index
int64 0
249k
| smiles
stringlengths 10
110
| selfies
stringlengths 32
404
| logP
float64 -6.88
8.25
| qed
float64 0.11
0.95
| SAS
float64 1.13
7.29
|
|---|---|---|---|---|---|
248,600 |
O=C(CSc1nc(-c2cc(Br)ccc2O)n[nH]1)NC1CCCCC1
|
[O][=C][Branch2][Ring1][Branch2][C][S][C][=N][C][Branch1][=N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][=N][NH1][Ring1][=N][N][C][C][C][C][C][C][Ring1][=Branch1]
| 3.4808 | 0.641327 | 2.552397 |
248,601 |
O=C(NCc1ccc(Cl)nc1)c1c[nH]nc1-c1ccccc1
|
[O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 3.0551 | 0.71894 | 2.395521 |
248,602 |
O=C1CCC(C(=O)N2CCN(CC3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)=NN1
|
[O][=C][C][C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][Ring1][#C][=N][N][Ring2][Ring1][#Branch1]
| -1.0278 | 0.734522 | 3.699416 |
248,603 |
CCCCCCN1C(=S)NC(=O)[C@@H]([C@H]2NCCC3=c4ccccc4=[NH+][C@@H]32)[C@@H]1O
|
[C][C][C][C][C][C][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Ring2][C@H1][N][C][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][C@@H1][Ring1][=Branch2][Ring1][=N][C@@H1][Ring2][Ring1][Branch1][O]
| -1.4868 | 0.365639 | 4.95348 |
248,604 |
Cc1cc(C)n2nc(C)c(C(=O)N[C@@H](C)Cc3cccs3)c2n1
|
[C][C][C][=C][Branch1][C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][P][N][=Ring2][Ring1][=Branch1]
| 3.07706 | 0.790853 | 2.930031 |
248,605 |
Cc1ncsc1CN1CCO[C@H](c2cccc(O)c2)C1
|
[C][C][N][=C][S][C][=Ring1][Branch1][C][N][C][C][O][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][=N]
| 2.73062 | 0.939146 | 2.941585 |
248,606 |
C[C@@H](Oc1cccc(Cl)c1)C(=O)N[C@@H]1CCSc2ccc(F)cc21
|
[C][C@@H1][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O]
| 4.5997 | 0.822069 | 2.965832 |
248,607 |
CCO[C@@H](CCNC(=O)N1CCO[C@H](c2ccc(F)c(F)c2)C1)C(C)C
|
[C][C][O][C@@H1][Branch2][Ring1][S][C][C][N][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][=C][C][Branch1][C][C][C]
| 3.4989 | 0.781298 | 3.371944 |
248,608 |
NC(=O)c1ccsc1NC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O
|
[N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@@][Branch1][=N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][=C][=O]
| 1.179 | 0.693808 | 3.32918 |
248,609 |
O=C(c1cccc(OC[C@H]2CCCN(C(=O)c3ccsc3)C2)c1)N1CCCC1
|
[O][=C][Branch2][Ring2][Ring2][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][C][C@H1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=N][=C][Ring2][Ring1][Branch1][N][C][C][C][C][Ring1][Branch1]
| 3.9153 | 0.741626 | 2.649086 |
248,610 |
CC[C@@H](C)CN(CC)C(=O)CC1CCC(C[NH3+])CC1
|
[C][C][C@@H1][Branch1][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][C][C][Branch1][Ring1][C][NH3+1][C][C][Ring1][Branch2]
| 2.3194 | 0.758407 | 3.474948 |
248,611 |
COc1cccc(C(=O)NC(=S)Nc2cc(-c3ccc(CO)o3)ccc2Cl)c1
|
[C][O][C][=C][C][=C][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][Ring1][C][O][O][Ring1][#Branch1][=C][C][=C][Ring1][=N][Cl][=C][Ring2][Ring1][#Branch2]
| 4.2277 | 0.518143 | 2.195434 |
248,612 |
Cc1cc(N2CCC(C(=O)NCc3ccccc3Cl)CC2)n2nc(-c3ccc(F)cc3)cc2n1
|
