smiles
large_stringlengths 5
271
| zinc_id
int64 213
2.38B
| SELFIES
stringlengths 13
1.1k
|
|---|---|---|
N#Cc1ccc(OC2CN(C(=O)c3c(Cl)n[nH]c3C3CC3)C2)cc1 | 1,646,063,591 | [N][#C][C][=C][C][=C][Branch2][Ring1][=C][O][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][Branch1][C][Cl][=N][NH1][C][=Ring1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch1] |
CC(C)N[C@H]1CCCN(C(=O)C(=O)Nc2cc(C(C)(C)C)cc3cccnc23)C1 | 627,531,030 | [C][C][Branch1][C][C][N][C@H1][C][C][C][N][Branch2][Ring2][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][N][=C][Ring1][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2] |
C=CC(C)(C)C(=O)N[C@@H](C)CNC(=O)CCOc1ccccc1C | 1,526,567,060 | [C][=C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C] |
Cc1noc(C)c1C[C@@H](C)NC(=O)NCc1cccc(CN2CCN(C)CC2)c1 | 1,318,645,911 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=N][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring1][=C] |
C[C@H](C(=O)N1CCCC[C@H]1C1CCN(C(=O)c2ccc3c(c2)CCCO3)CC1)c1ccccc1 | 1,832,901,650 | [C][C@H1][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][O][Ring1][#Branch1][C][C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC[C@H](COCC(F)(F)F)NC(=O)C(=O)Nc1ccc(CCSC)cc1 | 296,737,302 | [C][C][C@H1][Branch1][N][C][O][C][C][Branch1][C][F][Branch1][C][F][F][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][C][S][C][C][=C][Ring1][#Branch2] |
CC(C)Oc1ccc(C(=O)NC2(C)CCN(C(=O)OC(C)(C)C)CC2)cn1 | 778,080,440 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=C][C][=N][Ring2][Ring1][#Branch1] |
CC(C)[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)N[C@@H](C)CN1CCCCC1 | 513,202,112 | [C][C][Branch1][C][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][C][C][C][C][Ring1][=Branch1] |
COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(C)nc2Br)c2ccccc21 | 371,714,840 | [C][O][C][=Branch1][C][=O][C@@H1][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][Br][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] |
Cc1nc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CCS(C)(=O)=O)cs1 | 1,801,530,407 | [C][C][=N][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][S][Ring2][Ring1][=Branch2] |
CC[C@@H](NC(=O)c1ccccc1OCc1cn2cccc(C)c2n1)C(OC)OC | 763,785,937 | [C][C][C@@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][N][C][=C][C][=C][Branch1][C][C][C][Ring1][#Branch1][=N][Ring1][#Branch2][C][Branch1][Ring1][O][C][O][C] |
CCn1ccnc1[C@@H](NC(=O)N1CCO[C@@H](c2ccccc2)C1)C1CCOCC1 | 286,902,384 | [C][C][N][C][=C][N][=C][Ring1][Branch1][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][C][C][O][C][C][Ring1][=Branch1] |
COc1cc(CNC(=O)[C@@H](C)NC(=O)C(C)(C)C)ccc1OCCC(C)C | 481,248,375 | [C][O][C][=C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][Branch1][C][C][C] |
CCO[C@@H]1C[C@H](NC(=O)C(=O)Nc2ccc(Cl)c(C(N)=O)c2)C12CCCC2 | 266,597,110 | [C][C][O][C@@H1][C][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][C][C][C][C][Ring1][Branch1] |
C[C@@H](CNC(=O)NC[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C)CN1CCCC1 | 813,590,075 | [C][C@@H1][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][N][C][C@@H1][C][C@H1][Branch1][C][F][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][N][C][C][C][C][Ring1][Branch1] |
CSc1ccccc1[C@@H](C)NC(=O)C(=O)NCc1nnc(C(C)(C)C)s1 | 1,117,554,799 | [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][=Branch2] |
C[C@@H](O)C[C@@H]1CCCCN1C(=O)NCC1(c2ccc(F)cc2)CCOCC1 | 448,174,231 | [C][C@@H1][Branch1][C][O][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][O][C][C][Ring1][=N] |
