smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
O=C(Cn1nc(-c2cccs2)ccc1=O)OCC1CC(F)(F)C1 | 1,849,825,878 | [O][=C][Branch2][Ring1][Ring2][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][Ring1][O][=O][O][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1] |
CON(C)c1nnc(-c2ccc(C#N)[nH]2)n1C[C@@H]1CCCCO1 | 1,344,690,875 | [C][O][N][Branch1][C][C][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][Ring1][C][#N][NH1][Ring1][#Branch1][N][Ring1][N][C][C@@H1][C][C][C][C][O][Ring1][=Branch1] |
NCC1(N2C[C@H]3CC=CC[C@@H]32)[C@H]2CC[C@H]1CN(Cc1ccccc1)C2 | 2,057,021,276 | [N][C][C][Branch1][=N][N][C][C@H1][C][C][=C][C][C@@H1][Ring1][=Branch1][Ring1][Branch2][C@H1][C][C][C@H1][Ring1][=N][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C] |
CCOC[C@H]1CCN(c2nnc([C@H]3CCCOC3)n2Cc2ccc(F)c(COC)c2)C1 | 1,314,434,409 | [C][C][O][C][C@H1][C][C][N][Branch2][Ring2][Ring1][C][=N][N][=C][Branch1][=Branch2][C@H1][C][C][C][O][C][Ring1][=Branch1][N][Ring1][O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][Ring2][C][O][C][=C][Ring1][#Branch2][C][Ring2][Ring1][O] |
Cc1ccc(NC(=O)C[C@@H](C)c2c[nH]c3ccccc23)cc1NC(=O)CN1CCCCC1 | 486,527,634 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][C][C][C][C][Ring1][=Branch1] |
Cc1[nH]ccc(=NC(C)(C)CN2CCCC2)c1N | 2,063,423,897 | [C][C][NH1][C][=C][C][=Branch1][P][=N][C][Branch1][C][C][Branch1][C][C][C][N][C][C][C][C][Ring1][Branch1][C][=Ring1][S][N] |
Cc1ccc(-n2cnc(C(=O)O)c2)cc1CNC(=O)OC(C)(C)C | 2,217,075,406 | [C][C][=C][C][=C][Branch1][#C][N][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][Branch2][C][=C][Ring1][=C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
Cc1cc([C@@H]2CCCN2Cn2nc(-c3ccco3)n(-c3ccc(Cl)cc3)c2=S)no1 | 764,874,553 | [C][C][=C][C][Branch2][Ring2][#Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][P][=S][=N][O][Ring2][Ring1][=N] |
CC(C)CC(=O)N[C@H]1CCN(CCO[C@H]2CC2(F)F)CC1(C)C | 1,408,117,498 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][=N][C][C][O][C@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C][C][Ring1][=C][Branch1][C][C][C] |
CC(C)(C)OC(=O)NNC(=O)NC[C@@H]1[C@@H](c2ccccc2)C1(F)F | 926,938,137 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][C][C@@H1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][Branch1][C][F][F] |
CCn1ncc([C@@H](CC[C@H](C)OC)NC)n1 | 1,981,355,481 | [C][C][N][N][=C][C][Branch1][=C][C@@H1][Branch1][=Branch2][C][C][C@H1][Branch1][C][C][O][C][N][C][=N][Ring1][=C] |
CCC[C@]1(O)CCN(C2CCC(NC)CC2)C1 | 1,945,548,207 | [C][C][C][C@][Branch1][C][O][C][C][N][Branch1][=N][C][C][C][C][Branch1][Ring1][N][C][C][C][Ring1][Branch2][C][Ring1][=C] |
OC[C@@H]1[C@@H]2C[C@@H]2CN1C[C@@H]1CC[C@H]2C[C@H]1CO2 | 1,910,390,091 | [O][C][C@@H1][C@@H1][C][C@@H1][Ring1][Ring1][C][N][Ring1][=Branch1][C][C@@H1][C][C][C@H1][C][C@H1][Ring1][=Branch1][C][O][Ring1][Branch1] |
CCc1oc2ccccc2c1/C=C/C(=O)N1CC(NC(=O)C2CC2)C1 | 189,497,416 | [C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][/C][=C][/C][=Branch1][C][=O][N][C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][#Branch2] |
