smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
Cn1ccc(C[C@H](O)C2(O)CCCCC2)n1 | 236,089,349 | [C][N][C][=C][C][Branch1][P][C][C@H1][Branch1][C][O][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][=N][Ring1][#C] |
C#CCOCCC(=O)N1C[C@@H](NCC)[C@H](c2ccccc2)C1 | 1,211,598,842 | [C][#C][C][O][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Ring2][N][C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C] |
CC[C@@H](C)CCN(C)S(=O)(=O)C1CC(N)C1 | 1,926,061,120 | [C][C][C@@H1][Branch1][C][C][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Branch1][C][N][C][Ring1][Branch1] |
Cc1scnc1C(=O)Nc1ccc(O)c(N)c1 | 2,215,032,546 | [C][C][S][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][Branch1][C][N][=C][Ring1][Branch2] |
C[C@H](CNC(=O)[C@@H]1[C@H]2CCC[C@H]21)N(C)CCc1ccc2c(c1)CCO2 | 1,368,935,792 | [C][C@H1][Branch1][P][C][N][C][=Branch1][C][=O][C@@H1][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][=Branch1][N][Branch1][C][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1] |
COc1ccccc1Cc1nnc(N2CCNC(=O)C2)n1C[C@@H](C(C)C)N1CCCC1 | 1,711,982,433 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][=C][Branch1][N][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][N][Ring1][N][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][C][C][C][Ring1][Branch1] |
COc1ccc(CCC(=O)NC2(CCO)CN(CCO)C2)cn1 | 1,403,219,431 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][O][C][N][Branch1][Ring2][C][C][O][C][Ring1][#Branch2][C][=N][Ring2][Ring1][Branch1] |
CCn1c(C)nnc1C[C@@H](N)c1ccc(F)c(F)c1Br | 698,168,757 | [C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][Br] |
CC[C@H](C)[C@H](C)NC(=O)C(=O)NCCc1nsc2ccccc12 | 1,327,921,127 | [C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][=N][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] |
CC(C)C[C@](C)(N)[C@H](O)c1ncsn1 | 2,241,682,246 | [C][C][Branch1][C][C][C][C@][Branch1][C][C][Branch1][C][N][C@H1][Branch1][C][O][C][N][=C][S][N][=Ring1][Branch1] |
Cc1cn(C)[nH]c1=NC[C@@]1(C)CCC[C@H]1O | 2,245,428,744 | [C][C][=C][N][Branch1][C][C][NH1][C][Ring1][=Branch1][=N][C][C@@][Branch1][C][C][C][C][C][C@H1][Ring1][=Branch1][O] |
Fc1cc(C(F)F)c2sccc2c1I | 307,524,081 | [F][C][=C][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][S][C][=C][C][Ring1][Branch1][=C][Ring1][N][I] |
CCc1[nH]ccc1C(=O)N(C)[C@@H](CNCc1cncc(C)c1)C1CC1 | 1,403,481,079 | [C][C][C][NH1][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#C][C][N][C][C][=C][N][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1] |
CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccccc1S(=O)(=O)CCS(C)(=O)=O | 1,625,027,427 | [C][N][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O] |
O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)c1ccccc1 | 101,265,720 | [O][=C][Branch2][Ring2][=Branch1][N][C@H1][C][C][C@H1][Branch2][Ring1][=Branch2][C][C][N][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][C][Ring1][=C][C][C][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1noc(NC(=O)[C@]2(N)C[C@H]2C(C)C)c1C | 2,021,211,906 | [C][C][=N][O][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@][Branch1][C][N][C][C@H1][Ring1][Ring2][C][Branch1][C][C][C][=C][Ring1][#C][C] |
