smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
Cc1cc(Br)c(C(=O)Nc2n[nH]cc2C(=O)N(C)C)cc1Br | 1,644,426,324 | [C][C][=C][C][Branch1][C][Br][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][NH1][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring2][Br] |
CC[C@@H](N)c1cnn(C[C@H]2CCCO2)c1 | 54,717,116 | [C][C][C@@H1][Branch1][C][N][C][C][=N][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][=Ring1][O] |
CCOC(=O)c1ccc(OC)c(S(=O)(=O)N2CCNC(=O)[C@@H]2Cc2ccccc2)c1 | 509,981,578 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2] |
CC[C@](C)([C@H](O)c1ccncn1)N(C)C | 1,935,319,733 | [C][C][C@][Branch1][C][C][Branch1][=N][C@H1][Branch1][C][O][C][=C][C][=N][C][=N][Ring1][=Branch1][N][Branch1][C][C][C] |
Brc1cccc(CN[C@H]2CCCC3(C2)OCCO3)n1 | 715,723,758 | [Br][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][C@H1][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1][=N][Ring2][Ring1][C] |
CN(CCNC(=O)c1ccc(S(N)(=O)=O)o1)c1ncccc1C#N | 1,100,407,426 | [C][N][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][O][Ring1][=Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N] |
C[C@H]1CN(C(=O)c2ccc(NC(=O)C(=O)N3CCC(C(=O)N(C)C)CC3)cc2)C[C@@H](C)O1 | 517,178,894 | [C][C@H1][C][N][Branch2][Ring2][=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][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][O][C][=C][Ring2][Ring1][=Branch1][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][#C] |
Nc1c(Cl)cc(NC(=O)N2CCO[C@H](c3ccc(C(F)(F)F)cc3)C2)cc1Cl | 753,064,843 | [N][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][Ring1][S][C][=C][Ring2][Ring1][#Branch2][Cl] |
C[C@H](C(=O)N1CC2(CCCN2C(=O)c2cnncc2C(=O)O)C1)N(C)C(=O)OC(C)(C)C | 1,844,459,704 | [C][C@H1][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Branch2][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring2][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CCCCO[C@@H](C)C(=O)N[C@H]1C[C@@H](CNC(=O)[C@]2(C)C=CCC2)C1 | 1,290,064,077 | [C][C][C][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch1][P][C][N][C][=Branch1][C][=O][C@][Branch1][C][C][C][=C][C][C][Ring1][=Branch1][C][Ring1][=C] |
COCc1ccccc1Cn1c(N2CCS[C@H](C)C2)nnc1[C@]1(OC(C)C)CCOC1 | 1,555,315,159 | [C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][Branch1][N][N][C][C][S][C@H1][Branch1][C][C][C][Ring1][#Branch1][=N][N][=C][Ring1][N][C@][Branch1][#Branch1][O][C][Branch1][C][C][C][C][C][O][C][Ring1][=Branch2] |
COC(=O)c1cc(S(=O)(=O)NC[C@@H](O)c2c(Cl)cccc2Cl)c(C)cc1F | 813,671,945 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=C][Branch1][C][C][C][=C][Ring2][Ring1][=Branch1][F] |
CCn1cncc1C(=O)CC1(NC(=O)OC(C)(C)C)CCOCC1 | 1,918,492,815 | [C][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][O][C][C][Ring1][=C] |
COCCO[C@H]1CCN(c2nnc(-c3ccccc3C)n2CC[C@@H](OC)C(F)(F)F)C1 | 1,316,245,641 | [C][O][C][C][O][C@H1][C][C][N][Branch2][Ring2][C][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][N][C][C][C@@H1][Branch1][Ring1][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][#Branch2] |