Cc1nccnc1C(=O)N1CCO[C@@]2(CCN(C(=O)c3ccc(Br)cn3)C2)C1 | 1,779,426,287 | [C][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring1][Branch2][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][Ring1][=C][C][Ring2][Ring1][Ring1] |
C[C@@H](C(=O)N1CCCC[C@H]1C1CCN(C(=O)C(=O)Nc2cccnc2)CC1)n1cncn1 | 1,832,204,533 | [C][C@@H1][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][P][N][C][=N][C][=N][Ring1][Branch1] |
COc1ccc(C[C@@](C)(CO)NC(=O)N[C@H](C)c2ccc(-n3cccn3)c(F)c2)cc1 | 1,312,744,134 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][C@@][Branch1][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][N][C][=C][Ring2][Ring1][=N] |
CC=CC[C@@H](NC)[C@@](C)(O)c1c(C)cnn1C | 2,300,940,351 | [C][C][=C][C][C@@H1][Branch1][Ring1][N][C][C@@][Branch1][C][C][Branch1][C][O][C][=C][Branch1][C][C][C][=N][N][Ring1][=Branch1][C] |
C=CCCC(=O)N1CC[C@H](CNCCN2C(=O)CNC2=O)[C@@H](C)C1 | 1,184,079,573 | [C][=C][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][S][C][N][C][C][N][C][=Branch1][C][=O][C][N][C][Ring1][=Branch1][=O][C@@H1][Branch1][C][C][C][Ring2][Ring1][C] |
C#CCN1C[C@H]2C[C@H](NC(=O)C(C)(C)N3CCOCC3)CC[C@H]2C1 | 980,185,052 | [C][#C][C][N][C][C@H1][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C@H1][Ring2][Ring1][C][C][Ring2][Ring1][Branch1] |
Clc1ccc(-c2noc(CCc3nc(-c4ncc[nH]4)no3)n2)cc1 | 351,003,168 | [Cl][C][=C][C][=C][Branch2][Ring1][=N][C][=N][O][C][Branch2][Ring1][Ring1][C][C][C][=N][C][Branch1][Branch2][C][=N][C][=C][NH1][Ring1][Branch1][=N][O][Ring1][#Branch2][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1] |
CN(CC(=O)NCc1cccs1)Cc1cnc(-c2ccccc2)[nH]1 | 353,497,129 | [C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O] |
Cc1cc(CNC(=O)NCC[C@@H](N(C)C)C(F)(F)F)ccc1I | 1,227,500,509 | [C][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=Branch1][N][Branch1][C][C][C][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring2][Ring1][Branch1][I] |
CS(=O)(=O)CCNC(=O)N1C[C@H]2CCC[C@@]2(C(=O)O)C1 | 701,719,777 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C@@][Ring1][Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][O] |
COC1(C)CN(CC(C)(C)[C@@H](N)C2CC2)C1 | 1,984,427,523 | [C][O][C][Branch1][C][C][C][N][Branch2][Ring1][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][N][C][C][C][Ring1][Ring1][C][Ring1][=C] |
C[C@H](C#N)C(=O)NCCC1=CCN(C(=O)[C@@H]2CC2(F)F)CC1 | 1,756,887,810 | [C][C@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][C][=C][C][N][Branch1][=C][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C][C][Ring1][=N] |
COC(=O)[C@@H]1C[C@@H]1CNC(=O)[C@H]1CCCN1S(C)(=O)=O | 895,007,809 | [C][O][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] |
CN(CCC(F)(F)F)c1nnc([C@@H]2CCCOC2)n1C[C@H]1CCC[C@]2(CCOC2)O1 | 1,696,774,403 | [C][N][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=N][N][=C][Branch1][=Branch2][C@@H1][C][C][C][O][C][Ring1][=Branch1][N][Ring1][O][C][C@H1][C][C][C][C@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][O][Ring1][#Branch2] |