CCN(CCNCc1ncc(Cl)s1)C(=O)C1(C)CCOCC1 | 1,482,956,456 | [C][C][N][Branch1][#C][C][C][N][C][C][=N][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][C][C][C][O][C][C][Ring1][#Branch1] |
Cc1ccc(-n2nc(C(=O)N[C@H]3C[C@@](C)(O)C3)c3c2CCCC3)cc1 | 416,274,444 | [C][C][=C][C][=C][Branch2][Ring2][C][N][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@H1][C][C@@][Branch1][C][C][Branch1][C][O][C][Ring1][=Branch1][C][=C][Ring1][=C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2] |
Cc1cc(CO[C@@]2(C(C)C)CCNC2)nnc1C | 2,065,892,830 | [C][C][=C][C][Branch1][P][C][O][C@@][Branch1][=Branch1][C][Branch1][C][C][C][C][C][N][C][Ring1][Branch2][=N][N][=C][Ring1][S][C] |
CN[C@H](CCC(C)C)[C@H](O)[C@H]1C[C@H]2CC[C@H]1O2 | 2,002,671,740 | [C][N][C@H1][Branch1][Branch2][C][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][O][Ring1][Branch1] |
CC(C)[C@H](C)[C@H](C)N1CCn2nncc2C1 | 1,901,728,706 | [C][C][Branch1][C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][C][N][N][=N][C][=C][Ring1][Branch1][C][Ring1][=Branch2] |
C#CCCCCC(=O)N1CCC[C@H](NC(=O)c2nc[nH]n2)CC1 | 1,066,386,606 | [C][#C][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][N][=C][NH1][N][=Ring1][Branch1][C][C][Ring1][#C] |
O=C(O)C=Cc1cccc(-n2ccnc2O)c1 | 1,911,671,603 | [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][Branch1][=Branch2][N][C][=C][N][=C][Ring1][Branch1][O][=C][Ring1][N] |
CN1CC2(CCN(CC[C@H]3CCC[C@H]3N)C2)C1 | 405,751,211 | [C][N][C][C][Branch2][Ring1][Ring1][C][C][N][Branch1][O][C][C][C@H1][C][C][C][C@H1][Ring1][Branch1][N][C][Ring1][=N][C][Ring1][S] |
COc1cc(N(C)C2CC(C)(C)C2)[nH]c(=N)n1 | 395,391,227 | [C][O][C][C][=C][Branch1][P][N][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch1][NH1][C][=Branch1][C][=N][N][=Ring1][#C] |
COc1cc(CCC(=O)N2CC[C@H]3CO[C@@H](CNC(=O)c4cc(O)no4)[C@H]3C2)ccn1 | 1,788,973,307 | [C][O][C][=C][C][Branch2][Ring2][#Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@H1][C][O][C@@H1][Branch1][P][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=N][O][Ring1][=Branch1][C@H1][Ring1][#C][C][Ring2][Ring1][Ring1][=C][C][=N][Ring2][Ring1][=N] |
CN(C[C@@H]1C[C@@]12CCOC2)[C@H]1C[C@@H]2C[C@H]1CC2=O | 2,309,247,266 | [C][N][Branch1][=N][C][C@@H1][C][C@@][Ring1][Ring1][C][C][O][C][Ring1][Branch1][C@H1][C][C@@H1][C][C@H1][Ring1][Branch1][C][C][Ring1][Branch1][=O] |
O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1cccc2nc(O)[nH]c12 | 647,736,638 | [O][=C][Branch2][Ring1][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][N][C][=C][C][=C][C][N][=C][Branch1][C][O][NH1][C][Ring1][#Branch2][=Ring1][=Branch1] |
Cc1cccc(C(=N)N)c1N1C[C@H]2COC[C@H]2C1 | 718,296,953 | [C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=N][N][=C][Ring1][=Branch2][N][C][C@H1][C][O][C][C@H1][Ring1][Branch1][C][Ring1][Branch2] |
