smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
Cn1cc([C@@H]2C[C@H]2CNCc2cc3cccc4c3n(c2=O)CCC4)cn1 | 1,849,804,300 | [C][N][C][=C][Branch2][Ring1][#C][C@@H1][C][C@H1][Ring1][Ring1][C][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch1][C][Ring1][#Branch2][=O][C][C][C][Ring1][Branch2][C][=N][Ring2][Ring1][=Branch2] |
O=C1CCC[C@H]1CN1[C@H]2CC[C@@H]1C[C@H](CO)C2 | 2,012,588,933 | [O][=C][C][C][C][C@H1][Ring1][Branch1][C][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@H1][Branch1][Ring1][C][O][C][Ring1][=Branch2] |
C=CCCCN(CC)[C@H](C)CNC(=O)c1ccc(C(N)=O)nc1 | 1,157,280,855 | [C][=C][C][C][C][N][Branch1][Ring1][C][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][=C][Ring1][=Branch2] |
COc1ccc(C(=O)N2CC[C@@H](NCCOCC(C)C)C[C@@H]2C)cc1 | 1,699,738,340 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][O][N][C][C][O][C][C][Branch1][C][C][C][C][C@@H1][Ring1][=C][C][C][=C][Ring2][Ring1][#Branch1] |
CCO[C@@H](C)C(=O)N(C)C[C@H](O)CN(C)C(=O)c1ncccn1 | 1,488,425,338 | [C][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=N][C][=C][C][=N][Ring1][=Branch1] |
C[C@]1(C(=O)Nc2cccnc2O)CCCO1 | 674,787,640 | [C][C@][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][#C] |
C[C@@H](CCCCNC(=O)C#CC1CC1)NC(=O)c1ccc[nH]1 | 1,756,905,911 | [C][C@@H1][Branch1][P][C][C][C][C][N][C][=Branch1][C][=O][C][#C][C][C][C][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1] |
Cc1nnc2ccc(CNCC3[C@H]4CC[C@H]34)cn12 | 2,067,575,880 | [C][C][=N][N][=C][C][=C][C][Branch1][=N][C][N][C][C][C@H1][C][C][C@H1][Ring1][Branch1][Ring1][Ring2][=C][N][Ring1][P][Ring1][=C] |
CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1[C@@H](CN[C@@H]1C[C@@H]3CNC[C@]3(C)C1)C2 | 2,309,720,655 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Ring1][Branch1][C@@H1][Branch2][Ring1][C][C][N][C@@H1][C][C@@H1][C][N][C][C@][Ring1][Branch1][Branch1][C][C][C][Ring1][=Branch2][C][Ring1][P] |
CC[C@H](C)CCC(=O)N[C@@H]1CCCC[C@H]1NC(=O)c1cc(C)on1 | 1,384,844,711 | [C][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1] |
C[C@@H](C(=O)NC[C@H](NC(=O)CC(C)(F)F)C1CC1)c1ccsc1 | 1,385,963,603 | [C][C@@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][F][F][C][C][C][Ring1][Ring1][C][C][=C][S][C][=Ring1][Branch1] |
O=C(Cc1cccc2ccccc12)NCC(=O)N[C@H](c1ccc(Cl)cc1)c1cccs1 | 59,419,898 | [O][=C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][S][Ring1][Branch1] |
NC[C@]1(OCCc2cnoc2)C[C@H]2CC[C@H]1C2 | 2,007,362,761 | [N][C][C@][Branch1][O][O][C][C][C][C][=N][O][C][=Ring1][Branch1][C][C@H1][C][C][C@H1][Ring1][=C][C][Ring1][Branch1] |
CC[C@@H](N)CCC(=O)NCC(CC)(CC)OC | 391,704,185 | [C][C][C@@H1][Branch1][C][N][C][C][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][C][Branch1][Ring1][C][C][O][C] |
O=C(Cc1cc(F)ccc1Br)[C@@H]1C[C@H]1C1CCCC1 | 2,135,397,840 | [O][=C][Branch1][=C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][C][C][Ring1][Branch1] |
COc1ccc(C(=O)N2CC[C@H](NC(=O)/C=C(\C)C3CC3)[C@H]2C)cc1 | 1,490,078,755 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][/C][=C][Branch1][C][\C][C][C][C][Ring1][Ring1][C@H1][Ring1][=C][C][C][=C][Ring2][Ring1][#Branch1] |
C[C@H](NC(=O)C(=O)NCCN(C)Cc1ccc(F)cc1)c1ccc2c(c1)CC(=O)N2C | 804,569,086 | [C][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C] |
