smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
Cc1cccc(CCN[C@H]2CC[C@H]2O)n1 | 704,089,093 | [C][C][=C][C][=C][C][Branch1][O][C][C][N][C@H1][C][C][C@H1][Ring1][Ring2][O][=N][Ring1][=C] |
COc1ccc([C@]2(C)NC(=O)N(NC(=O)COC(=O)Cc3nc(C)sc3C)C2=O)cc1 | 767,547,396 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C@][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][=N] |
NC(=O)CNC(=S)NN=C1CCC[C@H]1c1ccccc1Cl | 758,121,613 | [N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=S][N][N][=C][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] |
C[C@H](N)[C@H]1CCCN(C(CF)CF)C1 | 1,886,835,641 | [C][C@H1][Branch1][C][N][C@H1][C][C][C][N][Branch1][Branch2][C][Branch1][Ring1][C][F][C][F][C][Ring1][O] |
O=C(CN1CCOCC1)NC[C@H]1CCN(C(=O)Cc2cscn2)[C@H]1c1cccnc1 | 1,806,907,243 | [O][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][C@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][S][C][=N][Ring1][Branch1][C@H1][Ring1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1] |
Cc1cc(CN)nc([C@H]2CCOCC2(C)C)n1 | 2,015,681,818 | [C][C][=C][C][Branch1][Ring1][C][N][=N][C][Branch1][=N][C@H1][C][C][O][C][C][Ring1][=Branch1][Branch1][C][C][C][=N][Ring1][S] |
O=C1NCCC[C@@H]1NC[C@]12CCCC[C@H]1C2 | 691,480,536 | [O][=C][N][C][C][C][C@@H1][Ring1][=Branch1][N][C][C@][C][C][C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch1] |
C[C@@H]1CO[C@H](CO)CN1C(=O)c1ccc(C(C)(C)C#N)cc1 | 356,459,925 | [C][C@@H1][C][O][C@H1][Branch1][Ring1][C][O][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][#N][C][=C][Ring1][O] |
CCC[C@@H](O)CNC(=O)N[C@H]1CCOC1(C)C | 458,955,857 | [C][C][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C@H1][C][C][O][C][Ring1][Branch1][Branch1][C][C][C] |
Cc1nc([C@H](C)NCc2cn(C3CN(C(=O)[C@H](C)C#N)C3)nn2)no1 | 1,093,312,031 | [C][C][=N][C][Branch2][Ring2][Ring1][C@H1][Branch1][C][C][N][C][C][=C][N][Branch2][Ring1][Ring1][C][C][N][Branch1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][#N][C][Ring1][#Branch2][N][=N][Ring1][#C][=N][O][Ring2][Ring1][Branch2] |
COc1ccc(S(=O)(=O)N2CCC(CNC(=O)N3CCO[C@@H](C)C3)CC2)cc1OC | 497,481,353 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][C][C][C][Ring1][#Branch1][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch2][O][C] |
CP(C)(=O)c1cccc([C@H](N)c2ncc(Br)cn2)c1 | 2,099,696,232 | [C][P][Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][C@H1][Branch1][C][N][C][=N][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][=C][Ring1][#C] |
N[C@@H]1C[C@@H]1[C@@H]1C[C@H]1C(=O)CCC[C@H]1CCOC1 | 2,019,814,794 | [N][C@@H1][C][C@@H1][Ring1][Ring1][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][C@H1][C][C][O][C][Ring1][Branch1] |
C[C@H](CN1C[C@H](C2CC2)[C@@H](N)C1)OC(C)(C)C | 2,017,274,551 | [C][C@H1][Branch2][Ring1][Ring1][C][N][C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@@H1][Branch1][C][N][C][Ring1][=Branch2][O][C][Branch1][C][C][Branch1][C][C][C] |
