smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
C[C@@H]1[C@H]2CC[C@@H](C[C@H]1OCCC1CC(O)C1)N2 | 2,304,378,381 | [C][C@@H1][C@H1][C][C][C@@H1][Branch1][P][C][C@H1][Ring1][#Branch1][O][C][C][C][C][C][Branch1][C][O][C][Ring1][Branch1][N][Ring1][#C] |
CNC[C@@H](C)N1CCO[C@@](C)(C2CC2)C1 | 694,839,287 | [C][N][C][C@@H1][Branch1][C][C][N][C][C][O][C@@][Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][#Branch2] |
Cc1n[nH]cc1C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc4c(s3)CCC4)C2)C1 | 1,838,677,966 | [C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C@][Branch2][Ring1][=C][C][O][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1][C][Ring1][P][C][Ring2][Ring1][=Branch1] |
C[C@@H](c1ncccc1O)N1CCN2CC[C@H]1C2 | 2,025,131,961 | [C][C@@H1][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][O][N][C][C][N][C][C][C@H1][Ring1][#Branch1][C][Ring1][Branch1] |
C[C@H](OCC1CC1)C(=O)NCCN(C)C(=O)[C@H]1CCNC1=O | 1,580,674,568 | [C][C@H1][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][N][C][Ring1][Branch1][=O] |
COC[C@@H](O)CN(C)c1ccc(C)c(OC)c1 | 2,214,881,406 | [C][O][C][C@@H1][Branch1][C][O][C][N][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2] |
COC(C)(C)C1(C[C@H](O)[C@H]2CN(C(=O)OC(C)(C)C)CCO2)CC1 | 2,303,760,643 | [C][O][C][Branch1][C][C][Branch1][C][C][C][Branch2][Ring1][=N][C][C@H1][Branch1][C][O][C@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][O][Ring1][=N][C][C][Ring2][Ring1][Ring1] |
CCCC(=O)N[C@H](C)C(=O)N[C@H]1CCc2nc(NC(=O)[C@H](C)n3cncn3)sc2C1 | 1,826,788,757 | [C][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][=C][Branch1][P][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=N][C][=N][Ring1][Branch1][S][C][=Ring1][#C][C][Ring2][Ring1][Ring1] |
CCCc1n[nH]cc1C(=O)NCCN(CC)Cc1c(C)nsc1C | 1,420,398,948 | [C][C][C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring1][C][C][C][C][C][Branch1][C][C][=N][S][C][=Ring1][=Branch1][C] |
CC(=O)N1CC[C@@H](CNC(=O)c2ccccc2SC(F)(F)F)C1 | 846,166,609 | [C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Ring2] |
CCCN(C(=O)CC1=CCCCC1)[C@@H]1CCN(C(=O)[C@@H]2CCCO2)C1 | 1,721,283,874 | [C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][C][C][C][Ring1][=Branch1][C@@H1][C][C][N][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][O][Ring1][Branch1][C][Ring1][N] |
Cc1nccnc1CNCCN(CCO)C(=O)[C@H]1CCN(C)C1 | 1,672,708,342 | [C][C][=N][C][=C][N][=C][Ring1][=Branch1][C][N][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1] |
CCN(CCNC(=O)Cn1ccnc1)[C@H]1CCCc2ccc(F)cc21 | 1,372,489,796 | [C][C][N][Branch1][S][C][C][N][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1][C@H1][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O] |
Cc1nccn1CC(=O)N1CC[C@@H](CNC(=O)c2ccc3ncnn3c2)[C@@H]1c1cccnc1 | 1,810,057,946 | [C][C][=N][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][=C][C][=N][C][=N][N][Ring1][Branch1][C][=Ring1][=Branch2][C@@H1][Ring2][Ring1][C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
O=C(O)CCc1cccc(N2CCNCC2)c1 | 213,241,605 | [O][=C][Branch1][C][O][C][C][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=C][Ring1][N] |
CN(C)S(=O)(=O)c1ccsc1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 | 599,469,462 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] |