[C][C][C][=C][Branch2][Ring1][#Branch2][N][C][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][P][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][N][N][=Ring2][Ring1][P]
| 5.03002 | 0.419616 | 2.430348 |
248,613 |
Cc1ccc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2ccccc2F)nc1
|
[C][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][N][C@@H1][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=C][Ring2][Ring1][=N]
| 5.14782 | 0.395147 | 2.878707 |
248,614 |
CCCCCNC(=O)C[C@@H]1CSc2nc(C(C)(C)C)cc(=O)n21
|
[C][C][C][C][C][N][C][=Branch1][C][=O][C][C@@H1][C][S][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][=Branch1][C][=O][N][Ring1][O][Ring1][=C]
| 2.8841 | 0.635172 | 3.130234 |
248,615 |
Cn1cc(NC(=O)c2cc(NC(=O)c3ccccc3)n(C)n2)cn1
|
[C][N][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][N][=Ring1][#C][C][=N][Ring2][Ring1][#Branch1]
| 1.6582 | 0.769294 | 2.169633 |
248,616 |
CC1=C(C(=O)NCCc2nc(-c3cccnc3)n[nH]2)[C@@H](C)NC(=O)N1
|
[C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][NH1][Ring1][O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2]
| 0.5007 | 0.642916 | 3.164323 |
248,617 |
CS(=O)(=O)Cc1nc(CN2CCCN(CC(F)F)CC2)cs1
|
[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][C][Branch2][Ring1][Ring1][C][N][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][C][Ring1][O][=C][S][Ring1][P]
| 1.4605 | 0.78276 | 2.6088 |
248,618 |
COC(=O)N[C@@H](C(=O)NC[C@@](C)(O)c1ccsc1)C(C)C
|
[C][O][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@][Branch1][C][C][Branch1][C][O][C][C][=C][S][C][=Ring1][Branch1][C][Branch1][C][C][C]
| 1.4524 | 0.748933 | 3.314085 |
248,619 |
C#CCOc1ccc(Br)cc1/C=N\NC(=O)c1cccc(C)c1
|
[C][#C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][/C][=N][\N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1]
| 3.53342 | 0.485112 | 2.2479 |
248,620 |
Cc1ccsc1C(=O)NCc1ccccc1-c1ccc(C[NH+]2CCCC2)cc1
|
[C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][Ring1][N]
| 3.83222 | 0.637301 | 3.151239 |
248,621 |
C/C=C/C[NH+](CC1CC[NH2+]CC1)C1CC1
|
[C][/C][=C][/C][NH1+1][Branch1][#Branch2][C][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1]
| -0.4168 | 0.597135 | 6.071511 |
248,622 |
O=C(C[n+]1cc(O)on1)N1CCC[C@H](CCc2ccc(F)c(F)c2)C1
|
[O][=C][Branch1][N][C][N+1][C][=C][Branch1][C][O][O][N][=Ring1][=Branch1][N][C][C][C][C@H1][Branch1][P][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][S]
| 1.8173 | 0.83934 | 3.302513 |
248,623 |
CC(C)(C)C1CCC(C[NH3+])([C@@H](O)[C@H]2CCCOC2)CC1
|
[C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch1][Ring1][C][NH3+1][Branch1][=N][C@@H1][Branch1][C][O][C@H1][C][C][C][O][C][Ring1][=Branch1][C][C][Ring1][S]
| 2.2385 | 0.836856 | 4.286728 |
248,624 |
CCOC(=O)C[C@@H](C)CNC(=O)N[C@H]1c2ccccc2C[C@@H]1O
|
[C][C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=Branch2][O]
| 1.5332 | 0.700295 | 3.27545 |
248,625 |
COc1ccc(CNC(=O)N[C@@H](c2ccc(F)cc2)C2CCCC2)cc1
|
[C][O][C][=C][C][=C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Branch2]
| 4.565 | 0.761688 | 2.40309 |
248,626 |
COC[C@H](C)NC(=O)CSC1=NC(=O)C2=C3CCCC[C@H]3SC2=N1
|
