smiles
large_stringlengths 5
271
| zinc_id
int64 213
2.38B
| SELFIES
stringlengths 13
1.1k
|
|---|---|---|
N[C@H](CNC[C@H]1C[C@@H]1CF)Cc1ccc[nH]1 | 1,989,230,310 | [N][C@H1][Branch1][O][C][N][C][C@H1][C][C@@H1][Ring1][Ring1][C][F][C][C][=C][C][=C][NH1][Ring1][Branch1] |
COC(=O)CNC(=O)C[C@H](c1ccccc1)c1ccccc1C | 12,708,038 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C] |
CC(C)[C@H](F)C(=O)NC[C@H](C)CNC(=O)c1cccc2ncccc12 | 1,451,629,258 | [C][C][Branch1][C][C][C@H1][Branch1][C][F][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] |
CC(C)c1noc(CN[C@@H](C)CNC(=O)[C@@H]2COC(=O)N2)n1 | 1,366,267,474 | [C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][#Branch1][C][N][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][O][C][=Branch1][C][=O][N][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] |
C[C@H](CCNC(=O)Cc1nc[nH]n1)NC(=O)[C@H]1CCN(C)C1 | 1,448,665,229 | [C][C@H1][Branch1][S][C][C][N][C][=Branch1][C][=O][C][C][N][=C][NH1][N][=Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1] |
C=C(C)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC[C@@H](NC(=O)C(C)(C)C)C1 | 549,279,089 | [C][=C][Branch1][C][C][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][C][C][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N] |
CC[C@](C)(CN)C(=O)CC[C@H]1CCCO1 | 122,692,930 | [C][C][C@][Branch1][C][C][Branch1][Ring1][C][N][C][=Branch1][C][=O][C][C][C@H1][C][C][C][O][Ring1][Branch1] |
Nc1[nH]ncc1-c1cccc2c1CC(=O)N2 | 257,953,720 | [N][C][NH1][N][=C][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][=Branch1] |
CC(C)(C)OC(=O)N[C@H]1CCC[C@H](NCC2(CCO)CN(C(=O)OC(C)(C)C)C2)C1 | 1,982,810,859 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@H1][C][C][C][C@H1][Branch2][Ring1][=N][N][C][C][Branch1][Ring2][C][C][O][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C][C][Ring2][Ring1][=Branch1] |
CO[C@@H](C)Cn1c([C@H]2CCCCO2)nnc1N(C)OC1CCCC1 | 1,315,163,289 | [C][O][C@@H1][Branch1][C][C][C][N][C][Branch1][=Branch2][C@H1][C][C][C][C][O][Ring1][=Branch1][=N][N][=C][Ring1][O][N][Branch1][C][C][O][C][C][C][C][C][Ring1][Branch1] |
O=C(c1sc2cc(C(F)(F)F)ccc2c1Cl)N1CC[C@H](C(F)(F)F)[C@H](CO)C1 | 576,250,204 | [O][=C][Branch2][Ring1][=Branch2][C][S][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][C][=Ring1][=N][Cl][N][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C@H1][Branch1][Ring1][C][O][C][Ring1][N] |
CCN(C)CCCOC[C@@H]1CCC[C@@H](N)C1 | 1,987,029,371 | [C][C][N][Branch1][C][C][C][C][C][O][C][C@@H1][C][C][C][C@@H1][Branch1][C][N][C][Ring1][#Branch1] |
C[C@@H]1CN(C/C=C/c2ccncc2)CCN1 | 309,740,303 | [C][C@@H1][C][N][Branch1][N][C][/C][=C][/C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][N][Ring1][#C] |
C[C@H](CN1CCN(c2ccccc2)CC1)NC1CC2(CO[C@H](C)C2)C1 | 925,131,034 | [C][C@H1][Branch2][Ring1][Ring2][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][N][C][C][C][Branch1][#Branch2][C][O][C@H1][Branch1][C][C][C][Ring1][=Branch1][C][Ring1][=Branch2] |
CCS(=O)(=O)NCCCNCc1cc(Cl)cc(Br)c1O | 882,944,998 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Br][=C][Ring1][Branch2][O] |
CCCN1CCCN(C(=O)C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)CC1=O | 472,523,155 | [C][C][C][N][C][C][C][N][Branch2][Ring1][P][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][=C][Ring1][#C][C][C][Ring2][Ring1][O][=O] |