CN(Cc1nc(O)c2ccccc2n1)C(=O)N[C@H]1CCN(C)[C@H]1c1ccc(F)c(F)c1 | 764,511,206 | [C][N][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][C][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][C][C][C@H1][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] |
CCc1nnsc1[C@H](N)c1cccc(O)c1 | 1,936,986,029 | [C][C][C][N][=N][S][C][=Ring1][Branch1][C@H1][Branch1][C][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] |
C[C@H](F)CN1CC[C@@H]1C1CCOCC1 | 1,892,551,393 | [C][C@H1][Branch1][C][F][C][N][C][C][C@@H1][Ring1][Ring2][C][C][C][O][C][C][Ring1][=Branch1] |
CC(C)C#CC(=O)N1C[C@@H](C)[C@H](CNc2ccc(C#N)nn2)C1 | 1,092,650,899 | [C][C][Branch1][C][C][C][#C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C@H1][Branch1][#C][C][N][C][=C][C][=C][Branch1][Ring1][C][#N][N][=N][Ring1][Branch2][C][Ring1][S] |
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(CO)on1)C2)c1c[nH]c2c(Cl)cccc12 | 1,800,057,900 | [O][=C][Branch2][Ring1][S][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=C][Branch1][Ring1][C][O][O][N][=Ring1][#Branch1][C][Ring1][P][C][=C][NH1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1] |
NO[C@H](C(=O)N1CCC12CC(CF)C2)C1CC1 | 2,011,132,192 | [N][O][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][C][C][Branch1][Ring1][C][F][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
COc1cccc(C(=O)N[C@@H]2CC[C@@H]3SCCS[C@@H]32)c1O | 762,678,899 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@@H1][C][C][C@@H1][S][C][C][S][C@@H1][Ring1][=Branch1][Ring1][=Branch2][=C][Ring2][Ring1][C][O] |
C/C=C/CNC(=O)NC[C@@H](C)CCOC | 624,201,487 | [C][/C][=C][/C][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C][O][C] |
C=CCCN1CCC(NC(=O)CNC(=O)c2cscn2)CC1 | 1,229,927,537 | [C][=C][C][C][N][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][S][C][=N][Ring1][Branch1][C][C][Ring2][Ring1][C] |
CC(C)[C@@H]1CNCCCN1[C@H](C)c1ccncn1 | 2,041,242,070 | [C][C][Branch1][C][C][C@@H1][C][N][C][C][C][N][Ring1][#Branch1][C@H1][Branch1][C][C][C][=C][C][=N][C][=N][Ring1][=Branch1] |
COc1cccc(F)c1C(=O)N[C@H](CCO)COCc1ccccc1 | 2,320,371,740 | [C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][Ring2][C][C][O][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
O=C(O)C[C@H](NS(=O)(=O)CCCC(F)(F)F)c1ccsc1 | 274,935,962 | [O][=C][Branch1][C][O][C][C@H1][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][Branch1][C][F][Branch1][C][F][F][C][C][=C][S][C][=Ring1][Branch1] |
Cc1ccoc1C(=O)N1CCCC[C@H]1C1CCN(C(=O)c2ccccc2C(F)(F)F)CC1 | 1,827,739,077 | [C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][C] |
O=C(O)[C@@]1(S[C@@H]2CC[C@H]2O)C[C@@H]2CC[C@@H]2C1 | 1,904,826,616 | [O][=C][Branch1][C][O][C@@][Branch1][=Branch2][S][C@@H1][C][C][C@H1][Ring1][Ring2][O][C][C@@H1][C][C][C@@H1][Ring1][Ring2][C][Ring1][=N] |
C=CCCN1CC[C@@H](N2CCN(C(=O)[C@]3(C)CCNC3=O)CC2)C1 | 1,046,061,344 | [C][=C][C][C][N][C][C][C@@H1][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][N][C][Ring1][=Branch1][=O][C][C][Ring1][#C][C][Ring2][Ring1][Ring2] |