O=C(Nc1cccc2c1CCN2C(=O)C(F)(F)F)[C@H]1CCCN(Cc2cccnc2)C1 | 1,156,020,594 | [O][=C][Branch2][Ring1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C@H1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=N] |
Cc1cc(N2C[C@H](NC(=O)OC(C)(C)C)[C@@H]3COC[C@H]32)c(C)cc1N | 2,044,742,280 | [C][C][=C][C][Branch2][Ring1][=N][N][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][C][O][C][C@H1][Ring1][Branch1][Ring1][S][=C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch1][N] |
CCCCN(CCO)[C@H]1CC(=O)C[C@H](C)C1 | 1,982,566,688 | [C][C][C][C][N][Branch1][Ring2][C][C][O][C@H1][C][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C][Ring1][Branch2] |
Cc1ccc(F)c([C@@H]2C[C@H](C(=O)O)CN2)c1O | 258,274,890 | [C][C][=C][C][=C][Branch1][C][F][C][Branch1][#C][C@@H1][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][N][Ring1][Branch2][=C][Ring1][#C][O] |
Cc1cnn(CCOc2nc(C(C)C)no2)c1 | 330,500,856 | [C][C][C][=N][N][Branch2][Ring1][C][C][C][O][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][O][Ring1][Branch2][C][=Ring1][S] |
COc1cccc([C@@H](OC)C(=O)N(C)C[C@@H]2CCN2CCC2CC2)c1 | 1,368,399,292 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C@@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][C][C][N][Ring1][Ring2][C][C][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] |
O=C1OCCN1C[C@H]1CCN(C(=O)c2ccc(C(F)F)cc2F)C1 | 847,062,170 | [O][=C][O][C][C][N][Ring1][Branch1][C][C@H1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][C][=C][Ring1][=Branch2][F][C][Ring1][P] |
CO[C@@H]1C[C@@](O)(c2cnnn2C2CC2)C1(C)C | 1,950,390,617 | [C][O][C@@H1][C][C@@][Branch1][C][O][Branch1][=N][C][=C][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][Ring1][=N][Branch1][C][C][C] |
C[C@H]1CCC[C@@H](C(=O)N[C@H]2C[C@@H](CN)C2)C1 | 1,936,015,950 | [C][C@H1][C][C][C][C@@H1][Branch1][S][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch1][Ring1][C][N][C][Ring1][=Branch1][C][Ring1][#C] |
C[C@H]1CCN1C1(C(=O)O)CC(C(F)(F)F)C1 | 1,903,989,717 | [C][C@H1][C][C][N][Ring1][Ring2][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O] |
CC1(C(=O)NC[C@@H](CO)NC(=O)[C@@]23COC[C@@H]2C3)CC=CC1 | 1,738,907,181 | [C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@][C][O][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1][C][C][=C][C][Ring2][Ring1][Branch1] |
CC[C@@H](C[C@@H](C)O)NC(=O)c1ccc(CNC(=O)OC(C)(C)C)o1 | 1,434,296,605 | [C][C][C@@H1][Branch1][#Branch1][C][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=C] |
CO[C@@H]1CN(c2ccc(C#N)nc2)C[C@H]1NC(=O)[C@@H](C)n1cccn1 | 1,042,764,113 | [C][O][C@@H1][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][N][=C][Ring1][Branch2][C][C@H1][Ring1][=N][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=C][C][=N][Ring1][Branch1] |
CN(CCn1ccc(N)n1)[C@@H]1CC[C@H]2CCC[C@H]21 | 722,098,855 | [C][N][Branch1][=N][C][C][N][C][=C][C][Branch1][C][N][=N][Ring1][=Branch1][C@@H1][C][C][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][Branch2] |
