smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CC(C)C[C@@](C)(CN)N1CC[C@@H](C2CN(C(=O)OC(C)(C)C)C2)C1 | 2,018,839,134 | [C][C][Branch1][C][C][C][C@@][Branch1][C][C][Branch1][Ring1][C][N][N][C][C][C@@H1][Branch2][Ring1][=Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O][C][Ring1][S] |
O=C1NCCN1[C@]1(C(=O)O)CC[C@H]2CCC[C@H]21 | 2,304,823,448 | [O][=C][N][C][C][N][Ring1][Branch1][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][O] |
COc1nc(C)cc(CN2CCC(=O)C2(C)C)n1 | 2,056,316,524 | [C][O][C][=N][C][Branch1][C][C][=C][C][Branch1][S][C][N][C][C][C][=Branch1][C][=O][C][Ring1][=Branch1][Branch1][C][C][C][=N][Ring1][S] |
CSCCCN(C)c1nnc(C(C)(C)C)n1CC[C@H](N1CCOCC1)C(F)(F)F | 1,698,423,991 | [C][S][C][C][C][N][Branch1][C][C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][=Branch2][C][C][C@H1][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |
C=C[C@@](C)(O)CC(=O)NC[C@]1(C)CN(c2nccnc2C#N)CCO1 | 1,092,746,332 | [C][=C][C@@][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][C][N][Branch1][O][C][=N][C][=C][N][=C][Ring1][=Branch1][C][#N][C][C][O][Ring1][#C] |
CC[C@@H](C)[C@H](NC(=O)C(C)(C)F)C(=O)OC | 309,184,732 | [C][C][C@@H1][Branch1][C][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][F][C][=Branch1][C][=O][O][C] |
CCNc1cccnc1C(=O)N1C[C@@H](CC(=O)OC)c2ccccc21 | 1,649,327,557 | [C][C][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C] |
CC(C)[S@](=O)N1C[C@@H]2CCCC[C@@]2(CO)C1 | 2,212,377,438 | [C][C][Branch1][C][C][S@][=Branch1][C][=O][N][C][C@@H1][C][C][C][C][C@@][Ring1][=Branch1][Branch1][Ring1][C][O][C][Ring1][O] |
CN1CCN(CCCNC(=O)c2ccc(Br)c(S(=O)(=O)N(C)C)c2)CC1 | 71,804,692 | [C][N][C][C][N][Branch2][Ring2][C][C][C][C][N][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][C][C][Ring2][Ring1][=Branch2] |
O=C1CCCC[C@@H](CC(=O)C(c2nc3ccccc3s2)c2nc3ccccc3s2)N1 | 467,185,648 | [O][=C][C][C][C][C][C@@H1][Branch2][Ring2][Ring1][C][C][=Branch1][C][=O][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][Ring2][Ring1][=N] |
Cn1ncc([C@@H](O)[C@H](CN)c2ccccc2)c1F | 2,220,172,768 | [C][N][N][=C][C][Branch2][Ring1][C][C@@H1][Branch1][C][O][C@H1][Branch1][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][F] |
Cc1ccncc1CC(=O)N[C@]1(C)CCN(C(=O)C[C@@H](C)C(C)C)C1 | 1,432,576,370 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C@][Branch1][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][Branch1][C][C][C][C][Ring1][=C] |
CCN1CCCC[C@@H]1CNC(=O)NCC1C[C@@H]2CC[C@H](C1)S2 | 917,891,647 | [C][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][S][Ring1][=Branch1] |
COc1cc(NCCCO)c(N)cc1F | 82,474,336 | [C][O][C][=C][C][Branch1][=Branch1][N][C][C][C][O][=C][Branch1][C][N][C][=C][Ring1][N][F] |
C=CC(=O)NCCC(=O)N(C)C[C@@H](C)CC | 269,422,691 | [C][=C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch1][C][C][C][C] |
