smiles
large_stringlengths 5
271
| zinc_id
int64 213
2.38B
| SELFIES
stringlengths 13
1.1k
|
|---|---|---|
COC(=O)c1c(S(=O)(=O)N2CSC[C@H]2C(=O)N[C@@H](C)C(C)C)n[nH]c1C | 1,209,497,876 | [C][O][C][=Branch1][C][=O][C][C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][S][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][C][=N][NH1][C][=Ring2][Ring1][Branch1][C] |
CCS(=O)(=O)CCn1c(-c2cccnc2)nnc1N1CCC[C@@H](C)CC1 | 1,516,809,168 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][C][C@@H1][Branch1][C][C][C][C][Ring1][Branch2] |
C[C@H]1CCCC[C@H]1CNC(=O)C(=O)NCCc1ccc(Br)s1 | 559,515,341 | [C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1] |
CO[C@@H](CC(C)C)CS(=O)(=O)N1CCC[C@H](CNC(=O)C(C)(C)C)C1 | 420,673,111 | [C][O][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C] |
COC(=O)c1c(F)ccc(NC(=O)NC[C@@H](C)N2CCc3ccccc32)c1F | 519,732,183 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring2][Ring1][#Branch1][F] |
CCS(=O)(=O)CCN(C)c1nnc(Cc2ccccn2)n1CC(=O)NC(C)C | 1,766,678,092 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][Branch1][C][C][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Ring1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C] |
C=CC1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@](C)(O)c2cccs2)CC1 | 1,539,890,418 | [C][=C][C][C][C][N][Branch2][Ring2][=Branch1][C][=N][N][=C][Branch1][=C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][N][Ring1][N][C][C@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring2][Ring1][O] |
Cc1ccc(C(=O)C(=O)N2CC[C@@]3(CN(C(=O)Cn4ccncc4=O)CCO3)C2)cc1 | 1,783,741,707 | [C][C][=C][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@@][Branch2][Ring1][Branch2][C][N][Branch1][#C][C][=Branch1][C][=O][C][N][C][=C][N][=C][C][Ring1][=Branch1][=O][C][C][O][Ring1][S][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=C] |
CC(C)[C@@H](Br)[C@@H](C)NC(=O)c1c(F)ccc(Cl)c1F | 2,226,572,756 | [C][C][Branch1][C][C][C@@H1][Branch1][C][Br][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][F] |
Cc1cccc(O[C@@H](C)C(=O)OCCOc2ccc(S(N)(=O)=O)cc2)c1 | 54,170,610 | [C][C][=C][C][=C][C][Branch2][Ring1][S][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][C][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][=Branch2] |
CNC(=O)C[C@@H](NC(=O)C(=O)N1CC[C@@H](S(=O)(=O)NC(C)C)C1)c1ccccc1 | 514,686,040 | [C][N][C][=Branch1][C][=O][C][C@@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCc1c(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCO3)cnc2c1c(=O)n(C)c(=O)n2C | 513,782,213 | [C][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=N][C][=C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] |
CCO[C@@H](CCN(C)C)CNC(=O)c1nn(-c2ccc(CC)cc2)c2c1CCC2 | 176,911,264 | [C][C][O][C@@H1][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=N][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2][C][=C][Ring1][=N][C][C][C][Ring1][Branch1] |
O=C(NCCSc1ccc(Cl)cc1)c1ccoc1C1(O)CCOCC1 | 370,462,417 | [O][=C][Branch1][S][N][C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=C][O][C][=Ring1][Branch1][C][Branch1][C][O][C][C][O][C][C][Ring1][#Branch1] |
CCN1C[C@@H]2CCC[C@]2(NC(=O)[C@H](C)C#N)C1 | 1,111,668,706 | [C][C][N][C][C@@H1][C][C][C][C@][Ring1][Branch1][Branch1][N][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][#N][C][Ring1][#C] |
O=C(N[C@@H]1CCN(CC(F)(F)F)C1=O)c1ccn(-c2ccc(Cl)cc2)n1 | 270,165,802 | [O][=C][Branch2][Ring1][Branch1][N][C@@H1][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][=O][C][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=Ring1][N] |