CC(=O)c1ccc(NC(=O)COc2nonc2CC(=O)Nc2ccc(Cl)cc2)cc1 | 1,872,666,620 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][O][C][=N][O][N][=C][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][O] |
CN[C@@H](C[C@H]1CC12CC2)CN1CCC(NC(=O)OC(C)(C)C)CC1 | 722,842,835 | [C][N][C@@H1][Branch1][O][C][C@H1][C][C][Ring1][Ring1][C][C][Ring1][Ring1][C][N][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=C] |
CO[C@@H]1CN(c2ccc(N)c(N)c2)CC[C@H]1C | 300,122,870 | [C][O][C@@H1][C][N][Branch1][#C][C][=C][C][=C][Branch1][C][N][C][Branch1][C][N][=C][Ring1][Branch2][C][C][C@H1][Ring1][=C][C] |
COCCNS(=O)(=O)N[C@H](CC(=N)NO)C(F)(F)F | 2,108,294,927 | [C][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][Branch1][Branch2][C][C][=Branch1][C][=N][N][O][C][Branch1][C][F][Branch1][C][F][F] |
CC(=O)N(C)CC(=O)N[C@@H](CNC(=O)c1nc[nH]n1)CC(C)C | 1,388,509,430 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C][N][=C][NH1][N][=Ring1][Branch1][C][C][Branch1][C][C][C] |
C[C@H](O)CN(Cc1ccccc1)C1(C(=O)O)CCN(C(=O)OCc2ccccc2)CC1 | 1,893,025,488 | [C][C@H1][Branch1][C][O][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] |
COCC(COC)C[C@@H](N)[C@@H](OC)C1CC1 | 1,992,698,918 | [C][O][C][C][Branch1][Ring2][C][O][C][C][C@@H1][Branch1][C][N][C@@H1][Branch1][Ring1][O][C][C][C][C][Ring1][Ring1] |
C[C@@H]1CN(C(=O)c2cc3ccccc3nc2O)C[C@@](C)(C(F)F)O1 | 621,133,038 | [C][C@@H1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][O][C][C@@][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][F][F][O][Ring2][Ring1][#Branch1] |
Cc1ccc(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)c2ccc(-n4cnnc4)cc2)C3)cc1[N+](=O)[O-] | 1,799,329,210 | [C][C][=C][C][=C][Branch2][Ring2][=N][C][C][=Branch1][C][=O][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][C][=C][Ring1][O][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][S][N+1][=Branch1][C][=O][O-1] |
CC1(C)[C@H]2CO[C@@]1(C[C@@H]1CCNCC1=O)C2 | 2,245,169,766 | [C][C][Branch1][C][C][C@H1][C][O][C@@][Ring1][=Branch1][Branch1][O][C][C@@H1][C][C][N][C][C][Ring1][=Branch1][=O][C][Ring1][=N] |
COc1ccc(C[C@@H](C)CN2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)cc1F | 769,441,337 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][C@@H1][Branch1][C][C][C][N][C][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][C][Ring1][S][C][=C][Ring2][Ring1][#Branch2][F] |
CC[C@H](C)[C@@H](C(F)F)N1C[C@@H](C)C(=O)NC1=O | 2,250,117,222 | [C][C][C@H1][Branch1][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][F][F][N][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][Branch2][=O] |
C[C@@H](C#N)C(=O)NC[C@@H](C1CC1)N(C)C(=O)c1cnn2ccncc12 | 1,450,853,311 | [C][C@@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=N][N][C][=C][N][=C][C][=Ring1][=Branch2][Ring1][=Branch1] |
CSC1([C@@H](CN)NC[C@@H]2CCCO2)CCC1 | 304,260,429 | [C][S][C][Branch1][#C][C@@H1][Branch1][Ring1][C][N][N][C][C@@H1][C][C][C][O][Ring1][Branch1][C][C][C][Ring1][=C] |
O=C([C@H]1CCc2nc(O)nc(O)c2C1)N1CCC([C@@H]2CCCCN2C(=O)C/N=C/c2ccco2)CC1 | 1,828,996,092 | [O][=C][Branch2][Ring1][Branch1][C@H1][C][C][C][=N][C][Branch1][C][O][=N][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][N][N][C][C][C][Branch2][Ring1][#Branch1][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][/N][=C][/C][=C][C][=C][O][Ring1][Branch1][C][C][Ring2][Ring1][=Branch1] |