[C][O][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Branch1][C][=O][C][=C][C][C][C][C][C@H1][Ring1][=Branch1][S][C][Ring1][=Branch2][=N][Ring1][=C]
| 2.1514 | 0.808088 | 4.115788 |
248,627 |
O=C(Nc1cccc(N2CCCCC2)c1)C(=O)N1C[C@H]2CC=CC[C@@H]2C1
|
[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][N][C][=Branch1][C][=O][N][C][C@H1][C][C][=C][C][C@@H1][Ring1][=Branch1][C][Ring1][=Branch2]
| 3.04 | 0.649351 | 3.196711 |
248,628 |
O=C(Cn1ccc2ncccc2c1=O)N[C@@H](C(=O)NCc1ccco1)c1ccccc1
|
[O][=C][Branch1][P][C][N][C][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C@@H1][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 2.1634 | 0.481867 | 2.753242 |
248,629 |
O=C(COc1ccc(Cl)c2ccccc12)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]
|
[O][=C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1]
| 2.8307 | 0.476159 | 2.872432 |
248,630 |
C[NH2+]C[C@@H]1CCN(C(=O)N2CCC[C@H](C)C2)C1
|
[C][NH2+1][C][C@@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1][C][Ring1][=C]
| 0.3534 | 0.760027 | 3.915056 |
248,631 |
CCc1sc([C@@H](C)N[C@H]2CC[NH+](C)C2)cc1C
|
[C][C][C][S][C][Branch1][S][C@@H1][Branch1][C][C][N][C@H1][C][C][NH1+1][Branch1][C][C][C][Ring1][=Branch1][=C][C][=Ring1][=C][C]
| 1.55652 | 0.839966 | 5.018596 |
248,632 |
O=C(NC[C@@H](O)c1ccccc1Cl)[C@@H]1CCS(=O)(=O)C1
|
[O][=C][Branch1][S][N][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1]
| 0.9243 | 0.877767 | 2.981612 |
248,633 |
CC(C)[C@@H]1Nc2ccc(Br)cc2NC1=O
|
[C][C][Branch1][C][C][C@@H1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][Ring1][O][=O]
| 2.8377 | 0.816888 | 2.905883 |
248,634 |
CCCOc1cccc(NC(=O)NC[C@H](O)CO)c1
|
[C][C][C][O][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][O][=C][Ring1][#C]
| 0.9501 | 0.601028 | 2.360243 |
248,635 |
C/[NH+]=C(/NCc1ncccc1C)N[C@@H](C)c1ccccc1
|
[C][/NH1+1][=C][Branch1][N][/N][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0.89682 | 0.585807 | 3.278314 |
248,636 |
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(C)ccc3C)C2)cc1
|
[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch2]
| 3.35144 | 0.816637 | 2.35023 |
248,637 |
COc1ccc(C(=O)N2CCCC[C@H]2c2cn[nH]c2)c(O)c1
|
[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][=N][NH1][C][=Ring1][Branch1][C][Branch1][C][O][=C][Ring2][Ring1][Ring2]
| 2.4913 | 0.911734 | 2.853253 |
248,638 |
COc1cccc(Nc2nc(C)c(C(=O)Nc3ccccc3)s2)c1
|
[C][O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=N][C][Branch1][C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#C][=C][Ring2][Ring1][=Branch1]
| 4.45602 | 0.68928 | 1.852969 |
248,639 |
C[C@@H]([NH2+]CCN(C)C1CCCCC1)c1ccc2[nH]c(=O)[nH]c2c1
|
[C][C@@H1][Branch1][S][NH2+1][C][C][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2]
| 1.7451 | 0.765277 | 3.730352 |
248,640 |
C[NH+](C)C(C)(C)[C@@H](O)CC[C@@H]1CCCO1
|
[C][NH1+1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@@H1][C][C][C][O][Ring1][Branch1]
| 0.2296 | 0.706563 | 4.386791 |
248,641 |
CC(=O)c1ccc(NC(=O)Cn2nc3ccc(Sc4ccccc4)nn3c2=O)cc1
|
[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][N][N][=C][C][=C][C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][=N][C][Ring1][S][=O][C][=C][Ring2][Ring1][O]