CC(=O)Nc1ccc(NC(=O)C(=O)Nc2ccc(N3CCCC3)cc2C)cc1C | 782,923,787 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][O][C][C][=C][Ring2][Ring1][Branch2][C] |
C#CC1CCN(C(=O)NC2CCN(C)CC2)CC1 | 825,573,943 | [C][#C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][S] |
CC#CC[C@H](CO)NC(=O)c1coc(C2CC2)n1 | 649,183,505 | [C][C][#C][C][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2] |
CN(C)C(=O)C1(CNC(=O)N(C)Cc2ccc([S@](C)=O)cc2)CCCC1 | 176,212,361 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch1][S@][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][C][C][C][Ring2][Ring1][Branch1] |
C#CCO[C@@H]1CCN(c2c(Br)cc(C)cc2CNC)C1 | 1,927,500,881 | [C][#C][C][O][C@@H1][C][C][N][Branch2][Ring1][C][C][=C][Branch1][C][Br][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][N][C][C][Ring1][S] |
O=C(NC1(c2ccc(NC(=O)C(F)(F)Cl)cc2)CCC1)c1ncc(C(F)(F)F)cc1Cl | 1,791,724,367 | [O][=C][Branch2][Ring2][C][N][C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][Cl][C][=C][Ring1][=N][C][C][C][Ring1][P][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl] |
CC(C)(C)C#CC(=O)NC1CN(C[C@H]2[C@H](c3ccccc3)C2(F)F)C1 | 1,732,097,571 | [C][C][Branch1][C][C][Branch1][C][C][C][#C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][C@H1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][Branch1][C][F][F][C][Ring1][S] |
O=C(NC[C@H]1CCC(F)(F)C1)C(=O)N[C@H](Cn1cccn1)c1ccccc1 | 672,612,620 | [O][=C][Branch1][S][N][C][C@H1][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1cc(N2CCSCC2)ccc1NC(=O)C(=O)N(C)[C@H](C)c1ccco1 | 194,540,918 | [C][C][=C][C][Branch1][=Branch2][N][C][C][S][C][C][Ring1][=Branch1][=C][C][=C][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][=C][C][=C][O][Ring1][Branch1] |
C[C@@H]1C[C@H](CCNC(=O)N[C@H](CCO)C(C)(C)C)CN1Cc1ccccc1 | 483,213,421 | [C][C@@H1][C][C@H1][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][Ring2][C][C][O][C][Branch1][C][C][Branch1][C][C][C][C][N][Ring2][Ring1][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COCC(C)(C)Cn1c(C)nnc1N1CCC[C@@H](c2noc(C(C)C)n2)C1 | 1,749,275,263 | [C][O][C][C][Branch1][C][C][Branch1][C][C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][N][C][C][C][C@@H1][Branch1][#C][C][=N][O][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2][C][Ring1][=C] |
CCO[C@@H](CCNC(=O)C(=O)NCc1c(F)cccc1Cl)C1CCCC1 | 550,423,649 | [C][C][O][C@@H1][Branch2][Ring1][#Branch2][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][C][C][C][Ring1][Branch1] |
COc1ccc(OCCCNC(=O)C(=O)N[C@@H]2CC[C@@H]3CCCC[C@H]3C2)cc1 | 571,065,855 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][O][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch2] |
CCOc1ccc(CN(C)C(=O)C(=O)Nc2ccc(C(F)(F)F)nc2)cc1 | 536,406,455 | [C][C][O][C][=C][C][=C][Branch2][Ring1][P][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch2] |
CCOCc1nnc(N2CCO[C@H](C)C2)n1CCCN1CCC[C@@H]1C(=O)N(C)C | 1,314,402,349 | [C][C][O][C][C][=N][N][=C][Branch1][N][N][C][C][O][C@H1][Branch1][C][C][C][Ring1][#Branch1][N][Ring1][N][C][C][C][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C] |
C[C@H]1CC[C@@H](NC(=O)c2ccc(-c3nn[nH]n3)cc2)CN1C(=O)OC(C)(C)C | 1,590,235,504 | [C][C@H1][C][C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][C][=C][Ring1][O][C][N][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@@H]1CN(c2nnc([C@@H]3CCC(=O)NC3)n2Cc2ccccc2)[C@@H]2CCCC[C@H]12 | 1,354,190,817 | [C][C@@H1][C][N][Branch2][Ring1][=C][C][=N][N][=C][Branch1][N][C@@H1][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][N][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][C][C][C@H1][Ring2][Ring1][N][Ring1][=Branch1] |