CCC[C@@H](COC)N[C@H](C)c1ncccn1 | 1,979,232,012 | [C][C][C][C@@H1][Branch1][Ring2][C][O][C][N][C@H1][Branch1][C][C][C][=N][C][=C][C][=N][Ring1][=Branch1] |
Cc1nn(Cc2ccccc2)c(C)c1C=c1sc(=C(C#N)C#N)n(C[C@H]2CCCO2)c1=O | 917,355,897 | [C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][=N][C][=C][S][C][=Branch1][Branch2][=C][Branch1][Ring1][C][#N][C][#N][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][Ring1][S][=O] |
CCc1cnccc1[C@H](N)[C@@](C)(O)[C@@H](CC)NC(=O)OC(C)(C)C | 2,000,069,637 | [C][C][C][=C][N][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][N][C@@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
Cn1ccc([C@](C)(OCCN)c2ccco2)n1 | 2,252,291,333 | [C][N][C][=C][C][Branch2][Ring1][C][C@][Branch1][C][C][Branch1][Branch1][O][C][C][N][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][S] |
CN1CC[C@H](CN(C)Cc2cnoc2C2CC2)C1 | 2,026,995,558 | [C][N][C][C][C@H1][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][C][C][=N][O][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][Ring1][P] |
COC[C@@]1(C)C=CCN1[C@@H]1CC(F)(F)C[C@H]1O | 2,248,609,413 | [C][O][C][C@@][Branch1][C][C][C][=C][C][N][Ring1][=Branch1][C@@H1][C][C][Branch1][C][F][Branch1][C][F][C][C@H1][Ring1][#Branch1][O] |
COc1ccc(F)cc1C[C@H](O)CCCN | 76,071,294 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C@H1][Branch1][C][O][C][C][C][N] |
CON(C)c1nnc(C(C)C)n1C[C@@H](c1cccc(F)c1)N(C)C | 1,770,229,847 | [C][O][N][Branch1][C][C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Branch1][C][C][C] |
C[C@H]1CCN[C@H]1c1cncn1CC1COC1 | 1,939,184,484 | [C][C@H1][C][C][N][C@H1][Ring1][Branch1][C][=C][N][=C][N][Ring1][Branch1][C][C][C][O][C][Ring1][Ring2] |
Cc1ccc(C(=O)NC[C@@H]2C[C@H]2CF)c(N)c1 | 1,909,488,182 | [C][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C@@H1][C][C@H1][Ring1][Ring1][C][F][C][Branch1][C][N][=C][Ring1][S] |
CCCSC[C@H](C)NCCc1cccc(OCc2ccccc2)c1 | 1,941,167,574 | [C][C][C][S][C][C@H1][Branch1][C][C][N][C][C][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C] |
O=C(O)[C@]12C[C@H]1CN(CC[C@H]1C[C@@H]1C1CC1)C2 | 1,945,408,641 | [O][=C][Branch1][C][O][C@][C][C@H1][Ring1][Ring1][C][N][Branch1][=N][C][C][C@H1][C][C@@H1][Ring1][Ring1][C][C][C][Ring1][Ring1][C][Ring1][=C] |
CCC[C@@]1(CO)CCCN1C(=O)C(=O)Nc1ccc(NC(=O)[C@H](C)n2cncn2)cc1 | 578,601,639 | [C][C][C][C@@][Branch1][Ring1][C][O][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][S] |
CC(C)N1C[C@H](C(=O)N2CCN(c3ccc(C#N)nn3)CC2)CC1=O | 1,056,056,730 | [C][C][Branch1][C][C][N][C][C@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][N][=N][Ring1][Branch2][C][C][Ring1][=C][C][C][Ring2][Ring1][Branch1][=O] |
CC(C)(C)CN(CC(F)(F)F)C(=O)c1cc2c(cn1)OCCO2 | 425,464,879 | [C][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][O][C][C][O][Ring1][Branch2] |
Cc1ccc2ccc([C@@H](O)c3nc[nH]n3)nc2n1 | 2,219,406,121 | [C][C][=C][C][=C][C][=C][C][Branch1][N][C@@H1][Branch1][C][O][C][N][=C][NH1][N][=Ring1][Branch1][=N][C][Ring1][=N][=N][Ring1][P] |
CC(=O)N[C@H](CCNC(=O)CNS(=O)(=O)N(C)C)C(C)C | 1,395,466,401 | [C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][C] |
COC(=O)[C@H](CC(C)C)N[C@H]1C[C@H]1F | 1,887,432,666 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C@H1][C][C@H1][Ring1][Ring1][F] |