Cc1cc(C(=O)N2CCCC2)ccc1NC(=O)N1CCCCC[C@H]1c1ccc(Cl)cc1 | 605,031,796 | [C][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][=N][N][C][=Branch1][C][=O][N][C][C][C][C][C][C@H1][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
CO[C@@H]1C[C@@H]1C[C@@H](O)CCc1ccncc1 | 1,987,740,860 | [C][O][C@@H1][C][C@@H1][Ring1][Ring1][C][C@@H1][Branch1][C][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1] |
C[C@H]1C(C(=O)N(C)[C@@H](CCO)C(F)F)[C@@H]1C | 1,984,139,224 | [C][C@H1][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][Ring2][C][C][O][C][Branch1][C][F][F][C@@H1][Ring1][=C][C] |
C=C(C)CCN1CC[C@@H](NC(=O)CCc2cc(OC)no2)C1 | 1,752,390,832 | [C][=C][Branch1][C][C][C][C][N][C][C][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][Ring1][O][C][=N][O][Ring1][#Branch1][C][Ring1][P] |
CCCCCNC(=O)[C@@H](C)NC(=O)C=Cc1ccc(OC)cc1OC | 2,323,485,638 | [C][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C] |
CS[C@@H](Cn1c([C@H](C)NS(C)(=O)=O)nnc1N(C)CC1CCCC1)C(C)(C)C | 1,316,387,238 | [C][S][C@@H1][Branch2][Ring2][Ring2][C][N][C][Branch1][=C][C@H1][Branch1][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][=N][N][=C][Ring1][N][N][Branch1][C][C][C][C][C][C][C][C][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C] |
CN(C[C@H]1C[C@H](F)C1)[C@@H]1CCCNCC1 | 1,932,688,183 | [C][N][Branch1][O][C][C@H1][C][C@H1][Branch1][C][F][C][Ring1][Branch1][C@@H1][C][C][C][N][C][C][Ring1][#Branch1] |
CO[C@@H](C(=O)N[C@@H](C)CN(C)C(=O)C1CC(C)(C)C1)C1CCCC1 | 1,427,529,626 | [C][O][C@@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1] |
CCSCC[C@@H](O)C(=O)Cc1nccs1 | 1,929,216,349 | [C][C][S][C][C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][C][C][=N][C][=C][S][Ring1][Branch1] |
Cc1ccc(NC(=O)[C@H](C)N[C@@H](C)CCNC(=O)[C@@H]2C[C@H]2C)cc1F | 1,422,151,188 | [C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C@@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][C][=C][Ring2][Ring1][#Branch1][F] |
O=C(NCC1(c2ccc(F)cc2F)CCCC1)N1CCC[C@H](C(=O)N2CCOCC2)C1 | 486,980,972 | [O][=C][Branch2][Ring1][Branch2][N][C][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][C][C][Ring1][=N][N][C][C][C][C@H1][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=C] |
CN(CC1CC1)C(=O)N1CC[C@H]2C[C@]1(CO)C2 | 2,299,960,703 | [C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C@H1][C][C@][Ring1][=Branch1][Branch1][Ring1][C][O][C][Ring1][=Branch1] |
CCCCn1c(COc2ccccc2OCC)nnc1N1CC[C@@](C)(N2CCOCC2)C1 | 1,764,132,594 | [C][C][C][C][N][C][Branch1][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][N][=C][Ring1][S][N][C][C][C@@][Branch1][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N] |
Cc1ccnc(N[C@@H]2CC[C@H]2CC(=O)O)n1 | 1,985,964,605 | [C][C][=C][C][=N][C][Branch1][=C][N][C@@H1][C][C][C@H1][Ring1][Ring2][C][C][=Branch1][C][=O][O][=N][Ring1][#C] |