CC(C)[C@](N)(CO)CN1CC[C@@H](C)C(C)(C)C1 | 2,026,387,492 | [C][C][Branch1][C][C][C@][Branch1][C][N][Branch1][Ring1][C][O][C][N][C][C][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2] |
CN(CCOCCNC(=O)c1cnsn1)C(=O)c1cc[nH]n1 | 1,735,110,218 | [C][N][Branch2][Ring1][C][C][C][O][C][C][N][C][=Branch1][C][=O][C][C][=N][S][N][=Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1] |
Cc1ccc(CN2C[C@@H]3C(CNC(=O)CCC(F)F)[C@H]3C2)cc1F | 1,410,110,085 | [C][C][=C][C][=C][Branch2][Ring1][O][C][N][C][C@@H1][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][F][F][C@H1][Ring1][N][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch1][F] |
COc1ccc(C(=O)N[C@H](C)[C@@H](O)c2ccc(C)cc2)cc1S(=O)(=O)N1CCOCC1 | 804,483,266 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] |
CC1(C)CCC(=CC(=O)N[C@H]2CCO[C@@H](c3ccccc3)C2)CC1 | 132,001,080 | [C][C][Branch1][C][C][C][C][C][=Branch2][Ring1][=Branch2][=C][C][=Branch1][C][=O][N][C@H1][C][C][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][C][Ring2][Ring1][#Branch1] |
Cc1cc(Br)sc1CNC(=O)[C@@H](CN)C(F)(F)F | 2,039,318,457 | [C][C][C][=C][Branch1][C][Br][S][C][=Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][N][C][Branch1][C][F][Branch1][C][F][F] |
CCCN[C@@H](CCn1ccnn1)c1cccnc1 | 2,029,937,981 | [C][C][C][N][C@@H1][Branch1][#Branch2][C][C][N][C][=C][N][=N][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] |
C[C@H]1CN(C(=O)Cn2cc(NC(=O)C(=O)NCC(F)(F)c3ccccc3)cn2)C[C@H](C)O1 | 571,813,718 | [C][C@H1][C][N][Branch2][Ring2][O][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][Branch1][C][C@H1][Branch1][C][C][O][Ring2][Ring1][#C] |
c1cn(C2CC(NCCc3cscn3)C2)cn1 | 1,968,504,436 | [C][=C][N][Branch2][Ring1][Ring1][C][C][C][Branch1][O][N][C][C][C][=C][S][C][=N][Ring1][Branch1][C][Ring1][N][C][=N][Ring1][P] |
Cc1cc(C)n(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)c2ccc(Cl)nc2F)n1 | 1,794,242,368 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring2][=Branch1][C][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][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][F][N][=Ring2][Ring1][=N] |
CC[C@H](C)c1nnc(N(C)OC2CCCC2)n1C[C@@H](COC)OC | 1,752,636,492 | [C][C][C@H1][Branch1][C][C][C][=N][N][=C][Branch1][=N][N][Branch1][C][C][O][C][C][C][C][C][Ring1][Branch1][N][Ring1][=N][C][C@@H1][Branch1][Ring2][C][O][C][O][C] |
C[C@H]1[C@@H](C)[C@H](n2cnc3c2CNCC3)CCN1C | 2,073,367,204 | [C][C@H1][C@@H1][Branch1][C][C][C@H1][Branch1][=C][N][C][=N][C][=C][Ring1][Branch1][C][N][C][C][Ring1][=Branch1][C][C][N][Ring1][S][C] |
CCCN(C[C@@H]1CCOC1)c1ncc(CN)cc1Br | 2,113,747,282 | [C][C][C][N][Branch1][=Branch2][C][C@@H1][C][C][O][C][Ring1][Branch1][C][=N][C][=C][Branch1][Ring1][C][N][C][=C][Ring1][Branch2][Br] |
CCc1cnc([C@H](N)[C@H]2[C@H](C)OCCN2C(=O)OC(C)(C)C)s1 | 1,902,215,205 | [C][C][C][=C][N][=C][Branch2][Ring1][=N][C@H1][Branch1][C][N][C@H1][C@H1][Branch1][C][C][O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][S][Ring2][Ring1][Branch1] |