O=C(CC1CC1)N[C@H]1[C@H]2C[C@H]1N(C(=O)C/C=C\Cc1ccccc1)C2 | 1,534,506,917 | [O][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][N][C@H1][C@H1][C][C@H1][Ring1][Ring2][N][Branch1][P][C][=Branch1][C][=O][C][/C][=C][\C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P] |
C[C@@H]1CCNC[C@H]1COCC1CCC(O)CC1 | 2,007,328,796 | [C][C@@H1][C][C][N][C][C@H1][Ring1][=Branch1][C][O][C][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] |
C[C@H](CCc1ccccc1)NC(=O)CCC(=O)N1CCC(c2nnc3ccccn23)CC1 | 1,860,390,814 | [C][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C] |
O=C(N[C@H]1CCN(CCOCC2CC2)C1)[C@@H](c1ccccc1)C1CC1 | 1,318,283,308 | [O][=C][Branch2][Ring1][Ring2][N][C@H1][C][C][N][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][C][Ring1][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
FC(F)(CNC[C@@H]1NC[C@H]2CC[C@@H]21)C1CC1 | 1,939,916,454 | [F][C][Branch1][C][F][Branch1][#C][C][N][C][C@@H1][N][C][C@H1][C][C][C@@H1][Ring1][Ring2][Ring1][#Branch1][C][C][C][Ring1][Ring1] |
CON([C@H]1CCCC(=O)C1)[C@@H]1CCOC1 | 1,960,124,390 | [C][O][N][Branch1][N][C@H1][C][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][C@@H1][C][C][O][C][Ring1][Branch1] |
O=C(NC[C@@H]1CCN(CCc2ccccc2)C1)C(=O)Nc1cnn(Cc2ccccn2)c1 | 676,549,438 | [O][=C][Branch2][Ring1][=Branch1][N][C][C@@H1][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Ring1][N] |
Cc1nc(CNC[C@H](NC(=O)[C@H]2CCC(F)(F)C2)C2CC2)oc1C | 1,401,845,015 | [C][C][N][=C][Branch2][Ring1][#C][C][N][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@H1][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][C][C][C][Ring1][Ring1][O][C][=Ring2][Ring1][=Branch1][C] |
CC(C)CCCN1CCN(CCNC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)CC1 | 1,479,941,661 | [C][C][Branch1][C][C][C][C][C][N][C][C][N][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][C@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][C][Ring2][Ring1][Ring1] |
CCOC[C@@H]1CCCN(c2nnc(C(C)(C)C)n2Cc2cccnc2OCCOC)C1 | 1,766,455,074 | [C][C][O][C][C@@H1][C][C][C][N][Branch2][Ring1][S][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][=Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][O][C][C][Ring2][Ring1][O] |
CCCC[C@H](CNCC1CCC(C)CC1)NC(=O)c1cncnc1O | 1,448,270,206 | [C][C][C][C][C@H1][Branch1][#C][C][N][C][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][N][=C][Ring1][=Branch1][O] |
C[C@H](N1CC[C@H](N)C[C@H]1C)C1(F)CC1 | 1,922,756,611 | [C][C@H1][Branch1][=N][N][C][C][C@H1][Branch1][C][N][C][C@H1][Ring1][#Branch1][C][C][Branch1][C][F][C][C][Ring1][Ring2] |
CO[C@@](C)(CN1CC[C@]1(C)CN)c1ccccc1 | 2,035,997,570 | [C][O][C@@][Branch1][C][C][Branch1][=N][C][N][C][C][C@][Ring1][Ring2][Branch1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCNCC[C@H](O)c1cc(OC)ns1 | 696,390,482 | [C][C][N][C][C][C@H1][Branch1][C][O][C][=C][C][Branch1][Ring1][O][C][=N][S][Ring1][#Branch1] |