Cc1nc(C)n(CCN2CC[C@@H]3CC[C@]32C)n1 | 1,995,915,947 | [C][C][N][=C][Branch1][C][C][N][Branch1][#C][C][C][N][C][C][C@@H1][C][C][C@][Ring1][Ring2][Ring1][#Branch1][C][N][=Ring1][S] |
CO[C@]1(C)C[C@H]2C[C@H]1C[C@H]2N1CC[C@@H](N)C1 | 1,986,785,869 | [C][O][C@][Branch1][C][C][C][C@H1][C][C@H1][Ring1][=Branch1][C][C@H1][Ring1][Branch1][N][C][C][C@@H1][Branch1][C][N][C][Ring1][=Branch1] |
CCO[C@@H]1C[C@H](NC(=O)C(=O)N[C@@H]2CCCN(c3ncccn3)C2)[C@@H]1Oc1ccccc1 | 556,365,185 | [C][C][O][C@@H1][C][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][C@@H1][Ring2][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C=C[C@@H](C)ONC(=O)C(=O)Nc1ccccc1S[C@@H](Cl)C(F)(F)F | 846,153,463 | [C][=C][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C@@H1][Branch1][C][Cl][C][Branch1][C][F][Branch1][C][F][F] |
CN1CCc2nc(NC(=O)COc3ccc4c5c(c(=O)oc4c3)CCCC5)sc2C1 | 1,865,918,594 | [C][N][C][C][C][N][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O][C][C][C][C][Ring1][O][S][C][=Ring2][Ring1][=Branch2][C][Ring2][Ring1][=N] |
CC(C)N(C)Cc1cc(O[C@H]2CCN(C(=O)Cc3cc(F)cc4c3OCOC4)C2)ccn1 | 856,661,435 | [C][C][Branch1][C][C][N][Branch1][C][C][C][C][=C][C][Branch2][Ring2][Ring1][O][C@H1][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][O][C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=C][C][=N][Ring2][Ring1][#Branch2] |
CCCCCN[C@H]1C[C@@H](CNC(=O)c2cnn3c2C[C@H](C)CC3)C1 | 1,479,339,786 | [C][C][C][C][C][N][C@H1][C][C@@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][=N][N][C][=Ring1][Branch1][C][C@H1][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring2][Ring1][C] |
CC(C)CO[C@@H](C)C(=O)N1[C@H]2CC[C@@H]1C[C@@H]2NC(=O)CC(C)(C)C | 1,453,379,926 | [C][C][Branch1][C][C][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C] |
Cc1ccn(C[C@@](C)(O)C(=O)N2CCN(C(=O)Cc3cccc(Cl)c3)CC2)c(=O)c1 | 468,345,497 | [C][C][C][=C][N][Branch2][Ring2][#Branch1][C][C@@][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][S][C][=Branch1][C][=O][C][=Ring2][Ring1][=N] |
COc1cc(CN(C)C(=O)Cn2cnc(-c3ccccc3)cc2=O)ccc1OC(F)F | 1,352,467,638 | [C][O][C][=C][C][Branch2][Ring1][=C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][N][=O][=C][C][=C][Ring2][Ring1][=Branch2][O][C][Branch1][C][F][F] |
Cc1cc(Sc2ncccn2)ccc1NC(=O)N1CC[C@](F)(c2ccccc2F)C1 | 567,064,246 | [C][C][=C][C][Branch1][#Branch2][S][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][=N][N][C][=Branch1][C][=O][N][C][C][C@][Branch1][C][F][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=N] |
O=C(CCC(=O)c1ccc(Cl)cc1)OC[C@H]1CC(=O)N(C2CC2)C1 | 86,057,562 | [O][=C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][C@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2] |
CCC[C@@H](COC)C(=O)N[C@@H](C)CCC(=O)O | 2,017,976,571 | [C][C][C][C@@H1][Branch1][Ring2][C][O][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][O] |
NC[C@@H](c1sc(Cl)cc1Br)N1CCO[C@@H]2C[C@@H]21 | 2,298,659,758 | [N][C][C@@H1][Branch1][N][C][S][C][Branch1][C][Cl][=C][C][=Ring1][=Branch1][Br][N][C][C][O][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][#Branch1] |
C1C[C@@H]2C[C@]2(CCNC2CN(C3COC3)C2)C1 | 1,908,411,788 | [C][C][C@@H1][C][C@][Ring1][Ring1][Branch2][Ring1][C][C][C][N][C][C][N][Branch1][#Branch1][C][C][O][C][Ring1][Ring2][C][Ring1][Branch2][C][Ring1][P] |
COc1ccc([C@@H](O)[C@H](F)CCN)c(OC)c1 | 1,996,539,701 | [C][O][C][=C][C][=C][Branch1][N][C@@H1][Branch1][C][O][C@H1][Branch1][C][F][C][C][N][C][Branch1][Ring1][O][C][=C][Ring1][#C] |