CCNC(=O)c1ccc(NC(=O)C(=O)N2CC[C@@H](C(C)(C)C)C[C@H]2C)c(C)c1 | 511,286,170 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][#Branch2][C][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] |
COc1ccc(S[C@@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1 | 15,519,730 | [C][O][C][=C][C][=C][Branch2][Ring1][S][S][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][C][=C][Ring2][Ring1][=Branch2] |
COCCn1cc2c(n1)[C@H](NC(=O)Nc1ccc(-c3nncs3)cc1)CCC2 | 459,525,153 | [C][O][C][C][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][=N][N][=C][S][Ring1][Branch1][C][=C][Ring1][O][C][C][C][Ring2][Ring1][=Branch1] |
O=C(N[C@@H]1C[C@H]1Cc1ccccc1)c1ccccc1NS(=O)(=O)C(F)(F)F | 1,633,899,008 | [O][=C][Branch1][S][N][C@@H1][C][C@H1][Ring1][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F] |
CCCCS(=O)(=O)Cc1noc(-c2ccc(N3CCC(C)CC3)nc2)n1 | 278,061,699 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][O][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][N][=C][Ring1][=N][=N][Ring2][Ring1][C] |
CCOc1cccc(CN(CCO)S(=O)(=O)c2cc(C(=O)O)cs2)c1 | 1,597,155,191 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][=N][C][N][Branch1][Ring2][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][S][Ring1][Branch2][=C][Ring2][Ring1][=Branch1] |
Cn1nccc1CC(=O)N1[C@H]2CC[C@@H]1C[C@@H]2NC(=O)c1ccc(Cl)s1 | 1,000,584,470 | [C][N][N][=C][C][=C][Ring1][Branch1][C][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1] |
C[C@@H](CC(=O)NNc1cnnn1C)Cc1ccc(Cl)cc1 | 857,272,471 | [C][C@@H1][Branch1][S][C][C][=Branch1][C][=O][N][N][C][=C][N][=N][N][Ring1][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
O=C1CCCc2cc(N/C=C3/C(=O)N(c4ccccc4Cl)C(=O)c4ccccc43)ccc2N1 | 728,501,505 | [O][=C][C][C][C][C][=C][C][Branch2][Ring2][Ring1][N][/C][=C][/C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1][=C][C][=C][Ring2][Ring1][O][N][Ring2][Ring1][S] |
C[C@@H](c1nc(Cc2ccc(F)cc2)no1)[S@@](=O)Cc1cccc(C(N)=O)n1 | 502,870,134 | [C][C@@H1][Branch2][Ring1][=Branch1][C][=N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring1][=N][S@@][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=N][Ring1][=Branch2] |
Cc1ccc(-c2cccnc2)cc1NC(=O)C(=O)NCCNC(=O)C(C)(C)C | 376,563,485 | [C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C] |
CCCn1cc(C(=O)NCc2cccc(-c3nc(C(=O)OCC)n[nH]3)c2)c(C)n1 | 1,448,759,366 | [C][C][C][N][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][P][C][=N][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][=N][NH1][Ring1][#Branch2][=C][Ring1][S][C][Branch1][C][C][=N][Ring2][Ring1][#Branch2] |
CN(C)c1nc(CNC(=O)CCc2ccccc2Br)nc(N2CCOCC2)n1 | 1,889,370,667 | [C][N][Branch1][C][C][C][=N][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2] |
CC(C)N1CCN(C(=O)c2ccc([C@@H](C)NC(=O)OC(C)(C)C)cc2)CC1 | 841,378,016 | [C][C][Branch1][C][C][N][C][C][N][Branch2][Ring2][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][S][C][C][Ring2][Ring1][Branch2] |
Cn1ncc(C(=O)NS(=O)(=O)CCCC(F)(F)F)c1Cc1ccccc1 | 774,169,017 | [C][N][N][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@@H](NC(=O)NCC1(c2ccccc2)CCC1)c1nnnn1-c1ccccc1 | 115,706,399 | [C][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C=CCC[C@H](C)[C@@H](N)[C@@]1(O)CCOCC1(C)C | 1,996,466,402 | [C][=C][C][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][N][C@@][Branch1][C][O][C][C][O][C][C][Ring1][#Branch1][Branch1][C][C][C] |
C[C@H](C(=O)N1CC2(CCCN2C(=O)[C@@H](O)c2ccccc2)C1)c1ccc(O)cc1 | 1,842,791,467 | [C][C@H1][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][#Branch1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] |