| 2.8835 | 0.478909 | 2.392191 |
248,642 |
C[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)Nc1nccn(C)c1=O
|
[C][C@@H1][Branch1][P][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=N][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O]
| 1.8078 | 0.511014 | 2.755142 |
248,643 |
COC(=O)c1ccc(C)c(NC(=O)C2C[C@H](C)O[C@@H](C)C2)c1
|
[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][C]
| 2.92372 | 0.864462 | 2.863834 |
248,644 |
COC[C@@H]1CCCN1C(=O)Nc1cnccc1C
|
[C][O][C][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][Ring1][=Branch1][C]
| 2.03272 | 0.895686 | 2.677497 |
248,645 |
Cc1ccc(NC(=O)N(C)Cc2[nH+]ccn2C)cc1C
|
[C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=NH1+1][C][=C][N][Ring1][Branch1][C][C][=C][Ring2][Ring1][C][C]
| 2.11994 | 0.918198 | 3.254352 |
248,646 |
O=C1C[C@H]2C=CC[C@H]2[C@@H](CI)O1
|
[O][=C][C][C@H1][C][=C][C][C@H1][Ring1][Branch1][C@@H1][Branch1][Ring1][C][I][O][Ring1][O]
| 1.9292 | 0.318769 | 4.383973 |
248,647 |
Cc1ccc(NC(=O)N(C)Cc2[nH+]ccn2C)cc1F
|
[C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=NH1+1][C][=C][N][Ring1][Branch1][C][C][=C][Ring2][Ring1][C][F]
| 1.95062 | 0.92081 | 3.306436 |
248,648 |
CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CC[NH+](C)CC3)o2)cc1
|
[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][O][Ring1][=C][C][=C][Ring2][Ring1][Ring2]
| -0.20172 | 0.820166 | 3.454164 |
248,649 |
CN(C)C(=O)c1ccc(N2CCC[C@H]2CCCO)nn1
|
[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][C][C][C][C@H1][Ring1][Branch1][C][C][C][O][N][=N][Ring1][#C]
| 0.9197 | 0.880016 | 2.951808 |
248,650 |
Cc1noc(C)c1CSc1ccc([N+](=O)[O-])c2cccnc12
|
[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][=C][N][=C][Ring1][=N][Ring1][=Branch1]
| 4.04014 | 0.395483 | 2.490638 |
248,651 |
CCc1csc(CNC(=O)c2ccc(-c3nc[nH]n3)cc2)n1
|
[C][C][C][=C][S][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][O][=N][Ring2][Ring1][Ring2]
| 2.4206 | 0.757491 | 2.69642 |
248,652 |
CC(C)N1C[C@@H](C(=O)N2CCC[C@H]3CCCC[C@@H]32)CC1=O
|
[C][C][Branch1][C][C][N][C][C@@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring1][P][=O]
| 2.4245 | 0.78401 | 3.248821 |
248,653 |
C[C@@H](Cc1ccc(Cl)cc1)N(C)C(=O)c1ccc2ncccc2c1
|
[C][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
| 4.5914 | 0.665876 | 2.43795 |
248,654 |
CC/C(=C\c1ccc([C@H]2C[C@H]2C)o1)CO
|
[C][C][/C][=Branch1][P][=C][\C][=C][C][=C][Branch1][#Branch1][C@H1][C][C@H1][Ring1][Ring1][C][O][Ring1][=Branch2][C][O]
| 3.1887 | 0.808321 | 3.556607 |
248,655 |
CCCN1CCO[C@H]([C@H]([NH2+]C)c2occc2Br)C1
|
[C][C][C][N][C][C][O][C@H1][Branch1][=C][C@H1][Branch1][Ring1][NH2+1][C][C][O][C][=C][C][=Ring1][Branch1][Br][C][Ring1][#C]
| 1.3872 | 0.901472 | 4.362439 |
248,656 |
O=C(CSc1nnc(-c2cccc(F)c2)n1-c1ccccc1)NCCOc1ccccc1
|
[O][=C][Branch2][Ring1][#C][C][S][C][=N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 4.3607 | 0.291561 | 2.063669 |
248,657 |
O=C(Cc1ccc(O)cc1)N1C[C@@H](C[NH+]2CCCC2)[C@@H](CO)C1
|