CNC(=O)C[C@@H]1NC[C@]2(CCC[C@H](C)C2)O1 | 1,935,977,665 | [C][N][C][=Branch1][C][=O][C][C@@H1][N][C][C@][Branch1][O][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1][O][Ring1][O] |
CCC[C@H](NCc1csc(N(C(C)=O)c2ccc(C)cc2)n1)c1ccc(F)cc1F | 538,226,955 | [C][C][C][C@H1][Branch2][Ring1][S][N][C][C][=C][S][C][Branch2][Ring1][Ring2][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] |
NCCN1CCC[C@@H]1c1ccccc1N | 616,608,230 | [N][C][C][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N] |
O=C(c1ncoc1C1CC1)N1CC[C@@H](CBr)C12CC2 | 2,133,832,012 | [O][=C][Branch1][=N][C][N][=C][O][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][N][C][C][C@@H1][Branch1][Ring1][C][Br][C][Ring1][#Branch1][C][C][Ring1][Ring1] |
CCn1nc(C)c(Br)c1C[C@](C)(F)C[C@@H]1COCCN1 | 157,629,764 | [C][C][N][N][=C][Branch1][C][C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C@][Branch1][C][C][Branch1][C][F][C][C@@H1][C][O][C][C][N][Ring1][=Branch1] |
O=C(NCc1cccc2c1OCO2)C(=O)N1CCC[C@@H](C(=O)Nc2ccc(Cl)cn2)C1 | 560,302,141 | [O][=C][Branch1][S][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][Ring1][S] |
CC[S@](=O)CCn1c(COc2ccccc2OC)nnc1N1CC[C@@](C)(C(N)=O)C1 | 1,297,826,581 | [C][C][S@][=Branch1][C][=O][C][C][N][C][Branch1][=N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][N][=C][Ring1][#C][N][C][C][C@@][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2] |
CN(CCNC(=O)Cc1cc(C2CC2)no1)Cc1ccc(F)c(F)c1 | 1,437,476,740 | [C][N][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] |
CC(C(=O)N(C)C[C@@H](C)NC(=O)C[C@H]1CCCCO1)=C1CCCC1 | 1,510,512,992 | [C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C@H1][C][C][C][C][O][Ring1][=Branch1][=C][C][C][C][C][Ring1][Branch1] |
COc1cc(C(=O)Nc2ccc(C(=O)N3CCCC[C@@H]3C)cc2C)ccc1OCC(C)C | 195,711,972 | [C][O][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][=C][Ring1][#C][C][=C][C][=C][Ring2][Ring1][=Branch2][O][C][C][Branch1][C][C][C] |
CCN(CC)C(=O)CN(C)C(=O)c1ccc(OC)c(S(=O)(=O)Cc2cc(C)no2)c1 | 508,640,350 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][=C][Ring2][Ring1][C] |
O=C(c1ccc([N+](=O)[O-])o1)N1CCO[C@]2(CCN(C(=O)[C@H]3C[C@@]34C(=O)Nc3ccccc34)C2)C1 | 1,783,493,147 | [O][=C][Branch1][#C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2][N][C][C][O][C@][Branch2][Ring2][Ring1][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C@H1][C][C@@][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring2][Ring1][Rin... |
COc1cc(N)c(C(=O)O)c(C(F)(F)F)c1 | 575,717,634 | [C][O][C][=C][C][Branch1][C][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C] |
CC(C)COC1CCN(C(=O)Cn2ccc(=O)c3ccccc32)CC1 | 195,038,471 | [C][C][Branch1][C][C][C][O][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][C][Ring2][Ring1][Ring2] |
CCCCN(C(=O)CN1C[C@@H](O)[C@H](CC)C1)c1c(O)nc(=O)n(Cc2ccccc2)c1N | 534,127,023 | [C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N][C][C@@H1][Branch1][C][O][C@H1][Branch1][Ring1][C][C][C][Ring1][Branch2][C][C][Branch1][C][O][=N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][#C][N] |