N=c1cccc(NCC[C@H]2CCCNC2)[nH]1 | 1,981,905,425 | [N][=C][C][=C][C][=C][Branch1][N][N][C][C][C@H1][C][C][C][N][C][Ring1][=Branch1][NH1][Ring1][#C] |
CC[C@@H](CCNC(=O)OC(C)(C)C)CC[C@@H](N)CC(C)(C)CC | 713,355,614 | [C][C][C@@H1][Branch1][P][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][N][C][C][Branch1][C][C][Branch1][C][C][C][C] |
Cc1sccc1[C@@H](C[C@H](C)N)OCC(=O)O | 1,899,655,772 | [C][C][S][C][=C][C][=Ring1][Branch1][C@@H1][Branch1][#Branch1][C][C@H1][Branch1][C][C][N][O][C][C][=Branch1][C][=O][O] |
NC[C@@H]1CCCN(c2nccc3cccnc23)C1 | 687,728,924 | [N][C][C@@H1][C][C][C][N][Branch1][#C][C][=N][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][S] |
CCOCCn1c(Cc2ccsc2)nnc1N1CCC(C(=O)N2CCC(C)CC2)CC1 | 1,516,740,692 | [C][C][O][C][C][N][C][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][=N][N][=C][Ring1][O][N][C][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][#C] |
CCN(C)c1nnc(-c2sc(N3CCOCC3)nc2C)n1CC[C@H]1CCO[C@H](C)C1 | 1,547,324,775 | [C][C][N][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][Ring1][C][S][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=Ring1][O][C][N][Ring1][P][C][C][C@H1][C][C][O][C@H1][Branch1][C][C][C][Ring1][#Branch1] |
CO[C@@H]1CC([C@@H]2CC[C@H]2O)C[C@H]1OC | 1,887,021,087 | [C][O][C@@H1][C][C][Branch1][Branch2][C@@H1][C][C][C@H1][Ring1][Ring2][O][C][C@H1][Ring1][#Branch2][O][C] |
COc1ccc(OC2CCN(C(=O)[C@@H](C)NC(=O)c3ccc(F)c(F)c3F)CC2)cc1 | 1,869,764,931 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][O][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][C][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=N] |
C1=CCN(c2nnc(CC3CC3)n2CCCN2CCCCC2)CC1 | 1,359,075,552 | [C][=C][C][N][Branch2][Ring1][O][C][=N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][N][Ring1][=Branch2][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2] |
CC(C)n1ccc(N2C[C@]3(C)CNC[C@]3(C)C2)n1 | 2,254,420,478 | [C][C][Branch1][C][C][N][C][=C][C][Branch2][Ring1][Ring1][N][C][C@][Branch1][C][C][C][N][C][C@][Ring1][=Branch1][Branch1][C][C][C][Ring1][#Branch2][=N][Ring1][#C] |
C[C@@H](C(=O)O)C(=O)Nc1cccc(C2(N)CC2)c1 | 1,972,752,513 | [C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][N][C][C][Ring1][Ring2][=C][Ring1][#Branch2] |
CCOC(=O)N1CC[C@H](NC(=O)Nc2ccc3sncc3c2)C1 | 194,247,759 | [C][C][O][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][=C][C][=C][S][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][C] |
CCC(CC)N1C[C@H](C(=O)N2CCCC[C@H]2[C@@H]2CCCN(C(=O)C(F)(F)F)C2)CC1=O | 1,585,820,459 | [C][C][C][Branch1][Ring1][C][C][N][C][C@H1][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C@@H1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][N][C][C][Ring2][Ring1][=Branch2][=O] |
C[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1[C@@H](O)[C@H](N)c1ccc(F)cc1 | 1,920,291,228 | [C][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Ring1][N][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