[O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C@@H1][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][C@@H1][Branch1][Ring1][C][O][C][Ring1][=N]
| -0.3197 | 0.72164 | 4.248205 |
248,658 |
Cc1ccc(-c2c(C)nn3c(N4CCN(c5cccc[nH+]5)CC4)cc(C)nc23)cc1
|
[C][C][=C][C][=C][Branch2][Ring2][O][C][C][Branch1][C][C][=N][N][C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=NH1+1][Ring1][=Branch1][C][C][Ring1][N][=C][C][Branch1][C][C][=N][C][=Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=N]
| 3.46226 | 0.518019 | 3.19005 |
248,659 |
CC(C)(CNC(=O)N[C@@H]1CCC[C@@H]1C(N)=O)c1cccc(Cl)c1
|
[C][C][Branch1][C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]
| 2.5708 | 0.769365 | 3.112585 |
248,660 |
Cc1ccc([C@H](C)[NH2+][C@@H](C)CC(C)C)s1
|
[C][C][=C][C][=C][Branch1][S][C@H1][Branch1][C][C][NH2+1][C@@H1][Branch1][C][C][C][C][Branch1][C][C][C][S][Ring1][=C]
| 3.11552 | 0.783994 | 4.249881 |
248,661 |
COc1ccc(OC)c(CN(C)C(=O)Nc2ccc(F)cc2F)c1
|
[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][#Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][=Branch1]
| 3.6459 | 0.882847 | 1.952095 |
248,662 |
CCc1c(N)nnn1CC[NH+]1CCCCC1
|
[C][C][C][=C][Branch1][C][N][N][=N][N][Ring1][=Branch1][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1]
| -0.5085 | 0.752793 | 4.476926 |
248,663 |
COc1cccc(C(=O)N2CCN(C(=O)c3c[nH]c(=O)[nH]c3=O)CC2)c1
|
[C][O][C][=C][C][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][C][Ring1][S][=C][Ring2][Ring1][Branch2]
| -0.33 | 0.807296 | 2.139352 |
248,664 |
CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)COc1ccccc1[N+](=O)[O-]
|
[C][C][S@][=Branch1][C][=O][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1]
| 2.1696 | 0.599481 | 3.443066 |
248,665 |
CN1C(=O)[C@]2(CCN(C(=O)CCc3ccccc3)C2)c2ccccc21
|
[C][N][C][=Branch1][C][=O][C@][Branch2][Ring1][#Branch1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2]
| 2.7659 | 0.861021 | 3.072417 |
248,666 |
C[C@@H](NC(=O)[C@@H](C)[NH+]1CCC(C(=O)Nc2ccccc2)CC1)c1ccccc1
|
[C][C@@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][NH1+1][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 2.1859 | 0.721582 | 3.586079 |
248,667 |
CCn1cnnc1C1CCN(C(=O)c2cc([N+](=O)[O-])c(C)s2)CC1
|
[C][C][N][C][=N][N][=C][Ring1][Branch1][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][C][C][S][Ring1][=Branch2][C][C][Ring1][P]
| 2.59592 | 0.622812 | 2.710439 |
248,668 |
CCC[NH+](C1C[C@@H]2CC[C@H](C1)[NH2+]2)[C@@H](C)C1(C)CC1
|
[C][C][C][NH1+1][Branch1][#C][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][NH2+1][Ring1][=Branch1][C@@H1][Branch1][C][C][C][Branch1][C][C][C][C][Ring1][Ring2]
| 0.7267 | 0.732043 | 7.043044 |
248,669 |
CC[C@H](C)Oc1ccc(C[NH2+]C(C)C)cc1
|
[C][C][C@H1][Branch1][C][C][O][C][=C][C][=C][Branch1][Branch2][C][NH2+1][C][Branch1][C][C][C][C][=C][Ring1][O]
| 2.3357 | 0.786121 | 3.472982 |
248,670 |
CC(=O)c1cccc(O[C@@H](C)C(=O)Nc2cc(C(=O)N(C)C)ccc2Cl)c1
|
[C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Ring1][O][Cl][=C][Ring2][Ring1][Branch2]
| 3.6504 | 0.745917 | 2.414259 |
248,671 |
Cn1ncc2c(=O)n(Cc3ccc(NN)nc3)nnc21
|
[C][N][N][=C][C][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][N][N][N][=C][Ring1][Branch2][N][=N][C][=Ring1][S][Ring2][Ring1][Ring1]