C=CCCC(=O)N1CCCC[C@@H]1c1noc(C)n1 | 370,946,019 | [C][=C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1] |
Cn1cnc(C(=O)N2CCCC23CN(C(=O)c2c[nH]c4nccc-4c2Cl)C3)c1 | 1,842,526,722 | [C][N][C][=N][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][NH1][C][=N][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][Cl][C][Ring1][S][=C][Ring2][Ring1][O] |
C[C@H]1CC[C@H](C(F)(F)F)CN1C(=O)C(=O)Nc1cccc(C(F)(F)F)n1 | 786,431,471 | [C][C@H1][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2] |
CN1C(=O)C[C@H](C(=O)OCc2cn(C)nn2)[C@H]1c1ccc(Cl)c(Cl)c1 | 372,799,701 | [C][N][C][=Branch1][C][=O][C][C@H1][Branch1][P][C][=Branch1][C][=O][O][C][C][=C][N][Branch1][C][C][N][=N][Ring1][=Branch1][C@H1][Ring1][S][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] |
CCN(CC1CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(C)C | 487,620,862 | [C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Branch1][C][C][C] |
CCC1(O)CCC(NC(=O)N(Cc2ccccc2OC)C[C@H]2CCCO2)CC1 | 678,571,388 | [C][C][C][Branch1][C][O][C][C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C@H1][C][C][C][O][Ring1][Branch1][C][C][Ring2][Ring1][#Branch2] |
CN(C)Cc1csc(CNC(=O)N2CCC[C@H]2Cc2cc(F)ccc2F)n1 | 924,784,675 | [C][N][Branch1][C][C][C][C][=C][S][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=N][Ring2][Ring1][#Branch1] |
COc1ccc(C[C@@H](C)C(=O)Nc2ccc(F)c(-c3nc[nH]n3)c2)cc1OC | 410,792,520 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][=C][Ring1][N][C][=C][Ring2][Ring1][Branch2][O][C] |
COCCN1C[C@H](C(=O)N2CCn3c(cc4c(Cl)cccc43)C2)CC1=O | 579,785,199 | [C][O][C][C][N][C][C@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][#C][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][Ring1][=C][C][C][Ring2][Ring1][Branch1][=O] |
CO[C@@H]1CN(C(=O)NC[C@@H]2CCCN(C3CC3)[C@H]2c2ccnn2C)CC[C@@H]1C | 651,179,160 | [C][O][C@@H1][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@H1][Ring1][=Branch2][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C@@H1][Ring2][Ring1][=Branch2][C] |
Cc1nc(-c2cccc(Cl)c2)sc1C(=O)NCc1cccc(NC(=O)c2cccnc2)c1 | 30,667,672 | [C][C][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][C][=Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][#C] |
C=C(C)CCN(CCCNC(=O)[C@H]1CC[C@@H]2CCCCN21)C1CC1 | 1,316,918,269 | [C][=C][Branch1][C][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][Ring1][=Branch2][C][C][C][Ring1][Ring1] |
C[C@H](CO[C@H]1CCOC1)NC(=O)Nc1cccc(C(=O)N2CCSCC2)c1 | 267,904,972 | [C][C@H1][Branch1][#Branch2][C][O][C@H1][C][C][O][C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][S][C][C][Ring1][=Branch1][=C][Ring1][=C] |
C[C@@H](CC(C)(C)C#N)NCCCN1CC=CC1 | 695,864,907 | [C][C@@H1][Branch1][O][C][C][Branch1][C][C][Branch1][C][C][C][#N][N][C][C][C][N][C][C][=C][C][Ring1][Branch1] |
CCN(CC)CC[C@H](C)NC(=O)N[C@H](CO)c1ccc(C(F)(F)F)cc1 | 1,684,836,773 | [C][C][N][Branch1][Ring1][C][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] |
CS(=O)(=O)N1CCC[C@H](COC(=O)[C@@H]2CCCN(C(=O)COc3ccccc3)C2)C1 | 786,487,908 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][#C][C][O][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][C][Ring2][Ring1][#Branch2] |
C[C@H](S[C@H](C)c1nccn1-c1ccccc1)C(=O)N[C@@H]1CCS(=O)(=O)C1 | 1,325,300,213 | [C][C@H1][Branch2][Ring1][Branch1][S][C@H1][Branch1][C][C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] |