CC(C)=CC(=O)N1CCC(O)(CN[C@H](C)c2cccc(F)c2)CC1 | 1,674,057,352 | [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch2][Ring1][C][C][N][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C] |
CCC(CC)C[C@@H](N)CC[C@H](CC)CCNC(=O)OC(C)(C)C | 407,217,365 | [C][C][C][Branch1][Ring1][C][C][C][C@@H1][Branch1][C][N][C][C][C@H1][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
N[C@@H](Cc1cccc(Br)c1)C(=O)N1CC[C@H]2CC[C@@H]2C1 | 2,237,390,701 | [N][C@@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C@H1][C][C][C@@H1][Ring1][Ring2][C][Ring1][Branch2] |
C[C@H](NCCC1CNC1)c1cnsc1 | 1,955,606,427 | [C][C@H1][Branch1][#Branch2][N][C][C][C][C][N][C][Ring1][Ring2][C][C][=N][S][C][=Ring1][Branch1] |
CN(C)C1CCN(CCc2c(COc3ccc(Cl)cc3Cl)sc3ccccc23)CC1 | 27,524,782 | [C][N][Branch1][C][C][C][C][C][N][Branch2][Ring1][P][C][C][C][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][S][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1][C][C][Ring2][Ring1][O] |
CNCCCCCCOC[C@H]1CCN(C)C1 | 2,211,767,177 | [C][N][C][C][C][C][C][C][O][C][C@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1] |
CC(C)=CC(=O)N(C)[C@H](C)CNC(=O)CCc1ncc(C(C)(C)C)o1 | 1,734,777,184 | [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=Branch2] |
Cc1c[nH]nc1C(=O)N1C[C@@H](CN=c2cc[nH]c(C#N)n2)C[C@H]1C | 1,068,314,264 | [C][C][=C][NH1][N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][#C][C][N][=C][C][=C][NH1][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][C][C@H1][Ring1][#C][C] |
CC[C@H]1N(C(=O)OC(C)(C)C)CC[C@]1(N)c1ncn2ccccc12 | 2,247,146,868 | [C][C][C@H1][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C@][Ring1][N][Branch1][C][N][C][N][=C][N][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1] |
CCn1ncnc1[C@H](O)[C@](C)(NC(=O)OC(C)(C)C)c1ccccc1 | 696,365,737 | [C][C][N][N][=C][N][=C][Ring1][Branch1][C@H1][Branch1][C][O][C@][Branch1][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CN(C[C@@H]1C[C@@H]1F)[C@]1(CN)C[C@H]2C[C@H]1[C@@H]1C[C@H]21 | 1,908,966,470 | [C][N][Branch1][Branch2][C][C@@H1][C][C@@H1][Ring1][Ring1][F][C@][Branch1][Ring1][C][N][C][C@H1][C][C@H1][Ring1][#Branch1][C@@H1][C][C@H1][Ring1][=Branch1][Ring1][Ring1] |
COC[C@H](Cn1c(-c2cccnc2)nnc1N1CCN2C(=O)N(CC(C)C)C[C@H]2C1)OC | 1,769,248,436 | [C][O][C][C@H1][Branch2][Ring2][O][C][N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][N][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][#Branch2][C][Ring1][=C][O][C] |
COc1cc(NC(=O)C(=O)NC[C@@H](C)N2CCC(C)CC2)ccc1S(=O)(=O)N(C)C | 535,245,866 | [C][O][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C] |
O=C(NC1(CCOCc2ccccc2)CC1)[C@@H]1CCn2cncc2C1 | 342,214,505 | [O][=C][Branch2][Ring1][Branch1][N][C][Branch1][=N][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C@@H1][C][C][N][C][=N][C][=C][Ring1][Branch1][C][Ring1][=Branch2] |