CN[C@H](c1cc(C)c(C)s1)[C@H](O)c1cc(Cl)cc(Cl)c1 | 2,202,945,743 | [C][N][C@H1][Branch1][=C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][C@H1][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] |
C[C@H](CN)C(=O)NC1C2(CCC2)C12CCC2 | 1,994,225,400 | [C][C@H1][Branch1][Ring1][C][N][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch1][C][C][C][Ring1][Ring2] |
C#CCN1CC[C@]2(NC(=O)c3cn(C(C)C)nn3)CCC[C@H]12 | 992,363,628 | [C][#C][C][N][C][C][C@][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][N][=N][Ring1][Branch2][C][C][C][C@H1][Ring2][Ring1][Ring1][Ring1][S] |
CO[C@H](COC[C@H](CN)C(F)(F)F)C1CC1 | 1,977,241,672 | [C][O][C@H1][Branch1][P][C][O][C][C@H1][Branch1][Ring1][C][N][C][Branch1][C][F][Branch1][C][F][F][C][C][C][Ring1][Ring1] |
O=C(O)[C@H]1CNC(=O)[C@H]1NS(=O)(=O)CC1CCCCC1 | 2,144,415,477 | [O][=C][Branch1][C][O][C@H1][C][N][C][=Branch1][C][=O][C@H1][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1] |
Cc1ccc(CCC(=O)N2CC[C@H]3CO[C@@H](CNC(=O)[C@@H]4C[C@H]5CC[C@@H]4O5)[C@H]3C2)cn1 | 1,791,086,362 | [C][C][=C][C][=C][Branch2][Ring2][=Branch2][C][C][C][=Branch1][C][=O][N][C][C][C@H1][C][O][C@@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][O][Ring1][Branch1][C@H1][Ring1][S][C][Ring2][Ring1][Ring2][C][=N][Ring2][Ring1][=C] |
COc1ccc(NS(=O)(=O)c2ccc(C(=O)NC3CCC(C)(N(C)C)CC3)cc2)cc1 | 1,643,870,574 | [C][O][C][=C][C][=C][Branch2][Ring2][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][Branch1][=Branch1][N][Branch1][C][C][C][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=N] |
CCC1(C(=O)N2CCC3(CC2)C[C@@H]3NC(=O)CC[C@@H]2CCCO2)CC1 | 1,447,044,716 | [C][C][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C@@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C@@H1][C][C][C][O][Ring1][Branch1][C][C][Ring2][Ring1][#Branch1] |
COCCN(CC(C)C)C(=O)[C@@H](C)COC | 103,373,775 | [C][O][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][O][C] |
C#CCCCC(=O)N1C[C@H]2CC[C@H]1[C@H](NCc1nonc1C)C2 | 1,204,285,792 | [C][#C][C][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C@H1][Branch1][O][N][C][C][=N][O][N][=C][Ring1][Branch1][C][C][Ring1][=C] |
C[C@@](N)(C(=O)O)c1cc(O)cc2c1CCC2 | 380,553,661 | [C][C@@][Branch1][C][N][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][C][C][Ring1][Branch1] |
O=C1CC[C@@H](C(=O)NCC2(NCCOCC(F)F)CC2)N1 | 1,277,224,000 | [O][=C][C][C][C@@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][Branch1][O][N][C][C][O][C][C][Branch1][C][F][F][C][C][Ring1][O][N][Ring2][Ring1][Ring2] |
N=c1cc[nH]cc1CN1CCC[C@]2(CCCO2)C1 | 2,055,517,431 | [N][=C][C][=C][NH1][C][=C][Ring1][=Branch1][C][N][C][C][C][C@][Branch1][#Branch1][C][C][C][O][Ring1][Branch1][C][Ring1][#Branch2] |
CCCCCN1CCC2(CC1)CCN(C(=O)c1conc1COC)C2 | 1,699,700,337 | [C][C][C][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][O][N][=C][Ring1][Branch1][C][O][C][C][Ring1][P] |