CCC[C@@H](C)C(=O)N(C)CCN(C)C(=O)c1cncc(Cl)c1 | 1,452,086,010 | [C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] |
c1nc(N2C[C@H]3C[C@@H]3C2)cnc1CNC1CC1 | 380,202,835 | [C][=N][C][Branch1][O][N][C][C@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][=C][N][=C][Ring1][N][C][N][C][C][C][Ring1][Ring1] |
C(CS[C@H]1CCOC1)NC[C@@H]1CCOC1 | 703,103,970 | [C][Branch1][#Branch2][C][S][C@H1][C][C][O][C][Ring1][Branch1][N][C][C@@H1][C][C][O][C][Ring1][Branch1] |
CC(C)NC(=O)c1ccc(N(C)C[C@H](C)NC(=O)[C@@H](C)C#N)nn1 | 1,108,880,015 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][Branch1][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][#N][N][=N][Ring2][Ring1][C] |
CO[C@@H]1C[C@H]2C[C@H]1C[C@]2(O)[C@H](N)c1ccccc1Br | 1,898,327,010 | [C][O][C@@H1][C][C@H1][C][C@H1][Ring1][Branch1][C][C@][Ring1][Branch1][Branch1][C][O][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] |
CC(C)(C)OC(=O)N1CCn2cnc(C(=O)N3CC[C@H](CNC(=O)CC#N)[C@H]3c3cccnc3)c2C1 | 1,806,285,160 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][C][=N][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][#Branch2][C][N][C][=Branch1][C][=O][C][C][#N][C@H1][Ring1][N][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2][C][Ring2][Ring1][=N] |
CN(C)C[C@H](O)CN(Cc1ccccc1)C1CC1 | 381,914,638 | [C][N][Branch1][C][C][C][C@H1][Branch1][C][O][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
O=C(CCc1ncc[nH]1)N1CC[C@@]2(C1)CN(C(=O)c1ncn(-c3ccccc3)n1)CCO2 | 1,784,266,714 | [O][=C][Branch1][#Branch2][C][C][C][=N][C][=C][NH1][Ring1][Branch1][N][C][C][C@@][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C][C][O][Ring2][Ring1][Ring2] |
Cc1ccc(Br)c([C@H](CN)N(C)C[C@H]2OCC[C@@H]2F)c1 | 2,236,344,381 | [C][C][=C][C][=C][Branch1][C][Br][C][Branch2][Ring1][Ring1][C@H1][Branch1][Ring1][C][N][N][Branch1][C][C][C][C@H1][O][C][C][C@@H1][Ring1][Branch1][F][=C][Ring2][Ring1][Ring1] |
C[C@@H]1O[C@H](C)C[C@H]1c1nc(CO)cs1 | 686,404,491 | [C][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Ring1][=Branch1][C][=N][C][Branch1][Ring1][C][O][=C][S][Ring1][#Branch1] |
C#CCO[C@@H](C)C(=O)N1CCC[C@@H](Nc2ccc(C#N)cn2)C1 | 928,721,713 | [C][#C][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][=C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][Ring1][#C] |
CNC1([C@@H](O)C(=O)c2ccsc2C)CC1 | 1,959,919,354 | [C][N][C][Branch1][P][C@@H1][Branch1][C][O][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][C][C][Ring1][=N] |
Fc1cccc(F)c1Cc1nnc(N2CC[C@]3(CCCOC3)C2)n1CCOCC(F)F | 1,750,375,748 | [F][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][=N][N][=C][Branch1][P][N][C][C][C@][Branch1][Branch2][C][C][C][O][C][Ring1][=Branch1][C][Ring1][#Branch2][N][Ring1][#C][C][C][O][C][C][Branch1][C][F][F] |
COC(=O)C[C@@H](OC(=O)[C@H]1CCCN(C(C)=O)C1)C(=O)OC | 796,925,912 | [C][O][C][=Branch1][C][=O][C][C@@H1][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][=Branch2][C][=Branch1][C][=O][O][C] |
