2)C1 | C1C[C@]2(CCOC2)CN1 | Clc1ccccc1 |
COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(C)c3)C(=O)N2C2CCCC2)cc1 | O=C(C[C@@H]1C(=O)N(c2ccccc2)C(=O)N1C1CCCC1)Nc1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][C@@H1][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][=C][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][=N] | [O][=C][Branch2][Ring1][S][C][C@@H1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=N][C][C][C][C][C][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.712142 | 7.485231 | 2.702627 | 0.656392 | 4.11222 | 0.763532 | 0.712142 | 7.485231 | 0.185654 | [
5,
13
] | [
9,
13
] | Cc1cccc(N2C(=O)CN(C3CCCC3)C2=O)c1 | COc1ccc(NC(=O)C[C@@H]2C(=O)NC(=O)N2C2CCCC2)cc1 | COc1ccc(NC(C)=O)cc1 | Cc1ccccc1 |
O=C(c1ccc(-c2ccc(O)cn2)cc1)N1CCC[N@H+]2CCC[C@@H]2C1 | O=C(c1ccc(-c2ccccn2)cc1)N1CCC[N@H+]2CCC[C@@H]2C1 | [O][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=N][Ring1][#Branch1][C][=C][Ring1][=N][N][C][C][C][N@H1+1][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][#Branch2] | [O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][N][N][C][C][C][N@H1+1][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][#Branch2] | 0.868985 | 7.866011 | 4.049745 | 0.271501 | 1.3474 | 0.424901 | 0.868985 | 7.866011 | 0.233251 | [
5,
14
] | [
5,
14
] | O=C(c1ccccc1)N1CCC[N@H+]2CCC[C@@H]2C1 | O=Cc1ccc(-c2ccc(O)cn2)cc1 | Oc1cccnc1 | C1CNC[C@H]2CCC[N@@H+]2C1 |
CS(=O)(=O)Nc1ccc(N)cc1C(=O)[O-] | c1ccccc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1] | [C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.645628 | 8.123666 | 2.672959 | 0.664869 | -0.9962 | 0.13786 | 0.645628 | 8.123666 | 0.265458 | [
-1,
-1
] | [
4,
11
] | Nc1cccc(C(=O)[O-])c1 | CS(=O)(=O)Nc1ccc(N)cc1 | CS(N)(=O)=O | O=C[O-] |
COc1ccc(N2C[C@H](c3noc(-c4ccc5c(c4)OCO5)n3)CC2=O)cc1 | O=C1C[C@@H](c2noc(-c3ccc4c(c3)OCO4)n2)CN1c1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][C@H1][Branch2][Ring1][=Branch2][C][=N][O][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][Ring1][=C][C][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][#Branch2] | [O][=C][C][C@@H1][Branch2][Ring1][=Branch2][C][=N][O][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][Ring1][=C][C][N][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.688573 | 6.987625 | 2.781646 | 0.633815 | 2.9944 | 0.626623 | 0.688573 | 6.987625 | 0.123453 | [
5,
12
] | [
5,
12
] | ||||
CCCOc1c(OC)cccc1[C@H]1CC(O)=Nc2c1c(C)nn2-c1ccc(O)nn1 | C1=Nc2c(cnn2-c2cccnn2)[C@@H](c2ccccc2)C1 | [C][C][C][O][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][C@H1][C][C][Branch1][C][O][=N][C][=C][Ring1][#Branch1][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][N][=N][Ring1][#Branch1] | [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] | 0.639063 | 7.264893 | 3.506596 | 0.426687 | 3.59732 | 0.700468 | 0.639063 | 7.264893 | 0.158112 | [
11,
22
] | [
11,
22
] | Cc1nn(-c2ccc(O)nn2)c2c1CCC(O)=N2 | CCCOc1c(OC)cccc1[C@H]1CC(O)=Nc2[nH]nc(C)c21 | CCCOc1ccccc1OC | Oc1cccnn1 |
C=CCN(c1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)S(C)(=O)=O | O=C(c1ccccc1)N1CCN(c2ccccc2)CC1 | [C][=C][C][N][Branch2][Ring2][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | 0.678438 | 7.91885 | 2.196203 | 0.801085 | 2.7401 | 0.595477 | 0.678438 | 7.91885 | 0.239856 | [
3,
9
] | [
3,
9
] | O=C(c1ccccc1)N1CCN(c2ccc(F)cc2)CC1 | C=CCN(c1ccc(C=O)cc1)S(C)(=O)=O | C=CCNS(C)(=O)=O | Fc1ccc(N2CCNCC2)cc1 |
CCNc1ccc(C(=O)OCC)cc1NC(=O)Nc1ccc(F)cc1 | O=C(Nc1ccccc1)Nc1ccccc1 | [C][C][N][C][=C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][=C][Ring1][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.689414 | 6.392564 | 1.898775 | 0.886064 | 4.0782 | 0.759366 | 0.689414 | 6.392564 | 0.04907 | [
-1,
-1
] | [
6,
14
] | CCNc1ccccc1NC(=O)Nc1ccc(F)cc1 | CCNc1ccc(C(=O)OCC)cc1N | CCOC=O | O=CNc1ccc(F)cc1 |
O=[N+]([O-])c1ccc(Nc2nc3ccccc3[nH]2)cc1 | c1ccc(Nc2nc3ccccc3[nH]2)cc1 | [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring1][S] | [C][=C][C][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring1][S] | 0.554861 | 8.574115 | 1.932018 | 0.876566 | 3.2147 | 0.653605 | 0.554861 | 8.574115 | 0.321764 | [
-1,
-1
] | [
2,
7
] | c1ccc(Nc2nc3ccccc3[nH]2)cc1 | Nc1ccc([N+](=O)[O-])cc1 | O=[NH+][O-] | c1ccc2[nH]cnc2c1 |
COc1cccc(C(=O)N[C@@H]2CCC[N@H+](C3CC[NH+](C)CC3)C2)c1 | O=C(N[C@@H]1CCC[N@H+](C2CC[NH2+]CC2)C1)c1ccccc1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@@H1][C][C][C][N@H1+1][Branch1][N][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring1][=N][=C][Ring2][Ring1][=Branch1] | [O][=C][Branch2][Ring1][Ring2][N][C@@H1][C][C][C][N@H1+1][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.672235 | 9.397572 | 4.829213 | 0.048796 | -0.8506 | 0.155693 | 0.672235 | 9.397572 | 0.424696 | [
8,
14
] | [
9,
14
] | ||||
C#Cc1ccc(NC(=O)c2ccc(F)cc2)cc1 | O=C(Nc1ccccc1)c1ccccc1 | [C][#C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][S] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.801641 | 9.60582 | 1.672341 | 0.95076 | 3.0593 | 0.634572 | 0.801641 | 9.60582 | 0.450727 | [
-1,
-1
] | [
5,
8
] | NC(=O)c1ccc(F)cc1 | C#Cc1ccc(NC=O)cc1 | C#Cc1ccccc1 | Fc1ccccc1 |
COC(=O)[C@H](C(=O)Nc1ccccc1C)C1CCCCCC1 | O=C(CC1CCCCCC1)Nc1ccccc1 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][C][C][Ring1][#Branch1] | [O][=C][Branch1][O][C][C][C][C][C][C][C][C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.524088 | 9.227225 | 2.470933 | 0.722591 | 3.69312 | 0.712202 | 0.524088 | 9.227225 | 0.403403 | [
6,
14
] | [
6,
14
] | COC(=O)[C@H](C=O)C1CCCCCC1 | COC(=O)CC(=O)Nc1ccccc1C | Cc1ccccc1N | C1CCCCCC1 |
COC(=O)[C@@H]([NH2+]Cc1coc2ccccc12)[C@H](C)O | c1ccc2occc2c1 | [C][O][C][=Branch1][C][=O][C@@H1][Branch1][S][NH2+1][C][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@H1][Branch1][C][C][O] | [C][=C][C][=C][O][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2] | 0.767308 | 9.134569 | 4.001789 | 0.285203 | 0.4186 | 0.311143 | 0.767308 | 9.134569 | 0.391821 | [
