smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
Fc1ccc(N[C@@H]2CCC23CNC3)cn1 | 1,975,352,877 | [F][C][=C][C][=C][Branch1][=N][N][C@@H1][C][C][C][Ring1][Ring2][C][N][C][Ring1][Ring2][C][=N][Ring1][=C] |
C[C@]1(NC(=O)c2cnc3cccnn23)CCN(c2nccnc2C#N)C1 | 1,065,339,804 | [C][C@][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][=Branch1][C][C][N][Branch1][O][C][=N][C][=C][N][=C][Ring1][=Branch1][C][#N][C][Ring2][Ring1][=Branch2] |
COc1cc(F)cc(C(=O)N(C)C[C@@H](C)O)c1 | 2,213,726,517 | [C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][#C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch1][C][C][O][=C][Ring1][#C] |
CCN(C(=O)[C@H](C)n1cccc1)[C@H](C)CNC(=O)c1ccsc1 | 1,445,247,079 | [C][C][N][Branch1][S][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=C][C][=C][Ring1][Branch1][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1] |
CCn1nc(C)c(CN(C)C(=O)C(=O)N2CCC[C@H]2CC(C)C)c1C | 1,335,548,468 | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][=Branch1][C] |
CCN(C[C@@H](C)N)C(=O)N[C@H]1CCC[C@@H](C)C1 | 1,996,950,279 | [C][C][N][Branch1][#Branch1][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C@H1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1] |
C[C@@H]1C[C@@H]1CCNC[C@H]1CCC[C@@H](CN)O1 | 1,990,175,971 | [C][C@@H1][C][C@@H1][Ring1][Ring1][C][C][N][C][C@H1][C][C][C][C@@H1][Branch1][Ring1][C][N][O][Ring1][Branch2] |
CC12CC(CN1C(=O)C13CCC(CC1)N3)C2 | 1,340,809,027 | [C][C][C][C][Branch2][Ring1][=Branch1][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][Ring1][#Branch1][C][Ring1][#C] |
C[C@@]1(C2CCC2)CCCN1c1nc(NN)ncc1Br | 2,231,926,944 | [C][C@@][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][C][C][N][Ring1][=Branch2][C][=N][C][Branch1][Ring1][N][N][=N][C][=C][Ring1][Branch2][Br] |
CC(C)C[C@H](Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1)C(=O)NCc1ccc(F)cc1 | 82,195,288 | [C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][=C][N][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][=C][S][Ring1][P][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
C1CC[C@H](Cc2nc([C@H]3CCCN3)no2)NC1 | 257,923,933 | [C][C][C][C@H1][Branch2][Ring1][C][C][C][=N][C][Branch1][Branch2][C@H1][C][C][C][N][Ring1][Branch1][=N][O][Ring1][#Branch2][N][C][Ring1][P] |
Cc1ccc(-c2ccc3nc(CC(=O)O)c(Br)n3n2)o1 | 259,073,330 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][=C][C][=N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][Branch1][C][Br][N][Ring1][#Branch2][N][=Ring1][=C][O][Ring2][Ring1][Ring1] |
CC[C@@H](CNC(=O)c1cc(F)cc(Br)c1)C(=O)OC | 592,865,205 | [C][C][C@@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C] |
COCc1nc(CNC(=O)N[C@@H]2CC[C@H](c3cccc(F)c3)C2)c(-c2ccccc2)s1 | 441,034,887 | [C][O][C][C][=N][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][C@@H1][C][C][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][N] |
CCN(CC)S(=O)(=O)c1cccc(C(=O)N(C)c2cc(OC)c(OC)c(OC)c2)c1 | 607,569,053 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][=C][Ring2][Ring1][=Branch1] |
CC(C)[C@H](C)C(=O)N(C)[C@@H](C)CNC(=O)c1cc(C(F)(F)F)no1 | 1,383,008,348 | [C][C][Branch1][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][O][Ring1][=Branch2] |
CNCCc1cncn1[C@@H](C)c1cccnc1 | 2,250,286,707 | [C][N][C][C][C][=C][N][=C][N][Ring1][Branch1][C@@H1][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