Cc1cc(N2CCN(C)CC2)ccc1NC(=O)N1CCO[C@@]2(CCO[C@@H]2C)C1 | 280,104,510 | [C][C][=C][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][=N][N][C][=Branch1][C][=O][N][C][C][O][C@@][Branch1][Branch2][C][C][O][C@@H1][Ring1][Branch1][C][C][Ring1][O] |
CCNC(=O)C(C)(C)CNC(=O)c1nc(NCc2ccco2)ncc1Cl | 773,142,150 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=N][C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][=N][C][=C][Ring1][=N][Cl] |
CSC[C@@H](C)NC(=O)C(=O)NCc1ccccc1CNC(=O)OC(C)(C)C | 1,346,574,663 | [C][S][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
Cc1ccccc1NCC(=O)Nc1cc([C@H]2CCCCN2C(=O)Cc2ccccc2C(F)(F)F)[nH]n1 | 1,817,426,243 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][C][=C][Branch2][Ring1][=C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][NH1][N][=Ring2][Ring1][Branch2] |
Nc1ncnc2c1ncn2CCC(=O)N1CCC[C@@H]1CC(=O)c1ccc(F)cc1 | 612,720,830 | [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
CCn1c(N2CC[C@@H](c3ccccc3)C2)nnc1[C@@](C)(O)Cn1ccccc1=O | 1,339,943,534 | [C][C][N][C][Branch2][Ring1][C][N][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=N][N][=C][Ring1][S][C@@][Branch1][C][C][Branch1][C][O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O] |
COC[C@H](C)NC(=O)NC(=O)COC(=O)c1ccc(C(C)C)c([N+](=O)[O-])c1 | 784,256,224 | [C][O][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N] |
COc1ccc(C(=O)N2CCOCC3(CCOCC3)C2)nc1Br | 185,136,876 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N][N][=C][Ring2][Ring1][Ring2][Br] |
CCSc1nnc(-c2ccco2)n1N=Cc1ccc(O)c(O)c1 | 2,331,195,436 | [C][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][#Branch2][N][=C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2] |
CC(C)O[C@@H]1CCN(c2nnc([C@H]3CCNC(=O)C3)n2Cc2cccs2)C1 | 1,525,580,237 | [C][C][Branch1][C][C][O][C@@H1][C][C][N][Branch2][Ring1][=N][C][=N][N][=C][Branch1][N][C@H1][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][N][Ring1][N][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring2][Ring1][#Branch1] |
CCS(=O)(=O)c1ccc2oc(NC(=O)NCc3cc4ccccc4[nH]3)nc2c1 | 1,675,158,784 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][O][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=N][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] |
Cc1nnc(CCC(=O)N2CCCC23CN(C(=O)c2ccccc2O)C3)s1 | 1,842,054,093 | [C][C][=N][N][=C][Branch2][Ring2][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][=N][S][Ring2][Ring1][#Branch2] |
C[C@@H](CN1CCCCCC1)NC(=O)NC[C@H]1CCN(c2ccccc2F)C1 | 464,349,106 | [C][C@@H1][Branch1][O][C][N][C][C][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][N] |
COc1cccc(C(=O)Nc2nc(N3C[C@H](C)O[C@H](C)C3)nn2[C@H]2CCS(=O)(=O)C2)c1 | 1,869,951,603 | [C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][=N][C][Branch1][#C][N][C][C@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][=N][N][Ring1][=N][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring2][Ring1][=N] |
CCC1(CC)[C@@H](NC(=O)c2cn(-c3ccc(C(F)(F)F)cn3)nn2)C[C@H]1OC | 151,919,831 | [C][C][C][Branch1][Ring1][C][C][C@@H1][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][=C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][N][=N][Ring1][#C][C][C@H1][Ring2][Ring1][Branch2][O][C] |
Cc1nn(C)c(C)c1CC(=O)N1CCO[C@]2(CCN(C(=O)[C@@H]3CCC(=O)N3C)C2)C1 | 1,781,369,890 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][O][C@][Branch2][Ring1][Branch2][C][C][N][Branch1][S][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][Ring1][=C][C][Ring2][Ring1][Ring1] |