-1,
-1
] | [
3,
5
] | C[C@H](O)C[NH2+]Cc1coc2ccccc12 | COC(=O)[C@@H]([NH3+])[C@H](C)O | COC=O | Cc1coc2ccccc12 |
Cc1occc1C(=O)NC[C@H]1CC[N@H+](Cc2ccccc2)C1 | O=C(NC[C@H]1CC[N@H+](Cc2ccccc2)C1)c1ccoc1 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C][N@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | [O][=C][Branch2][Ring1][Branch1][N][C][C@H1][C][C][N@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][C][=C][O][C][=Ring1][Branch1] | 0.877065 | 10.95527 | 4.001203 | 0.285371 | 1.42282 | 0.434139 | 0.877065 | 10.95527 | 0.619409 | [
5,
14
] | [
9,
13
] | c1ccc(C[NH+]2CCCC2)cc1 | Cc1occc1C(=O)NC[C@H]1CC[NH2+]C1 | CNC(=O)c1ccoc1C | Cc1ccccc1 |
COc1ccc([C@H]2Nc3c(Cl)cc(C(=O)[O-])cc3[C@@H]3C=CC[C@H]23)c(OC)c1 | C1=C[C@H]2c3ccccc3N[C@H](c3ccccc3)[C@H]2C1 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][C@H1][N][C][=C][Branch1][C][Cl][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C@@H1][C][=C][C][C@H1][Ring1][P][Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2] | [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] | 0.816145 | 11.706841 | 3.850582 | 0.328405 | 3.5472 | 0.69433 | 0.816145 | 11.706841 | 0.713355 | [
-1,
-1
] | [
5,
12
] | O=C([O-])c1cc(Cl)c2c(c1)[C@@H]1C=CC[C@@H]1CN2 | COc1ccc([C@H]2Nc3c(Cl)cccc3[C@@H]3C=CC[C@H]23)c(OC)c1 | COc1cccc(OC)c1 | O=C[O-] |
Cc1ccc(CC(=O)N2CCCC2)cc1 | O=C(Cc1ccccc1)N1CCCC1 | [C][C][=C][C][=C][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C] | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1] | 0.720972 | 10.134258 | 1.49692 | 1 | 2.15992 | 0.524417 | 0.720972 | 10.134258 | 0.516782 | [
-1,
-1
] | [
4,
7
] | CC(=O)N1CCCC1 | Cc1ccc(CC=O)cc1 | Cc1ccccc1 | C1CCNC1 |
COC[C@@H]1Cc2c(ncn2C)CN1C(=O)Cc1ccccc1F | O=C(Cc1ccccc1)N1CCc2[nH]cnc2C1 | [C][O][C][C@@H1][C][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][NH1][C][=N][C][=Ring1][Branch1][C][Ring1][=Branch2] | 0.862229 | 8.772856 | 3.203396 | 0.513315 | 1.7016 | 0.468283 | 0.862229 | 8.772856 | 0.346607 | [
-1,
-1
] | [
2,
12
] | Cn1cnc2c1CCN(C(=O)Cc1ccccc1F)C2 | COC[C@@H]1Cc2c(ncn2C)CN1 | COC | O=CCc1ccccc1F |
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H]2c3ccccc3[C@@H]1[C@@]2(C#N)C(=O)OC | C1=C[C@H]2C[C@@H](C1)c1ccccc12 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][S][C@@][Ring1][=Branch2][Branch1][Ring1][C][#N][C][=Branch1][C][=O][O][C] | [C][=C][C@H1][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | 0.623613 | 6.510278 | 4.701841 | 0.085188 | 1.33828 | 0.423784 | 0.623613 | 6.510278 | 0.063785 | [
-1,
-1
] | [
7,
22
] | ||||
OC[C@@H]1CCCN(c2cc(-c3ccccc3F)nc3ccnn23)C1 | c1ccc(-c2cc(N3CCCCC3)n3nccc3n2)cc1 | [O][C][C@@H1][C][C][C][N][Branch2][Ring1][=Branch2][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][C][=C][C][=N][N][Ring1][S][Ring1][Branch1][C][Ring2][Ring1][=Branch1] | [C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][N][N][=C][C][=C][Ring1][Branch1][N][=Ring1][#C][C][=C][Ring2][Ring1][Branch1] | 0.803996 | 10.279202 | 2.90892 | 0.597451 | 2.7441 | 0.595967 | 0.803996 | 10.279202 | 0.5349 | [
6,
9
] | [
6,
9
] | Fc1ccccc1-c1ccn2nccc2n1 | OC[C@@H]1CCCN(c2ccnc3ccnn23)C1 | OC[C@@H]1CCCNC1 | Fc1ccccc1 |
Cc1nc(C[NH+]2CCC(c3nc(-c4ccccc4)no3)CC2)co1 | c1ccc(-c2noc(C3CC[NH+](Cc4cocn4)CC3)n2)cc1 | [C][C][=N][C][Branch2][Ring1][=C][C][NH1+1][C][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][C][Ring1][P][=C][O][Ring2][Ring1][#Branch1] | [C][=C][C][=C][Branch2][Ring1][=N][C][=N][O][C][Branch2][Ring1][Ring1][C][C][C][NH1+1][Branch1][=Branch2][C][C][=C][O][C][=N][Ring1][Branch1][C][C][Ring1][N][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | 0.794349 | 8.322276 | 3.56066 | 0.41124 | 1.99552 | 0.504282 | 0.794349 | 8.322276 | 0.290285 | [
3,
11
] | [
4,
8
] | c1ccc(-c2noc(C3CC[NH2+]CC3)n2)cc1 | Cc1nc(C[NH+]2CCCCC2)co1 | Cc1coc(C)n1 | c1ccc(-c2ncon2)cc1 |
Cc1c(C(=O)N2CCC(c3nc4cnccn4c3NC(C)(C)C)CC2)c2ccccc2n1C | O=C(c1c[nH]c2ccccc12)N1CCC(c2cn3ccncc3n2)CC1 | [C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch1][C][N][=C][C][=N][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][N][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][#C][C] | [O][=C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][Branch1][=C][C][=C][N][C][=C][N][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][C][Ring1][#C] | 0.494739 | 7.558493 | 2.891471 | 0.602437 | 4.75962 | 0.842825 | 0.494739 | 7.558493 | 0.194812 | [
4,
8
] | [
2,
8
] | CC(C)(C)Nc1c(C2CCN(C=O)CC2)nc2cnccn12 | Cc1c(C(=O)N2CCCCC2)c2ccccc2n1C | Cc1cc2ccccc2n1C | CC(C)(C)Nc1cnc2cnccn12 |
CN(C(=O)c1cccc2ccccc12)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1 | O=C(N[C@H]1C[C@H]2CCC[C@H]2C1)c1cccc2ccccc12 | [C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C@H1][C][C@H1][C][C@@H1][Branch1][C][O][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch2] | [O][=C][Branch1][=C][N][C@H1][C][C@H1][C][C][C][C@H1][Ring1][Branch1][C][Ring1][Branch2][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | 0.922662 | 7.867976 | 3.465702 | 0.438371 | 3.4613 | 0.683809 | 0.922662 | 7.867976 | 0.233497 | [
-1,
-1
] | [
3,
13
] | CN(C=O)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1 | CNC(=O)c1cccc2ccccc12 | c1ccc2ccccc2c1 | O[C@H]1C[C@H]2CCC[C@H]2C1 |
CC(C)CC[C@]1(C)NC(=O)N(CC(=O)N2CCN(S(C)(=O)=O)CC2)C1=O | O=C(CN1C(=O)CNC1=O)N1CCNCC1 | [C][C][Branch1][C][C][C][C][C@][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][=O] | [O][=C][Branch1][=N][C][N][C][=Branch1][C][=O][C][N][C][Ring1][=Branch1][=O][N][C][C][N][C][C][Ring1][=Branch1] | 0.63629 | 9.010264 | 2.922291 | 0.593631 | -0.1631 | 0.239897 | 0.63629 | 9.010264 | 0.376283 | [
-1,
-1
] | [
10,
17
] | CC(=O)N1CCN(S(C)(=O)=O)CC1 | CC(C)CC[C@]1(C)NC(=O)N(CC(=O)N2CCNCC2)C1=O | CC(C)CC[C@]1(C)NC(=O)NC1=O | C[SH](=O)=O |