CO[C@@H](C)CCC(=O)NC1(CNC(=O)[C@H](F)C(C)C)CCCCC1 | 1,381,057,367 | [C][O][C@@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][S][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][F][C][Branch1][C][C][C][C][C][C][C][C][Ring1][#C] |
CCC(F)(F)C(=O)N1CC[C@H](NC)[C@H](C)[C@H]1C | 2,304,107,739 | [C][C][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][Ring1][N][C][C@H1][Branch1][C][C][C@H1][Ring1][=Branch2][C] |
CCO[C@]1(c2nnc(N3C[C@@H](C)CC[C@H]3C)n2C2CC2)CCOC1 | 1,454,882,850 | [C][C][O][C@][Branch2][Ring1][O][C][=N][N][=C][Branch1][=N][N][C][C@@H1][Branch1][C][C][C][C][C@H1][Ring1][#Branch1][C][N][Ring1][=N][C][C][C][Ring1][Ring1][C][C][O][C][Ring2][Ring1][Branch1] |
CC[C@H](CC(C)C)C(=O)N1CCO[C@H](CN)C1 | 308,040,484 | [C][C][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][Ring1][C][N][C][Ring1][Branch2] |
CCc1c(NC(=O)C(=O)NC[C@H](CO)Cc2ccccc2)nnn1Cc1ccc(F)cc1 | 521,001,337 | [C][C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][N][Ring2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
CCN(Cc1ccc(OCc2cccs2)c(OC)c1)C(=O)N[C@H](C)c1ncc(C)s1 | 428,276,868 | [C][C][N][Branch2][Ring1][=Branch2][C][C][=C][C][=C][Branch1][#Branch2][O][C][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring1][#C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1] |
CC[C@@H](Cc1ccccc1)C(=O)N1CC[C@@H](NC(=O)C=C(C)C)C1 | 1,352,734,479 | [C][C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][N][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][C][Ring1][N] |
CCC[C@H](NC(=O)N1CCC(OC[C@@H]2CCCO2)CC1)c1ccc(Cl)c(Cl)c1 | 751,789,659 | [C][C][C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][O][C][C@@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] |
CN[C@H]1CCO[C@H](C2(CF)CCC2)C1 | 1,954,980,084 | [C][N][C@H1][C][C][O][C@H1][Branch1][O][C][Branch1][Ring1][C][F][C][C][C][Ring1][=Branch1][C][Ring1][N] |
COC(=O)c1csc(NC(=O)C(=O)N(C)[C@@H](C)c2cccc(S(N)(=O)=O)c2)c1C | 615,160,520 | [C][O][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2][=C][Ring2][Ring1][Branch2][C] |
Cc1nn(-c2ccccc2)cc1C(=O)N1CC=C(c2ccnn2C)CC1 | 288,980,027 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][=C][Branch1][=Branch2][C][=C][C][=N][N][Ring1][Branch1][C][C][C][Ring1][N] |
CC[C@@H](NCc1cnn(C)n1)C(C)(C)C | 379,914,837 | [C][C][C@@H1][Branch1][=N][N][C][C][C][=N][N][Branch1][C][C][N][=Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] |
CCOCCn1c(C2CC2)nnc1N1CCC([C@H]2CCCO2)CC1 | 1,297,570,052 | [C][C][O][C][C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][N][=C][Ring1][Branch2][N][C][C][C][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][O] |
Cc1cc(C)c(C(=O)NC[C@H](CC(C)C)NC(=O)c2cc[nH]c2)[nH]1 | 1,409,906,666 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=Ring1][Branch1][NH1][Ring2][Ring1][#Branch1] |
C[C@H](Cn1c([C@@H]2CCCN2C(=O)OC(C)(C)C)nnc1N1CCOC2(CCC2)C1)N(C)C | 1,288,680,209 | [C][C@H1][Branch2][Ring2][#C][C][N][C][Branch2][Ring1][Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][Ring1][P][N][C][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2][N][Branch1][C][C][C] |