COC(=O)Cn1ncc(NC(=O)Nc2ccnc(Br)c2C)c1C | 836,681,770 | [C][O][C][=Branch1][C][=O][C][N][N][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=N][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][Ring1][P][C] |
CCC[C@@H](NC(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O)C(=O)OC | 773,970,442 | [C][C][C][C@@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][=N][=O][C][=Branch1][C][=O][O][C] |
Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)NCC(C)(C)C(=O)N2CCCC2)c1 | 1,531,486,349 | [C][C][=C][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Branch1] |
O=C(C[C@@H](O)c1cccc(F)c1)N1C[C@]23CCCC[C@]2(C1)CS(=O)(=O)C3 | 1,551,638,138 | [O][=C][Branch1][P][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C@][C][C][C][C][C@][Ring1][=Branch1][Branch1][Ring2][C][Ring1][=Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][N] |
CN(CCC#N)C(=O)C1(C)CC2(CCC2)C1 | 2,211,630,244 | [C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][Branch2] |
CCCOC(=O)[C@@H](C)OC(=O)CNC(=O)c1cccc(S(=O)(=O)N(C)C)c1 | 744,577,267 | [C][C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][N] |
CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(O[C@H](C)CC)cc2)cc1 | 55,639,625 | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][O][C@H1][Branch1][C][C][C][C][C][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2] |
CCc1nnc(N2CC[C@@H]3NC(=O)OC[C@H]3C2)n1Cc1cccc(OCC(N)=O)c1 | 1,499,243,633 | [C][C][C][=N][N][=C][Branch2][Ring1][C][N][C][C][C@@H1][N][C][=Branch1][C][=O][O][C][C@H1][Ring1][#Branch1][C][Ring1][O][N][Ring1][S][C][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][=C][Ring1][O] |
COc1cccc([C@@H](CNC(=O)NCCC2(O)CCOCC2)N2CCCC2)c1 | 287,059,541 | [C][O][C][=C][C][=C][C][Branch2][Ring1][S][C@@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][O][C][C][Ring1][#Branch1][N][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][#Branch2] |
C#CC(=O)[C@@H]1CCCC[C@H]1CC | 1,953,603,640 | [C][#C][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][C] |
C[C@H](NC(=O)N1CCCN(c2ccccc2F)CC1)C(=O)N1CCCCC1 | 497,846,998 | [C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] |
N[C@H](C#C[C@@H]1[C@@H]2COC[C@@H]21)c1c(F)cc(Br)cc1F | 2,342,471,839 | [N][C@H1][Branch1][=N][C][#C][C@@H1][C@@H1][C][O][C][C@@H1][Ring1][Branch1][Ring1][=Branch1][C][=C][Branch1][C][F][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][F] |
Cc1ccncc1C(=O)N[C@H]1C[C@H]2CC[C@@H]1N2C(=O)c1noc2c1CCCC2 | 995,961,233 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][N][Ring1][Branch1][C][=Branch1][C][=O][C][=N][O][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1] |
C=C[C@H](O)C(C)(C)C(=O)N1CCC(OC2CCN(C(=O)[C@@H]3C[C@H]3c3ccc(Cl)cc3)CC2)CC1 | 1,838,277,024 | [C][=C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][C][O][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C][C][C][Ring2][Ring1][=Branch2] |
COc1ccccc1C[C@](C)(CO)NC(=O)c1ccc(NC(C)=O)c(Cl)c1 | 828,226,763 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@][Branch1][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][Cl][=C][Ring1][O] |
CC(C)[C@@](C)(O)Cn1c(Cc2ccc(Cl)cc2)nnc1Nc1ccn(C)n1 | 1,302,498,653 | [C][C][Branch1][C][C][C@@][Branch1][C][C][Branch1][C][O][C][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][N][=C][Ring1][=N][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1] |
C[C@@H]1C[C@@](C#N)(c2nsc(C3CC3)n2)[C@@H](C)O1 | 1,999,738,258 | [C][C@@H1][C][C@@][Branch1][Ring1][C][#N][Branch1][#C][C][=N][S][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C@@H1][Branch1][C][C][O][Ring1][S] |