C=CCNC(=O)[C@@H](C)NC[C@@H](C)NC(=O)c1cc(C)c(C)cn1 | 1,754,235,629 | [C][=C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=N][Ring1][Branch2] |
COCCN1CC[C@](O)(CC2[C@H](C)[C@H]2C)C1 | 1,977,302,744 | [C][O][C][C][N][C][C][C@][Branch1][C][O][Branch1][O][C][C][C@H1][Branch1][C][C][C@H1][Ring1][Ring2][C][C][Ring1][N] |
CN(C)c1nc(N[C@@H]2CC[C@@H]3CC[C@@H]32)ncc1N | 2,039,922,870 | [C][N][Branch1][C][C][C][=N][C][Branch1][=N][N][C@@H1][C][C][C@@H1][C][C][C@@H1][Ring1][Ring2][Ring1][#Branch1][=N][C][=C][Ring1][=C][N] |
CCc1cccc(CC(=O)N[C@H]2CCN(CCCOC)[C@H](C)C2)c1 | 1,281,671,496 | [C][C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][=Branch1][C][C][C][O][C][C@H1][Branch1][C][C][C][Ring1][N][=C][Ring2][Ring1][=Branch1] |
CC12COC([C@H](O)C[C@@]34CCOC[C@H]3C4)(C1)C2 | 2,025,087,753 | [C][C][C][O][C][Branch1][P][C@H1][Branch1][C][O][C][C@@][C][C][O][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch1][Branch1][Ring2][C][Ring1][#C][C][Ring1][S] |
CS[C@H]1CCCN([C@@H](C)COCCN)CC1 | 395,573,439 | [C][S][C@H1][C][C][C][N][Branch1][#Branch2][C@@H1][Branch1][C][C][C][O][C][C][N][C][C][Ring1][=C] |
CNC(=O)[C@H](C)CN(C)c1nnc([C@@H]2CCOC2)n1Cc1ccc(CS(C)(=O)=O)cc1 | 1,711,306,194 | [C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][=N][N][=C][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O] |
CCN(CCCNC(=O)CC(C)(C)CC)C(=O)c1cnc(C)cn1 | 1,352,169,252 | [C][C][N][Branch2][Ring1][Ring1][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][C][=N][Ring1][#Branch1] |
COC1CC(NC(=O)N[C@H](CSCC(=O)O)C(=O)O)C1 | 2,288,514,986 | [C][O][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][S][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][Ring2][Ring1][C] |
C[C@@H](C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc(O)n(C)n3)[C@H]2C1)c1ccc(O)cc1 | 1,785,591,749 | [C][C@@H1][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][C@H1][C][O][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][O][N][Branch1][C][C][N][=Ring1][#Branch1][C@H1][Ring1][S][C][Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] |
O=C(Nc1ccc2nc(C(F)F)[nH]c2c1)N(Cc1ccccc1)C[C@@H](O)c1ccccc1 | 806,369,449 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][N][=C][Branch1][=Branch1][C][Branch1][C][F][F][NH1][C][Ring1][Branch2][=C][Ring1][N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC[C@H](C)[C@@H](O)CN[C@H]1CCC(=O)NC1(C)C | 495,045,323 | [C][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][N][C@H1][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][Branch1][C][C][C] |
N[C@H](c1ccncc1)C(F)(F)[C@@H]1CCOC1 | 1,986,766,243 | [N][C@H1][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][C@@H1][C][C][O][C][Ring1][Branch1] |
COc1cccc(OCCNCCN(C)C(=O)C2[C@@H]3CCCC[C@@H]23)c1 | 1,481,217,568 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][O][C][C][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C@@H1][C][C][C][C][C@@H1][Ring1][#Branch1][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] |
NC1(CCCN(CCO)C2CCC2)CCC1 | 1,994,823,632 | [N][C][Branch1][S][C][C][C][N][Branch1][Ring2][C][C][O][C][C][C][C][Ring1][Ring2][C][C][C][Ring1][#C] |
CON(C)C(=O)C(C)(C)[C@H](N)C(C)C | 713,101,809 | [C][O][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][N][C][Branch1][C][C][C] |