Cc1nc(CN2CCN([C@@H]3CCN(c4ccccc4Cl)C3=O)CC2)cs1 | 554,048,793 | [C][C][=N][C][Branch2][Ring1][P][C][N][C][C][N][Branch2][Ring1][Ring2][C@@H1][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][N][=O][C][C][Ring2][Ring1][Ring1][=C][S][Ring2][Ring1][=Branch2] |
C#CCCNCc1nc2c(s1)CCN(C(=O)/C=C/C(C)(C)C)C2 | 1,264,188,507 | [C][#C][C][C][N][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][N][Branch1][#C][C][=Branch1][C][=O][/C][=C][/C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C] |
C#CC[C@H]1COCCN1C(=O)CC1(C)CCCC1 | 1,875,832,734 | [C][#C][C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1] |
Cc1cc(OCC(=O)N2CCCC[C@@H]2C(=O)OCc2ccccc2)ccc1[N+](=O)[O-] | 1,271,204,162 | [C][C][=C][C][Branch2][Ring1][=N][O][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][#Branch2][N+1][=Branch1][C][=O][O-1] |
C[C@H]1CN(c2nnc(-c3ccc(O)nc3)n2CC2CC2)CC2(CCOCC2)O1 | 1,345,686,084 | [C][C@H1][C][N][Branch2][Ring1][O][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][N][=C][Ring1][#Branch1][N][Ring1][N][C][C][C][C][Ring1][Ring1][C][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][O][Ring2][Ring1][O] |
C=C[C@H]1CCCN1CC[C@@H]1CC(C)(C)CN1 | 1,916,184,648 | [C][=C][C@H1][C][C][C][N][Ring1][Branch1][C][C][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][#Branch1] |
COc1ncccc1NC(=O)c1cc(Br)ccc1-n1cnnn1 | 1,533,993,574 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=N][N][=N][Ring1][Branch1] |
C=C(CN1[C@H]2CC[C@@H]1C[C@H](F)C2)OC | 1,889,125,330 | [C][=C][Branch1][P][C][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@H1][Branch1][C][F][C][Ring1][Branch2][O][C] |
O=C[C@@H]1CCCN1c1ccc(C(F)(F)F)cn1 | 1,940,681,548 | [O][=C][C@@H1][C][C][C][N][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2] |
C=CCC1(C(=O)NCC2(C)CCN([C@H](C)C(N)=O)CC2)CCCCC1 | 1,733,453,732 | [C][=C][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][N][Branch1][#Branch2][C@H1][Branch1][C][C][C][Branch1][C][N][=O][C][C][Ring1][N][C][C][C][C][C][Ring2][Ring1][=Branch1] |
COc1ccc(Nc2nc(-c3nc(C4(NC(=O)OC(C)(C)C)CCCC4)no3)cs2)cc1 | 904,418,073 | [C][O][C][=C][C][=C][Branch2][Ring2][#C][N][C][=N][C][Branch2][Ring2][Ring1][C][=N][C][Branch2][Ring1][Branch2][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][Ring1][=N][=N][O][Ring2][Ring1][C][=C][S][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=C] |
CCc1cccc(-n2c(=C(C#N)C(=O)NC3CCCC3)sc(=Cc3ccoc3)c2=O)c1 | 727,416,391 | [C][C][C][=C][C][=C][C][Branch2][Ring2][Branch2][N][C][=Branch2][Ring1][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][S][C][=Branch1][=Branch2][=C][C][C][=C][O][C][=Ring1][Branch1][C][Ring2][Ring1][=Branch1][=O][=C][Ring2][Ring1][=N] |
C[C@@H](Nc1ccccn1)C(=O)Nc1ccc(C2(NC(=O)Cc3c(F)cccc3Cl)CCC2)cc1 | 1,789,659,534 | [C][C@@H1][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][N][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][C][Ring1][S][C][=C][Ring2][Ring1][=Branch1] |
CCN(CC)CCOC(=O)c1cccc(C)c1NC(=O)Cc1ccc(F)cn1 | 890,496,579 | [C][C][N][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1] |
Cc1cnc(C[C@@]2(C#N)CCCOCC2)nc1 | 1,941,585,638 | [C][C][=C][N][=C][Branch1][#C][C][C@@][Branch1][Ring1][C][#N][C][C][C][O][C][C][Ring1][=Branch2][N][=C][Ring1][S] |
COCC[C@@H]1COCCN1C(=O)Nc1ncc(Cc2ccccc2F)s1 | 291,922,756 | [C][O][C][C][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][Ring1][=N] |
CCN(CC)[C@@H]1CCN(C(=O)C(=O)NC[C@@H]2CN(Cc3ccccc3)CCO2)C1 | 555,678,560 | [C][C][N][Branch1][Ring1][C][C][C@@H1][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][=N][C][Ring2][Ring1][Branch2] |
COc1cc(CCC(=O)N[C@H]2CC[C@@](O)(C(F)(F)F)C2)cc(OC)c1O | 615,175,109 | [C][O][C][=C][C][Branch2][Ring1][N][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C@@][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1][O] |