COc1ccc(C[C@H](N)c2nc(Br)nn2C(C)C)cc1 | 2,381,934,692 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C@H1][Branch1][C][N][C][=N][C][Branch1][C][Br][=N][N][Ring1][=Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][C] |
CC[C@@H]1CN(Cc2cccnc2CN)CCN1C | 110,706,041 | [C][C][C@@H1][C][N][Branch1][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][C][C][N][Ring1][#C][C] |
Cc1nccc([C@H](N)[C@@H](O)c2cncs2)c1C | 2,023,422,443 | [C][C][=N][C][=C][C][Branch1][S][C@H1][Branch1][C][N][C@@H1][Branch1][C][O][C][=C][N][=C][S][Ring1][Branch1][=C][Ring1][#C][C] |
N[C@H](Cc1nnc2cccnn12)C1CCCC1 | 718,743,075 | [N][C@H1][Branch1][#C][C][C][=N][N][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1] |
Cc1cnn(CC(=O)NC2(CNC(=O)[C@@H]3[C@H]4COC[C@H]43)CC2)c1 | 1,459,061,227 | [C][C][C][=N][N][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C][Branch1][P][C][N][C][=Branch1][C][=O][C@@H1][C@H1][C][O][C][C@H1][Ring1][Branch1][Ring1][=Branch1][C][C][Ring1][=N][C][=Ring2][Ring1][=Branch1] |
C=C(Cl)CN1C[C@@H]2C(CNC(=O)c3nn(CC)nc3C)[C@H]2C1 | 979,132,971 | [C][=C][Branch1][C][Cl][C][N][C][C@@H1][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=N][N][Branch1][Ring1][C][C][N][=C][Ring1][#Branch1][C][C@H1][Ring1][#C][C][Ring2][Ring1][C] |
C#C[C@@H](NC(=O)N1CCC(CCN2CCOCC2)CC1)C(C)C | 491,565,505 | [C][#C][C@@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][C][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=C][C][Branch1][C][C][C] |
NCC1(N2C[C@H]3CSC[C@H]3C2)CCCCC1 | 711,634,381 | [N][C][C][Branch1][=N][N][C][C@H1][C][S][C][C@H1][Ring1][Branch1][C][Ring1][Branch2][C][C][C][C][C][Ring1][=C] |
CCn1cc(Cl)cc1C(=O)N[C@@H]1C[C@H](C)N(C(=O)CCCF)C1 | 1,395,894,841 | [C][C][N][C][=C][Branch1][C][Cl][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Branch1][C][C][N][Branch1][=Branch2][C][=Branch1][C][=O][C][C][C][F][C][Ring1][N] |
C[C@@H]1CC[C@H](c2nc([C@@H]3CCCO3)no2)CN1 | 397,091,219 | [C][C@@H1][C][C][C@H1][Branch1][P][C][=N][C][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][=N][O][Ring1][#Branch2][C][N][Ring1][S] |
CCOC(=O)[C@H](N)C[C@H](F)c1cccc(O)c1 | 260,681,186 | [C][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][C@H1][Branch1][C][F][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] |
Cc1cnc([C@H](O)Cc2nnc(C)s2)nc1 | 698,585,499 | [C][C][=C][N][=C][Branch1][S][C@H1][Branch1][C][O][C][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][N][=C][Ring1][#C] |
CO[C@]1(C)C[C@@H](NC(=O)/C=C/c2cnc3ccccc3n2)C1(C)C | 73,275,939 | [C][O][C@][Branch1][C][C][C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][/C][=C][/C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][Ring2][Ring1][Ring2][Branch1][C][C][C] |
C=CCOCCN1C[C@@H]2CCN(C(=O)COCc3nccn3C)[C@@H]2C1 | 1,188,300,103 | [C][=C][C][O][C][C][N][C][C@@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][O][C][C][=N][C][=C][N][Ring1][Branch1][C][C@@H1][Ring1][S][C][Ring2][Ring1][Ring1] |