CN([C@@H]1CCCC[C@@H]1O)[C@@H](CN)C(C)(C)C | 166,585,630 | [C][N][Branch1][#Branch2][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][C@@H1][Branch1][Ring1][C][N][C][Branch1][C][C][Branch1][C][C][C] |
CC(C)(C)OC(=O)N[C@@]1([C@@H](N)C2CC3(CC(F)C3)C2)CCCOC1 | 2,304,451,585 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@][Branch2][Ring1][Branch1][C@@H1][Branch1][C][N][C][C][C][Branch1][=Branch2][C][C][Branch1][C][F][C][Ring1][Branch1][C][Ring1][Branch2][C][C][C][O][C][Ring1][S] |
Cc1noc(C(C)C)c1C(=O)N(C)CC(=O)Nc1cccc(F)c1 | 344,571,741 | [C][C][=N][O][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
NCc1cnc(N2CCC(F)(C3CC3)CC2)o1 | 1,949,888,694 | [N][C][C][=C][N][=C][Branch2][Ring1][Ring1][N][C][C][C][Branch1][C][F][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][#Branch2][O][Ring1][#C] |
C[C@H]1C[C@@H]1COC1(CN(C)C)CCNCC1 | 1,983,090,180 | [C][C@H1][C][C@@H1][Ring1][Ring1][C][O][C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][C][N][C][C][Ring1][#Branch2] |
C=CCCOCCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCN(C(=O)NC)CC1 | 1,359,223,149 | [C][=C][C][C][O][C][C][N][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=N][N][=C][Ring1][=C][N][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][#Branch2] |
COc1cccc(CCNC(=O)[C@@H](CCC(N)=O)N2C(=O)c3ccccc3C2=O)c1OC | 531,290,429 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][N][O][C] |
CN1CCO[C@H](c2ccc(NC(=O)c3ccc4[nH]cnc4c3)cc2)C1 | 74,890,003 | [C][N][C][C][O][C@H1][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][C][Ring2][Ring1][Branch2] |
Nc1ccc2c(c1Br)OCCO2 | 236,381,050 | [N][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][Br][O][C][C][O][Ring1][Branch2] |
CN(C[C@@H]1CCCN(C(=O)[C@@H]2CCC(=O)N2)C1)c1nccnc1C#N | 1,058,693,429 | [C][N][Branch2][Ring1][#Branch2][C][C@@H1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Ring1][=C][C][=N][C][=C][N][=C][Ring1][=Branch1][C][#N] |
O/C(=N/C1CCN(C2CCCC2)CC1)N1C[C@H]2COC[C@@H](C1)O2 | 328,761,214 | [O][/C][=Branch2][Ring1][Ring1][=N][/C][C][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][O][N][C][C@H1][C][O][C][C@@H1][Branch1][Ring2][C][Ring1][Branch2][O][Ring1][#Branch1] |
C[C@H](N[C@H]1CCN(C(C)(C)C)C1)[C@@]1(C)CCN1 | 1,999,875,779 | [C][C@H1][Branch2][Ring1][Ring1][N][C@H1][C][C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][C@@][Branch1][C][C][C][C][N][Ring1][Branch1] |
C[C@@H]1CCC[C@@H](NCC2(O)CC(NC(=O)OC(C)(C)C)C2)[C@@H]1C | 1,976,175,161 | [C][C@@H1][C][C][C][C@@H1][Branch2][Ring1][N][N][C][C][Branch1][C][O][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][C@@H1][Ring2][Ring1][Branch1][C] |
Cc1sc(C(=O)N[C@H]2CNC(C)(C)C2)c(C)c1Br | 2,218,967,751 | [C][C][S][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@H1][C][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][=C][Branch1][C][C][C][=Ring1][S][Br] |
Cn1[nH]c(CN[C@H]2C[C@H](CNC(=O)CN3CCCC3)C2)nc1=O | 1,417,801,366 | [C][N][NH1][C][Branch2][Ring1][=Branch2][C][N][C@H1][C][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][N][C][C][C][C][Ring1][Branch1][C][Ring1][=C][=N][C][Ring2][Ring1][Branch1][=O] |
CO[C@H]1CC(=O)N(C[C@@H]2CC[C@@H]3C[C@H]2CO3)C1 | 2,298,323,390 | [C][O][C@H1][C][C][=Branch1][C][=O][N][Branch1][=C][C][C@@H1][C][C][C@@H1][C][C@H1][Ring1][=Branch1][C][O][Ring1][Branch1][C][Ring1][#C] |