CCC(CC)[C@@H](O)CNC(=O)C(=O)Nc1ccccc1CN1CCSCC1 | 264,830,414 | [C][C][C][Branch1][Ring1][C][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][S][C][C][Ring1][=Branch1] |
Cc1cncc(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)c2ccc(O)nc2)CCO3)c1 | 1,838,645,955 | [C][C][=C][N][=C][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][O][C][C@@][Branch1][Ring2][C][Ring1][#Branch1][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][N][=C][Ring1][#Branch1][C][C][O][Ring1][S][=C][Ring2][Ring1][=N] |
C=CCCC[C@@H](O)[C@]1(COC)CCCCO1 | 1,936,857,668 | [C][=C][C][C][C][C@@H1][Branch1][C][O][C@][Branch1][Ring2][C][O][C][C][C][C][C][O][Ring1][=Branch2] |
C[C@H]1CCC[C@@H](NC(=O)CN2CCN(C(=O)c3cccc(C#N)c3Br)CC2)C1 | 1,443,796,592 | [C][C@H1][C][C][C][C@@H1][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][Br][C][C][Ring1][P][C][Ring2][Ring1][O] |
C[C@@H]1CC[C@@H](C(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cn2)S1 | 2,040,767,092 | [C][C@@H1][C][C][C@@H1][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][C][=N][Ring1][#C][S][Ring2][Ring1][#Branch1] |
C=CCn1cc2ccc(NC(=O)N3C[C@H]4COC[C@]4(C)C3)cc2n1 | 933,666,125 | [C][=C][C][N][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C@H1][C][O][C][C@][Ring1][Branch1][Branch1][C][C][C][Ring1][=Branch2][=C][C][Ring2][Ring1][C][=N][Ring2][Ring1][Branch1] |
COC(=O)[C@@H]1CNCCCN1CC(=O)N[C@H](CC(C)(C)C)c1ccc(F)cc1 | 592,487,561 | [C][O][C][=Branch1][C][=O][C@@H1][C][N][C][C][C][N][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
O=C(NCc1ccccc1C(=O)O)Nc1cccn(Cc2ccc(F)cc2)c1=O | 1,594,771,816 | [O][=C][Branch1][S][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][N][C][=C][C][=C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=C][=O] |
Cc1[nH]ccc1C(=O)N1CC[C@@H](CNC(=O)C2(c3cccc(Cl)c3)CCCC2)[C@@H]1c1cccnc1 | 1,812,987,913 | [C][C][NH1][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][C][C][Ring1][N][C@@H1][Ring2][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] |
Cc1cc(C)n(-c2ccc(NC(=O)NCc3ccc(OC(C)C)nc3)cn2)n1 | 48,212,085 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring2][Ring2][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][N][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][Branch1][N][=Ring2][Ring1][O] |
Cc1ccc(F)c(N=C2S[C@@H](CC(=O)Nc3ccccc3F)C(=O)N2Cc2cocn2)c1 | 730,726,971 | [C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring2][Branch1][N][=C][S][C@@H1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][N][Ring1][P][C][C][=C][O][C][=N][Ring1][Branch1][=C][Ring2][Ring1][#C] |
C[C@H](CCCNC(=O)[C@H](C)c1ccccc1)NC(=O)C#CC1CC1 | 1,679,301,021 | [C][C@H1][Branch2][Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][#C][C][C][C][Ring1][Ring1] |
Cc1ccc(CC(=O)N2CCN(C(=O)C3CCC4(CC3)NC(=O)NC4=O)CC2)cc1 | 520,234,392 | [C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][=O][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=N] |
CC(C)[C@H](NC(=O)Nc1cccnc1N1CCOCC1)C(=O)OC(C)(C)C | 268,434,387 | [C][C][Branch1][C][C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CCCCCNC(=O)NNC(=O)[C@H]1CCC(=O)N1 | 920,855,945 | [C][C][C][C][C][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1] |
CCN(CC)[C@@H](CNC(=O)N1CCS(=O)(=O)C[C@@H](C)C1)c1ccsc1 | 192,150,106 | [C][C][N][Branch1][Ring1][C][C][C@@H1][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][Ring1][#Branch2][C][C][=C][S][C][=Ring1][Branch1] |