CSCCN(C)c1nc(C)nc2ccsc12 | c1ncc2sccc2n1 | [C][S][C][C][N][Branch1][C][C][C][=N][C][Branch1][C][C][=N][C][C][=C][S][C][Ring1][#Branch2][=Ring1][Branch1] | [C][=N][C][=C][S][C][=C][C][Ring1][Branch1][=N][Ring1][=Branch2] | 0.83762 | 8.386615 | 2.919392 | 0.59446 | 2.79892 | 0.602681 | 0.83762 | 8.386615 | 0.298327 | [
-1,
-1
] | [
2,
5
] | Cc1nc(N(C)C)c2sccc2n1 | CNCCSC | CSC | Cc1ncc2sccc2n1 |
COc1ccc(N2/C(=[NH+]/C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 | [NH+]=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][N][/C][=Branch1][=Branch2][=NH1+1][/C][=Branch1][C][=O][C][C][#N][S][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | [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][Ring1][=Branch1] | 0.754009 | 7.468523 | 4.180552 | 0.234128 | -0.70912 | 0.173022 | 0.754009 | 7.468523 | 0.183565 | [
5,
7
] | [
5,
7
] | ||||
CC1=NN(c2ccc(C)cc2C)C(=O)/C1=C\Nc1ccc(C)c(C)c1 | O=C1/C(=C\Nc2ccccc2)C=NN1c1ccccc1 | [C][C][=N][N][Branch1][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][/C][Ring1][=C][=C][\N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2] | [O][=C][/C][=Branch1][O][=C][\N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.831801 | 8.481385 | 2.325554 | 0.764128 | 4.63878 | 0.828025 | 0.831801 | 8.481385 | 0.310173 | [
3,
15
] | [
3,
15
] | CC1=NNC(=O)/C1=C\Nc1ccc(C)c(C)c1 | C=C1C(=O)N(c2ccc(C)cc2C)N=C1C | Cc1cccc(C)c1 | Cc1ccc(N)cc1C |
CCOC(=O)n1c(S[C@H]2CCS(=O)(=O)C2)nc2ccccc21 | O=S1(=O)CC[C@H](Sc2nc3ccccc3[nH]2)C1 | [C][C][O][C][=Branch1][C][=O][N][C][Branch1][#C][S][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P] | [O][=S][=Branch1][C][=O][C][C][C@H1][Branch1][#C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][S] | 0.853121 | 8.286861 | 3.086495 | 0.546716 | 2.3201 | 0.544036 | 0.853121 | 8.286861 | 0.285858 | [
-1,
-1
] | [
4,
7
] | O=S1(=O)CC[C@H](Sc2nc3ccccc3[nH]2)C1 | CCOC(=O)n1c(S)nc2ccccc21 | CCOC=O | O=S1(=O)CCCC1 |
O=C1S/C(=C/c2ccc(N3CCOCC3)o2)C(=O)N1Cc1ccccc1F | O=C1S/C(=C/c2ccc(N3CCOCC3)o2)C(=O)N1Cc1ccccc1 | [O][=C][S][/C][=Branch2][Ring1][Ring1][=C][/C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][O][Ring1][O][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | [O][=C][S][/C][=Branch2][Ring1][Ring1][=C][/C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][O][Ring1][O][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.747467 | 8.969817 | 2.48084 | 0.71976 | 3.4918 | 0.687544 | 0.747467 | 8.969817 | 0.371227 | [
3,
18
] | [
4,
18
] | C=C1SC(=O)N(Cc2ccccc2F)C1=O | O=C1NC(=O)/C(=C\c2ccc(N3CCOCC3)o2)S1 | c1coc(N2CCOCC2)c1 | Cc1ccccc1F |
O=C(NCCCc1nc2cc(F)ccc2[nH]1)[C@H](O)c1cccc(F)c1 | O=C(Cc1ccccc1)NCCCc1nc2ccccc2[nH]1 | [O][=C][Branch2][Ring1][Branch1][N][C][C][C][C][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | 0.601131 | 10.766405 | 2.749184 | 0.64309 | 2.6235 | 0.581196 | 0.601131 | 10.766405 | 0.595801 | [
3,
17
] | [
5,
17
] | ||||
CCOc1ccc(NC(=O)CN(C)C(=O)CSCc2c(C)noc2C)cc1OCC | O=C(CSCc1cnoc1)NCC(=O)Nc1ccccc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][Branch2][O][C][C] | [O][=C][Branch1][O][C][S][C][C][C][=N][O][C][=Ring1][Branch1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.577877 | 7.633185 | 2.393186 | 0.744804 | 3.41914 | 0.678645 | 0.577877 | 7.633185 | 0.204148 | [
6,
14
] | [
6,
14
] | Cc1noc(C)c1CSCC(=O)N(C)CC(N)=O | CCOc1ccc(NC(=O)CN(C)C=O)cc1OCC | CCOc1ccccc1OCC | CSCc1c(C)noc1C |
CCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)c(Br)cc1OCC(=O)[O-] | O=C1N/C(=C/c2ccccc2)C(=O)N1c1ccccc1 | [C][C][O][C][=C][C][Branch2][Ring1][#Branch2][/C][=C][/N][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=N][=O][=C][Branch1][C][Br][C][=C][Ring2][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O-1] | [O][=C][N][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.468366 | 6.813148 | 2.788836 | 0.631761 | 2.7272 | 0.593897 | 0.468366 | 6.813148 | 0.101644 | [
5,
11
] | [
6,
24
] | CCOc1cc(C)c(Br)cc1OCC(=O)[O-] | CCOc1ccc(Br)c(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)c1 | O=C1CNC(=O)N1c1ccc(Cl)cc1 | O=C([O-])CO |
COc1cccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2C)c1 | O=C(Nc1ccccc1)c1cccc(NS(=O)(=O)c2ccccc2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring1][P][C][=C][Ring2][Ring1][O] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S] | 0.632147 | 7.965351 | 1.833101 | 0.904828 | 4.36514 | 0.79451 | 0.632147 | 7.965351 | 0.245669 | [
6,
18
] | [
7,
15
] | Cc1ccc(S(=O)(=O)Nc2cccc(C=O)c2C)cc1 | COc1cccc(NC(=O)c2cccc(N)c2C)c1 | COc1cccc(N)c1 | Cc1ccc([SH](=O)=O)cc1 |
Cc1ccc(C)c(S(=O)(=O)N2C[C@@H]3[C@@H](C2)OCC[N@@H+]3C)c1 | O=S(=O)(c1ccccc1)N1C[C@H]2[NH2+]CCO[C@@H]2C1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][O][C][C][N@@H1+1][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@H1][NH2+1][C][C][O][C@@H1][Ring1][=Branch1][C][Ring1][=Branch2] | 0.807808 | 8.31345 | 4.407895 | 0.169173 | -0.41016 | 0.209638 | 0.807808 | 8.31345 | 0.289181 | [
-1,
-1
] | [
6,
9
] | C[N@H+]1CCO[C@@H]2CN([SH](=O)=O)C[C@H]21 | Cc1ccc(C)c([SH](=O)=O)c1 | Cc1ccc(C)cc1 | C[N@H+]1CCO[C@@H]2CNC[C@H]21 |
CCOc1ccc(C(=O)n2nc(C)c(Sc3ccc(F)cc3)c2C)cc1 | O=C(c1ccccc1)n1cc(Sc2ccccc2)cn1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][N][=C][Branch1][C][C][C][Branch1][=N][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][=C][C][C][=C][Ring2][Ring1][#Branch1] | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][N] | 0.642167 | 9.110658 | 2.252276 | 0.785064 | 4.87744 | 0.857255 | 0.642167 | 9.110658 | 0.388832 | [
6,
13
] | [
8,
13
] | Cc1n[nH]c(C)c1Sc1ccc(F)cc1 | CCOc1ccc(C(=O)n2nc(C)cc2C)cc1 | CCOc1ccc(C=O)cc1 | Fc1ccc(S)cc1 |
Cc1nonc1CN1C(=O)N(CCc2ccccc2)C2(CC[NH2+]CC2)C1=O | O=C1N(Cc2cnon2)C(=O)C2(CC[NH2+]CC2)N1CCc1ccccc1 | [C][C][=N][O][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Branch2][C][C][NH2+1][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O] | [O][=C][N][Branch1][=Branch2][C][C][C][=N][O][N][=Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][NH2+1][C][C][Ring1][=Branch1][N][Ring1][P][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.772584 | 6.117465 | 3.876389 | 0.321032 | 0.48092 | 0.318776 | 0.772584 | 6.117465 | 0.014683 | [