COC[C@@H](C)Cn1c(CSc2ccc(C)cc2)nnc1N1CCN2C(=O)OC[C@]2(C)C1 | 1,504,580,578 | [C][O][C][C@@H1][Branch1][C][C][C][N][C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][N][=C][Ring1][=C][N][C][C][N][C][=Branch1][C][=O][O][C][C@][Ring1][=Branch1][Branch1][C][C][C][Ring1][O] |
N[C@H]1C[C@@H]2C[C@@H](C(=O)N3C[C@H]4CC[C@H](C4)C3)C[C@H]12 | 2,311,770,221 | [N][C@H1][C][C@@H1][C][C@@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Branch2][C][C@H1][Ring1][P][Ring1][#C] |
COc1csc(-c2nc(C)n(C)c2CN)c1 | 1,900,447,642 | [C][O][C][=C][S][C][Branch1][S][C][N][=C][Branch1][C][C][N][Branch1][C][C][C][=Ring1][#Branch1][C][N][=C][Ring1][=C] |
CC(C)(CNC[C@H]1CSCCN1)C1CC1 | 1,927,774,412 | [C][C][Branch1][C][C][Branch1][N][C][N][C][C@H1][C][S][C][C][N][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
CC(C)Cn1ncc(C(=O)NC2CCN(S(=O)(=O)N3CCOCC3)CC2)c1C(F)F | 534,700,240 | [C][C][Branch1][C][C][C][N][N][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][#Branch1][C][Branch1][C][F][F] |
CCOc1ccccc1Nc1nn(CNC2(c3nccs3)CCCC2)c(=S)s1 | 764,125,353 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][Branch2][Ring1][Ring1][C][N][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch2][C][=Branch1][C][=S][S][Ring2][Ring1][C] |
CCN(CC)C1CN(S(=O)(=O)N2CC(C(N)=S)C2)C1 | 2,108,327,147 | [C][C][N][Branch1][Ring1][C][C][C][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][Branch1][C][N][=S][C][Ring1][#Branch1][C][Ring1][=C] |
CCCC[C@@H](N[C@]12CO[C@](C)(C1)C2)C(=O)O | 1,993,875,322 | [C][C][C][C][C@@H1][Branch1][P][N][C@][C][O][C@][Branch1][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][#Branch1][C][=Branch1][C][=O][O] |
CS[C@@H]1CCN(C[C@H]2C=C[C@@H](N)C2)C1 | 307,254,134 | [C][S][C@@H1][C][C][N][Branch1][N][C][C@H1][C][=C][C@@H1][Branch1][C][N][C][Ring1][=Branch1][C][Ring1][N] |
C[C@@H]1CCCN(S(=O)(=O)c2cccs2)[C@H]1C(=O)OC(C)(C)C | 425,210,518 | [C][C@@H1][C][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C@H1][Ring1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CP(C)(=O)CCc1noc([C@H]2C[C@H]2N)n1 | 1,974,559,391 | [C][P][Branch1][C][C][=Branch1][C][=O][C][C][C][=N][O][C][Branch1][#Branch1][C@H1][C][C@H1][Ring1][Ring1][N][=N][Ring1][=Branch2] |
CCOc1cc(CN(Cc2cccc(OC)c2)C2CCC(O)CC2)cc(Cl)c1OC | 513,143,967 | [C][C][O][C][=C][C][Branch2][Ring1][=N][C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][Branch1][C][Cl][=C][Ring2][Ring1][=Branch2][O][C] |
C[C@H]1[C@@H](C)OCCN1CC[C@H]1NCCC[C@H]1C | 404,876,231 | [C][C@H1][C@@H1][Branch1][C][C][O][C][C][N][Ring1][#Branch1][C][C][C@H1][N][C][C][C][C@H1][Ring1][=Branch1][C] |
CN[C@@H](C[C@@H]1CCOC1)c1c(Cl)ncn1C | 1,901,306,983 | [C][N][C@@H1][Branch1][=Branch2][C][C@@H1][C][C][O][C][Ring1][Branch1][C][=C][Branch1][C][Cl][N][=C][N][Ring1][=Branch1][C] |
CN1CC[C@](CN)(OC[C@@H]2CC[C@H](F)C2)C1 | 1,983,041,421 | [C][N][C][C][C@][Branch1][Ring1][C][N][Branch1][=N][O][C][C@@H1][C][C][C@H1][Branch1][C][F][C][Ring1][=Branch1][C][Ring1][#C] |
