smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
C[C@@H]1C(=O)N[C@H](C2CC2)[C@]12[C@H](C)[C@@H]1OCC[C@@H]12 | 2,010,961,292 | [C][C@@H1][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@][Ring1][=Branch2][C@H1][Branch1][C][C][C@@H1][O][C][C][C@@H1][Ring1][Branch1][Ring1][Branch2] |
CO[C@H](CN(C)CCCC1(C)CC1)C1CNC1 | 2,303,286,960 | [C][O][C@H1][Branch1][P][C][N][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][Ring1][Ring2][C][C][N][C][Ring1][Ring2] |
CCN(C[C@@H]1CCCO1)[C@@H]1CCC[C@H]1O | 226,280,721 | [C][C][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C@@H1][C][C][C][C@H1][Ring1][Branch1][O] |
C[C@H](O)CC(C)(C)CNC(=O)N[C@H]1CCN(C)[C@@H]1c1ccccc1 | 179,271,332 | [C][C@H1][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][C][C][C@@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cn1ccc(-c2nc([C@H](c3ccccc3)C3CC3)no2)cc1=O | 225,554,331 | [C][N][C][=C][C][Branch2][Ring1][#Branch2][C][=N][C][Branch1][P][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][#C][=C][C][Ring2][Ring1][Branch1][=O] |
OC1=NCCCC[C@@H]1/N=C(/O)N1CCO[C@]2(CCCOC2)C1 | 329,026,577 | [O][C][=N][C][C][C][C][C@@H1][Ring1][#Branch1][/N][=C][Branch1][C][/O][N][C][C][O][C@][Branch1][Branch2][C][C][C][O][C][Ring1][=Branch1][C][Ring1][O] |
CCN(CC)C(=O)N[C@H]1C[C@@H](CN)C1(C)C | 1,986,406,791 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch1][Ring1][C][N][C][Ring1][=Branch1][Branch1][C][C][C] |
COc1cc(NC(=O)C(=O)NCCCOCC(C)C)ccc1S(=O)(=O)N1CCCC1 | 490,881,453 | [C][O][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][O][C][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] |
C[C@H](CC1CNC1)NC(=O)C[C@@H]1CCC1(F)F | 2,299,067,662 | [C][C@H1][Branch1][Branch2][C][C][C][N][C][Ring1][Ring2][N][C][=Branch1][C][=O][C][C@@H1][C][C][C][Ring1][Ring2][Branch1][C][F][F] |
O[C@H](C[C@H]1C[C@@]12CCOC2)c1cnccn1 | 1,992,190,693 | [O][C@H1][Branch1][=N][C][C@H1][C][C@@][Ring1][Ring1][C][C][O][C][Ring1][Branch1][C][=C][N][=C][C][=N][Ring1][=Branch1] |
COc1ncc(Cl)c(N2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)n1 | 473,109,085 | [C][O][C][=N][C][=C][Branch1][C][Cl][C][Branch2][Ring2][Ring2][N][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][#Branch2] |
CCc1noc(C)c1CNC[C@H](NC(=O)C[C@@H](C)OC)C(C)(C)C | 1,426,142,018 | [C][C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][O][C][C][Branch1][C][C][Branch1][C][C][C] |
CC1=C[C@](O)([C@@H](N)C2=CCCCO2)CCC1 | 1,982,794,788 | [C][C][=C][C@][Branch1][C][O][Branch1][=N][C@@H1][Branch1][C][N][C][=C][C][C][C][O][Ring1][=Branch1][C][C][C][Ring1][#C] |
C[C@@H]1CNCC[C@@H]1CN(C1CCC1)C1COC1 | 1,998,322,897 | [C][C@@H1][C][N][C][C][C@@H1][Ring1][=Branch1][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][C][O][C][Ring1][Ring2] |
CCn1ccc(CNC[C@@H](O)CN(C)C(=O)[C@@H]2CCCN2C)n1 | 1,486,264,225 | [C][C][N][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][C@@H1][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=N][Ring2][Ring1][Branch1] |
CCCCCC[C@@H](C)C(=O)N1CC(CNC(=O)c2cncs2)C1 | 1,745,951,502 | [C][C][C][C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][N][=C][S][Ring1][Branch1][C][Ring1][=N] |
CCN(C[C@@H]1C[C@H]2NCC[C@@H]12)CC(F)(F)F | 2,244,380,388 | [C][C][N][Branch1][=N][C][C@@H1][C][C@H1][N][C][C][C@@H1][Ring1][#Branch1][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F] |