O=C(NCC[C@@H]1C[C@@H]1C1CC1)C(F)F | 712,676,482 | [O][=C][Branch1][=C][N][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][Ring1][Ring1][C][Branch1][C][F][F] |
CCCN[C@H](CCCOC)c1cc[nH]n1 | 1,933,380,139 | [C][C][C][N][C@H1][Branch1][=Branch1][C][C][C][O][C][C][C][=C][NH1][N][=Ring1][Branch1] |
CCN[C@@H]1CC[C@@H](C)C[C@H]1OC[C@H]1C[C@H](O)C1 | 2,025,174,739 | [C][C][N][C@@H1][C][C][C@@H1][Branch1][C][C][C][C@H1][Ring1][#Branch1][O][C][C@H1][C][C@H1][Branch1][C][O][C][Ring1][Branch1] |
N#CC(C(=O)NC1CC1)=c1sc(=Cc2ccc3c(c2)OCCO3)c(=O)n1-c1ccc(Cl)cc1 | 480,152,655 | [N][#C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][S][C][=Branch2][Ring1][C][=C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][P][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
CCc1nc2ccccc2n1CCC(=O)N1CCN(CC)C[C@H]1CC | 1,449,468,495 | [C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring1][C][C][C][C@H1][Ring1][Branch2][C][C] |
C[C@@H](C#N)C(=O)N1CC=C(CNC(=O)[C@@H]2CCn3cncc3C2)CC1 | 1,017,528,277 | [C][C@@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@@H1][C][C][N][C][=N][C][=C][Ring1][Branch1][C][Ring1][=Branch2][C][C][Ring2][Ring1][Ring1] |
CSC1(CNC(=O)NN[C@@]2(C)CCS(=O)(=O)C2)CCC1 | 789,290,597 | [C][S][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][N][C@@][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][Branch2][C][C][C][Ring2][Ring1][C] |
COc1ccc([C@H](C)NC(=O)N[C@H](C2CC2)C2(CO)CCOCC2)c(Br)c1 | 1,312,401,432 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][Ring1][C][O][C][C][O][C][C][Ring1][Branch2][C][Branch1][C][Br][=C][Ring2][Ring1][=Branch2] |
C#CCO[C@@H](C)C(=O)N1CCC2(CCCN(C(=O)CCOCCNC(=O)OC(C)(C)C)C2)CC1 | 1,805,838,854 | [C][#C][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][Ring1][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][O][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][#Branch2] |
C[C@@H]1OCC[C@]12CN(C(=O)C(=O)N[C@@H]1CCCN(C(=O)OC(C)(C)C)CC1)C[C@@H](C)O2 | 808,417,044 | [C][C@@H1][O][C][C][C@][Ring1][Branch1][C][N][Branch2][Ring2][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=C][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][#Branch2] |
O=C1[C@H]2CC[C@@H](C2)[C@@H]1c1ccn2nccc2n1 | 2,253,064,750 | [O][=C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@@H1][Ring1][#Branch1][C][C][=C][N][N][=C][C][=C][Ring1][Branch1][N][=Ring1][=Branch2] |
O=C(NCCN1CCN(c2ccccc2)CC1)C(=O)NCc1cnn(Cc2ccccc2)c1 | 580,471,426 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N] |
CCCN=c1nc(N2CC(C)(C3CC3)C2)c(Br)c[nH]1 | 2,107,112,372 | [C][C][C][N][=C][N][=C][Branch1][P][N][C][C][Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][Branch2][C][Branch1][C][Br][=C][NH1][Ring1][#C] |
C[C@@H](C(F)F)N(C)C[C@H](F)C1CNC1 | 1,885,178,407 | [C][C@@H1][Branch1][=Branch1][C][Branch1][C][F][F][N][Branch1][C][C][C][C@H1][Branch1][C][F][C][C][N][C][Ring1][Ring2] |
C[C@]12CN(C3=NC[C@H](CBr)S3)CC[C@H]1C2(F)F | 1,908,908,288 | [C][C@][C][N][Branch1][N][C][=N][C][C@H1][Branch1][Ring1][C][Br][S][Ring1][#Branch1][C][C][C@H1][Ring1][=N][C][Ring1][=C][Branch1][C][F][F] |
C[C@](O)(CNC(=O)c1ccc(Cl)c(Cl)c1N)c1ccco1 | 1,618,695,948 | [C][C@][Branch1][C][O][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][=C][C][=C][O][Ring1][Branch1] |