Nc1cc(OCC2CCOCC2)ccn1 | 227,671,474 | [N][C][=C][C][Branch1][O][O][C][C][C][C][O][C][C][Ring1][=Branch1][=C][C][=N][Ring1][=C] |
CCN[C@H](c1ccc[nH]1)[C@H](O)[C@H](CNC(=O)OC(C)(C)C)C(C)C | 1,922,431,884 | [C][C][N][C@H1][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][C@H1][Branch1][C][O][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][C] |
OC[C@H](N[C@@H]1CO[C@H](C2CC2)C1)C(F)(F)F | 1,937,310,819 | [O][C][C@H1][Branch1][S][N][C@@H1][C][O][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][F] |
CCOc1ccc(C)cc1[C@H](C)NC(=O)C(=O)N1CCCC[C@@H]1C | 170,350,721 | [C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C] |
CCc1ncncc1CC1(N)CCOCC1 | 1,984,209,884 | [C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][Branch1][C][N][C][C][O][C][C][Ring1][#Branch1] |
COc1cc([C@H](C)N[C@H](c2ccccc2C)C(C)(C)C)ccc1S(=O)(=O)C(F)F | 766,510,812 | [C][O][C][=C][C][Branch2][Ring1][#Branch2][C@H1][Branch1][C][C][N][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][F] |
O=C(NC[C@@H]1CCN(CCCCCF)C1)c1snnc1C1CC1 | 1,317,528,413 | [O][=C][Branch2][Ring1][C][N][C][C@@H1][C][C][N][Branch1][#Branch1][C][C][C][C][C][F][C][Ring1][O][C][S][N][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] |
CC(C)(C)OC(=O)N1CCC=C(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)c2cocn2)C3)C1 | 1,793,871,862 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][O][C][=N][Ring1][Branch1][C][Ring1][#C][C][Ring2][Ring1][=Branch2] |
CNC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)NCCOC)ccc2Cl)c1 | 913,404,596 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Ring1][=C][Cl][=C][Ring2][Ring1][Branch2] |
C[C@H](C1CC1)n1nccc1NC(=O)CNC(=O)c1ccc(F)c(F)c1 | 187,620,965 | [C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] |
CCc1nccnc1[C@@H](O)[C@@H]1CCCCN1 | 2,211,665,898 | [C][C][C][=N][C][=C][N][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C@@H1][C][C][C][C][N][Ring1][=Branch1] |
CC(C)Oc1cccc([C@@H](NCC2(N[C@H](C)c3ccccc3)CCOCC2)C(F)F)c1 | 684,835,814 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C@@H1][Branch2][Ring1][#Branch2][N][C][C][Branch1][=C][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][C][Ring1][#C][C][Branch1][C][F][F][=C][Ring2][Ring1][O] |
C1=C[C@@H](CN2CCNCC23CCOCC3)CC1 | 1,876,114,056 | [C][=C][C@@H1][Branch1][P][C][N][C][C][N][C][C][Ring1][=Branch1][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][P] |
Cc1cccc2cnc(C3(N)CCC3)n12 | 257,852,207 | [C][C][=C][C][=C][C][=C][N][=C][Branch1][#Branch2][C][Branch1][C][N][C][C][C][Ring1][Branch1][N][Ring1][=C][Ring1][#Branch2] |
COC[C@H]1CC[C@H](N(C)C[C@H](N)CSC)C1 | 1,975,723,411 | [C][O][C][C@H1][C][C][C@H1][Branch1][=N][N][Branch1][C][C][C][C@H1][Branch1][C][N][C][S][C][C][Ring1][=N] |
CCc1nn(C)c(C(=O)N(C)C[C@H]2CC2(C)C)c1Br | 1,877,183,232 | [C][C][C][=N][N][Branch1][C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][C][C][Ring1][Ring1][Branch1][C][C][C][=C][Ring1][S][Br] |
C[C@H](CC(=O)N[C@H]1CCN(Cc2cnon2)CC(C)(C)C1)C1CC1 | 1,365,906,357 | [C][C@H1][Branch2][Ring1][S][C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][=Branch2][C][C][C][=N][O][N][=Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#C][C][C][C][Ring1][Ring1] |
CCCC(=O)NCCc1ccc(CNC(=O)[C@@H]2CCCOCC2)cc1 | 1,454,897,724 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][O][C][C][Ring1][#Branch1][C][=C][Ring1][P] |