N#CCN1CCn2ncc(CNC(=O)C3(C4CC4)CCC3)c2C1 | 1,128,424,987 | [N][#C][C][N][C][C][N][N][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][#Branch1][=C][Ring1][S][C][Ring2][Ring1][Ring2] |
C[C@H](C#N)C(=O)NC[C@H](C1CC1)N(C)C(=O)Cc1cncs1 | 1,383,612,454 | [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][=C][N][=C][S][Ring1][Branch1] |
Cc1ncsc1CN(C)C(=O)[C@]1(N)C[C@@H]1C | 1,984,164,470 | [C][C][N][=C][S][C][=Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C@][Branch1][C][N][C][C@@H1][Ring1][Ring2][C] |
Cc1cc(C)cc(C(=O)N2CC3(CC[C@@H]3O)C2)c1 | 2,059,146,763 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][#Branch1][C][C][C@@H1][Ring1][Ring2][O][C][Ring1][Branch2][=C][Ring1][P] |
CCN(CC)CC(=O)N1CCN(C(=O)Nc2cccc(C#N)n2)CC1 | 576,277,916 | [C][C][N][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][C][C][Ring1][P] |
CN(C(=O)c1ccc2nc(O)n(CC(F)(F)F)c2c1)[C@@H]1CCN(c2ccccc2)C1=O | 1,543,123,923 | [C][N][Branch2][Ring1][S][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][C][O][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O][=C][Ring1][#C][C@@H1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O] |
O=C(OCCSCCC1OCCCO1)c1ccc2nc[nH]c2c1 | 1,857,248,931 | [O][=C][Branch1][#C][O][C][C][S][C][C][C][O][C][C][C][O][Ring1][=Branch1][C][=C][C][=C][N][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2] |
CCN1C[C@H](C)N(C(=O)C(=O)Nc2cc(S(=O)(=O)NC3CC3)ccc2OC)C[C@H]1C | 441,127,063 | [C][C][N][C][C@H1][Branch1][C][C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][=N][O][C][C][C@H1][Ring2][Ring1][O][C] |
COCC1(CC(=O)N2CCC[C@@H](N(C)CC(=O)NCC#N)C2)CC1 | 1,752,991,527 | [C][O][C][C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][=C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][#N][C][Ring1][#C][C][C][Ring2][Ring1][Branch1] |
CCN(CCOC)c1nc(N)ncc1Cl | 87,821,957 | [C][C][N][Branch1][Branch1][C][C][O][C][C][=N][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][Cl] |
CN(CCC1CCN(C(=O)C(N)=O)CC1)CC(=O)NC1CC1 | 1,268,200,292 | [C][N][Branch2][Ring1][=Branch1][C][C][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][N][=O][C][C][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] |
CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)[C@@H]1CC[C@H](CN)C1 | 712,631,797 | [C][C][N][Branch1][=C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C][C@H1][Branch1][Ring1][C][N][C][Ring1][#Branch1] |
COC(=O)N1CCC([C@@H](C)NC(=O)C(=O)N2CCN(Cc3cccc(C)c3)CC2)CC1 | 807,833,480 | [C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][Ring2][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][C][Ring2][Ring1][O] |
CCCCS(=O)(=O)N1CCC[C@H]1C(=O)NCC1(OC)CCC(c2ccccc2)CC1 | 1,539,471,187 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][O][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C] |
COc1ccc(-c2nc(CS(=O)(=O)CC(=O)N[C@H](C)C(=O)N(C)C)cs2)cc1 | 476,280,912 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=N][C][Branch2][Ring1][N][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][S][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2] |
CCOc1ccn(CC(=O)NCc2ccc(N3C[C@@H](C)O[C@H](C)C3)c(F)c2)n1 | 883,018,618 | [C][C][O][C][C][=C][N][Branch2][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#C][N][C][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][C][Branch1][C][F][=C][Ring1][#C][N][=Ring2][Ring1][=Branch2] |