CC[C@@H]1CCN(C(=O)N[C@H](C)CF)[C@H]1C(=O)O | 1,946,233,544 | [C][C][C@@H1][C][C][N][Branch1][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][F][C@H1][Ring1][N][C][=Branch1][C][=O][O] |
CCCC[C@@H](O)[C@@H](NC)c1nccnc1CC | 2,215,453,930 | [C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][N][C][C][=N][C][=C][N][=C][Ring1][=Branch1][C][C] |
C[C@@H]1C[C@H]1CCCCN1CCN(C)S1(=O)=O | 2,243,056,093 | [C][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][C][N][C][C][N][Branch1][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O] |
C[C@@H](CNCC12CC(CN1C(=O)OC(C)(C)C)C2)Cn1ccnc1 | 865,433,894 | [C][C@@H1][Branch2][Ring1][=C][C][N][C][C][C][C][Branch2][Ring1][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][C][N][C][=C][N][=C][Ring1][Branch1] |
COc1ccc(C(=O)N2CCN(C)CC2)cc1NC(=O)CN1CCc2ccccc2C1=O | 433,551,101 | [C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] |
COc1ccc(-c2nnc(SCc3cccc(NC(C)=O)c3)n2-c2ccccc2)cc1 | 518,710,720 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][=N][N][=C][Branch2][Ring1][Ring1][S][C][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2][N][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=N] |
C=CCNC[C@H]1CN(C(=O)C(C)(C)S(C)(=O)=O)CC[C@H]1C | 1,133,155,299 | [C][=C][C][N][C][C@H1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][C@H1][Ring1][#C][C] |
CC(C)c1noc2nc(-c3ccco3)cc(-c3nc(-c4cccc(N5CCC5=O)c4)no3)c12 | 438,819,870 | [C][C][Branch1][C][C][C][=N][O][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][C][Branch2][Ring1][N][C][=N][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][N][C][C][C][Ring1][Ring2][=O][=C][Ring1][O][=N][O][Ring1][S][=C][Ring2][Ring1][=C][Ring2][Ring1][O] |
C[C@]1(C(=O)N2C[C@@H]3CC=CC[C@H]3C2)CC[C@H](N)C1 | 1,915,959,108 | [C][C@][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch2][C][C][C@H1][Branch1][C][N][C][Ring1][P] |
CC[C@H]1CCCC[C@H]1C(=O)N(CCNC(=O)c1cc[nH]c1)C1CC1 | 1,449,863,988 | [C][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#C][C][C][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] |
CC(C)[C@H](C#N)N1CCN(C(=O)c2cnc([C@@H](C)O)s2)CC1 | 1,362,114,239 | [C][C][Branch1][C][C][C@H1][Branch1][Ring1][C][#N][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch1][C@@H1][Branch1][C][C][O][S][Ring1][Branch2][C][C][Ring1][S] |
Cc1cccnc1C[S@@](=O)[C@@H](C)CCN | 161,895,456 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][S@@][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][N] |
COC(=O)[C@H](N[C@H]1C[C@@H](OC(C)(C)C)C12CCC2)C1(OC)CCC1 | 595,777,976 | [C][O][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Branch2][N][C@H1][C][C@@H1][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][C][C][C][Ring1][Ring2][C][Branch1][Ring1][O][C][C][C][C][Ring1][=Branch1] |