CO[C@@H]1CS(=O)(=O)C[C@@H]1NCc1nsc(C(=O)O)n1 | 724,329,306 | [C][O][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][N][C][C][=N][S][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=N][Ring1][Branch2] |
CO[C@@H]1C[C@H]1CC(=O)[C@H](COC(C)(C)C)NC(=O)OC(C)(C)C | 1,896,325,978 | [C][O][C@@H1][C][C@H1][Ring1][Ring1][C][C][=Branch1][C][=O][C@H1][Branch1][O][C][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CCOCCN[C@H]1CCC[C@@H](NC(=O)c2cc(F)ccc2F)C1 | 1,491,873,108 | [C][C][O][C][C][N][C@H1][C][C][C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][Ring1][P] |
CN[C@H](C)C1CCC(NC(=O)N2CC(OCc3ccccc3)C2)CC1 | 2,043,143,556 | [C][N][C@H1][Branch1][C][C][C][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][C][Ring2][Ring1][Branch1] |
CCC(CC)NC(=O)c1nnc(N2CC[C@]3(CCSC3)C2)n1CCCc1c[nH]nc1C | 1,744,059,573 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][Branch1][S][N][C][C][C@][Branch1][#Branch1][C][C][S][C][Ring1][Branch1][C][Ring1][=Branch2][N][Ring1][=C][C][C][C][C][=C][NH1][N][=C][Ring1][Branch1][C] |
CCOC(=O)c1csc(C2CCN(S(=O)(=O)c3ccc4c(c3)C[C@H](C)O4)CC2)n1 | 428,393,598 | [C][C][O][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring2][=Branch1][C][C][C][N][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@H1][Branch1][C][C][O][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][Branch2] |
COc1cc(NC(=O)COC(=O)CN2CCN(c3ccccn3)CC2)cc(OC)c1OC | 741,039,697 | [C][O][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N][O][C] |
N#CCSCC(=O)N1C[C@@H]2CN(C(=O)[C@H]3CC3(F)F)C[C@@H]2C1 | 1,055,180,867 | [N][#C][C][S][C][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C][C@@H1][Ring1][N][C][Ring1][#C] |
CCCN1CCC(N(C)C(=O)c2cccc(-n3ccnc3O)c2)CC1 | 651,165,914 | [C][C][C][N][C][C][C][Branch2][Ring1][O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][N][C][=C][N][=C][Ring1][Branch1][O][=C][Ring1][N][C][C][Ring2][Ring1][=Branch1] |
C1CCC2(C1)COC1(CC([C@@H]3CCNC3)C1)N2 | 2,246,965,495 | [C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][O][C][Branch1][#C][C][C][Branch1][Branch2][C@@H1][C][C][N][C][Ring1][Branch1][C][Ring1][=Branch2][N][Ring1][=C] |
CC[C@@H]1[C@@H](NC(=O)CCCN2CCCC2)CCN1C(=O)C(N)=O | 1,740,005,692 | [C][C][C@@H1][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][C][N][C][C][C][C][Ring1][Branch1][C][C][N][Ring1][S][C][=Branch1][C][=O][C][Branch1][C][N][=O] |
Cc1cn[nH]c(=N[C@H](C(=O)O)C2CC(C)(C)C2)c1 | 2,260,219,505 | [C][C][C][=N][NH1][C][=Branch2][Ring1][=Branch1][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch1][C][=Ring1][P] |
CC(C)N1CCC[C@H](NC(=S)NC2CC2)C1 | 1,976,099,250 | [C][C][Branch1][C][C][N][C][C][C][C@H1][Branch1][N][N][C][=Branch1][C][=S][N][C][C][C][Ring1][Ring1][C][Ring1][=N] |
CCc1nc(C(=O)N[C@@H]2CCC[C@@H](NCCCCOC)C2)c(C)o1 | 1,662,783,918 | [C][C][C][=N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@@H1][Branch1][Branch2][N][C][C][C][C][O][C][C][Ring1][=N][=C][Branch1][C][C][O][Ring2][Ring1][=Branch1] |