O=C(/C=N/O[C@@H]1CCCCO1)N1CCC([C@H]2CCCCN2C(=O)CSc2nc[nH]n2)CC1 | 1,832,149,764 | [O][=C][Branch1][N][/C][=N][/O][C@@H1][C][C][C][C][O][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][=Branch1][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][N][=C][NH1][N][=Ring1][Branch1][C][C][Ring2][Ring1][Branch1] |
CCc1nc(C)c(CN[C@H](C)CNC(=O)C[C@@H]2CCCC2(F)F)o1 | 1,441,954,790 | [C][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][C][N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C@@H1][C][C][C][C][Ring1][Branch1][Branch1][C][F][F][O][Ring2][Ring1][=Branch1] |
COC[C@H](OC)[C@H](N)c1ncc(C)cc1F | 1,992,646,912 | [C][O][C][C@H1][Branch1][Ring1][O][C][C@H1][Branch1][C][N][C][=N][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][F] |
Cc1ccc(CCCCC(=O)NCc2nc([C@H]3CCOC3)n[nH]2)cc1 | 898,854,733 | [C][C][=C][C][=C][Branch2][Ring1][O][C][C][C][C][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][=N][NH1][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch2] |
COc1ccc2[nH]cc(C3CCN(C(=O)Cn4cnc5ccc(F)cc5c4=O)CC3)c2c1 | 108,870,188 | [C][O][C][=C][C][=C][NH1][C][=C][Branch2][Ring2][Ring2][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O][=O][C][C][Ring2][Ring1][Branch1][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][=C] |
O=C1CCNC[C@H]1CC1(CO)CCCCC1 | 1,939,592,230 | [O][=C][C][C][N][C][C@H1][Ring1][=Branch1][C][C][Branch1][Ring1][C][O][C][C][C][C][C][Ring1][Branch2] |
COCCn1c([C@@H]2CCC[C@@H]2C)n[nH]c1=N | 2,244,756,944 | [C][O][C][C][N][C][Branch1][=Branch2][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][=N][NH1][C][Ring1][O][=N] |
C[C@@H](N)CCN(C)[C@H](C)[C@@H]1C[C@@H]2CCO[C@H]12 | 1,897,916,662 | [C][C@@H1][Branch1][C][N][C][C][N][Branch1][C][C][C@H1][Branch1][C][C][C@@H1][C][C@@H1][C][C][O][C@H1][Ring1][#Branch1][Ring1][Branch1] |
CCc1nnc(CNCCC[C@H](C)NC(=O)[C@@]2(C)CC=CCC2)o1 | 1,506,920,621 | [C][C][C][=N][N][=C][Branch2][Ring1][#Branch2][C][N][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][=C][C][C][Ring1][#Branch1][O][Ring2][Ring1][=Branch1] |
C=CCN(CC=C)c1nnc(-c2nc(CC)no2)n1CCOC | 1,122,340,562 | [C][=C][C][N][Branch1][Ring2][C][C][=C][C][=N][N][=C][Branch1][N][C][=N][C][Branch1][Ring1][C][C][=N][O][Ring1][#Branch1][N][Ring1][N][C][C][O][C] |
CC[C@@H]1CCCN(C[C@@H]2CO[C@@H]3CNC[C@@H]32)C1 | 1,905,916,783 | [C][C][C@@H1][C][C][C][N][Branch1][=C][C][C@@H1][C][O][C@@H1][C][N][C][C@@H1][Ring1][Branch1][Ring1][Branch2][C][Ring1][#C] |
Cc1ccc(C(=O)NC[C@@H]2CCN(C(=O)CC[C@@H](N)C(N)=O)[C@@H]2c2cccnc2)c(C)c1 | 1,811,782,593 | [C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C@@H1][Branch1][C][N][C][Branch1][C][N][=O][C@@H1][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][#C] |
CCN(CCC(=O)O)C(=O)NCc1cc(F)ccc1Br | 2,175,616,499 | [C][C][N][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br] |
COC(=O)CSCC(=O)Nc1ccc(C2(NC(=O)CCN3CCOCC3)CCC2)cc1 | 1,786,377,475 | [C][O][C][=Branch1][C][=O][C][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][C][Branch1][S][N][C][=Branch1][C][=O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1] |