Cc1ccc(C[C@H](C)C(=O)NCCN(C)Cc2cncs2)cc1 | 1,418,526,276 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][=C][N][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1] |
Cc1c[nH]cc1C(=O)NC/C=C/CNC(=O)[C@@H]1CCCC(C)(C)C1 | 1,583,339,957 | [C][C][=C][NH1][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][/C][=C][/C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2] |
Cc1cccc([C@@H](C)C(=O)N2CCCCC[C@@H](NCCCO)C2)c1 | 1,316,769,896 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C@@H1][Branch1][=Branch1][N][C][C][C][O][C][Ring1][=N][=C][Ring2][Ring1][#Branch1] |
CCCC(=O)N1CC[C@H](C(F)(F)F)[C@H](NCCOCC(C)C)C1 | 1,701,012,709 | [C][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C@H1][Branch1][O][N][C][C][O][C][C][Branch1][C][C][C][C][Ring2][Ring1][C] |
Cc1ncn(C)c1CNC[C@@]1(C)CCCN(C(=O)OC(C)(C)C)C1 | 2,015,156,457 | [C][C][N][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][N][C][C@@][Branch1][C][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C] |
O=C(NCC1(NC(=O)[C@@H]2CCCO2)CCCCC1)C1=CCCCCC1 | 1,424,398,252 | [O][=C][Branch2][Ring1][=Branch2][N][C][C][Branch1][=N][N][C][=Branch1][C][=O][C@@H1][C][C][C][O][Ring1][Branch1][C][C][C][C][C][Ring1][=C][C][=C][C][C][C][C][C][Ring1][#Branch1] |
Cc1ccc(NS(=O)(=O)[C@H]2CS(=O)(=O)C[C@H]2O)cc1 | 606,654,238 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][O][C][=C][Ring2][Ring1][C] |
CC1(C)CC[C@H]1C(=O)NC[C@]1(O)CCN(CC2CCCCCC2)C1 | 1,500,714,598 | [C][C][Branch1][C][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@][Branch1][C][O][C][C][N][Branch1][O][C][C][C][C][C][C][C][C][Ring1][#Branch1][C][Ring1][=C] |
CC/C(C)=C\C(=O)N[C@@H](CC)CNC(=O)c1coc(C(F)(F)F)n1 | 1,759,335,771 | [C][C][/C][Branch1][C][C][=C][\C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][C][C][N][C][=Branch1][C][=O][C][=C][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2] |
NC1C[C@@H]2CC[C@H](C1)C2(O)C(=O)[C@H]1C[C@@H]2C[C@@H]2C1 | 2,257,995,798 | [N][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1] |
CCC=CCNC(=O)[C@@H]1CC[C@H](C)CN1 | 1,928,490,946 | [C][C][C][=C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C@H1][Branch1][C][C][C][N][Ring1][#Branch1] |
CCCN(CCNC(=O)C1C=CC=CC=C1)C(=O)[C@H](C)CSC | 1,497,264,971 | [C][C][C][N][Branch1][P][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][S][C] |
Cc1cnc(N(C)Cc2ccncc2F)[nH]1 | 1,993,964,928 | [C][C][=C][N][=C][Branch1][#C][N][Branch1][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][F][NH1][Ring1][#C] |
CCc1nocc1C(=O)N[C@H]1C[C@@H](CNC(=O)C[C@H]2CC=CCC2)C1 | 1,736,074,457 | [C][C][C][=N][O][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][C@H1][C][C][=C][C][C][Ring1][=Branch1][C][Ring1][#C] |
Cc1cnc(COC(=O)c2n[nH]c3ccc(Br)cc23)cn1 | 732,378,530 | [C][C][=C][N][=C][Branch2][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=N][Ring2][Ring1][Ring2] |
CCS(=O)(=O)CCN(C)c1nnc(C(C)(C)C)n1CC1(S(C)(=O)=O)CCCC1 | 1,729,192,981 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][Branch1][C][C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][=Branch2][C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][C][C][Ring1][=Branch2] |
CN(C)c1ccncc1C(=O)[C@H]1CC12CC(N)C2 | 2,317,393,537 | [C][N][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][C][C][Branch1][C][N][C][Ring1][Branch1] |
C#CCN1CCC(C(=O)N2CC[C@H](NC(=O)[C@@H]3CCCO3)C2)CC1 | 937,649,096 | [C][#C][C][N][C][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C@@H1][C][C][C][O][Ring1][Branch1][C][Ring1][=N][C][C][Ring2][Ring1][Branch1] |