CCOC[C@@H]1CCN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2CC2(C)CCC2)C1 | 1,766,480,414 | [C][C][O][C][C@@H1][C][C][N][Branch2][Ring2][#Branch1][C][=N][N][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][N][Ring1][#C][C][C][Branch1][C][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][#Branch2] |
CC(C)CC[C@H](C)C1(N)CC(S(C)(=O)=O)C1 | 1,937,169,422 | [C][C][Branch1][C][C][C][C][C@H1][Branch1][C][C][C][Branch1][C][N][C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][=Branch2] |
Cc1sccc1C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)C[C@@H]1C[C@H]1C1CC1 | 937,111,171 | [C][C][S][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring1][Ring1] |
CCCN(C)CCNC(=O)C[C@@H]1CC[C@H]2C[C@H]12 | 1,480,883,803 | [C][C][C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C@@H1][C][C][C@H1][C][C@H1][Ring1][=Branch1][Ring1][Ring1] |
CC[C@H](N)CSC[C@@H]1C[C@H]1C(=O)O | 1,882,502,007 | [C][C][C@H1][Branch1][C][N][C][S][C][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][O] |
O=C(N[C@@H](CNC/C=C\Cl)C1CC1)c1cc(F)c(F)c(F)c1 | 1,716,622,378 | [O][=C][Branch1][S][N][C@@H1][Branch1][#Branch1][C][N][C][/C][=C][\Cl][C][C][C][Ring1][Ring1][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2] |
O=C(c1cccc([C@H]2CCCOC2)c1)N1CCC2(CC1)OCCO2 | 766,346,683 | [O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C@H1][C][C][C][O][C][Ring1][=Branch1][=C][Ring1][N][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] |
CC[C@H]1CCCN1C(=O)C(=O)N[C@H](C)CN(C)C(=O)COC | 1,738,788,326 | [C][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C] |
CCCN(C(=O)OC(C)(C)C)[C@@]1(CN)CCCN2CCSC[C@@H]21 | 718,375,750 | [C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@][Branch1][Ring1][C][N][C][C][C][N][C][C][S][C][C@@H1][Ring1][=Branch1][Ring1][N] |
CC(=O)Nc1ccc(O)c(-c2nc([C@@H](C)C(=O)OC(C)(C)C)no2)c1 | 280,427,833 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][N][C][=N][C][Branch2][Ring1][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][=C][=C][Ring2][Ring1][Branch1] |
NC[C@]1([C@]2(O)C[C@@H]3OCC[C@@H]32)CCC(F)(F)C1 | 1,943,066,385 | [N][C][C@][Branch1][#C][C@][Branch1][C][O][C][C@@H1][O][C][C][C@@H1][Ring1][Branch1][Ring1][Branch2][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#C] |
NNc1ncc(Br)c(=NC[C@H]2CCNC2=O)[nH]1 | 2,019,984,829 | [N][N][C][=N][C][=C][Branch1][C][Br][C][=Branch1][O][=N][C][C@H1][C][C][N][C][Ring1][Branch1][=O][NH1][Ring1][#C] |
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1nc3ccccc3[nH]1)C2)[C@H]1COc2ccccc2O1 | 1,793,841,511 | [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][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring2][Ring1][Ring1][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] |
CCc1nnsc1C(=O)N[C@H]1C[C@H](NC(=O)c2ccc(C#N)[nH]2)C1 | 973,180,635 | [C][C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][NH1][Ring1][#Branch1][C][Ring1][=C] |