C[C@H]1CC[C@H](C)N1CCN1CCN(Cc2cc(C(=O)O)ccc2Cl)CC1 | 833,604,628 | [C][C@H1][C][C][C@H1][Branch1][C][C][N][Ring1][=Branch1][C][C][N][C][C][N][Branch2][Ring1][C][C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][Cl][C][C][Ring1][P] |
C#C[C@H](N[C@H](CCCC)C(=O)O)C1CCCC1 | 2,024,399,836 | [C][#C][C@H1][Branch1][=C][N][C@H1][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1] |
CCCC[C@H](Cc1ccccn1)OC(=O)CN1C(=O)c2ccc(C)cc2C1=O | 747,119,064 | [C][C][C][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][O][=O] |
Cc1cc(CN(C)c2nnc([C@@H]3CCOC3)n2C[C@@](C)(O)c2ccco2)no1 | 1,761,680,948 | [C][C][=C][C][Branch2][Ring2][Branch1][C][N][Branch1][C][C][C][=N][N][=C][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][N][Ring1][#Branch2][C][C@@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][=N][O][Ring2][Ring1][O] |
CN1C(=O)N[C@@]2(CCC[C@@H]2CNC(=O)N2CCN(Cc3ccccn3)CC2)C1=O | 681,216,754 | [C][N][C][=Branch1][C][=O][N][C@@][Branch2][Ring1][S][C][C][C][C@@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][C][Ring2][Ring1][O][=O] |
O=C1N[C@@H](Cc2c[nH]c3cc(F)ccc23)C(=O)N1c1nc2c(s1)CCCC2 | 552,785,524 | [O][=C][N][C@@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][P][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1] |
O=C1CCOc2ccccc2N1CC(=O)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 | 747,572,901 | [O][=C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] |
O=C(CCN1C(=O)c2ccccc2C1=O)N[C@@H]1CCCN(C(=O)NC[C@@H]2CCCO2)C1 | 585,940,707 | [O][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C@@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][O][Ring1][Branch1][C][Ring1][#C] |
CC(F)(F)C(=O)N1CCC(N2CCC(NC(=O)CCc3cccc([N+](=O)[O-])c3)CC2)CC1 | 1,833,643,132 | [C][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][Ring1][N][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][C][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][#Branch2] |
COc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)N3CC[C@H]4CN(C)C[C@H]43)c2)cc1 | 646,941,057 | [C][O][C][=C][C][=C][Branch2][Ring2][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C@H1][C][N][Branch1][C][C][C][C@H1][Ring1][=Branch1][Ring1][=Branch2][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][N] |
CN(C)c1ncc(CNC(=O)N[C@H](COc2ccccc2)c2ccccc2)n1C | 435,505,274 | [C][N][Branch1][C][C][C][=N][C][=C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch2][C] |
CCOC(=O)c1cc(C)sc1NC(=O)N1CCC(C(=O)NCCOC)CC1 | 611,069,232 | [C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][C][O][C][C][C][Ring1][=N] |
Cc1csc(CCC(=O)N2[C@H]3CC[C@@H]2C[C@H]3NC(=O)C[C@H]2CCOC2)n1 | 1,001,773,460 | [C][C][=C][S][C][Branch2][Ring1][#C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C@H1][C][C][O][C][Ring1][Branch1][=N][Ring2][Ring1][=Branch2] |
Cc1cnc(N[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)OC(C)(C)C)c(C#N)n1 | 1,971,135,734 | [C][C][=C][N][=C][Branch2][Ring1][=N][N][C@@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][Ring1][C][#N][=N][Ring2][Ring1][Branch2] |
CCOC(=O)N1CCN(C(=O)CNc2cccc(C(=O)N3CCC(O)CC3)c2)CC1 | 751,037,135 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][S][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][=C][Ring1][#C][C][C][Ring2][Ring1][=Branch2] |
CC[C@@H](C)NC(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)CC1CC(F)(F)C1 | 1,708,626,796 | [C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][C][Branch1][=C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=N][N][=C][Ring1][N][N][Branch1][C][C][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1] |