| -0.7461 | 0.497214 | 2.616207 |
248,672 |
C[C@H]1CCCC[C@@H]1OCCN1CCOC[C@@H]1C#N
|
[C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][C][C][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][#N]
| 1.80608 | 0.770557 | 3.764503 |
248,673 |
O=c1c2ccccc2nc(N/N=C/c2ccc(Cl)o2)n1-c1ccccc1
|
[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][=C][N][/N][=C][/C][=C][C][=C][Branch1][C][Cl][O][Ring1][=Branch1][N][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 4.0781 | 0.42103 | 2.362489 |
248,674 |
C[C@@H]1CN(C(=O)c2c(F)cc(F)cc2F)CC[C@@H]1[NH3+]
|
[C][C@@H1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][C][C][C@@H1][Ring1][P][NH3+1]
| 1.1964 | 0.830876 | 3.698484 |
248,675 |
CC(C)CC[C@@H](C)NC(=O)C1=NN(C)C(=O)CC1
|
[C][C][Branch1][C][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Ring1][Branch2]
| 1.5355 | 0.815001 | 2.923198 |
248,676 |
COC(=O)c1cc(NC(=O)c2cccc3c2OCCO3)c(F)cc1F
|
[C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1][=C][Branch1][C][F][C][=C][Ring2][Ring1][Ring2][F]
| 2.7749 | 0.857825 | 2.233508 |
248,677 |
C[C@@H](C[C@H](O)c1ccco1)NS(=O)(=O)Cc1ccccc1
|
[C][C@@H1][Branch1][=N][C][C@H1][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 2.2112 | 0.82387 | 3.036362 |
248,678 |
O=C(N[C@H](C(=O)[O-])c1ccccc1F)c1ccc(C[NH+]2CCCCC2)cc1
|
[O][=C][Branch2][Ring1][Ring1][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=N]
| 0.6155 | 0.797359 | 3.915415 |
248,679 |
COc1cc(Br)c(CC(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)cc1OC
|
[C][O][C][=C][C][Branch1][C][Br][=C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O][C][=C][Ring2][Ring1][Branch2][O][C]
| 4.0719 | 0.574886 | 2.69783 |
248,680 |
CC(C)CNC(=O)[C@H]1CC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
|
[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch2][Ring1][=C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][C][Ring2][Ring1][Branch1]
| 3.8449 | 0.726613 | 2.854859 |
248,681 |
CN(C(=O)CCCCCc1cccs1)c1cccc(C#N)c1
|
[C][N][Branch1][P][C][=Branch1][C][=O][C][C][C][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2]
| 4.38568 | 0.681646 | 2.250668 |
248,682 |
CCC(C)(C)[C@H]1CC[C@H](C(=O)[O-])[C@H](SC[C@@H](C)CO)C1
|
[C][C][C][Branch1][C][C][Branch1][C][C][C@H1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@H1][Branch1][=Branch2][S][C][C@@H1][Branch1][C][C][C][O][C][Ring1][#C]
| 2.319 | 0.784842 | 4.45265 |
248,683 |
Cn1cc[nH+]c1-c1ccc(N2CCC[C@H](OCc3cccnc3)C2)nn1
|
[C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][C][C][C@H1][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=C][N][=N][Ring2][Ring1][Ring2]
| 1.8768 | 0.706296 | 3.7597 |
248,684 |
Cc1cncc(NC(=O)c2ccc(N3CCCCC3=O)cc2)c1
|
[C][C][=C][N][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][=C][Ring2][Ring1][=Branch1]
| 3.15922 | 0.933806 | 1.996428 |
248,685 |
O=C(c1ccc(COCC(F)(F)F)cc1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1
|