O=C(CCC(F)(F)F)NC[C@H]1CC[C@@H](NC[C@@H]2CCCOC2)C1 | 1,388,748,068 | [O][=C][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][N][C][C@H1][C][C][C@@H1][Branch1][O][N][C][C@@H1][C][C][C][O][C][Ring1][=Branch1][C][Ring1][=N] |
CNCC[S@](=O)C[C@@H]1C[C@@H]1C1CCC1 | 1,898,050,639 | [C][N][C][C][S@][=Branch1][C][=O][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][C][Ring1][Ring2] |
C1=C[C@H]2CC[C@H]1ON2[C@H]1CC[C@H]2CCN[C@H]1C2 | 2,021,435,871 | [C][=C][C@H1][C][C][C@H1][Ring1][=Branch1][O][N][Ring1][=Branch1][C@H1][C][C][C@H1][C][C][N][C@H1][Ring1][Branch2][C][Ring1][=Branch1] |
CCc1nc(O[C@H]2CNCC23CCC3)ns1 | 1,978,807,713 | [C][C][C][=N][C][Branch1][=C][O][C@H1][C][N][C][C][Ring1][Branch1][C][C][C][Ring1][Ring2][=N][S][Ring1][=C] |
COc1ccc(-c2nnc(N3C[C@@H](C)O[C@H](C)C3)n2CCCOCC(F)F)cc1OC | 1,300,023,826 | [C][O][C][=C][C][=C][Branch2][Ring2][C][C][=N][N][=C][Branch1][#C][N][C][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][N][Ring1][=N][C][C][C][O][C][C][Branch1][C][F][F][C][=C][Ring2][Ring1][O][O][C] |
FC(F)(F)[C@H]1C[C@@H]1NC[C@H]1CCCO1 | 1,955,734,466 | [F][C][Branch1][C][F][Branch1][C][F][C@H1][C][C@@H1][Ring1][Ring1][N][C][C@H1][C][C][C][O][Ring1][Branch1] |
CCCN(NC(=O)c1ccn(-c2ccc(F)cc2F)n1)C(=O)OC(C)(C)C | 804,596,027 | [C][C][C][N][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][=Ring1][=N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@H]1CCN(C(=O)C(=O)NCC#Cc2cccc(F)c2)C[C@@H]1C(=O)O | 569,847,444 | [C][C@H1][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][#C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C@@H1][Ring2][Ring1][Branch1][C][=Branch1][C][=O][O] |
CCCOCC(=O)N1CCC[C@H](C)[C@H]1CCNC(=O)/C=C(\C)CC | 1,719,481,254 | [C][C][C][O][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][/C][=C][Branch1][C][\C][C][C] |
C=CCOCC(=O)N1C[C@@H](C)[C@H](CNCc2ccc(F)cn2)C1 | 1,105,942,464 | [C][=C][C][O][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C@H1][Branch1][#C][C][N][C][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][Ring1][S] |
CCOc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc(C)[nH]n2)cc1OCC | 1,866,832,091 | [C][C][O][C][=C][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C][C] |
COC[C@@](C)(OCCN)c1ccc(C)nc1 | 2,245,767,408 | [C][O][C][C@@][Branch1][C][C][Branch1][Branch1][O][C][C][N][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1] |
OC[C@]1(F)CCN(CCOCCC2CC2)C1 | 1,986,363,898 | [O][C][C@][Branch1][C][F][C][C][N][Branch1][O][C][C][O][C][C][C][C][C][Ring1][Ring1][C][Ring1][=C] |
C=C(C)CN(C)C(=O)C(=O)NC[C@H]1CCc2ccccc2C1 | 1,334,604,202 | [C][=C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] |
CCNCc1c(N2CCCO2)ncn1CC | 1,982,527,875 | [C][C][N][C][C][=C][Branch1][Branch2][N][C][C][C][O][Ring1][Branch1][N][=C][N][Ring1][#Branch2][C][C] |