Nc1cc(N)cc(C(=O)O[C@@H]2CC[C@H]3C[C@@H]32)c1 | 2,026,069,684 | [N][C][=C][C][Branch1][C][N][=C][C][Branch1][S][C][=Branch1][C][=O][O][C@@H1][C][C][C@H1][C][C@@H1][Ring1][Ring1][Ring1][=Branch1][=C][Ring1][S] |
COc1c(C)cc(Br)cc1[C@@H](N)[C@H](C)C1CCCCC1 | 2,206,575,686 | [C][O][C][=C][Branch1][C][C][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][C@@H1][Branch1][C][N][C@H1][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1] |
O=C1CC[C@H](NC(=O)C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)[C@H](C2CC2)N1 | 556,528,288 | [O][=C][C][C][C@H1][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][S][C][Ring1][O][=C][Ring1][#C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring2][Ring1][=C] |
Cc1ccc(N2CCC(C(C)(C)CN)CC2)nn1 | 714,486,435 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][N][C][C][Ring1][O][N][=N][Ring1][P] |
COC(=O)C1CCN(C(=O)Nc2ncccc2OCC(=O)Nc2ccc(C)c(C)c2)CC1 | 1,858,813,036 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][N] |
Cc1c[nH]c(CN2CC[C@H](CO)[C@@H]2C)c(C)c1=N | 385,667,541 | [C][C][=C][NH1][C][Branch1][=C][C][N][C][C][C@H1][Branch1][Ring1][C][O][C@@H1][Ring1][#Branch1][C][=C][Branch1][C][C][C][Ring1][S][=N] |
C[C@H](Cc1ccc(O)cc1)N(C)C(=O)NCCCOCC(F)(F)F | 179,238,166 | [C][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F] |
CCN[C@H](CCCOC)Cc1c(Br)c(C)nn1CC | 89,297,317 | [C][C][N][C@H1][Branch1][=Branch1][C][C][C][O][C][C][C][=C][Branch1][C][Br][C][Branch1][C][C][=N][N][Ring1][#Branch1][C][C] |
CCC[C@H](C(=O)O)[C@@]1(N)CCC[C@@H](OC)C1 | 1,927,673,553 | [C][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@][Branch1][C][N][C][C][C][C@@H1][Branch1][Ring1][O][C][C][Ring1][=Branch2] |
C/C=C/CN=c1nc(OCCC)cc[nH]1 | 394,973,557 | [C][/C][=C][/C][N][=C][N][=C][Branch1][Branch1][O][C][C][C][C][=C][NH1][Ring1][#Branch2] |
CC[C@H](O)[C@H](CC)NCCc1cnoc1 | 718,970,036 | [C][C][C@H1][Branch1][C][O][C@H1][Branch1][Ring1][C][C][N][C][C][C][C][=N][O][C][=Ring1][Branch1] |
Cc1n[nH]c(C)c1C(=O)N1CCC[C@](CO)(NC(=O)[C@@H](C)C#N)C1 | 1,056,095,671 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@][Branch1][Ring1][C][O][Branch1][N][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][#N][C][Ring1][#C] |
CCSC[C@H](NC(=O)NCCCc1nn[nH]n1)C(=O)O | 2,157,778,808 | [C][C][S][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][C][N][=N][NH1][N][=Ring1][Branch1][C][=Branch1][C][=O][O] |
C[C@H](NCC(=O)N[C@@H]1CCCC[C@@H]1C)c1cn(-c2ccccc2)nn1 | 185,473,779 | [C][C@H1][Branch1][P][N][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O] |
CN([C@@H](CN)c1ccccn1)[C@@H]1CCC[C@H](NC(=O)OC(C)(C)C)C1 | 2,044,665,583 | [C][N][Branch1][=C][C@@H1][Branch1][Ring1][C][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C@@H1][C][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C] |
CC(C)NS(=O)(=O)c1ccc(NC(=O)N[C@@H](C)c2ccccc2-n2cccn2)cc1 | 470,779,710 | [C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1] |