Cc1ccc(CO[C@@H](C)C(=O)NNC(=O)C(C)(C)O)cc1 | 861,206,208 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C][=C][Ring2][Ring1][Ring2] |
Cc1noc(CNC(=O)NCc2csc(-c3ccccc3)n2)n1 | 115,819,136 | [C][C][=N][O][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][=N][Ring2][Ring1][=Branch1] |
CC[C@H](C)c1nnc(N2C[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C2)n1CCn1ccnc1C | 1,708,423,912 | [C][C][C@H1][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][O][N][C][C@H1][Branch1][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C][N][Ring2][Ring1][Ring1][C][C][N][C][=C][N][=C][Ring1][Branch1][C] |
O=C(COC(=O)COc1ccc(C(=O)c2ccccc2)cc1)N[C@H]1CCS(=O)(=O)C1 | 196,512,286 | [O][=C][Branch2][Ring1][#C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][N][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] |
O=C1CC2(CC2)CC(=O)N1[C@@]12CCCNC[C@H]1C2 | 2,035,665,744 | [O][=C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C@@][C][C][C][N][C][C@H1][Ring1][#Branch1][C][Ring1][Branch2] |
CC[C@]12C[C@@H]1CN([C@@]1(CN)CC[C@H]1COC)C2 | 2,026,277,567 | [C][C][C@][C][C@@H1][Ring1][Ring1][C][N][Branch1][=C][C@@][Branch1][Ring1][C][N][C][C][C@H1][Ring1][=Branch1][C][O][C][C][Ring1][#C] |
Cc1cc(Cl)c(Br)cc1N[C@H](C)[C@@H]1CCCOC1 | 2,082,743,883 | [C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Br][C][=C][Ring1][Branch2][N][C@H1][Branch1][C][C][C@@H1][C][C][C][O][C][Ring1][=Branch1] |
c1cc(CN[C@H]2CCN3CCC[C@H]23)no1 | 123,208,479 | [C][=C][C][Branch1][#C][C][N][C@H1][C][C][N][C][C][C][C@H1][Ring1][Branch2][Ring1][Branch1][=N][O][Ring1][#C] |
CO[C@@H]1CCN(c2ncc([C@@H](C)N)s2)C1 | 234,791,024 | [C][O][C@@H1][C][C][N][Branch1][#C][C][=N][C][=C][Branch1][=Branch1][C@@H1][Branch1][C][C][N][S][Ring1][Branch2][C][Ring1][=N] |
C[C@@H]1CC[C@H](CNC[C@@H]2[C@@H]3CCOC[C@H]32)OC1 | 2,005,174,860 | [C][C@@H1][C][C][C@H1][Branch1][#C][C][N][C][C@@H1][C@@H1][C][C][O][C][C@H1][Ring1][=Branch1][Ring1][#Branch1][O][C][Ring1][S] |
CCC[C@@H](O)CN1CCCC[C@@]12CCOC2 | 1,473,895,861 | [C][C][C][C@@H1][Branch1][C][O][C][N][C][C][C][C][C@@][Ring1][=Branch1][C][C][O][C][Ring1][Branch1] |
O=C(NCCC1(CO)CC1)[C@@H]1C[C@H]2C[C@H]1[C@H]1C[C@@H]12 | 633,332,749 | [O][=C][Branch1][=N][N][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch1][C@@H1][C][C@H1][C][C@H1][Ring1][Branch1][C@H1][C][C@@H1][Ring1][Ring1][Ring1][=Branch1] |
C[C@H]([C@H]1CCCN1)N(C)C1CC(n2cncn2)C1 | 2,061,772,802 | [C][C@H1][Branch1][Branch2][C@H1][C][C][C][N][Ring1][Branch1][N][Branch1][C][C][C][C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][=Branch2] |
COc1ccc(C(=O)C2(C)CSC2)nn1 | 1,962,284,844 | [C][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][C][Branch1][C][C][C][S][C][Ring1][Branch1][N][=N][Ring1][=N] |
C[C@H]1CN(C(=O)C(=O)Nc2ccc(CN3CCOC3=O)cc2)CC[C@H]1N1CCN(C)CC1 | 763,915,378 | [C][C@H1][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][Ring1][Branch1][=O][C][=C][Ring1][=N][C][C][C@H1][Ring2][Ring1][Branch2][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] |
CN(CCn1cc(Br)cn1)C(=O)c1sccc1F | 356,276,577 | [C][N][Branch1][=N][C][C][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][F] |
C[C@@](O)(CC(=O)O)CN1CCCCCC1 | 221,016,679 | [C][C@@][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][N][C][C][C][C][C][C][Ring1][#Branch1] |