C=CCN(CCNc1ccccc1)CCOC | 234,629,079 | [C][=C][C][N][Branch1][N][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C] |
Cc1ccc(-n2ncc(C(=O)NNC(=O)[C@H]3COc4ccccc4O3)c2C)cc1 | 29,604,783 | [C][C][=C][C][=C][Branch2][Ring2][Branch1][N][N][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][=C][Ring2][Ring1][Branch1][C][C][=C][Ring2][Ring1][N] |
CCC(CC)C(=O)N1C(=O)CC[C@@H]1COC(=O)c1ccc(C#N)cc1 | 1,854,738,713 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][C][C@@H1][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] |
C[C@H](Oc1ccccc1C#N)C(=O)NCCc1cc(F)cc(F)c1 | 341,915,767 | [C][C@H1][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] |
CCN(CCCN1CCCC1)C(=O)C(=O)Nc1c(C)sc(C)c1C(=O)O | 1,596,324,152 | [C][C][N][Branch1][O][C][C][C][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][S][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O] |
CCCN(CC1CC1)C(=O)C(=O)N1CCC(n2cc(Br)cn2)CC1 | 1,325,044,077 | [C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][Branch1][O][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][C][C][Ring1][N] |
CC(C)(C)OC(=O)NC[C@]12C[C@H]1CN(C(=O)c1ccc(B3OC(C)(C)C(C)(C)O3)o1)C2 | 2,259,920,855 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@][C][C@H1][Ring1][Ring1][C][N][Branch2][Ring2][C][C][=Branch1][C][=O][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][O][Ring1][=C][C][Ring2][Ring1][=Branch1] |
CN(C)CC(C)(C)Cn1c(C2CCC2)nnc1N1CC[C@@H]2OCCC[C@@H]2C1 | 1,298,071,466 | [C][N][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=N][N][=C][Ring1][=Branch2][N][C][C][C@@H1][O][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2] |
CC(=O)c1ccc(OCCCC(=O)N2CCCC[C@@H]2C2CCN(C(=O)C3(C#N)CCC3)CC2)cc1 | 1,824,270,355 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=Branch2][O][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][C][C][Ring1][=Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][S] |
CO[C@@H]1CCN(c2nnc(-c3ccccn3)n2C[C@@]2(N(C)C)CCSC2)C1 | 1,505,101,520 | [C][O][C@@H1][C][C][N][Branch2][Ring1][P][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Ring1][O][C][C@@][Branch1][=Branch1][N][Branch1][C][C][C][C][C][S][C][Ring1][Branch2][C][Ring2][Ring1][=Branch2] |
Cc1nc2ccc(NC(=O)N[C@@H](C)c3ccc(N4CCCOC4=O)cc3)cn2n1 | 836,587,354 | [C][C][N][=C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][O][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][=C][N][Ring2][Ring1][=Branch2][N][=Ring2][Ring1][N] |
Cc1ccc(OC[C@@H](C)NC(=O)C(=O)NCc2cn3ccc(C)cc3n2)cc1 | 793,742,392 | [C][C][=C][C][=C][Branch2][Ring2][C][O][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][N][C][=C][C][Branch1][C][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][O] |
CCc1ncccc1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(CO)on1 | 1,798,731,288 | [C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][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][=C][Branch1][Ring1][C][O][O][N][=Ring1][#Branch1] |
Cc1cnn(CCn2c([C@@H]3CCOC3)nnc2N2CCC(OC(C)C)CC2)c1 | 1,693,311,353 | [C][C][C][=N][N][Branch2][Ring2][Ring1][C][C][N][C][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][=N][N][=C][Ring1][#Branch2][N][C][C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][C][Ring1][#Branch2][C][=Ring2][Ring1][O] |
O=C(Nc1cccn(Cc2ccccc2)c1=O)N1CCO[C@H]([C@@H]2CCCO2)C1 | 125,799,245 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][N][C][C][O][C@H1][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][C][Ring1][O] |