CC1(C)[C@H](NCCCN2CCCC2=O)C1(F)F | 2,003,710,009 | [C][C][Branch1][C][C][C@H1][Branch1][=N][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][Ring1][=C][Branch1][C][F][F] |
Cc1ccc(C)c(N2C[C@H](C(=O)N[C@H](C)[C@H](O)CC(C)C)CC2=O)c1 | 1,889,096,808 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#C][N][C][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C][Branch1][C][C][C][C][C][Ring1][S][=O][=C][Ring2][Ring1][Branch2] |
C[C@H]1CN(c2cc(N3CCN(c4ccccn4)CC3)nc(-c3ccccc3)n2)C[C@H](C)O1 | 1,867,973,486 | [C][C@H1][C][N][Branch2][Ring2][=Branch2][C][=C][C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch2][C][C@H1][Branch1][C][C][O][Ring2][Ring1][#C] |
C[C@@H]1C[C@@H](CN(C)CC2(C(N)=S)CC2)CO1 | 1,975,830,965 | [C][C@@H1][C][C@@H1][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=S][C][C][Ring1][=Branch1][C][O][Ring1][#C] |
Cc1nonc1CN(C)C[C@H](O)CN(C)C(=O)c1cnn[nH]1 | 1,379,936,942 | [C][C][=N][O][N][=C][Ring1][Branch1][C][N][Branch1][C][C][C][C@H1][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=N][NH1][Ring1][Branch1] |
CCCOc1ccc(C(=O)N[C@@H](C)C(=O)N2CCCC[C@@H]2C)cc1 | 1,862,062,766 | [C][C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring2] |
CCc1cc(CN2C[C@@H]3C[C@]3(CN)C2)n(CC)n1 | 2,029,648,348 | [C][C][C][C][=C][Branch1][S][C][N][C][C@@H1][C][C@][Ring1][Ring1][Branch1][Ring1][C][N][C][Ring1][Branch2][N][Branch1][Ring1][C][C][N][=Ring1][S] |
Cc1ccc(O)c(NC2=NC(=O)/C(=C\c3ccc(N(C)C)cc3)S2)c1 | 210,613,750 | [C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][=C][N][C][=N][C][=Branch1][C][=O][/C][=Branch1][P][=C][\C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][S][Ring1][S][=C][Ring2][Ring1][Branch2] |
CCCC[C@@H](CNC(=O)C=C(C)C)NC(=O)c1ccc2nonc2c1 | 1,286,118,074 | [C][C][C][C][C@@H1][Branch1][=N][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=N][O][N][=C][Ring1][Branch1][C][=Ring1][=Branch2] |
CNCCC[C@]1(C)NC[C@@H](C(F)(F)F)CO1 | 1,980,066,544 | [C][N][C][C][C][C@][Branch1][C][C][N][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][O][Ring1][O] |
CCCN[C@@H](Cc1c(F)cccc1Br)C(F)(F)CC | 2,274,017,191 | [C][C][C][N][C@@H1][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Br][C][Branch1][C][F][Branch1][C][F][C][C] |
CN(Cc1ncnn1CC(F)F)c1nnc(C2CC2)n1CCc1cccc(C(N)=O)c1 | 1,767,178,011 | [C][N][Branch1][#C][C][C][=N][C][=N][N][Ring1][Branch1][C][C][Branch1][C][F][F][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2] |
Cn1cc([C@]2(O)CCCO[C@@H]2C(C)(C)C)cn1 | 1,997,656,346 | [C][N][C][=C][Branch2][Ring1][Ring2][C@][Branch1][C][O][C][C][C][O][C@@H1][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=N][Ring1][S] |
C=CC(=O)Nc1ccc(C(=O)NC[C@@H]2CC[C@H](C(F)(F)F)O2)cc1 | 906,199,684 | [C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C@@H1][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] |