[O][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][C][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N][N][C][C][N][Branch2][Ring1][C][C][C][=C][C][=Branch1][C][=O][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][#Branch2][C][C][Ring1][P]
| 2.7929 | 0.555671 | 2.510395 |
248,686 |
Cc1ccc(-c2nc(C[NH2+][C@H](C)c3nnc4ccccn34)co2)cc1
|
[C][C][=C][C][=C][Branch2][Ring1][#C][C][=N][C][Branch2][Ring1][Ring2][C][NH2+1][C@H1][Branch1][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=C][O][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2]
| 2.51732 | 0.60769 | 3.570758 |
248,687 |
CC(C)NC(=O)CNC(=O)COc1cc(Cl)ccc1Cl
|
[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl]
| 2.013 | 0.846985 | 1.8927 |
248,688 |
COC(=O)c1sc(NC(=O)c2ccc(N(C)C)cc2)c(C(=O)OC)c1C
|
[C][O][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=Ring2][Ring1][Branch1][C]
| 2.94802 | 0.80039 | 2.091725 |
248,689 |
CC(C)COc1cncc(N2C[C@H]3CC[C@@H]2C3)n1
|
[C][C][Branch1][C][C][C][O][C][=C][N][=C][C][Branch1][N][N][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1][=N][Ring1][=N]
| 2.5001 | 0.818131 | 4.113511 |
248,690 |
C[C@H]1CCCC[C@H]1NC(=O)NC(=O)C[NH+](CCO)Cc1ccccc1
|
[C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][NH1+1][Branch1][Ring2][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0.4683 | 0.589948 | 4.077093 |
248,691 |
Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3O)n2N)cc1
|
[C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][Ring1][N][N][C][=C][Ring2][Ring1][Branch2]
| 2.40372 | 0.479393 | 2.070359 |
248,692 |
C[C@H]1Cc2ccccc2N1C(=O)c1ccc(Br)c(S(=O)(=O)N(C)C)c1
|
[C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][=N]
| 3.2908 | 0.748537 | 2.665248 |
248,693 |
CCOC(=O)[C@H]1CC=CCC1
|
[C][C][O][C][=Branch1][C][=O][C@H1][C][C][=C][C][C][Ring1][=Branch1]
| 1.9058 | 0.451017 | 2.713168 |
248,694 |
CCc1ccccc1CNC(=O)CNC(=O)NCc1ccc(F)cc1
|
[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
| 2.5037 | 0.721979 | 1.874765 |
248,695 |
CNC(=O)c1ccc(OC)c(NC(=O)c2ccc3[nH]c(C)c(C)c3c2)c1
|
[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][Branch1][C][C][=C][Branch1][C][C][C][Ring1][#Branch1][=C][Ring1][O][=C][Ring2][Ring1][=Branch1]
| 3.40524 | 0.660011 | 2.022841 |
248,696 |
CCC1(CNC(=O)N2CCN(c3ccc(C(N)=O)cc3)CC2)CC1
|
[C][C][C][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][C][Ring1][#C][C][C][Ring2][Ring1][=Branch1]
| 1.8073 | 0.870062 | 2.251891 |
248,697 |
O=c1[nH]c(=S)n(C2CCCC2)c2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)c12
|
[O][=C][NH1][C][=Branch1][C][=S][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][O][Ring1][P]
| 5.90839 | 0.512567 | 2.542805 |
248,698 |
CC(=O)N1CSC[C@@H]1C(=O)N1CCN(C[C@@H](O)C(C)(C)C)CC1
|
[C][C][=Branch1][C][=O][N][C][S][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][C@@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N]
| 0.459 | 0.823255 | 3.382826 |
248,699 |
CCCN(CCC)c1ccc([C@H](C)[NH2+]C)c(O)c1
|
[C][C][C][N][Branch1][Ring2][C][C][C][C][=C][C][=C][Branch1][#Branch1][C@H1][Branch1][C][C][NH2+1][C][C][Branch1][C][O][=C][Ring1][O]
| 2.2728 | 0.781783 | 3.631921 |
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