O=C(O)NCc1ccc(NC(=O)NC[C@@H](O)COc2cccc(F)c2)cc1 | 739,988,006 | [O][=C][Branch1][C][O][N][C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1] |
CC(=O)NC(C)(C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@]1(C)CCCN1)CCO2 | 1,839,120,247 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C][C@@][Branch1][Ring2][C][Ring1][#Branch1][C][N][Branch1][#C][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][C][N][Ring1][=Branch1][C][C][O][Ring1][#C] |
C#CC(CC)(CC)NCC12CC(F)(CO1)C2 | 1,905,208,289 | [C][#C][C][Branch1][Ring1][C][C][Branch1][Ring1][C][C][N][C][C][C][C][Branch1][C][F][Branch1][Branch1][C][O][Ring1][=Branch1][C][Ring1][#Branch1] |
COc1ccc([N+](=O)[O-])c(C(=O)Nc2cc(NC(=O)/C=C/c3ccco3)ccc2Cl)c1 | 1,860,458,536 | [C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][S][Cl][=C][Ring2][Ring1][=N] |
Cc1ncc(Br)cc1NC(=O)C(=O)NC[C@@H]1CSCCS1 | 835,182,958 | [C][C][=N][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][C][S][C][C][S][Ring1][=Branch1] |
Cc1nc(-n2cnc(I)c2I)ncc1CO | 304,268,661 | [C][C][=N][C][Branch1][N][N][C][=N][C][Branch1][C][I][=C][Ring1][=Branch1][I][=N][C][=C][Ring1][=N][C][O] |
COc1ccc(Cc2nnc(S)n2N=Cc2c(C)nn(Cc3ccccc3)c2Cl)cc1 | 744,747,022 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][C][=N][N][=C][Branch1][C][S][N][Ring1][=Branch1][N][=C][C][C][Branch1][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=N][Cl][C][=C][Ring2][Ring1][=N] |
O=C(O[C@@H]1CCCN(c2cccc(F)c2)C1=O)c1ccnc(OCC(F)F)c1 | 758,639,135 | [O][=C][Branch2][Ring1][Branch2][O][C@@H1][C][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=N][=O][C][=C][C][=N][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=C][Ring1][O] |
Cc1cc(NC(=O)C(=O)N[C@@H]2CCC[C@H](C)C2)n(-c2nc3ccccc3s2)n1 | 551,708,140 | [C][C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][=Ring2][Ring1][O] |
COCCn1cc(CN[C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)cn1 | 267,324,234 | [C][O][C][C][N][C][=C][Branch2][Ring2][C][C][N][C@H1][C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Ring1][S][C][=N][Ring2][Ring1][#Branch1] |
O=C(c1ccnc2ccccc12)N1CCC([C@H]2CCCCN2C(=O)c2cccc3cc[nH]c23)CC1 | 1,828,318,450 | [O][=C][Branch1][#C][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][#Branch2][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][C][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring2][Ring1][#Branch1] |
C=C1CC([C@H](N)C(=C)COC(C)C)C1 | 1,885,733,949 | [C][=C][C][C][Branch1][S][C@H1][Branch1][C][N][C][=Branch1][C][=C][C][O][C][Branch1][C][C][C][C][Ring1][=N] |
C[C@H](CNC(=O)C(=O)N1CCC[C@H](CC(=O)OC(C)(C)C)C1)c1ccncc1 | 1,330,002,102 | [C][C@H1][Branch2][Ring2][Ring1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][#C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C][C][=C][C][=N][C][=C][Ring1][=Branch1] |
CN(C)[C@@H]1CCCN(C(=O)C#CC(C)(C)C)C1 | 837,388,970 | [C][N][Branch1][C][C][C@@H1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][#C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C] |
Cc1ccc(Cl)cc1N1CC[C@@H](CNC(=O)N2CCO[C@@H](CC(=O)O)C2)C1 | 832,935,595 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][C@@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Ring1][#Branch2][C][Ring2][Ring1][Ring1] |
COc1ccc(CCC(=O)Nc2ccc(C3(NC(=O)c4cnccc4C(F)(F)F)CCC3)cc2)cc1 | 1,787,679,600 | [C][O][C][=C][C][=C][Branch2][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring2][C] |
O=C(Nc1cnn(C[C@@H]2CCCO2)c1)N[C@@H](CO)c1cccc(Cl)c1Cl | 666,174,331 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=N][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=Ring1][O][N][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] |