CCNC(=O)[C@@H]1CCCN1C[C@H](CBr)c1ccccc1 | 2,169,611,035 | [C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][C@H1][Branch1][Ring1][C][Br][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@H](C(=O)NC[C@H]1C[C@H](NC(=O)[C@H]2CC=CCC2)C1)C(F)(F)F | 1,679,029,200 | [C][C@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C@H1][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C@H1][C][C][=C][C][C][Ring1][=Branch1][C][Ring1][=N][C][Branch1][C][F][Branch1][C][F][F] |
C[C@H](OC[C@@H]1CC(C)(C)CCO1)[C@H]1CCN1 | 2,242,978,892 | [C][C@H1][Branch1][P][O][C][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C][C][O][Ring1][Branch2][C@H1][C][C][N][Ring1][Ring2] |
CC[C@@H]1CN(c2nnc(C(C)C)n2CCN(C)C2CCCCC2)C[C@H]1N1CCOCC1 | 1,694,933,172 | [C][C][C@@H1][C][N][Branch2][Ring1][=N][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][C][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C@H1][Ring2][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1] |
C[C@@H]1CCC[C@H](NC(=O)C2=C(F)CNCC2)C1 | 1,968,841,231 | [C][C@@H1][C][C][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][N][C][C][Ring1][#Branch1][C][Ring1][S] |
C[C@@H]1CCOCC[C@H]1N(C)CC1=CC[C@@H](N)C1 | 2,001,008,912 | [C][C@@H1][C][C][O][C][C][C@H1][Ring1][#Branch1][N][Branch1][C][C][C][C][=C][C][C@@H1][Branch1][C][N][C][Ring1][=Branch1] |
CCOCC(=O)N[C@@H]1CN(C(=O)[C@H](C)CC2CCCCC2)C[C@H]1C | 1,406,309,003 | [C][C][O][C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C@H1][Ring1][S][C] |
CCC1(OC2(C(=O)O)CCCCC2)COC1 | 2,245,021,070 | [C][C][C][Branch1][P][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][=Branch2][C][O][C][Ring1][=C] |
N#CCCC1CCN(C(=O)N[C@H]2C[C@H]3CCCCN3C2=O)CC1 | 564,795,161 | [N][#C][C][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][C][Ring2][Ring1][Ring1] |
CC(C)C[C@H]1CNCC[C@@H]1Nc1cc(Cl)cc(Br)c1 | 2,093,432,984 | [C][C][Branch1][C][C][C][C@H1][C][N][C][C][C@@H1][Ring1][=Branch1][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Br][=C][Ring1][Branch2] |
CC(C)N(C)CC(=O)N[C@H](C)CNC(=O)c1cc(=O)n(C)o1 | 1,392,399,935 | [C][C][Branch1][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][O][Ring1][#Branch1] |
COC(=O)N1CCC(C(C)(C)O)CC1 | 306,912,499 | [C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][C][Ring1][#Branch2] |
CC(C)c1nc(CN2CC(NC(=O)C[C@@H](C)NC(N)=O)C2)no1 | 1,418,974,308 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][#Branch2][C][N][C][C][Branch1][P][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][N][C][Branch1][C][N][=O][C][Ring1][=C][=N][O][Ring2][Ring1][Ring2] |
C[C@]1(O)CCC[C@H](N[C@@H]2CCC[C@H]2CN)C1 | 1,975,888,260 | [C][C@][Branch1][C][O][C][C][C][C@H1][Branch1][O][N][C@@H1][C][C][C][C@H1][Ring1][Branch1][C][N][C][Ring1][#C] |
CN[C@H](c1cn(CCC(C)(F)F)nn1)C1CC1 | 2,023,743,230 | [C][N][C@H1][Branch2][Ring1][Ring2][C][=C][N][Branch1][O][C][C][C][Branch1][C][C][Branch1][C][F][F][N][=N][Ring1][O][C][C][C][Ring1][Ring1] |
Cc1nc(CN(C)C[C@H](N)[C@@H]2C[C@@H]3C[C@@H]3C2)co1 | 2,052,080,401 | [C][C][=N][C][Branch2][Ring1][Branch1][C][N][Branch1][C][C][C][C@H1][Branch1][C][N][C@@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][=C][O][Ring1][P] |