CNC(=O)CC(=O)N1CC([C@H](C)NC(=O)[C@H](C)SC)C1 | 1,286,183,761 | [C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][Branch1][S][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][C][Ring1][=N] |
C#CCCCOC(=O)c1cnn2c1C[C@H](CNC(C)=O)CC2 | 796,852,574 | [C][#C][C][C][C][O][C][=Branch1][C][=O][C][C][=N][N][C][=Ring1][Branch1][C][C@H1][Branch1][Branch2][C][N][C][Branch1][C][C][=O][C][C][Ring1][O] |
O=C(N[C@H]1CCO[C@]2(CCS(=O)(=O)C2)C1)c1nc(NCc2ccco2)ncc1Cl | 776,001,383 | [O][=C][Branch2][Ring1][Branch2][N][C@H1][C][C][O][C@][Branch1][=N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][Ring1][N][C][=N][C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][=N][C][=C][Ring1][=N][Cl] |
C[C@@]1(OCC2(CO)CC2)CCCNCC1 | 1,913,913,362 | [C][C@@][Branch1][N][O][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch1][C][C][C][N][C][C][Ring1][=C] |
CCc1cccc(NC(=O)Oc2cc(Cl)ccc2Cl)c1 | 397,666 | [C][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][C] |
Cc1nccn(C[C@@H]2C[C@@H]3CC[C@@H]3C2)c1=O | 1,988,181,448 | [C][C][=N][C][=C][N][Branch1][=N][C][C@@H1][C][C@@H1][C][C][C@@H1][Ring1][Ring2][C][Ring1][#Branch1][C][Ring1][=C][=O] |
CCOCCC(=O)N[C@]1(C)CCN(C(=O)CCn2cnnn2)C1 | 1,536,773,894 | [C][C][O][C][C][C][=Branch1][C][=O][N][C@][Branch1][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][N][C][=N][N][=N][Ring1][Branch1][C][Ring1][#C] |
Cc1ncc(CN[C@@H](CO)CNC(=O)C[C@](C)(O)C2CC2)cn1 | 1,382,191,354 | [C][C][=N][C][=C][Branch2][Ring1][O][C][N][C@@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][C@][Branch1][C][C][Branch1][C][O][C][C][C][Ring1][Ring1][C][=N][Ring2][Ring1][=Branch1] |
Cn1cc(NC2CCN(Cc3ccccn3)CC2)c(-c2ccccn2)n1 | 371,801,089 | [C][N][C][=C][Branch2][Ring1][Branch1][N][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2] |
CCCN[C@@H](c1nnn(C)c1C)[C@H](CC)CNC(=O)OC(C)(C)C | 1,945,448,117 | [C][C][C][N][C@@H1][Branch1][N][C][N][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C@H1][Branch1][Ring1][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
COc1cnc([C@@H]2NC[C@@H](C3CCC3)O2)nc1 | 2,307,221,795 | [C][O][C][=C][N][=C][Branch1][S][C@@H1][N][C][C@@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][O][Ring1][=Branch2][N][=C][Ring1][#C] |
COCCCN[C@H](CNC(=O)c1ccc(C)c(C)n1)c1ccccc1 | 1,481,368,777 | [C][O][C][C][C][N][C@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCCN[C@@H]([C@@H]1CCC(C)(C)N1C(=O)OC(C)(C)C)[C@H](C)C(C)C | 2,007,180,831 | [C][C][C][N][C@@H1][Branch2][Ring1][O][C@@H1][C][C][C][Branch1][C][C][Branch1][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][C][C][Branch1][C][C][C] |
C[C@H](C(=O)NC1(CNC(=O)c2ccco2)CCCC1)C(F)(F)F | 1,375,304,587 | [C][C@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][C][C][Ring1][=C][C][Branch1][C][F][Branch1][C][F][F] |
Cc1ncc(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4n[nH]c5ccccc45)C3)C2)cn1 | 1,833,814,031 | [C][C][=N][C][=C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring1][=C][C][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1][C][=N][Ring2][Ring1][#C] |