5,
12
] | [
6,
10
] | O=C1NC(=O)C2(CC[NH2+]CC2)N1CCc1ccccc1 | Cc1nonc1CN1C(=O)NC2(CC[NH2+]CC2)C1=O | Cc1nonc1C | CCc1ccccc1 |
CCOc1cc(C[NH2+]CCCO)ccc1OCC(=O)[O-] | c1ccccc1 | [C][C][O][C][=C][C][Branch1][#Branch1][C][NH2+1][C][C][C][O][=C][C][=C][Ring1][N][O][C][C][=Branch1][C][=O][O-1] | [C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.518206 | 7.494685 | 3.543764 | 0.416067 | -1.3402 | 0.095728 | 0.518206 | 7.494685 | 0.186836 | [
-1,
-1
] | [
5,
14
] | CCOc1ccccc1OCC(=O)[O-] | CCOc1cccc(C[NH2+]CCCO)c1 | C[NH2+]CCCO | O=C([O-])CO |
C[C@H](O)C(C)(C)S(=O)(=O)CCCc1ccccc1 | c1ccccc1 | [C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | [C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.86184 | 9.42936 | 2.711779 | 0.653777 | 2.1934 | 0.528518 | 0.86184 | 9.42936 | 0.42867 | [
5,
11
] | [
5,
9
] | O=[SH](=O)CCCc1ccccc1 | C[C@H](O)C(C)(C)S(C)(=O)=O | CC(C)[C@H](C)O | CCc1ccccc1 |
O=C(NC[C@H](c1ccc(Cl)cc1)[NH+]1CCOCC1)c1cccc2ccccc12 | O=C(NC[C@H](c1ccccc1)[NH+]1CCOCC1)c1cccc2ccccc12 | [O][=C][Branch2][Ring1][=Branch2][N][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | [O][=C][Branch2][Ring1][=Branch1][N][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | 0.697232 | 7.73081 | 3.505253 | 0.427071 | 2.8794 | 0.612538 | 0.697232 | 7.73081 | 0.216351 | [
1,
11
] | [
1,
11
] | NC[C@H](c1ccc(Cl)cc1)[NH+]1CCOCC1 | O=C(NCCc1ccc(Cl)cc1)c1cccc2ccccc12 | O=Cc1cccc2ccccc12 | C1COCC[NH2+]1 |
Cc1ccccc1CC(=O)N1C[C@@H]2Cc3nnc(C(=O)NCc4ccccc4)n3C[C@@H]2C1 | O=C(NCc1ccccc1)c1nnc2n1C[C@@H]1CN(C(=O)Cc3ccccc3)C[C@@H]1C2 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][=N][N][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C][C][C@@H1][Ring2][Ring1][Ring1][C][Ring2][Ring1][=Branch1] | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][N][Ring1][Branch1][C][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=C][C][Ring2][Ring1][C] | 0.675449 | 6.339607 | 3.372924 | 0.464879 | 2.38992 | 0.552588 | 0.675449 | 6.339607 | 0.042451 | [
6,
20
] | [
9,
17
] | O=C(NCc1ccccc1)c1nnc2n1C[C@@H]1CNC[C@@H]1C2 | Cc1ccccc1CC(=O)N1C[C@@H]2Cc3nncn3C[C@@H]2C1 | Cc1ccccc1CC=O | O=CNCc1ccccc1 |
CN(Cc1ccccc1)C(=O)c1cc2n(n1)CCN(Cc1c(F)cccc1Cl)C2=O | O=C(NCc1ccccc1)c1cc2n(n1)CCN(Cc1ccccc1)C2=O | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][Ring1][S][=O] | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=O] | 0.625947 | 9.125556 | 2.446804 | 0.729485 | 3.6038 | 0.701262 | 0.625947 | 9.125556 | 0.390694 | [
8,
19
] | [
10,
18
] | ||||
CO/C(O)=N/S(=O)(=O)[N+]1(C)CCCCC1 | C1CC[NH2+]CC1 | [C][O][/C][Branch1][C][O][=N][/S][=Branch1][C][=O][=Branch1][C][=O][N+1][Branch1][C][C][C][C][C][C][C][Ring1][#Branch1] | [C][C][C][NH2+1][C][C][Ring1][=Branch1] | 0.428878 | 8.055785 | 3.846852 | 0.329471 | 0.4221 | 0.311572 | 0.428878 | 8.055785 | 0.256973 | [
-1,
-1
] | [
4,
7
] | C[N+]1([SH](=O)=O)CCCCC1 | CO/C(O)=N/[SH](=O)=O | COC(=N)O | C[NH+]1CCCCC1 |
C[C@@H](NC(=O)N1CCC(Cn2ccnn2)CC1)[C@@H]1CCCOC1 | O=C(NC[C@@H]1CCCOC1)N1CCC(Cn2ccnn2)CC1 | [C][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][N][C][=C][N][=N][Ring1][Branch1][C][C][Ring1][N][C@@H1][C][C][C][O][C][Ring1][=Branch1] | [O][=C][Branch1][O][N][C][C@@H1][C][C][C][O][C][Ring1][=Branch1][N][C][C][C][Branch1][=Branch2][C][N][C][=C][N][=N][Ring1][Branch1][C][C][Ring1][N] | 0.912341 | 11.043464 | 3.452079 | 0.442263 | 1.5148 | 0.445404 | 0.912341 | 11.043464 | 0.630433 | [
1,
8
] | [
1,
9
] | NC(=O)N1CCC(Cn2ccnn2)CC1 | CC1CCN(C(=O)N[C@H](C)[C@@H]2CCCOC2)CC1 | CC[C@@H]1CCCOC1 | c1c[nH]nn1 |
Cc1noc(-c2cn(C3CCN(C(=O)c4cccc5[nH]ccc45)CC3)nn2)n1 | O=C(c1cccc2[nH]ccc12)N1CCC(n2cc(-c3ncno3)nn2)CC1 | [C][C][=N][O][C][Branch2][Ring2][Branch2][C][=C][N][Branch2][Ring1][=N][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][P][N][=N][Ring2][Ring1][=Branch1][=N][Ring2][Ring1][O] | [O][=C][Branch1][=C][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][N][C][C][C][Branch1][P][N][C][=C][Branch1][Branch2][C][=N][C][=N][O][Ring1][Branch1][N][=N][Ring1][#Branch2][C][C][Ring1][S] | 0.588189 | 9.489682 | 2.696745 | 0.658073 | 2.59512 | 0.57772 | 0.588189 | 9.489682 | 0.43621 | [
7,
11
] | [
7,
13
] | O=C(c1cccc2[nH]ccc12)N1CCCCC1 | Cc1noc(-c2cn(C3CCN(C=O)CC3)nn2)n1 | Cc1noc(-c2c[nH]nn2)n1 | c1ccc2[nH]ccc2c1 |
CC(C)N1C[C@]2(CC[N@@H+](Cc3ccccn3)C2)Oc2ccccc2S1(=O)=O | O=S1(=O)NC[C@]2(CC[N@@H+](Cc3ccccn3)C2)Oc2ccccc21 | [C][C][Branch1][C][C][N][C][C@][Branch2][Ring1][C][C][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][=Branch1][=Branch1][C][=O][=O] | [O][=S][=Branch1][C][=O][N][C][C@][Branch2][Ring1][C][C][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | 0.855393 | 6.780396 | 4.914373 | 0.024465 | 1.1007 | 0.394686 | 0.855393 | 6.780396 | 0.09755 | [
-1,
-1
] | [
2,
8
] | ||||
CCC(=O)Nc1cccc(NC(=O)c2ccc(Cl)cc2)c1 | O=C(Nc1ccccc1)c1ccccc1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][S] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.898411 | 8.867046 | 1.519668 | 0.994381 | 3.9408 | 0.742537 | 0.898411 | 8.867046 | 0.358381 | [
-1,
-1
] | [
4,
12
] | O=C(Nc1ccccc1)c1ccc(Cl)cc1 | CCC(=O)Nc1cccc(NC=O)c1 | CCC(N)=O | Clc1ccccc1 |
Cc1ccc(-c2nc(NCCC[NH+](C)C)c3ccccc3n2)cc1 | c1ccc(-c2ncc3ccccc3n2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][C][Branch1][#Branch2][N][C][C][C][NH1+1][Branch1][C][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | [C][=C][C][=C][Branch1][#C][C][=N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][Ring1][S] | 0.685785 | 7.486837 | 2.782757 | 0.633498 | 2.55172 | 0.572405 | 0.685785 | 7.486837 | 0.185855 | [
4,
8
] | [
4,
7
] | C[NH+](C)CCCNc1ncnc2ccccc12 | Cc1ccc(-c2ncc3ccccc3n2)cc1 | Cc1ccccc1 | C[NH+](C)CCCN |