CN(Cc1ccccc1)C(=O)CNC(=O)NCC(C)(C)C#N | 351,833,208 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][#N] |
CN[C@@H](CS(=O)(=O)N(C)C)C1CCCCC1 | 1,936,589,067 | [C][N][C@@H1][Branch1][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][C][Ring1][=Branch1] |
Cc1cn(C)nc1CN[C@@H](CO)CC(C)(C)C | 723,934,353 | [C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][N][C@@H1][Branch1][Ring1][C][O][C][C][Branch1][C][C][Branch1][C][C][C] |
Cc1nn(C(C)C)cc1CN1CCCC(=O)C1 | 1,940,185,212 | [C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][Branch2][C][N][C][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1] |
CCc1c(C)nn(Cc2cc(=N)[nH]c(C)n2)c1C | 2,073,469,072 | [C][C][C][C][Branch1][C][C][=N][N][Branch1][S][C][C][=C][C][=Branch1][C][=N][NH1][C][Branch1][C][C][=N][Ring1][Branch2][C][=Ring1][#C][C] |
CC[C@H](CN(C)C)NC1CCC(N(C)C)CC1 | 1,942,694,492 | [C][C][C@H1][Branch1][#Branch1][C][N][Branch1][C][C][C][N][C][C][C][C][Branch1][=Branch1][N][Branch1][C][C][C][C][C][Ring1][=Branch2] |
CC(C)(O)[C@@H]1CCN([C@H]2CCC[C@@H](N)C2)C1 | 721,880,718 | [C][C][Branch1][C][C][Branch1][C][O][C@@H1][C][C][N][Branch1][N][C@H1][C][C][C][C@@H1][Branch1][C][N][C][Ring1][#Branch1][C][Ring1][N] |
CC[C@@](C)(N)[C@@H](O)c1c(C2CC2)cnn1C | 695,854,079 | [C][C][C@@][Branch1][C][C][Branch1][C][N][C@@H1][Branch1][C][O][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=N][N][Ring1][Branch2][C] |
CN(C[C@@H]1CCC(F)(F)[C@@H]1O)c1ccnn1C | 2,005,082,141 | [C][N][Branch1][S][C][C@@H1][C][C][C][Branch1][C][F][Branch1][C][F][C@@H1][Ring1][#Branch1][O][C][=C][C][=N][N][Ring1][Branch1][C] |
N#Cc1nccc(N2C[C@H]3[C@H](NC(=O)C4(CCF)CC4)[C@H]3C2)n1 | 1,093,326,874 | [N][#C][C][=N][C][=C][C][Branch2][Ring1][N][N][C][C@H1][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][Ring2][C][C][F][C][C][Ring1][=Branch1][C@H1][Ring1][N][C][Ring1][#C][=N][Ring2][Ring1][Branch1] |
CC(C)n1cnc(C(=O)N[C@@H]2CCC[C@H]2CNCCOC2CCC2)c1 | 1,568,533,360 | [C][C][Branch1][C][C][N][C][=N][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@H1][Ring1][Branch1][C][N][C][C][O][C][C][C][C][Ring1][Ring2][=C][Ring2][Ring1][=Branch1] |
CCN[C@@H](c1cn(CC)cn1)C1(O)CCCC1 | 1,943,793,151 | [C][C][N][C@@H1][Branch1][N][C][=C][N][Branch1][Ring1][C][C][C][=N][Ring1][#Branch1][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1] |
CCO[C@@H](C)C(=O)NCC1CN(C(=O)CCc2cn(C)nn2)C1 | 1,456,458,660 | [C][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][C][=C][N][Branch1][C][C][N][=N][Ring1][=Branch1][C][Ring1][=C] |
CCCn1ccnc1N[C@@]1(C(=O)O)CC1(C)C | 2,007,908,291 | [C][C][C][N][C][=C][N][=C][Ring1][Branch1][N][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch1][Branch1][C][C][C] |
Cc1noc(C)c1CC(=O)N[C@H]1C[C@@H]1C | 75,526,830 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Ring1][Ring1][C] |
CC[C@H](SC)C(=O)N1CCCC[C@H]1CN(C)C(=O)C1(CF)CC1 | 1,453,195,149 | [C][C][C@H1][Branch1][Ring1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][F][C][C][Ring1][Branch1] |
Cc1cccc(F)c1[C@H](N)c1cncnc1 | 1,991,265,073 | [C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C@H1][Branch1][C][N][C][=C][N][=C][N][=C][Ring1][=Branch1] |