C[C@@H](CO)N(C)C(=O)[C@H]1C[C@@H](OC(C)(C)C)C1 | 1,909,339,512 | [C][C@@H1][Branch1][Ring1][C][O][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C@@H1][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2] |
CC/C=C/COC(=O)CN1CCCCC1=O | 815,918,429 | [C][C][/C][=C][/C][O][C][=Branch1][C][=O][C][N][C][C][C][C][C][Ring1][=Branch1][=O] |
CCCOc1ccnc(N2C[C@H]3[C@H](N)C[C@H]3C2)n1 | 1,970,641,117 | [C][C][C][O][C][=C][C][=N][C][Branch1][#C][N][C][C@H1][C@H1][Branch1][C][N][C][C@H1][Ring1][Branch1][C][Ring1][Branch2][=N][Ring1][=C] |
Cn1cc(C(=O)NNC(=O)[C@H]2C[C@@H]2C2CCCC2)c2ccccc21 | 845,103,669 | [C][N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] |
O=C(COC(=O)c1ocnc1C(F)F)NC1CCCCCCC1 | 860,396,494 | [O][=C][Branch2][Ring1][Ring1][C][O][C][=Branch1][C][=O][C][O][C][=N][C][=Ring1][Branch1][C][Branch1][C][F][F][N][C][C][C][C][C][C][C][C][Ring1][Branch2] |
Cc1cc(=N[C@@H]2CCN(C(=O)OC(C)(C)C)C23CC3)[nH]c(Cl)n1 | 1,977,601,997 | [C][C][=C][C][=Branch2][Ring1][N][=N][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][C][C][Ring1][Ring1][NH1][C][Branch1][C][Cl][=N][Ring2][Ring1][=Branch1] |
CC(=O)NC(C)(C)C(=O)N[C@@H](C)CCCNC(=O)CC(N)=O | 1,726,297,223 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][N][=O] |
C[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1C(=O)N[C@@H]1C[C@H]2C[C@H]1C[C@H]2O | 1,971,834,156 | [C][C@@H1][C][C@@H1][Ring1][Ring1][C@@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C@@H1][C][C@H1][C][C@H1][Ring1][Branch1][C][C@H1][Ring1][Branch1][O] |
Cc1nnc(N2CCN(S(C)(=O)=O)[C@@H](C)C2)n1CCOc1cccc(C(F)(F)F)n1 | 1,511,895,965 | [C][C][=N][N][=C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C@@H1][Branch1][C][C][C][Ring1][O][N][Ring1][S][C][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2] |
CCN(C(=O)OC(C)(C)C)[C@@H](C)C(=O)N(C[C@@H](C)O)C(C)(C)C | 2,244,899,761 | [C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C@@H1][Branch1][C][C][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@@H]1N(C)CC[C@@]1(SCCCCO)C(=O)O | 1,904,780,775 | [C][C@@H1][N][Branch1][C][C][C][C][C@@][Ring1][=Branch1][Branch1][#Branch1][S][C][C][C][C][O][C][=Branch1][C][=O][O] |
O=C(CCCC(=O)c1ccc2c(c1)OCCO2)Nc1ccn(CC(=O)N2CCOCC2)n1 | 498,289,569 | [O][=C][Branch2][Ring1][Branch2][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][C][C][=C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][N][=Ring1][=C] |
CC(C)C[C@H](O[C@]1(C)C[C@@H]2NCC[C@@H]21)C(=O)O | 2,213,363,597 | [C][C][Branch1][C][C][C][C@H1][Branch1][S][O][C@][Branch1][C][C][C][C@@H1][N][C][C][C@@H1][Ring1][Branch1][Ring1][Branch2][C][=Branch1][C][=O][O] |
CC(C)(C)OC(=O)N1C[C@H](OC(C)(C)C)C[C@H]1[C@]1(N)CC1(F)F | 1,952,368,089 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@H1][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][#Branch2][C@][Branch1][C][N][C][C][Ring1][Ring2][Branch1][C][F][F] |