CCC(C)(C)[C@H](N)Cc1nnn(C(C)(C)C)n1 | 690,570,350 | [C][C][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][N][C][C][N][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=Ring1][=Branch2] |
C/C=C(/C)C(=O)N[C@H](C)CCNC(=O)c1ncccc1C(F)(F)F | 1,580,463,270 | [C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |
CNC(=O)C(C)(C)Cn1c(-c2ccc(Cl)cc2)nnc1N(Cc1ccnn1C)C1CC1 | 1,748,076,999 | [C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][N][=C][Ring1][N][N][Branch1][#Branch2][C][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][Ring1][Ring1] |
COC[C@]1(C)C[C@@H]1CN(C)[C@H]1CNC(C)(C)C1 | 2,248,726,614 | [C][O][C][C@][Branch1][C][C][C][C@@H1][Ring1][Ring2][C][N][Branch1][C][C][C@H1][C][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1] |
CC(C)(C(=O)NCC1[C@@H]2CN(C(=O)C[C@H]3CC=CCC3)C[C@@H]12)C1CC1 | 1,509,690,081 | [C][C][Branch1][C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][C][C@H1][C][C][=C][C][C][Ring1][=Branch1][C][C@@H1][Ring1][#C][Ring1][=C][C][C][C][Ring1][Ring1] |
CN1CCC(N2CCC(NC(=O)CNS(=O)(=O)c3ccc(Cl)s3)CC2)CC1 | 512,591,905 | [C][N][C][C][C][Branch2][Ring2][Branch1][N][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][#Branch2] |
O=C(NC1CCN(C2CCN(C(=O)[C@@H]3CCCSC3)CC2)CC1)c1c[nH]c(=O)cn1 | 1,836,140,720 | [O][=C][Branch2][Ring2][Ring2][N][C][C][C][N][Branch2][Ring1][#Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C@@H1][C][C][C][S][C][Ring1][=Branch1][C][C][Ring1][=C][C][C][Ring2][Ring1][Ring2][C][=C][NH1][C][=Branch1][C][=O][C][=N][Ring1][#Branch1] |
CCCN(C[C@H]1CCCNC1)c1nnco1 | 1,979,115,510 | [C][C][C][N][Branch1][#Branch2][C][C@H1][C][C][C][N][C][Ring1][=Branch1][C][=N][N][=C][O][Ring1][Branch1] |
CO[C@@H](C)C[C@H](O)c1csc(C)n1 | 384,276,718 | [C][O][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1] |
O[C@@H](CNC1CCC(OC(F)F)CC1)COCc1ccccc1F | 644,662,832 | [O][C@@H1][Branch2][Ring1][Ring1][C][N][C][C][C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][C][Ring1][#Branch2][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
CCC1(CN(C)[C@@]2(C(=O)O)CCCOC2)CC1 | 2,304,779,788 | [C][C][C][Branch2][Ring1][Branch1][C][N][Branch1][C][C][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][O][C][Ring1][=Branch2][C][C][Ring1][#C] |
CN(C(=O)OC(C)(C)C)[C@@H]1CCN(C(=O)c2nn(C)cc2B2OC(C)(C)C(C)(C)O2)C1 | 2,255,823,690 | [C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][C][C][N][Branch2][Ring2][C][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][C][Ring2][Ring1][=Branch1] |
CN(C(=O)[C@@]1(C)C=CCC1)[C@H](CNC(=O)C1(C2CC2)CC1)C1CC1 | 1,738,783,167 | [C][N][Branch1][#C][C][=Branch1][C][=O][C@@][Branch1][C][C][C][=C][C][C][Ring1][=Branch1][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
CNCC[C@@H](C)N1CCCC[C@@]12CCOC2 | 1,937,573,499 | [C][N][C][C][C@@H1][Branch1][C][C][N][C][C][C][C][C@@][Ring1][=Branch1][C][C][O][C][Ring1][Branch1] |
CN(C)CCCC(=O)N1C[C@@H](C(F)(F)F)[C@H](CNCC#N)C1 | 1,755,769,998 | [C][N][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C@H1][Branch1][=Branch1][C][N][C][C][#N][C][Ring1][=C] |