C[N@H+]1CCO[C@H](C(=O)NCCNc2cccc(Br)c2)C1 | O=C(NCCNc1ccccc1)[C@@H]1C[NH2+]CCO1 | [C][N@H1+1][C][C][O][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1] | [O][=C][Branch1][=N][N][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][NH2+1][C][C][O][Ring1][=Branch1] | 0.654358 | 6.706321 | 4.065667 | 0.266952 | -0.1093 | 0.246487 | 0.654358 | 6.706321 | 0.08829 | [
5,
11
] | [
5,
11
] | O=CNCCNc1cccc(Br)c1 | C[N@H+]1CCO[C@H](C(=O)NCCN)C1 | C[NH+]1CCOCC1 | Brc1ccccc1 |
CC(=O)Nc1cccc(-c2csc(Nc3ccc(O)c(C(=O)[O-])c3)n2)c1 | c1ccc(Nc2nc(-c3ccccc3)cs2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=C][C][=C][S][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][=N][Ring1][S][=C][Ring2][Ring1][=Branch1] | [C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][=C][Ring2][Ring1][C] | 0.596492 | 9.880322 | 2.480787 | 0.719775 | 2.5812 | 0.576015 | 0.596492 | 9.880322 | 0.48504 | [
8,
13
] | [
8,
13
] | O=C([O-])c1cc(Nc2nccs2)ccc1O | CC(=O)Nc1cccc(-c2csc(N)n2)c1 | CC(=O)Nc1ccccc1 | O=C([O-])c1ccccc1O |
O=C(CCSc1ccc(F)cc1)NCc1cccc(Cl)c1 | O=C(CCSc1ccccc1)NCc1ccccc1 | [O][=C][Branch1][#C][C][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | [O][=C][Branch1][N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.803974 | 8.094891 | 1.797228 | 0.915078 | 4.2777 | 0.7838 | 0.803974 | 8.094891 | 0.261861 | [
4,
13
] | [
4,
13
] | O=C(CCS)NCc1cccc(Cl)c1 | CNC(=O)CCSc1ccc(F)cc1 | Fc1ccccc1 | Clc1ccccc1 |
O=C(N[C@H](C[NH+]1CCOCC1)c1ccccc1)c1ccccc1F | O=C(N[C@H](C[NH+]1CCOCC1)c1ccccc1)c1ccccc1 | [O][=C][Branch2][Ring1][=Branch1][N][C@H1][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | [O][=C][Branch2][Ring1][=Branch1][N][C@H1][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.865965 | 7.975231 | 3.512099 | 0.425115 | 1.2119 | 0.408305 | 0.865965 | 7.975231 | 0.246904 | [
1,
3
] | [
1,
3
] | N[C@H](C[NH+]1CCOCC1)c1ccccc1 | O=C(NCc1ccccc1)c1ccccc1F | O=Cc1ccccc1F | C[NH+]1CCOCC1 |
CCCOc1c(I)cc(C(=O)N2CCOCC2)cc1OC | O=C(c1ccccc1)N1CCOCC1 | [C][C][C][O][C][=C][Branch1][C][I][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][O][C] | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] | 0.70715 | 7.316487 | 2.135157 | 0.818526 | 2.561 | 0.573541 | 0.70715 | 7.316487 | 0.164561 | [
-1,
-1
] | [
3,
8
] | COc1cc(I)cc(C(=O)N2CCOCC2)c1 | CCCOc1c(I)cccc1OC | CCCO | O=CN1CCOCC1 |
CC(C)Oc1c(N)cc(C#N)n1C1CCCC1 | c1ccn(C2CCCC2)c1 | [C][C][Branch1][C][C][O][C][=C][Branch1][C][N][C][=C][Branch1][Ring1][C][#N][N][Ring1][Branch2][C][C][C][C][C][Ring1][Branch1] | [C][C][=C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=Ring1][#Branch2] | 0.872643 | 8.958706 | 3.076162 | 0.549668 | 2.84428 | 0.608237 | 0.872643 | 8.958706 | 0.369838 | [
-1,
-1
] | [
3,
11
] | N#Cc1cc(N)cn1C1CCCC1 | CC(C)Oc1[nH]c(C#N)cc1N | CC(C)O | C1CCCC1 |
C=CCN1C(=O)NC(=O)/C(=C(\C)[NH2+][C@@H](Cc2c[nH]c3ccccc23)C(=O)OC)C1=O | O=C1NC(=O)C(=C[NH2+]CCc2c[nH]c3ccccc23)C(=O)N1 | [C][=C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][=N][=C][Branch1][C][\C][NH2+1][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][#Branch2][=O] | [O][=C][N][C][=Branch1][C][=O][C][=Branch2][Ring1][C][=C][NH2+1][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1] | 0.262471 | 8.197247 | 3.776864 | 0.349468 | 0.3538 | 0.303207 | 0.262471 | 8.197247 | 0.274656 | [
9,
13
] | [
9,
13
] | CC[NH2+][C@@H](Cc1c[nH]c2ccccc12)C(=O)OC | C=CCN1C(=O)NC(=O)/C(=C(\C)[NH2+]CC(=O)OC)C1=O | C=CCN1C(=O)CC(=O)NC1=O | Cc1c[nH]c2ccccc12 |
Cc1ccc(C(=O)NC2CCN(c3cc(C(F)(F)F)ncn3)CC2)s1 | O=C(NC1CCN(c2ccncn2)CC1)c1cccs1 | [C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=N][Ring1][#Branch2][C][C][Ring1][S][S][Ring2][Ring1][Branch2] | [O][=C][Branch2][Ring1][Ring2][N][C][C][C][N][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][S][Ring1][Branch1] | 0.901046 | 7.438069 | 2.511191 | 0.711088 | 3.26412 | 0.659658 | 0.901046 | 7.438069 | 0.179759 | [
7,
11
] | [
6,
11
] | NC1CCN(c2cc(C(F)(F)F)ncn2)CC1 | Cc1ccc(C(=O)NC2CCNCC2)s1 | Cc1ccc(C=O)s1 | FC(F)(F)c1ccncn1 |
Cc1ccc(S(=O)(=O)NCCC[NH+]2C[C@H](C)C[C@H](C)C2)cc1[N+](=O)[O-] | O=S(=O)(NCCC[NH+]1CCCCC1)c1ccccc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][NH1+1][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1][N+1][=Branch1][C][=O][O-1] | [O][=S][=Branch1][C][=O][Branch1][=N][N][C][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.427408 | 9.574127 | 4.341655 | 0.188099 | 1.13242 | 0.398571 | 0.427408 | 9.574127 | 0.446766 | [
4,
11
] | [
4,
11
] | C[C@@H]1C[C@H](C)C[NH+](CCCN[SH](=O)=O)C1 | CCCNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 | Cc1ccccc1[N+](=O)[O-] | C[C@@H]1C[NH2+]C[C@H](C)C1 |
CCC(=O)N1CC2(C)CN(C(=O)CC)CC(C)(C1)C2O | C1NCC2CNCC1C2 | [C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][Branch1][Ring2][C][Ring1][=C][C][Ring1][=N][O] | [C][N][C][C][C][N][C][C][Ring1][Branch2][C][Ring1][=Branch1] | 0.8171 | 8.723669 | 3.803049 | 0.341986 | 0.8643 | 0.365732 | 0.8171 | 8.723669 | 0.340459 | [
-1,
-1
] | [
3,
9
] | ||||
CO[C@H]1CCCC[C@@H]1[NH2+]CCc1cccc(Cl)c1 | c1ccc(CC[NH2+]C2CCCCC2)cc1 | [C][O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][NH2+1][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | [C][=C][C][=C][Branch1][N][C][C][NH2+1][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C] | 0.871988 | 7.693668 | 3.884128 | 0.318821 | 2.4035 | 0.554251 | 0.871988 | 7.693668 | 0.211708 | [
-1,
-1
] | [
7,
10
] | [NH3+]CCc1cccc(Cl)c1 | CC[NH2+][C@H]1CCCC[C@@H]1OC | COC1CCCCC1 | Clc1ccccc1 |
CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 | O=S(=O)(c1ccccc1)N1CCOCC1 | [C][C][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C] | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] | 0.816872 | 8.551435 | 1.707283 | 0.940776 | 1.2699 | 0.415409 | 0.816872 | 8.551435 | 0.318929 | [
-1,
-1
] | [
5,
8
] | O=[SH](=O)N1CCOCC1 | CCc1ccc([SH](=O)=O)cc1 | CCc1ccccc1 | C1COCCN1 |