CCOc1ccc(C(=O)N2CCO[C@]3(CCN(C(=O)c4[nH]cc5c4CCC5)C3)C2)nn1 | 1,779,998,712 | [C][C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][O][C@][Branch2][Ring1][=Branch2][C][C][N][Branch1][P][C][=Branch1][C][=O][C][NH1][C][=C][C][=Ring1][Branch1][C][C][C][Ring1][Branch1][C][Ring1][#C][C][Ring2][Ring1][Ring2][N][=N][Ring2][Ring1][N] |
COc1ccc(CCN[C@@H]2COC[C@@H]2C)cn1 | 1,332,430,660 | [C][O][C][=C][C][=C][Branch1][N][C][C][N][C@@H1][C][O][C][C@@H1][Ring1][Branch1][C][C][=N][Ring1][#C] |
CCC[C@@H]1C[C@H]1CNC(=O)[C@@]1(COCc2ccccc2)CCNC1 | 1,910,642,851 | [C][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][N][C][=Branch1][C][=O][C@@][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][Ring1][=C] |
Cc1ccc(-c2nc(CC(=O)N3CC4(CCOCC4)C3)cs2)o1 | 646,008,792 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][=N][C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=Branch2][=C][S][Ring1][P][O][Ring2][Ring1][=Branch1] |
CN(CCCNCCO)C1[C@H]2CCC[C@H]1CC2 | 2,303,239,564 | [C][N][Branch1][Branch2][C][C][C][N][C][C][O][C][C@H1][C][C][C][C@H1][Ring1][=Branch1][C][C][Ring1][#Branch1] |
C[C@H](NCCC(C)(C)C)[C@@H](C)NC(=O)c1ccc2c(c1)NC(=O)CO2 | 1,393,934,231 | [C][C@H1][Branch1][N][N][C][C][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2] |
Cc1cc(S(N)(=O)=O)ccc1CNC(=O)C(=O)Nc1ccc(OC[C@@H]2CCCO2)cc1 | 562,593,351 | [C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=N] |
CCO[C@@](C)(CC)[C@H](N)Cc1ncnn1CC | 163,807,892 | [C][C][O][C@@][Branch1][C][C][Branch1][Ring1][C][C][C@H1][Branch1][C][N][C][C][=N][C][=N][N][Ring1][Branch1][C][C] |
O=C(c1cc2cccn2cn1)N1CC[C@H]2[C@@H]1CCN2C(=O)[C@@H]1CCc2nc(O)nc(O)c2C1 | 1,848,215,340 | [O][=C][Branch1][=C][C][=C][C][=C][C][=C][N][Ring1][Branch1][C][=N][Ring1][=Branch2][N][C][C][C@H1][C@@H1][Ring1][Branch1][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][=N][C][Branch1][C][O][=N][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][N] |
CO[C@@H]1CNC[C@@H](N[C@@H]2CC[C@H]3CC[C@H]2C3)C1 | 2,304,073,090 | [C][O][C@@H1][C][N][C][C@@H1][Branch1][=C][N][C@@H1][C][C][C@H1][C][C][C@H1][Ring1][#Branch1][C][Ring1][Branch1][C][Ring1][#C] |
CCN[C@@H](c1cncn1CC)[C@H](O)c1cn[nH]c1 | 1,918,454,481 | [C][C][N][C@@H1][Branch1][#Branch2][C][=C][N][=C][N][Ring1][Branch1][C][C][C@H1][Branch1][C][O][C][C][=N][NH1][C][=Ring1][Branch1] |
Cc1cc(F)c(NC(=O)/C=C/CN)cc1F | 304,430,417 | [C][C][=C][C][Branch1][C][F][=C][Branch1][#Branch2][N][C][=Branch1][C][=O][/C][=C][/C][N][C][=C][Ring1][=C][F] |
CC[C@H](Cn1c([C@@H]2CCOC2)nnc1N1CCC[C@H](N2CCCS2(=O)=O)C1)OC | 1,513,481,773 | [C][C][C@H1][Branch2][Ring2][#Branch1][C][N][C][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][=N][N][=C][Ring1][#Branch2][N][C][C][C][C@H1][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][C][Ring1][=N][O][C] |