CCN([C@H](c1cccnc1)c1ccc(F)c(C)c1)S(=O)(=O)/C=C\c1ccc(F)cc1 | 751,125,388 | [C][C][N][Branch2][Ring1][#Branch2][C@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][/C][=C][\C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
Cc1nc(C)c(C(=O)NC[C@@]2(C)CCN(C(=O)[C@H]3CC=CCC3)C2)o1 | 1,536,949,206 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C@@][Branch1][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C@H1][C][C][=C][C][C][Ring1][=Branch1][C][Ring1][=C][O][Ring2][Ring1][Branch2] |
CC(C)c1cc(NC(=O)N[C@@H](c2nccn2C)C(F)(F)F)no1 | 1,773,306,663 | [C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][=N][C][=C][N][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F][=N][O][Ring2][Ring1][Ring2] |
O=C1C[C@@H]2C[C@H]2CN1[C@@]1(C(=O)O)C[C@H]2CC[C@H]1C2 | 2,323,292,939 | [O][=C][C][C@@H1][C][C@H1][Ring1][Ring1][C][N][Ring1][#Branch1][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][C][C][C@H1][Ring1][=Branch2][C][Ring1][Branch1] |
COc1ccc(C(=O)N[C@@H]2CCC[C@@H](NCC#N)C2)c(OC)c1 | 981,481,534 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@@H1][Branch1][Branch1][N][C][C][#N][C][Ring1][#Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] |
CN[C@@H](c1scc(Br)c1Cl)[C@H]1C[C@H]2CC[C@H]1C2 | 2,246,447,687 | [C][N][C@@H1][Branch1][N][C][S][C][=C][Branch1][C][Br][C][=Ring1][=Branch1][Cl][C@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1] |
C[C@H](NCC1=CCOCC1)c1ccc(S(=O)(=O)C(F)F)cc1 | 834,859,600 | [C][C@H1][Branch1][O][N][C][C][=C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][F][C][=C][Ring1][N] |
Cc1cc([C@H](CC[C@@H]2CC[C@@H]2C2CC2)NN)c(Br)s1 | 2,342,553,755 | [C][C][=C][C][Branch2][Ring1][Ring1][C@H1][Branch1][=C][C][C][C@@H1][C][C][C@@H1][Ring1][Ring2][C][C][C][Ring1][Ring1][N][N][=C][Branch1][C][Br][S][Ring2][Ring1][C] |
Cc1cc(C)cc(COC2(C(=O)O)CNC2)c1 | 2,004,111,270 | [C][C][=C][C][Branch1][C][C][=C][C][Branch1][S][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][N][C][Ring1][#Branch1][=C][Ring1][S] |
COc1ccc(CN(C)CC(=O)NNC(=O)C(C)(C)C)cn1 | 764,371,802 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=N][Ring2][Ring1][Ring2] |
C[C@@H]1C[C@H](N(C)C(=O)Nc2ncc3c(n2)CCCCC3)CCN1C | 2,064,084,783 | [C][C@@H1][C][C@H1][Branch2][Ring1][O][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch2][C][C][N][Ring2][Ring1][=Branch1][C] |
C=CCCO[C@@H](C)C(=O)N1CCN(CC(=O)Nc2ccon2)CC1 | 1,112,671,576 | [C][=C][C][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][=C][O][N][=Ring1][Branch1][C][C][Ring1][#C] |
C#CCCN1CC([C@H](C)NC(=O)c2nccn3cc(C)nc23)C1 | 970,708,790 | [C][#C][C][C][N][C][C][Branch2][Ring1][#Branch2][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=N][C][=C][N][C][=C][Branch1][C][C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][Ring1] |
CC(C)(C)OC(=O)Nc1ccc(F)c(NC(=O)N[C@@H]2CC3(CCC3)Oc3ccccc32)c1 | 758,243,695 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C@@H1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][=C][Ring2][Ring1][Branch2] |
CC(C)c1nnc(C(=O)N2CC3(C[C@@H](O)CNC3=O)C2)s1 | 1,773,737,092 | [C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][Branch1][N][C][C@@H1][Branch1][C][O][C][N][C][Ring1][#Branch1][=O][C][Ring1][O][S][Ring2][Ring1][C] |