C[C@H](CNCc1cc(C2CC2)no1)NC(=O)CC[C@H]1CC(C)(C)CO1 | 1,367,706,952 | [C][C@H1][Branch2][Ring1][C][C][N][C][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C@H1][C][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][#Branch1] |
CS(=O)(=O)c1ccc(F)c(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)c2ccc(O)nc2)c1 | 1,799,361,763 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][N][=C][Ring1][#Branch1][=C][Ring2][Ring1][O] |
CC(C)[C@H]1C[C@@H](CC(=O)N2C[C@@H]3CN(CC#N)C[C@@H]3C2)CCO1 | 1,049,155,207 | [C][C][Branch1][C][C][C@H1][C][C@@H1][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][Ring2][C][C][#N][C][C@@H1][Ring1][Branch2][C][Ring1][O][C][C][O][Ring2][Ring1][Ring2] |
CN(C)S(=O)(=O)[C@@H]1CCCN(c2nnc(CN)s2)C1 | 2,264,549,454 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C][C][N][Branch1][N][C][=N][N][=C][Branch1][Ring1][C][N][S][Ring1][#Branch1][C][Ring1][=N] |
C[C@@H](CNC(=O)C1(CF)CC1)NC(=O)c1ccccc1C1(C)CC1 | 1,400,296,074 | [C][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][F][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][Ring1][Ring2] |
COc1cc(CC(=O)N2CC3(CCCN3C(=O)C(=O)c3ccco3)C2)cc(OC)c1OC | 1,841,952,421 | [C][O][C][=C][C][Branch2][Ring2][Ring2][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][=Branch1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][P][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N][O][C] |
C#CCCN1CCC[C@H](NC(=O)c2cnc(N(C)C)cn2)[C@@H]1C | 993,350,829 | [C][#C][C][C][N][C][C][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=N][Ring1][=Branch2][C@@H1][Ring2][Ring1][C][C] |
Cn1cc([C@@H](O)CN2C[C@@H]3C[C@@H]3C2(C)C)cn1 | 2,298,463,857 | [C][N][C][=C][Branch2][Ring1][Ring2][C@@H1][Branch1][C][O][C][N][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][Branch1][C][C][C][C][=N][Ring1][S] |
C[C@H](O)[C@H]1C[C@H]1Nc1nc(CO)ccc1Cl | 1,985,615,512 | [C][C@H1][Branch1][C][O][C@H1][C][C@H1][Ring1][Ring1][N][C][=N][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][Cl] |
Cc1ccccc1CN1CCN(C)[C@@H](C(=O)O)C1 | 687,289,393 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][N][Branch1][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch2] |
CC(C)(C)OC(=O)N1CCc2c(C(=O)NCc3cccnc3OCC(F)F)ccnc21 | 1,602,731,825 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][F][C][=C][N][=C][Ring2][Ring1][Branch1][Ring2][Ring1][Branch2] |
CNc1ccc(C(=O)NCc2nc(-c3ccccn3)cs2)cn1 | 1,163,664,208 | [C][N][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][S][Ring1][O][C][=N][Ring2][Ring1][Branch1] |
COc1cccc(F)c1C(=O)Nc1cccc(CNC(=O)Nc2ccccc2Cl)c1 | 473,625,533 | [C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][P][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring2][Ring1][C] |
CCc1cnccc1[C@@H](N)c1nc(C)n(C)n1 | 1,943,132,187 | [C][C][C][=C][N][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][N][C][N][=C][Branch1][C][C][N][Branch1][C][C][N][=Ring1][#Branch1] |
CNC1(COC[C@H]2CCC[C@@H](O)C2)CC(C)C1 | 2,000,576,049 | [C][N][C][Branch1][#C][C][O][C][C@H1][C][C][C][C@@H1][Branch1][C][O][C][Ring1][#Branch1][C][C][Branch1][C][C][C][Ring1][#C] |
NC(=O)C1CCC(NC/C=C/Cl)CC1 | 236,269,280 | [N][C][=Branch1][C][=O][C][C][C][C][Branch1][=Branch1][N][C][/C][=C][/Cl][C][C][Ring1][O] |