CCSc1nnc(C23CC4CC(CC(C4)C2)C3)o1 | c1nnc(C23CC4CC(CC(C4)C2)C3)o1 | [C][C][S][C][=N][N][=C][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][O][Ring1][#C] | [C][=N][N][=C][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][O][Ring1][#C] | 0.781153 | 8.897771 | 3.973398 | 0.293315 | 3.6494 | 0.706847 | 0.781153 | 8.897771 | 0.362221 | [
-1,
-1
] | [
2,
6
] | c1nnc(C23CC4CC(CC(C4)C2)C3)o1 | CCSc1nnco1 | CCS | C1C2CC3CC1CC(C2)C3 |
CC(=O)c1sc(NC(=O)/C=C\c2ccc([N+](=O)[O-])cc2)nc1C | O=C(/C=C\c1ccccc1)Nc1nccs1 | [C][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=N][C][=Ring2][Ring1][Ring1][C] | [O][=C][Branch1][O][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][S][Ring1][Branch1] | 0.392087 | 10.015369 | 2.245601 | 0.786971 | 3.21422 | 0.653547 | 0.392087 | 10.015369 | 0.501921 | [
-1,
-1
] | [
6,
14
] | O=C/C=C\c1ccc([N+](=O)[O-])cc1 | CC(=O)c1sc(NC(=O)/C=C\c2ccccc2)nc1C | CC(=O)c1sc(N)nc1C | O=[NH+][O-] |
COC(=O)[C@]1([NH3+])C[C@H]1c1ccc(Br)cc1 | c1ccc(C2CC2)cc1 | [C][O][C][=Branch1][C][=O][C@][Branch1][C][NH3+1][C][C@H1][Ring1][Ring2][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | [C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][=Branch2] | 0.818524 | 8.437349 | 3.762752 | 0.353499 | 1.0901 | 0.393387 | 0.818524 | 8.437349 | 0.304669 | [
-1,
-1
] | [
3,
7
] | [NH3+][C@@H]1C[C@H]1c1ccc(Br)cc1 | COC(=O)C1([NH3+])CC1 | COC=O | Brc1ccccc1 |
Cc1cc(C)n(Cc2cccc(NC(=O)c3cc4c(C(F)(F)F)nn(C)c4s3)c2)n1 | O=C(Nc1cccc(Cn2cccn2)c1)c1cc2cn[nH]c2s1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring2][N][C][C][=C][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Branch1][C][C][C][=Ring1][#Branch2][S][Ring1][=N][=C][Ring2][Ring1][=Branch1][N][=Ring2][Ring1][=N] | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][N][C][=C][C][C][=N][NH1][C][=Ring1][Branch1][S][Ring1][Branch2] | 0.504401 | 6.649282 | 2.598246 | 0.686215 | 4.76754 | 0.843795 | 0.504401 | 6.649282 | 0.08116 | [
5,
14
] | [
5,
14
] | Cc1cccc(NC(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)c1 | Cc1cc(C)n(Cc2cccc(NC=O)c2)n1 | Cc1cc(C)[nH]n1 | Cn1nc(C(F)(F)F)c2ccsc21 |
COc1ccccc1Oc1ccc(S(=O)(=O)Nc2cccc(C(=O)[O-])c2)cc1 | O=S(=O)(Nc1ccccc1)c1ccc(Oc2ccccc2)cc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N] | 0.656025 | 6.311568 | 2.188907 | 0.803169 | 2.6518 | 0.584662 | 0.656025 | 6.311568 | 0.038946 | [
8,
16
] | [
8,
16
] | O=C([O-])c1cccc(NS(=O)(=O)c2ccccc2)c1 | COc1ccccc1Oc1ccc(S(N)(=O)=O)cc1 | COc1ccccc1O | O=C([O-])c1ccccc1 |
CC(C)c1ccc(Nc2ccc(S(=O)(=O)NCC[NH+](C(C)C)C(C)C)cc2[N+](=O)[O-])cc1 | c1ccc(Nc2ccccc2)cc1 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][#Branch2][N][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][NH1+1][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][=N] | [C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N] | 0.349651 | 7.521748 | 3.087092 | 0.546545 | 3.4418 | 0.68142 | 0.349651 | 7.521748 | 0.190218 | [
7,
17
] | [
7,
11
] | CC(C)[NH+](CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(C)C | CC(C)c1ccc(Nc2ccccc2[N+](=O)[O-])cc1 | CC(C)c1ccc(N)cc1 | CC(C)[NH+](CCN[SH](=O)=O)C(C)C |
CCCOc1nn(CCC)cc1C(=O)Nc1cccc(F)c1 | O=C(Nc1ccccc1)c1cn[nH]c1 | [C][C][C][O][C][=N][N][Branch1][Ring2][C][C][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][NH1][C][=Ring1][Branch1] | 0.851828 | 6.811572 | 2.182527 | 0.804992 | 3.4733 | 0.685278 | 0.851828 | 6.811572 | 0.101446 | [
-1,
-1
] | [
3,
11
] | CCCn1cc(C(=O)Nc2cccc(F)c2)cn1 | CCCOc1ccn(CCC)n1 | CCCO | O=CNc1cccc(F)c1 |
O=S(=O)(Cc1ccccc1F)NCc1cccc(C(F)(F)F)c1 | O=S(=O)(Cc1ccccc1)NCc1ccccc1 | [O][=S][=Branch1][C][=O][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | [O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.842194 | 7.994153 | 2.039401 | 0.845885 | 3.4641 | 0.684152 | 0.842194 | 7.994153 | 0.249269 | [
3,
12
] | [
2,
12
] | O=[SH](=O)NCc1cccc(C(F)(F)F)c1 | CNS(=O)(=O)Cc1ccccc1F | Cc1ccccc1F | FC(F)(F)c1ccccc1 |
CS(=O)(=O)Nc1ccccc1C(=O)NCCSC1CCCCC1 | O=C(NCCSC1CCCCC1)c1ccccc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][S][C][C][C][C][C][C][Ring1][=Branch1] | [O][=C][Branch1][=N][N][C][C][S][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.736793 | 7.475463 | 2.211331 | 0.796763 | 2.8538 | 0.609403 | 0.736793 | 7.475463 | 0.184433 | [
10,
16
] | [
3,
12
] | Nc1ccccc1C(=O)NCCSC1CCCCC1 | CS(=O)(=O)Nc1ccccc1C=O | C[SH](=O)=O | NCCSC1CCCCC1 |
O=C(NCc1ccccc1C[NH+]1CCCC1)c1cccc(C(F)(F)F)c1 | O=C(NCc1ccccc1C[NH+]1CCCC1)c1ccccc1 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | [O][=C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.841626 | 7.331476 | 3.116477 | 0.53815 | 2.8141 | 0.60454 | 0.841626 | 7.331476 | 0.166435 | [
9,
15
] | [
10,
15
] | Cc1ccccc1CNC(=O)c1cccc(C(F)(F)F)c1 | O=CNCc1ccccc1C[NH+]1CCCC1 | C1CC[NH2+]C1 | FC(F)(F)c1ccccc1 |
Cc1ccnc(NCCNC(=O)[C@@H]([NH3+])c2c(C)n[nH]c2C)c1 | O=C(Cc1cn[nH]c1)NCCNc1ccccn1 | [C][C][=C][C][=N][C][Branch2][Ring1][Branch2][N][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | [O][=C][Branch1][=Branch2][C][C][C][=N][NH1][C][=Ring1][Branch1][N][C][C][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | 0.57292 | 8.825126 | 3.514947 | 0.424301 | 0.24126 | 0.289423 | 0.57292 | 8.825126 | 0.353141 | [
7,
13
] | [
7,
13
] | CNC(=O)[C@@H]([NH3+])c1c(C)n[nH]c1C | Cc1ccnc(NCCNC(=O)C[NH3+])c1 | CNc1cc(C)ccn1 | Cc1cc(C)[nH]n1 |
Cc1occc1SCC(=O)NC1(C#N)CCCC1 | O=C(CSc1ccoc1)NC1CCCC1 | [C][C][O][C][=C][C][=Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][C][C][Ring1][#Branch1] | [O][=C][Branch1][#Branch2][C][S][C][C][=C][O][C][=Ring1][Branch1][N][C][C][C][C][C][Ring1][Branch1] | 0.848912 | 6.810176 | 2.773567 | 0.636124 | 2.6327 | 0.582323 | 0.848912 | 6.810176 | 0.101272 | [
-1,
-1
] | [
5,
10
] | N#CC1(NC(=O)CS)CCCC1 | Cc1occc1SCC(N)=O | Cc1ccco1 | N#CC1CCCC1 |
N#C[C@]1(C(=O)[O-])[C@@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 | O=S(=O)(c1ccccc1)[C@@H]1C[C@H]1c1ccccc1 | [N][#C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C@@H1][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.790604 | 8.703168 | 3.818232 | 0.337648 | 2.19298 | 0.528467 | 0.790604 | 8.703168 | 0.337896 | [