CS(=O)(=O)[C@@H]1COC[C@H]1NC(=O)C1(N)CC2(CCC2)C1 | 2,207,480,743 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][O][C][C@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][Branch2] |
C=CCC(CC=C)C(=O)N[C@H]1[C@@H]2CN(CCn3cccn3)C[C@@H]21 | 1,114,318,652 | [C][=C][C][C][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][N][C@H1][C@@H1][C][N][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][C][C@@H1][Ring1][N][Ring1][=N] |
COC(=O)CC[C@H](NC(=O)CC1(C#N)CCCCC1)C(=O)O | 1,593,846,617 | [C][O][C][=Branch1][C][=O][C][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][Branch1][Ring1][C][#N][C][C][C][C][C][Ring1][Branch2][C][=Branch1][C][=O][O] |
CCCc1nccc(=N[C@H]2CC[C@H]2NC)[nH]1 | 1,981,756,338 | [C][C][C][C][=N][C][=C][C][=Branch1][#Branch2][=N][C@H1][C][C][C@H1][Ring1][Ring2][N][C][NH1][Ring1][=N] |
C[C@@H]1CCNC[C@H]1C(=O)N1CCC=C(F)C1 | 694,320,860 | [C][C@@H1][C][C][N][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][F][C][Ring1][#Branch1] |
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C(=O)N(C)C | 1,795,904,768 | [C][C][Branch1][C][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][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][=Branch1][C][=O][N][Branch1][C][C][C] |
CCCC(=O)N1CC[C@H](CNC(=O)CN(C)c2ccccc2)[C@@H](C)C1 | 1,371,433,213 | [C][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][C][Ring2][Ring1][Ring2] |
C[C@H]1CCCC[C@H]1NC(=O)C12CC(CCN1)C2 | 2,017,442,704 | [C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][=Branch1][C][C][N][Ring1][=Branch1][C][Ring1][#Branch1] |
COCCCC(=O)NCC[C@@H]1CCCCN1C(=O)c1ccoc1C | 1,704,813,065 | [C][O][C][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C] |
C[C@H]1CN(C)CC[C@@H]1Nc1cccnc1 | 122,741,749 | [C][C@H1][C][N][Branch1][C][C][C][C][C@@H1][Ring1][#Branch1][N][C][=C][C][=C][N][=C][Ring1][=Branch1] |
C[C@@H]1OCC[C@@H]1[C@H](O)[C@H](N)c1cc(F)c(Br)c(F)c1 | 2,142,175,120 | [C][C@@H1][O][C][C][C@@H1][Ring1][Branch1][C@H1][Branch1][C][O][C@H1][Branch1][C][N][C][=C][C][Branch1][C][F][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][=Branch2] |
C[C@H](c1cnn(C)c1)N(C)C(=O)C1[C@H]2CCC[C@H]12 | 181,379,550 | [C][C@H1][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C@H1][C][C][C][C@H1][Ring1][=Branch1][Ring1][Branch1] |
CCO[C@@H]1C[C@H](N[C@@H]2[C@H]3COC[C@H]32)[C@@]1(C)CC | 2,006,195,273 | [C][C][O][C@@H1][C][C@H1][Branch1][N][N][C@@H1][C@H1][C][O][C][C@H1][Ring1][Branch1][Ring1][=Branch1][C@@][Ring1][O][Branch1][C][C][C][C] |
CS[C@@H](C)CNCC(=O)N(C)C(C)C | 122,048,957 | [C][S][C@@H1][Branch1][C][C][C][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C] |
CNCc1nccc(Nc2cccc(C#N)c2)n1 | 258,865,022 | [C][N][C][C][=N][C][=C][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=N][Ring1][#C] |
CCCn1ncc(Br)c1C(=O)c1ncc(Cl)n1C | 2,045,558,389 | [C][C][C][N][N][=C][C][Branch1][C][Br][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=N][C][=C][Branch1][C][Cl][N][Ring1][=Branch1][C] |
CC[C@H]1NCC[C@H]1NC(=O)c1cc(C)ccc1N | 2,071,727,258 | [C][C][C@H1][N][C][C][C@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N] |
CN(C(=O)N[C@@H]1C[C@@H](c2ccccc2)Oc2ccccc21)C1CCN(S(C)(=O)=O)CC1 | 1,685,567,773 | [C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2] |