Cc1ccccc1-c1nc(C(=O)OCc2nnc(-c3cc4c(s3)CCCC4)o2)cs1 | 783,422,979 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][#C][C][=Branch1][C][=O][O][C][C][=N][N][=C][Branch1][S][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][O][Ring1][=C][=C][S][Ring2][Ring1][#Branch1] |
C[C@@H]1[C@H](NCC(C)(C)CCCO)[C@@H]2CCO[C@@H]21 | 1,942,172,302 | [C][C@@H1][C@H1][Branch1][=C][N][C][C][Branch1][C][C][Branch1][C][C][C][C][C][O][C@@H1][C][C][O][C@@H1][Ring1][Branch1][Ring1][S] |
CN(CC(C)(F)F)CC(C)(C)n1cc(N)cn1 | 692,828,579 | [C][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][F][F][C][C][Branch1][C][C][Branch1][C][C][N][C][=C][Branch1][C][N][C][=N][Ring1][=Branch1] |
CCCNc1ncnc(N2CCCN2)c1CC | 2,005,676,072 | [C][C][C][N][C][=N][C][=N][C][Branch1][Branch2][N][C][C][C][N][Ring1][Branch1][=C][Ring1][O][C][C] |
C[C@H](CNC(=O)[C@@]12CCC[C@@H]1C2)N(C)Cc1ccc2c(c1)COC2 | 1,368,964,290 | [C][C@H1][Branch1][P][C][N][C][=Branch1][C][=O][C@@][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1][N][Branch1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1] |
COC(=O)c1ccc(Br)cc1CN1CCCOC[C@@H]1C | 801,525,057 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][N][C][C][C][O][C][C@@H1][Ring1][#Branch1][C] |
CO[C@@H](C)CC(=O)N[C@@H]1CN(C(=O)Cn2cncc2C)C[C@H]1O | 1,512,903,635 | [C][O][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][C][N][C][=N][C][=C][Ring1][Branch1][C][C][C@H1][Ring1][=C][O] |
CC(=O)Cc1cccc2c(C)cc(=O)[nH]c12 | 213,050,475 | [C][C][=Branch1][C][=O][C][C][=C][C][=C][C][C][Branch1][C][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][N][=Ring1][Branch2] |
C[C@@H](N(C)CC12CC(CO1)C2)C(C)(C)O | 716,067,605 | [C][C@@H1][Branch2][Ring1][C][N][Branch1][C][C][C][C][C][C][Branch1][Branch1][C][O][Ring1][Branch1][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][O] |
CCCNC(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCO[C@](C)(c2ccccc2)C1 | 1,294,861,659 | [C][C][C][N][C][=Branch1][C][=O][C][C][N][C][Branch1][O][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][O][C@][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N] |
CSCCC(=O)N[C@H](C)CNC(=O)[C@@H](F)CC1CCCCC1 | 1,526,804,269 | [C][S][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][F][C][C][C][C][C][C][C][Ring1][=Branch1] |
CC[C@H](N)CS[C@@H](C(=O)OC)C1CC1 | 85,346,599 | [C][C][C@H1][Branch1][C][N][C][S][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][C][Ring1][Ring1] |
COCc1ccccc1Cn1c(C(=O)NC(C)C)nnc1N1CCO[C@@H]([C@@H]2CCCO2)C1 | 1,712,214,567 | [C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][N][=C][Ring1][O][N][C][C][O][C@@H1][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][C][Ring1][O] |
CN(CCCNC(=O)[C@H]1CC1(C)C)C(=O)CCc1ccccc1F | 1,492,325,334 | [C][N][Branch2][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][Branch1][C][C][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
CC[C@H](C)NCCOC[C@@H]1C[C@@H]2C[C@H]2CO1 | 1,984,451,676 | [C][C][C@H1][Branch1][C][C][N][C][C][O][C][C@@H1][C][C@@H1][C][C@H1][Ring1][Ring1][C][O][Ring1][#Branch1] |
COC[C@H](C)N[C@H]1CNC2(CCCC2)C1 | 1,934,216,283 | [C][O][C][C@H1][Branch1][C][C][N][C@H1][C][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][=Branch2] |
O=S(=O)(c1ccc(I)cc1)N1CCC[C@H]1CN1CCOCC1 | 543,671,555 | [O][=S][=Branch1][C][=O][Branch1][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][C][O][C][C][Ring1][=Branch1] |