6,
14
] | [
6,
14
] | ||||
CN(C)C(=O)N1CC[N@H+](Cc2ccco2)C[C@@]2(CNC(=O)C2)C1 | O=C1C[C@@]2(CNCC[N@H+](Cc3ccco3)C2)CN1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N@H1+1][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C@@][Branch1][#Branch2][C][N][C][=Branch1][C][=O][C][Ring1][=Branch1][C][Ring2][Ring1][C] | [O][=C][C][C@@][Branch2][Ring1][Ring1][C][N][C][C][N@H1+1][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][=N][C][N][Ring1][P] | 0.746813 | 7.795752 | 5.108624 | 0 | -0.832 | 0.157971 | 0.746813 | 7.795752 | 0.224469 | [
-1,
-1
] | [
4,
8
] | O=C1C[C@@]2(CNCC[N@H+](Cc3ccco3)C2)CN1 | CN(C)C(=O)N1CC[NH2+]C[C@@]2(CNC(=O)C2)C1 | CN(C)C=O | Cc1ccco1 |
C[C@@H]1Cc2cc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)ccc2N1 | O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2 | [C][C@@H1][C][C][=C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][C][=C][Ring2][Ring1][C][N][Ring2][Ring1][Branch1] | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1] | 0.867667 | 8.149857 | 2.689712 | 0.660082 | 4.1507 | 0.768245 | 0.867667 | 8.149857 | 0.268732 | [
-1,
-1
] | [
5,
9
] | O=[SH](=O)Nc1ccc(Cl)c(Cl)c1 | C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1 | C[C@@H]1Cc2ccccc2N1 | Clc1ccccc1Cl |
Cc1ccc(C(=O)N(Cc2sccc2C)[C@@H]2CCS(=O)(=O)C2)cc1 | O=C(c1ccccc1)N(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][S][C][=C][C][=Ring1][Branch1][C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1] | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] | 0.838171 | 7.615685 | 2.768944 | 0.637445 | 3.19444 | 0.651124 | 0.838171 | 7.615685 | 0.201961 | [
4,
7
] | [
6,
14
] | Cc1ccsc1CN[C@@H]1CCS(=O)(=O)C1 | Cc1ccc(C(=O)NCc2sccc2C)cc1 | Cc1ccc(C=O)cc1 | O=S1(=O)CCCC1 |
O=C(Nc1cccnc1)[C@@H]1C[C@@]12CCN(C(=O)Nc1ccc(Cl)cc1)C2 | O=C(Nc1cccnc1)[C@@H]1C[C@@]12CCN(C(=O)Nc1ccccc1)C2 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C@@H1][C][C@@][Ring1][Ring1][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][#C] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C@@H1][C][C@@][Ring1][Ring1][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C] | 0.866103 | 7.78782 | 3.47383 | 0.436049 | 3.6176 | 0.702952 | 0.866103 | 7.78782 | 0.223478 | [
8,
16
] | [
8,
14
] | O=C(Nc1ccc(Cl)cc1)N1CCC2(CC2)C1 | O=C(Nc1cccnc1)[C@@H]1C[C@@]12CCNC2 | O=CNc1cccnc1 | O=CNc1ccc(Cl)cc1 |
O=C(Nc1cncc(Cl)c1)[C@H]1C[C@@H]1c1ccccc1 | O=C(Nc1cccnc1)[C@H]1C[C@@H]1c1ccccc1 | [O][=C][Branch1][=N][N][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.929438 | 9.680827 | 2.711067 | 0.653981 | 3.4772 | 0.685756 | 0.929438 | 9.680827 | 0.460103 | [
2,
12
] | [
2,
12
] | NC(=O)[C@H]1C[C@@H]1c1ccccc1 | O=C(Nc1cncc(Cl)c1)C1CC1 | Clc1cccnc1 | c1ccccc1 |
CN(C)C(=O)c1cncc(N2CC[C@@H](C[NH+](C)C)C2)n1 | c1cnc(N2CCCC2)cn1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][S][N][C][C][C@@H1][Branch1][#Branch1][C][NH1+1][Branch1][C][C][C][C][Ring1][=Branch2][=N][Ring1][#C] | [C][=C][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=N][Ring1][O] | 0.77936 | 10.417384 | 3.911325 | 0.31105 | -0.8508 | 0.155669 | 0.77936 | 10.417384 | 0.552173 | [
-1,
-1
] | [
4,
13
] | C[NH+](C)C[C@@H]1CCN(c2cnccn2)C1 | CN(C)C(=O)c1cncc(N2CCCC2)n1 | CN(C)C=O | C[NH+](C)C |
COc1ccc(-c2n[nH]cc2C[NH+]2CCN(C(=O)N(C)C)CC2)cc1 | c1ccc(-c2n[nH]cc2C[NH+]2CCNCC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=N][NH1][C][=C][Ring1][Branch1][C][NH1+1][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][O][C][=C][Ring2][Ring1][#Branch1] | [C][=C][C][=C][Branch1][P][C][=N][NH1][C][=C][Ring1][Branch1][C][NH1+1][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | 0.847273 | 7.889532 | 3.705389 | 0.369889 | 0.4674 | 0.31712 | 0.847273 | 7.889532 | 0.236191 | [
5,
11
] | [
5,
11
] | CN(C)C(=O)N1CC[NH+](Cc2cn[nH]c2)CC1 | COc1ccc(-c2n[nH]cc2C)cc1 | COc1ccccc1 | CN(C)C(=O)N1CC[NH2+]CC1 |
O=C(Nc1nc(-c2ccccn2)cs1)c1ccccc1C[NH+]1CCCCC1 | O=C(Nc1nc(-c2ccccn2)cs1)c1ccccc1C[NH+]1CCCCC1 | [O][=C][Branch2][Ring1][Ring1][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][S][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][C][C][Ring1][=Branch1] | [O][=C][Branch2][Ring1][Ring1][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][S][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][C][C][Ring1][=Branch1] | 0.716396 | 6.32655 | 3.207939 | 0.512017 | 3.0262 | 0.630518 | 0.716396 | 6.32655 | 0.040819 | [
1,
20
] | [
2,
20
] | NC(=O)c1ccccc1C[NH+]1CCCCC1 | Cc1ccccc1C(=O)Nc1nc(-c2ccccn2)cs1 | c1ccc(-c2cscn2)nc1 | C1CC[NH2+]CC1 |
CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)CCN4C(=O)C3CC3)ccc21 | O=C(C1CC1)N1CCc2cc(NS(=O)(=O)c3ccc4c(c3)CCN4)ccc21 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][C][=C][Ring2][Ring1][Branch2][Ring2][Ring1][O] | [O][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][C][=C][C][Branch2][Ring1][Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1] | 0.816048 | 6.746761 | 2.394356 | 0.74447 | 2.6955 | 0.590015 | 0.816048 | 6.746761 | 0.093345 | [
-1,
-1
] | [
8,
12
] | ||||
Cc1nn(C)c2nc(NC3CC[NH+](Cc4ccccc4F)CC3)sc12 | c1ccc(C[NH+]2CCC(Nc3nc4[nH]ncc4s3)CC2)cc1 | [C][C][=N][N][Branch1][C][C][C][N][=C][Branch2][Ring1][=Branch1][N][C][C][C][NH1+1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=C][S][C][Ring2][Ring1][Branch2][=Ring2][Ring1][Ring2] | [C][=C][C][=C][Branch2][Ring1][=Branch2][C][NH1+1][C][C][C][Branch1][=C][N][C][=N][C][NH1][N][=C][C][=Ring1][Branch1][S][Ring1][Branch2][C][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch1] | 0.749398 | 8.30945 | 3.700009 | 0.371426 | 2.13672 | 0.521576 | 0.749398 | 8.30945 | 0.288681 | [
7,
12
] | [
7,
12
] | NC1CC[NH+](Cc2ccccc2F)CC1 | Cc1nn(C)c2nc(NC3CC[NH2+]CC3)sc12 | Cc1nn(C)c2ncsc12 | Cc1ccccc1F |