CC(C)[C@@](C)(O)CN1CC2CC(F)(C2)C1 | 1,959,812,528 | [C][C][Branch1][C][C][C@@][Branch1][C][C][Branch1][C][O][C][N][C][C][C][C][Branch1][C][F][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Branch2] |
CCN[C@H](c1ccsn1)c1cccn(C)c1=O | 2,008,488,163 | [C][C][N][C@H1][Branch1][Branch2][C][C][=C][S][N][=Ring1][Branch1][C][=C][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O] |
C#CCNC(=O)CN1C[C@@H](NC(=O)CCc2cccnc2)CC[C@H]1C | 1,132,161,140 | [C][#C][C][N][C][=Branch1][C][=O][C][N][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C@H1][Ring1][P][C] |
O=C(N[C@@H]1CCC[C@H]1C(=O)O)[C@H]1CCSC1 | 250,629,117 | [O][=C][Branch1][=C][N][C@@H1][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O][C@H1][C][C][S][C][Ring1][Branch1] |
O=[S@@](Cc1csc(-c2ccc(Br)cc2)n1)Cc1nnc2n1CCOC2 | 435,867,739 | [O][=S@@][Branch2][Ring1][=Branch1][C][C][=C][S][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][Ring1][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][O][C][Ring1][=Branch1] |
CCOCc1nnc(N2CC(=O)N(C)[C@@H](C)C2)n1CCn1cc(Br)cn1 | 1,766,256,821 | [C][C][O][C][C][=N][N][=C][Branch2][Ring1][C][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][Ring1][=Branch2][N][Ring1][=C][C][C][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1] |
CCc1oncc1C(=O)NC1CCN(C2CCN(C(=O)[C@@H](CC)NC(C)=O)CC2)CC1 | 1,834,309,706 | [C][C][C][O][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][#Branch2][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][C][N][C][Branch1][C][C][=O][C][C][Ring1][#C][C][C][Ring2][Ring1][Branch1] |
C[C@H](CNC(=O)[C@H]1CCC1(C)C)NC(=O)c1nnc(O)nc1O | 1,392,508,261 | [C][C@H1][Branch1][P][C][N][C][=Branch1][C][=O][C@H1][C][C][C][Ring1][Ring2][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][Branch1][C][O][N][=C][Ring1][#Branch1][O] |
COCCN1CCN(c2nnc(-c3ccccc3Cl)n2C[C@H]2COCCO2)CC1=O | 1,769,900,171 | [C][O][C][C][N][C][C][N][Branch2][Ring1][N][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring1][N][C][C@H1][C][O][C][C][O][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch2][=O] |
CCN(C=O)[C@@]1(C(=O)O)C[C@H]2CC[C@@H]1C2 | 158,708,842 | [C][C][N][Branch1][Ring1][C][=O][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][C][C][C@@H1][Ring1][=Branch2][C][Ring1][Branch1] |
CCCCCC[C@@H](C)NC(=O)COC(=O)c1ccc2nnn(C)c2c1 | 755,177,936 | [C][C][C][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=N][N][Branch1][C][C][C][Ring1][=Branch1][=C][Ring1][#Branch2] |
Cc1ccc(C(=O)[C@@H]2OCC[C@@H]2C)nc1 | 1,959,086,529 | [C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C@@H1][O][C][C][C@@H1][Ring1][Branch1][C][N][=C][Ring1][=C] |
C[C@@H]1N(Cc2ccccc2)CC[C@]1(O)[C@@H](N)c1cc(F)cc(F)c1 | 1,943,346,461 | [C][C@@H1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][N][Branch1][C][O][C@@H1][Branch1][C][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] |
Cn1cc(CCC(=O)N2CCC(OC3CCN(C(=O)CCn4cncn4)CC3)CC2)cn1 | 1,837,933,232 | [C][N][C][=C][Branch2][Ring2][O][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch2][O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][N][C][=N][C][=N][Ring1][Branch1][C][C][Ring1][#C][C][C][Ring2][Ring1][=Branch1][C][=N][Ring2][Ring1][#C] |