C[C@@H](OCCN1CCCC(F)(F)C1)C(=N)N | 405,192,763 | [C][C@@H1][Branch2][Ring1][C][O][C][C][N][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][Branch2][C][=Branch1][C][=N][N] |
CC(C)(C)CC(=O)N[C@H]1CN(Cc2nc(C(F)F)no2)CC1(C)C | 1,378,628,413 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][C][N][Branch1][S][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][F][F][=N][O][Ring1][Branch2][C][C][Ring1][=C][Branch1][C][C][C] |
CCNC(=O)N1CCC[C@H](COC(=O)c2cc3c(s2)CCC3)C1 | 1,852,052,324 | [C][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][C] |
CC(C)=CC(=O)N1CCCC(C)(C)[C@H]1CN | 1,986,421,444 | [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][Branch2][C][N] |
FC1(F)[C@@H](CNCc2cnc[nH]2)C12CCC2 | 1,937,508,731 | [F][C][Branch1][C][F][C@@H1][Branch1][O][C][N][C][C][=C][N][=C][NH1][Ring1][Branch1][C][Ring1][N][C][C][C][Ring1][Ring2] |
CO[C@@H]1CN([C@@H]2CCC[C@@H]2F)CC12CC2 | 1,962,579,386 | [C][O][C@@H1][C][N][Branch1][=Branch2][C@@H1][C][C][C][C@@H1][Ring1][Branch1][F][C][C][Ring1][O][C][C][Ring1][Ring1] |
COCC[C@H](COC)NCCC1CC1 | 308,579,480 | [C][O][C][C][C@H1][Branch1][Ring2][C][O][C][N][C][C][C][C][C][Ring1][Ring1] |
NC(=O)c1ccc(NCc2cc(Br)cs2)cc1N | 385,918,588 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1][C][=C][Ring1][=C][N] |
C[C@@H]1CCCC[C@H]1NC(=O)N1CC[C@@](C)(N)C1 | 2,019,830,759 | [C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][C][Branch1][C][N][C][Ring1][#Branch1] |
CC(C)C[C@H](CO)N(C)C(=O)COC(C)C | 356,002,752 | [C][C][Branch1][C][C][C][C@H1][Branch1][Ring1][C][O][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][Branch1][C][C][C] |
C[C@H]1C(=O)N(CCN(C)C)CN1C(=O)c1cccc2cnnn12 | 2,065,088,856 | [C][C@H1][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][N][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][N][=N][N][Ring1][=Branch2][Ring1][Branch1] |
CC(C)(C)OC(=O)N1C[C@@H]2CC(NCc3ccc(Br)o3)(C(=O)O)C[C@H]2C1 | 2,350,870,272 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][C][C][Branch1][=N][N][C][C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring1][S][C][Ring2][Ring1][Ring1] |
COC(=O)[C@@H]1CCC[C@@H](C(=O)NCc2nsc3ccccc23)C1 | 894,084,348 | [C][O][C][=Branch1][C][=O][C@@H1][C][C][C][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=N][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring2][Ring1][Ring1] |
C[C@H]1C[C@@H](F)CN1C(=O)[C@@]12CC[C@@H](CN1)C2 | 1,992,394,415 | [C][C@H1][C][C@@H1][Branch1][C][F][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@][C][C][C@@H1][Branch1][Branch1][C][N][Ring1][=Branch1][C][Ring1][#Branch1] |
C[C@H](CCN[C@@H]1CN(Cc2ccccc2)CC[C@H]1C)c1ccccc1 | 716,294,742 | [C][C@H1][Branch2][Ring1][Branch2][C][C][N][C@@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@H1][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(C)(C)OC(=O)NC[C@@H]1CC12CCC(NC[C@H](O)C(F)F)CC2 | 1,967,442,861 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][C][C][Ring1][Ring1][C][C][C][Branch1][N][N][C][C@H1][Branch1][C][O][C][Branch1][C][F][F][C][C][Ring1][=N] |
C[C@H](N[C@@]1(CO)CCCN(Cc2ccccc2)C1)c1ccccn1 | 679,043,736 | [C][C@H1][Branch2][Ring1][=Branch2][N][C@@][Branch1][Ring1][C][O][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][=C][C][=C][C][=N][Ring1][=Branch1] |