O=C(N[C@@H]1CC[C@@H]2CN(C(=O)C3(CCF)CC3)C[C@@H]2C1)c1ccc[nH]1 | 1,383,419,328 | [O][=C][Branch2][Ring1][#C][N][C@@H1][C][C][C@@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C][Branch1][Ring2][C][C][F][C][C][Ring1][=Branch1][C][C@@H1][Ring1][=N][C][Ring1][P][C][=C][C][=C][NH1][Ring1][Branch1] |
C[C@@H](CCC(C)(C)C)C(=O)N(C)C[C@@H]1CCN1C(=O)c1cncn1C | 1,371,614,986 | [C][C@@H1][Branch1][O][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C] |
CCc1cc(C(=O)N[C@@H](CC)CNC(=O)[C@@H](C)C(C)(C)C)cc(O)n1 | 1,409,301,990 | [C][C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][O][=N][Ring2][Ring1][#Branch1] |
CC[C@@H]1CN=C(NC[C@]23COC[C@H]2C3)SC1 | 1,939,300,268 | [C][C][C@@H1][C][N][=C][Branch1][=N][N][C][C@][C][O][C][C@H1][Ring1][Branch1][C][Ring1][=Branch1][S][C][Ring1][=C] |
CCCS(=O)(=O)N(Cc1cccc(F)c1)[C@@H](C)C(=O)Nc1cccc(NC(C)=O)c1 | 1,871,914,846 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2] |
C[C@@H]1CN([C@@H](CNC(=O)C(=O)N2CCSCC2)c2c(F)cccc2Cl)CCO1 | 559,286,268 | [C][C@@H1][C][N][Branch2][Ring2][Ring1][C@@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][S][C][C][Ring1][=Branch1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][O][Ring2][Ring1][O] |
C[C@H]1CCNC[C@H]1Oc1nccn2ccnc12 | 2,212,968,462 | [C][C@H1][C][C][N][C][C@H1][Ring1][=Branch1][O][C][=N][C][=C][N][C][=C][N][=C][Ring1][=Branch2][Ring1][Branch1] |
Cc1ccc(=O)n(C[C@](C)(O)C(C)C)c1 | 1,961,475,000 | [C][C][C][=C][C][=Branch1][C][=O][N][Branch1][=C][C][C@][Branch1][C][C][Branch1][C][O][C][Branch1][C][C][C][C][=Ring1][=C] |
OCc1cn(Cc2ncon2)c2ccccc12 | 91,006,578 | [O][C][C][=C][N][Branch1][=Branch2][C][C][N][=C][O][N][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1] |
CCc1nnc(N2CCC(N3CCCCC3=O)CC2)n1C[C@@H](c1ccco1)N(CC)CC | 1,513,864,094 | [C][C][C][=N][N][=C][Branch2][Ring1][Ring2][N][C][C][C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][C][C][Ring1][=N][N][Ring2][Ring1][C][C][C@@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Branch1][Ring1][C][C][C][C] |
Cc1cc([C@@H](N)[C@@H](O)c2nn(C)cc2Br)cc(C)c1F | 2,279,139,650 | [C][C][=C][C][Branch2][Ring1][Ring2][C@@H1][Branch1][C][N][C@@H1][Branch1][C][O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][Br][=C][C][Branch1][C][C][=C][Ring2][Ring1][C][F] |
C[C@H]1C[C@@H](C)CN(C[C@@H]2CCNC2)[C@@H]1C | 229,421,041 | [C][C@H1][C][C@@H1][Branch1][C][C][C][N][Branch1][=Branch2][C][C@@H1][C][C][N][C][Ring1][Branch1][C@@H1][Ring1][=N][C] |
CC[C@@H]1CN(c2nnc(CN3CCCC3=O)n2C[C@H]2CCN(CC)C2)CCN1CCOC | 1,546,767,193 | [C][C][C@@H1][C][N][Branch2][Ring1][#C][C][=N][N][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][N][Ring1][N][C][C@H1][C][C][N][Branch1][Ring1][C][C][C][Ring1][#Branch1][C][C][N][Ring2][Ring1][#Branch2][C][C][O][C] |
CC(C)CO[C@@H](C)C(=O)NC[C@@H](CO)NC(=O)c1cocn1 | 1,425,317,632 | [C][C][Branch1][C][C][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][O][C][=N][Ring1][Branch1] |
Cc1ccc([C@](C)(N)c2nn(C)nc2C)o1 | 2,245,465,847 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C@][Branch1][C][C][Branch1][C][N][C][=N][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][O][Ring1][#C] |