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc3ccoc3cn1)C2)c1cc2n(n1)CCCO2 | 1,797,436,815 | [O][=C][Branch2][Ring2][Ring2][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][C][=C][O][C][=Ring1][Branch1][C][=N][Ring1][=Branch2][C][Ring2][Ring1][Ring1][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][O][Ring1][#Branch1] |
CCC(=N)N1CCC[C@](O)(C(F)(F)F)C1 | 1,924,458,855 | [C][C][C][=Branch1][C][=N][N][C][C][C][C@][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O] |
CC(C)[C@H](C(=O)O)[C@]1(N)CS[C@H](C)C1 | 1,927,656,536 | [C][C][Branch1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@][Branch1][C][N][C][S][C@H1][Branch1][C][C][C][Ring1][#Branch1] |
C[C@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1)C(=O)NCCN(C)C | 556,905,163 | [C][C@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C] |
CN1CCOc2cc(NC(=O)c3sc4ncccc4c3N)ccc21 | 1,633,660,581 | [C][N][C][C][O][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1] |
Cc1ccc(NC(=O)N[C@H]2CC23CC(O)C3)cc1OCC(F)F | 930,125,338 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C@H1][C][C][Ring1][Ring1][C][C][Branch1][C][O][C][Ring1][Branch1][C][=C][Ring1][P][O][C][C][Branch1][C][F][F] |
C[C@H](COCC(=O)N[C@H](C)CNC(=O)C(N)=O)c1ccccc1 | 1,704,054,899 | [C][C@H1][Branch2][Ring1][Branch2][C][O][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1cccc(CCC(=O)N(CCN(C)C(=O)C(F)F)C(C)C)c1 | 1,511,718,910 | [C][C][=C][C][=C][C][Branch2][Ring1][=C][C][C][C][=Branch1][C][=O][N][Branch1][S][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][F][F][C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch1] |
CNC(=O)[C@@H](C)NC[C@H]1CN(C(=O)c2ncccc2C)CCO1 | 1,421,796,238 | [C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][C@H1][C][N][Branch1][=C][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][C][O][Ring1][#C] |
C[C@H]1C[C@@H]1Cc1nc(NN)cc(C2CC2)n1 | 1,989,271,021 | [C][C@H1][C][C@@H1][Ring1][Ring1][C][C][=N][C][Branch1][Ring1][N][N][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][O] |
CC(C)C#CC(=O)N1CCN([C@H]2CCN(c3cnc(F)cn3)C2)CC1 | 1,110,700,160 | [C][C][Branch1][C][C][C][#C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C@H1][C][C][N][Branch1][N][C][=C][N][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][Ring1][N][C][C][Ring2][Ring1][C] |
Cc1cccc(Cc2cnc(NC(=O)CN3CCCC[C@H]3CCS(C)(=O)=O)s2)c1 | 428,850,132 | [C][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][C][=C][N][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][S][Ring2][Ring1][Branch1][=C][Ring2][Ring1][N] |
C[C@@H](CCNC(=O)c1ccccn1)NC(=O)c1ccc(C#N)[nH]1 | 1,075,370,424 | [C][C@@H1][Branch1][S][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][NH1][Ring1][#Branch1] |
CNCC=Cc1nn(C)c(C)c1Br | 2,241,985,745 | [C][N][C][C][=C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][Br] |
C[C@@H]1C[C@H](C(=O)N(C)C[C@H]2CCC[C@H]2C)N1 | 1,983,280,165 | [C][C@@H1][C][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][C][C][C][C@H1][Ring1][Branch1][C][N][Ring1][#C] |
COC[C@@]1(O)CCCN(C(=O)C2CC(C)C2)C1 | 1,946,451,186 | [C][O][C][C@@][Branch1][C][O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][Ring1][Branch1][C][Ring1][=C] |
CCc1c([C@H](CN)N(C)CC2CC2)cnn1C | 2,004,792,193 | [C][C][C][=C][Branch1][S][C@H1][Branch1][Ring1][C][N][N][Branch1][C][C][C][C][C][C][Ring1][Ring1][C][=N][N][Ring1][=C][C] |