COc1ccc(CO[C@H]2[C@@H]3CNC[C@H]2C3)cn1 | 2,249,606,124 | [C][O][C][=C][C][=C][Branch1][=C][C][O][C@H1][C@@H1][C][N][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch1][C][=N][Ring1][#C] |
COC(=O)c1ncccc1NC(=O)c1ccc(Cn2cccc2)cc1 | 1,321,925,138 | [C][O][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][N] |
Cc1cc(F)cnc1C(=O)C[C@H]1C[C@@H]1CN | 1,900,110,320 | [C][C][=C][C][Branch1][C][F][=C][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C@H1][C][C@@H1][Ring1][Ring1][C][N] |
CC(C)(CO)CCCNC(=O)[C@@]12CC[C@@H](C[C@H]1Br)C2 | 1,631,110,744 | [C][C][Branch1][C][C][Branch1][Ring1][C][O][C][C][C][N][C][=Branch1][C][=O][C@@][C][C][C@@H1][Branch1][=Branch1][C][C@H1][Ring1][=Branch1][Br][C][Ring1][Branch2] |
CC(C)(C)OC(=O)NC1([C@@H](CN)N(Cc2ccccc2)[C@@H]2COC(C)(C)C2)CCOCC1 | 2,318,744,547 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring1][#C][C@@H1][Branch1][Ring1][C][N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][C][C][O][C][C][Ring2][Ring1][Branch2] |
C[C@H](CNC(=O)c1cc2ncccn2n1)Nc1ccc(C#N)nc1 | 1,098,003,474 | [C][C@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][N][C][=C][C][=C][Branch1][Ring1][C][#N][N][=C][Ring1][Branch2] |
CCOC(=O)C1(C[C@@H]2CCO2)CC(=O)C1 | 1,958,953,212 | [C][C][O][C][=Branch1][C][=O][C][Branch1][Branch2][C][C@@H1][C][C][O][Ring1][Ring2][C][C][=Branch1][C][=O][C][Ring1][#Branch2] |
C[C@@H]1CCC[C@H]1N(CC(N)=S)C1CC1 | 1,957,416,229 | [C][C@@H1][C][C][C][C@H1][Ring1][Branch1][N][Branch1][#Branch1][C][C][Branch1][C][N][=S][C][C][C][Ring1][Ring1] |
CC[C@@H]1CN(c2ccnc3c2CCO3)C[C@@H]1CO | 2,258,424,759 | [C][C][C@@H1][C][N][Branch1][=C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][O][Ring1][Branch1][C][C@@H1][Ring1][=C][C][O] |
COC(C)(C)CC(=O)N[C@@H](C1CC1)[C@@H](C)N | 1,982,890,844 | [C][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@@H1][Branch1][C][C][N] |
FC(F)(F)c1ccc(C[C@]2(NCC3=NOCC3)CCOC2)cc1 | 1,460,075,138 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch2][Ring1][Ring2][C][C@][Branch1][#Branch2][N][C][C][=N][O][C][C][Ring1][Branch1][C][C][O][C][Ring1][N][C][=C][Ring2][Ring1][Ring1] |
CO[C@@H](C)c1noc(CN(C)CCC(=O)Nc2ccccc2C)n1 | 81,564,365 | [C][O][C@@H1][Branch1][C][C][C][=N][O][C][Branch2][Ring1][=Branch1][C][N][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][Ring2] |
Nc1ncccc1N1CCC[C@@H]2CC[C@@H](O)C[C@@H]21 | 2,048,115,592 | [N][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@@H1][C][C][C@@H1][Branch1][C][O][C][C@@H1][Ring1][#Branch1][Ring1][O] |
Cc1cc(CSc2ccccc2C(=O)N2CCc3cc(Br)ccc3C2)on1 | 790,990,025 | [C][C][C][=C][Branch2][Ring1][S][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][Ring1][O][O][N][=Ring2][Ring1][#Branch2] |
C[C@]1(Nc2cnsn2)C[C@H]2CC[C@H]1C[C@@H]2N | 1,905,177,809 | [C][C@][Branch1][=Branch2][N][C][C][=N][S][N][=Ring1][Branch1][C][C@H1][C][C][C@H1][Ring1][N][C][C@@H1][Ring1][=Branch1][N] |
O=C(C/N=C/c1ccco1)NC1CCN(C2CCN(C(=O)C3(Br)CC3)CC2)CC1 | 1,835,780,465 | [O][=C][Branch1][O][C][/N][=C][/C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][N][Branch2][Ring1][#Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][Br][C][C][Ring1][Ring2][C][C][Ring1][N][C][C][Ring2][Ring1][C] |
CS[C@@H]1CCN(C(=O)CNCC(C)(C)C)C1 | 692,105,081 | [C][S][C@@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][N][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C] |