CN(C(=O)c1ccc(I)cn1)C1CCN(CCC(F)(F)F)CC1 | 1,597,241,247 | [C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][I][C][=N][Ring1][#Branch1][C][C][C][N][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][N] |
C[C@@H]1CC[C@H](N2Cc3conc3C2)C[C@@H]1N | 1,982,786,313 | [C][C@@H1][C][C][C@H1][Branch1][=N][N][C][C][=C][O][N][=C][Ring1][Branch1][C][Ring1][Branch2][C][C@@H1][Ring1][=C][N] |
O=C(NNC(=O)c1ccccc1)Nc1cccc2cccnc12 | 65,771,178 | [O][=C][Branch1][#C][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1] |
CCCCN(C)C[C@H]1C[C@H]2CNC[C@H]1C2 | 1,958,806,522 | [C][C][C][C][N][Branch1][C][C][C][C@H1][C][C@H1][C][N][C][C@H1][Ring1][#Branch1][C][Ring1][=Branch1] |
O=C(CCOCC1CC1)NNc1cc(F)ccc1Br | 839,878,763 | [O][=C][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][N][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br] |
CC(C)(C)OC(=O)N1CCC[C@@H]1CN(CC1CC1)C(=O)CCl | 1,959,551,128 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][Cl] |
CN(C(=O)OC(C)(C)C)[C@H](CN=c1ncs[nH]1)c1ccccc1 | 1,982,419,331 | [C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][#Branch2][C][N][=C][N][=C][S][NH1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC1(CC(=O)N[C@H]2C[C@H]3CC[C@@H]2N3C(=O)C[C@H]2CCCO2)CCCC1 | 1,396,690,659 | [C][C][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][N][Ring1][Branch1][C][=Branch1][C][=O][C][C@H1][C][C][C][O][Ring1][Branch1][C][C][C][C][Ring2][Ring1][Branch2] |
CN(CCNCc1cscn1)C(=O)[C@H]1CCCc2ccccc21 | 1,664,018,661 | [C][N][Branch1][N][C][C][N][C][C][=C][S][C][=N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] |
Cc1ccc(NC(=O)c2cc(-c3cc(C)oc3C)nc3onc(C)c23)c(Br)n1 | 771,451,017 | [C][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][=N][C][O][N][=C][Branch1][C][C][C][Ring1][P][=Ring1][=Branch1][C][Branch1][C][Br][=N][Ring2][Ring1][O] |
COc1ccc(CNC(=O)c2ccc(OC(F)F)nc2)cc1OC | 929,207,926 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][N][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][O][C] |
CC(C)(C)OC(=O)c1oncc1[C@H](N)CCO | 1,952,328,134 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][O][N][=C][C][=Ring1][Branch1][C@H1][Branch1][C][N][C][C][O] |
COc1ccc(C)cc1[C@@H](CN)N(Cc1ccccc1)[C@H](C)C(C)C | 2,040,172,213 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C@@H1][Branch1][Ring1][C][N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][Branch1][C][C][C] |
CCN(Cc1cccc(O)c1)[C@H]1CCCNC1=O | 2,051,531,440 | [C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C@H1][C][C][C][N][C][Ring1][=Branch1][=O] |
COC(=O)c1nc(-c2ccc(C)cc2C)n[nH]1 | 260,954,070 | [C][O][C][=Branch1][C][=O][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=N][NH1][Ring1][=N] |
Cn1ccc(CC(=O)NCCCNC(=O)c2n[nH]cc2F)n1 | 1,283,245,925 | [C][N][C][=C][C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][F][=N][Ring2][Ring1][Branch1] |
NC(=O)[C@@H]1CC[C@H]1C(=O)NCC1(O)CN(CCC(F)(F)F)C1 | 1,446,852,846 | [N][C][=Branch1][C][=O][C@@H1][C][C][C@H1][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][N][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O] |
CCC1(N[C@]2(C(=O)O)C[C@@H](C)CN[C@H]2C)CC1 | 2,305,790,895 | [C][C][C][Branch2][Ring1][Branch1][N][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][C][C][N][C@H1][Ring1][#Branch2][C][C][C][Ring1][#C] |