O=C([O-])CNc1ccc(Cl)cc1[N+](=O)[O-] | c1ccccc1 | [O][=C][Branch1][C][O-1][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1] | [C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.595951 | 8.667476 | 2.590033 | 0.688562 | 0.41 | 0.31009 | 0.595951 | 8.667476 | 0.333434 | [
-1,
-1
] | [
4,
11
] | O=[N+]([O-])c1cccc(Cl)c1 | O=C([O-])CNc1ccc(Cl)cc1 | NCC(=O)[O-] | O=[NH+][O-] |
CC(C)c1nc(CN(C)C(=O)c2cnn3ccn(C)c23)cs1 | O=C(NCc1cscn1)c1cnn2cc[nH]c12 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][=Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=N][N][C][=C][N][Branch1][C][C][C][=Ring1][=Branch2][Ring1][=Branch1][=C][S][Ring2][Ring1][Ring1] | [O][=C][Branch1][#Branch2][N][C][C][=C][S][C][=N][Ring1][Branch1][C][C][=N][N][C][=C][NH1][C][=Ring1][Branch2][Ring1][Branch1] | 0.742804 | 7.264997 | 2.942648 | 0.587815 | 2.5249 | 0.56912 | 0.742804 | 7.264997 | 0.158125 | [
-1,
-1
] | [
5,
10
] | CN(C)C(=O)c1cnn2ccn(C)c12 | CC(C)c1nc(CN(C)C=O)cs1 | CC(C)c1nccs1 | Cn1ccn2nccc12 |
CC(C)(CCS(C)(=O)=O)CNc1cc[nH+]c2ccsc12 | c1c[nH+]c2ccsc2c1 | [C][C][Branch1][C][C][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][N][C][=C][C][=NH1+1][C][C][=C][S][C][Ring1][=Branch2][=Ring1][Branch1] | [C][=C][NH1+1][=C][C][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2] | 0.891457 | 8.931317 | 3.945632 | 0.301248 | 2.5882 | 0.576873 | 0.891457 | 8.931317 | 0.366415 | [
-1,
-1
] | [
4,
10
] | CCC(C)(C)CNc1cc[nH+]c2ccsc12 | CC(C)(CN)CCS(C)(=O)=O | C[SH](=O)=O | c1c[nH+]c2ccsc2c1 |
CC(=O)N1N=C(c2ccccc2NS(=O)(=O)c2ccccc2)C[C@H]1c1ccc(C)cc1 | O=S(=O)(Nc1ccccc1C1=NN[C@H](c2ccccc2)C1)c1ccccc1 | [C][C][=Branch1][C][=O][N][N][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring2][Ring1][Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | [O][=S][=Branch1][C][=O][Branch2][Ring1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.643725 | 7.788442 | 2.66217 | 0.667952 | 4.49342 | 0.810221 | 0.643725 | 7.788442 | 0.223555 | [
5,
23
] | [
11,
23
] | ||||
CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1nnc(C)s1 | O=C(C[C@@H]1NC=Cc2ccccc21)Nc1nncs1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1] | [O][=C][Branch1][S][C][C@@H1][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][=N][N][=C][S][Ring1][Branch1] | 0.939848 | 8.766078 | 2.989002 | 0.574571 | 2.74922 | 0.596594 | 0.939848 | 8.766078 | 0.34576 | [
-1,
-1
] | [
2,
12
] | ||||
CC(C)n1cc(C(=O)Nc2c[nH]c3ccccc23)cn1 | O=C(Nc1c[nH]c2ccccc12)c1cn[nH]c1 | [C][C][Branch1][C][C][N][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=N][Ring1][P] | [O][=C][Branch1][#C][N][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][=N][NH1][C][=Ring1][Branch1] | 0.765859 | 8.834461 | 2.251674 | 0.785236 | 3.1976 | 0.651511 | 0.765859 | 8.834461 | 0.354308 | [
-1,
-1
] | [
5,
8
] | O=CNc1c[nH]c2ccccc12 | CC(C)n1cc(C(N)=O)cn1 | CC(C)n1cccn1 | c1ccc2[nH]ccc2c1 |
CCOC(=O)c1ccccc1NC(=O)[C@H](C)Oc1ccccc1C | O=C(COc1ccccc1)Nc1ccccc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.823765 | 10.286386 | 2.160007 | 0.811427 | 3.57772 | 0.698068 | 0.823765 | 10.286386 | 0.535798 | [
10,
16
] | [
4,
13
] | Cc1ccccc1O[C@@H](C)C(=O)Nc1ccccc1 | CCOC(=O)c1ccccc1NC=O | CCOC=O | CCOc1ccccc1C |
COC(=O)c1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 | O=C1NC(=O)C(=Cc2ccccc2)C(=O)N1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][=O][C][=C][Ring1][S] | [O][=C][N][C][=Branch1][C][=O][C][=Branch1][#Branch2][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#C] | 0.45619 | 10.546177 | 2.12901 | 0.820283 | 0.2226 | 0.287137 | 0.45619 | 10.546177 | 0.568272 | [
-1,
-1
] | [
3,
8
] | O=C1NC(=O)C(=Cc2ccccc2)C(=O)N1 | COC(=O)c1ccc(C)cc1 | COC=O | O=C1CC(=O)NC(=O)N1 |
c1cncc(C[N@H+](Cc2ncc[nH]2)C[C@H]2CCC[N@@H+](C3CCCCC3)C2)c1 | c1cncc(C[N@H+](Cc2ncc[nH]2)C[C@H]2CCC[N@@H+](C3CCCCC3)C2)c1 | [C][=C][N][=C][C][Branch2][Ring1][S][C][N@H1+1][Branch1][=Branch2][C][C][=N][C][=C][NH1][Ring1][Branch1][C][C@H1][C][C][C][N@@H1+1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][N][=C][Ring2][Ring1][O] | [C][=C][N][=C][C][Branch2][Ring1][S][C][N@H1+1][Branch1][=Branch2][C][C][=N][C][=C][NH1][Ring1][Branch1][C][C@H1][C][C][C][N@@H1+1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][N][=C][Ring2][Ring1][O] | 0.682484 | 7.756202 | 5.276867 | 0 | 1.0174 | 0.384483 | 0.682484 | 7.756202 | 0.219525 | [
4,
18
] | [
6,
13
] | c1cncc(C[NH2+]C[C@H]2CCC[N@@H+](C3CCCCC3)C2)c1 | C[N@H+](Cc1cccnc1)Cc1ncc[nH]1 | Cc1ncc[nH]1 | C1CCC([NH+]2CCCCC2)CC1 |
N#C[C@@H](c1ccc(Cl)cc1)c1cccc(Cl)n1 | c1ccc(Cc2ccccn2)cc1 | [N][#C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][Cl][=N][Ring1][#Branch1] | [C][=C][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=N] | 0.766325 | 9.336493 | 2.760642 | 0.639817 | 4.04388 | 0.755162 | 0.766325 | 9.336493 | 0.417062 | [
-1,
-1
] | [
2,
9
] | N#CCc1cccc(Cl)n1 | N#CCc1ccc(Cl)cc1 | Clc1ccccc1 | Clc1ccccn1 |
C[C@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)NC2CCCCC2)n1C | O=C(CSc1nnc(CNC(=O)c2ccccc2)[nH]1)NC1CCCCC1 | [C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=N][N][=C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][N][Ring1][S][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] | 0.673786 | 7.09409 | 2.680389 | 0.662746 | 2.9862 | 0.625619 | 0.673786 | 7.09409 | 0.136761 | [
2,
15
] | [
1,
16
] | CCc1nnc(SCC(=O)NC2CCCCC2)n1C | C[C@H](NC(=O)c1ccccc1F)c1nnc(S)n1C | NC(=O)c1ccccc1F | CC(=O)NC1CCCCC1 |
Cc1noc(C)c1CN1C[C@]2(CCC[N@@H+](CC3CCCCC3)C2)C1=O | O=C1N(Cc2cnoc2)C[C@]12CCC[N@@H+](CC1CCCCC1)C2 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][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][Ring1][S][=O] | [O][=C][N][Branch1][=Branch2][C][C][C][=N][O][C][=Ring1][Branch1][C][C@][Ring1][#Branch2][C][C][C][N@@H1+1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=N] | 0.847147 | 10.955415 | 4.852972 | 0.042008 | 1.87904 | 0.490016 | 0.847147 | 10.955415 | 0.619427 | [
6,
14
] | [
7,
14
] | O=C1NC[C@]12CCC[N@@H+](CC1CCCCC1)C2 | Cc1noc(C)c1CN1C[C@]2(CCC[NH2+]C2)C1=O | Cc1noc(C)c1C | CC1CCCCC1 |