CC[C@@H](C)c1nnc(N2CCS[C@H](C)C2)n1Cc1ccc(C(=O)NCC(N)=O)cc1 | 1,743,802,902 | [C][C][C@@H1][Branch1][C][C][C][=N][N][=C][Branch1][N][N][C][C][S][C@H1][Branch1][C][C][C][Ring1][#Branch1][N][Ring1][N][C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O][C][=C][Ring1][=N] |
CC(C)(C)OC(=O)N[C@H](CN[C@@H]1C[C@@H]2CC[C@H]1C[C@@H]2N)c1ccco1 | 2,313,015,416 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@H1][Branch1][S][C][N][C@@H1][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][C@@H1][Ring1][=Branch1][N][C][=C][C][=C][O][Ring1][Branch1] |
O=C(O)[C@@H]1C[C@@]12C[C@H]2N1CC(c2ccccc2)C1 | 2,256,213,668 | [O][=C][Branch1][C][O][C@@H1][C][C@@][Ring1][Ring1][C][C@H1][Ring1][Ring1][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] |
CC[C@@](C)(CN)N(C)Cc1cc(C)on1 | 1,934,184,866 | [C][C][C@@][Branch1][C][C][Branch1][Ring1][C][N][N][Branch1][C][C][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1] |
O=C1CCCC[C@@H]1CCOCc1cc(Br)ccc1Cl | 2,277,831,221 | [O][=C][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][O][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Cl] |
CCC(C)(C)C(=O)CN1C[C@]2(CO)C[C@@]2(C)C1 | 2,001,045,409 | [C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C@][Branch1][Ring1][C][O][C][C@@][Ring1][Branch1][Branch1][C][C][C][Ring1][=Branch2] |
CCC1(CNC(=O)[C@H](C)NS(=O)(=O)c2ccc3c(c2)OCCCO3)CCOCC1 | 608,614,062 | [C][C][C][Branch2][Ring2][Ring2][C][N][C][=Branch1][C][=O][C@H1][Branch1][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][C][C][O][C][C][Ring2][Ring1][O] |
CCN1CCN(C[C@H](C)CNC(=O)c2cc(NC(=O)c3cnoc3C)ccc2O)CC1 | 436,667,229 | [C][C][N][C][C][N][Branch2][Ring2][Ring2][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=N][O][C][=Ring1][Branch1][C][=C][C][=C][Ring1][#C][O][C][C][Ring2][Ring1][=N] |
CO[C@@H]1CN([C@H]2CCCc3occc32)C[C@H]1N | 1,908,009,603 | [C][O][C@@H1][C][N][Branch1][=C][C@H1][C][C][C][C][O][C][=C][C][=Ring1][Branch1][Ring1][=Branch2][C][C@H1][Ring1][=C][N] |
COCC(=O)N[C@@H]1CC[C@@H](CN=c2cc(C)[nH]cc2C#N)C1 | 1,123,727,713 | [C][O][C][C][=Branch1][C][=O][N][C@@H1][C][C][C@@H1][Branch1][S][C][N][=C][C][=C][Branch1][C][C][NH1][C][=C][Ring1][#Branch1][C][#N][C][Ring1][S] |
C=C(C)CN1CC[C@H](N2CCN(C(=O)[C@H](F)C(C)C)CC2)C1 | 1,046,053,007 | [C][=C][Branch1][C][C][C][N][C][C][C@H1][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C@H1][Branch1][C][F][C][Branch1][C][C][C][C][C][Ring1][=N][C][Ring2][Ring1][C] |
C[C@@]1(CCl)C=CCN1C(=O)c1ncc(Br)cc1F | 2,221,465,045 | [C][C@@][Branch1][Ring1][C][Cl][C][=C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=N][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F] |
Cc1cc(N2CCC[C@@H](NC(=O)[C@@]34CCCC[C@@H]3N(C(=O)OC(C)(C)C)CC4)C2)n(C)n1 | 1,586,319,901 | [C][C][C][=C][Branch2][Ring2][=C][N][C][C][C][C@@H1][Branch2][Ring2][C][N][C][=Branch1][C][=O][C@@][C][C][C][C][C@@H1][Ring1][=Branch1][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][S][C][Ring2][Ring1][=Branch2][N][Branch1][C][C][N][=Ring2][Ring1][#C] |
O=C(Nc1cccc(-c2ccc(Cl)c(Cl)c2)c1)C(=O)N[C@H](C1CC1)C(F)(F)F | 807,546,056 | [O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][=C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][C][F][Branch1][C][F][F] |
C[C@H]1CN(C[C@]23C[C@H](CO2)C3(C)C)[C@@H](C)CO1 | 2,298,689,773 | [C][C@H1][C][N][Branch2][Ring1][C][C][C@][C][C@H1][Branch1][Branch1][C][O][Ring1][Branch1][C][Ring1][=Branch1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][O][Ring1][S] |