CCC(=O)N[C@H]1CN(C(=O)COC[C@@H](C)c2ccccc2)CC1(C)C | 1,450,428,352 | [C][C][C][=Branch1][C][=O][N][C@H1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][O][C][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C][Branch1][C][C][C] |
COc1ncnc(O[C@@H]2CNCC[C@@H]2C)c1C | 230,204,030 | [C][O][C][=N][C][=N][C][Branch1][O][O][C@@H1][C][N][C][C][C@@H1][Ring1][=Branch1][C][=C][Ring1][=C][C] |
Cc1cccc(C)c1OCCC(=O)N1CCC([C@@H]2OCC[C@H]2NC(=O)C(F)(F)F)CC1 | 1,436,237,889 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][C@@H1][O][C][C][C@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][C] |
CCS[C@H]1CC[C@@H](N(C)C(=O)c2ccccc2SCC(=O)Nc2ccc(F)cc2)C1 | 472,361,010 | [C][C][S][C@H1][C][C][C@@H1][Branch2][Ring2][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][O] |
COc1cc(Br)c(C(=O)NC[C@@H]2CC[C@H]2NC(=O)OC(C)(C)C)cc1OC | 2,287,585,316 | [C][O][C][=C][C][Branch1][C][Br][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C@@H1][C][C][C@H1][Ring1][Ring2][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#Branch1][O][C] |
NC(=O)C[C@@H]1CCCN(C(=O)C(=O)Nc2ccc3c(ccn3CCN3CCOCC3)c2)C1 | 473,429,831 | [N][C][=Branch1][C][=O][C][C@@H1][C][C][C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][C][=C][N][Ring1][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][P][C][Ring2][Ring1][N] |
CC(C)(CCCN)CN1C[C@H]2COC[C@H]2C1 | 1,978,789,936 | [C][C][Branch1][C][C][Branch1][Branch1][C][C][C][N][C][N][C][C@H1][C][O][C][C@H1][Ring1][Branch1][C][Ring1][Branch2] |
Cc1nc(C(=O)c2c(C)ncnc2C)ns1 | 1,987,489,884 | [C][C][=N][C][Branch1][P][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][N][=C][Ring1][#Branch1][C][=N][S][Ring1][#C] |
C[C@H](CNCC1CC2(CCC2)C1)NC(=O)c1cccc2nc(O)[nH]c12 | 1,379,383,252 | [C][C@H1][Branch1][P][C][N][C][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][N][=C][Branch1][C][O][NH1][C][Ring1][#Branch2][=Ring1][=Branch1] |
CCN[C@@H]1CO[C@H](c2ncc(C)s2)C1 | 692,053,271 | [C][C][N][C@@H1][C][O][C@H1][Branch1][O][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][Ring1][O] |
CCS(=O)(=O)N[C@H](C)C(=O)Nc1ccc(C2(NC(=O)[C@@H](O)c3ccco3)CCC2)cc1 | 1,786,332,762 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch2][C][Branch1][P][N][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][C][C][C][Ring1][=C][C][=C][Ring2][Ring1][Ring2] |
CCC[C@H](NC(C)=O)C(=O)N1CCCC12CN(C(=O)[C@@H](C)[S@](=O)c1ccccc1)C2 | 1,847,007,846 | [C][C][C][C@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S@][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S] |
CC(C)c1nocc1C(=O)N[C@H](C)[C@@H](C)NC(=O)C1(C)CC=CC1 | 1,285,378,367 | [C][C][Branch1][C][C][C][=N][O][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][C][Ring1][=Branch1] |
N[C@H]1CC[C@@H]1CC(=O)NCC1(CO)CCS(=O)(=O)CC1 | 2,199,810,253 | [N][C@H1][C][C][C@@H1][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][#Branch2] |