CCCN(CCCOC)[C@@H]1CCCCNC1 | 1,981,044,209 | [C][C][C][N][Branch1][=Branch1][C][C][C][O][C][C@@H1][C][C][C][C][N][C][Ring1][#Branch1] |
CNCCC[C@](C)(O[C@@H](C)C(F)F)C(=O)O | 2,244,234,957 | [C][N][C][C][C][C@][Branch1][C][C][Branch1][O][O][C@@H1][Branch1][C][C][C][Branch1][C][F][F][C][=Branch1][C][=O][O] |
COc1ccc(NC(=O)C(=O)N2CCCN(Cc3nc([C@H](C)OC)no3)CC2)c(C)n1 | 470,988,093 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][N][Branch1][P][C][C][=N][C][Branch1][#Branch1][C@H1][Branch1][C][C][O][C][=N][O][Ring1][=Branch2][C][C][Ring1][P][C][Branch1][C][C][=N][Ring2][Ring1][=N] |
CNCC/C=C/[C@H]1CCCCS1(=O)=O | 687,762,566 | [C][N][C][C][/C][=C][/C@H1][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O] |
CCCN(CC)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCC(Cn2ccnn2)CC1 | 1,764,309,782 | [C][C][C][N][Branch1][Ring1][C][C][C][C][N][C][Branch1][O][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][C][Branch1][=Branch2][C][N][C][=C][N][=N][Ring1][Branch1][C][C][Ring1][N] |
Cc1nnn(C)c1CNC[C@H]1CCC[C@H]1C | 1,938,209,036 | [C][C][N][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][N][C][C@H1][C][C][C][C@H1][Ring1][Branch1][C] |
Cc1cnc(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)c2c[nH]c4cnccc24)CCO3)s1 | 1,837,174,170 | [C][C][=C][N][=C][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][C][O][C][C@@][Branch1][Ring2][C][Ring1][#Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][NH1][C][=C][N][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][O][Ring2][Ring1][C][S][Ring2][Ring1][=C] |
CCS[C@@H]1CCCC[C@H]1NC(=O)NCC1(C)CCC(C)CC1 | 1,564,273,635 | [C][C][S][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C][Ring1][Branch2] |
O=C(c1cc(-c2cccnc2)[nH]n1)N(CCCN1CCOCC1)c1nc2ccccc2s1 | 1,850,971,699 | [O][=C][Branch2][Ring1][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][NH1][N][=Ring1][O][N][Branch1][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] |
NC[C@H]1CCN(c2ccn(CC(F)(F)F)n2)C1 | 2,253,224,272 | [N][C][C@H1][C][C][N][Branch2][Ring1][Ring1][C][C][=C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][N][=Ring1][#Branch2][C][Ring1][#C] |
CO[C@@H]1CC[C@@H]1CC(=O)NC[C@@H](C)C[C@@H](C)O | 2,013,843,487 | [C][O][C@@H1][C][C][C@@H1][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][O] |
Cc1ccc(F)c([C@@H](CCO)[C@@H](N)C(C)C)n1 | 2,249,976,570 | [C][C][=C][C][=C][Branch1][C][F][C][Branch1][S][C@@H1][Branch1][Ring2][C][C][O][C@@H1][Branch1][C][N][C][Branch1][C][C][C][=N][Ring1][S] |
C#CCNC[C@@H]1CN(C(=O)c2cccc(C(=O)NC)c2)CCCO1 | 1,202,108,921 | [C][#C][C][N][C][C@@H1][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][=C][Ring1][#Branch2][C][C][C][O][Ring2][Ring1][Ring1] |
O=C(CNCCCc1ccccc1)NC1CC1 | 35,133,282 | [O][=C][Branch1][=C][C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Ring1][Ring1] |