COC[C@H]1CN(c2nnc(-c3ccc(OC)c(OC)c3)n2C[C@@]2(OC)CCOC2)CCO1 | 1,770,944,217 | [C][O][C][C@H1][C][N][Branch2][Ring2][=Branch1][C][=N][N][=C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][N][Ring1][#C][C][C@@][Branch1][Ring1][O][C][C][C][O][C][Ring1][#Branch1][C][C][O][Ring2][Ring1][=N] |
Cc1nc(C(=O)O)cnc1N(C)C[C@H]1C[C@H]1F | 2,014,712,087 | [C][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][=C][Ring1][=Branch2][N][Branch1][C][C][C][C@H1][C][C@H1][Ring1][Ring1][F] |
COCC(=O)N1CCN(c2nnc(CSc3ccc(Cl)cc3)n2[C@H]2C[C@H]2C)CC1 | 1,518,654,403 | [C][O][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=N][C][=N][N][=C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][=C][C@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring2][Ring1][Branch2] |
O=C1[C@H](Br)CCCN1Cc1cc(C(F)(F)F)ccn1 | 2,107,578,028 | [O][=C][C@H1][Branch1][C][Br][C][C][C][N][Ring1][#Branch1][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=N][Ring1][#Branch2] |
CNC(=O)CN1CCC[C@@](C)(CNC(=O)CCc2nc[nH]n2)C1 | 1,402,214,438 | [C][N][C][=Branch1][C][=O][C][N][C][C][C][C@@][Branch1][C][C][Branch1][S][C][N][C][=Branch1][C][=O][C][C][C][N][=C][NH1][N][=Ring1][Branch1][C][Ring2][Ring1][C] |
CC(C)[C@@H](NC(=O)C(=O)NCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1 | 774,380,280 | [C][C][Branch1][C][C][C@@H1][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1nn(Cc2ccccc2)c(N)c1C(=O)NC[C@H](NS(=O)(=O)N(C)C)C1CCCC1 | 1,161,442,106 | [C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C@H1][Branch1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][Branch1] |
COCc1cc(N)ccc1NC[C@@H]1NCC1(C)C | 2,084,564,890 | [C][O][C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][N][C][C@@H1][N][C][C][Ring1][Ring2][Branch1][C][C][C] |
CN1CCC[C@@H](N(C)C2=NCCCN2C)CC1 | 2,017,620,094 | [C][N][C][C][C][C@@H1][Branch1][=C][N][Branch1][C][C][C][=N][C][C][C][N][Ring1][=Branch1][C][C][C][Ring1][S] |
COc1ccc(CN(C)C(=O)C(=O)NCc2cccnc2N2CCN(C)CC2)cc1C | 557,104,652 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][N][C] |
CC[C@@H](CNC(=O)C(N)=O)NC(=O)c1cnn2c1CCCC2 | 1,721,502,055 | [C][C][C@@H1][Branch1][N][C][N][C][=Branch1][C][=O][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][C][=N][N][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1] |
CC(C)(C)OC(=O)N1CC2(CCCN2C2(CN)C[C@@H]3[C@@H](C2)C3(C)C)C1 | 2,074,310,477 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][O][C][C][C][N][Ring1][Branch1][C][Branch1][Ring1][C][N][C][C@@H1][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][Ring2][Branch1][C][C][C][C][Ring2][Ring1][C] |
OCC[C@@H](O)CCNc1csc(C2CC2)n1 | 1,904,689,279 | [O][C][C][C@@H1][Branch1][C][O][C][C][N][C][=C][S][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2] |
CC#CCN1CCCN(C(=O)Cc2cn3c(n2)CCCC3)CC1 | 981,208,882 | [C][C][#C][C][N][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] |
CC1(C)CN(Cc2ccns2)C[C@@H]1NC(=O)CCCn1cccc1 | 1,425,300,704 | [C][C][Branch1][C][C][C][N][Branch1][=Branch2][C][C][=C][C][=N][S][Ring1][Branch1][C][C@@H1][Ring1][N][N][C][=Branch1][C][=O][C][C][C][N][C][=C][C][=C][Ring1][Branch1] |
CC(C)(CN)N=[S@]1(=O)CC[C@H](CNC(=O)OC(C)(C)C)C1(C)C | 1,977,927,923 | [C][C][Branch1][C][C][Branch1][Ring1][C][N][N][=S@][=Branch1][C][=O][C][C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C][Branch1][C][C][C] |
CNCc1nnc2scc(-c3cccnc3)n12 | 77,092,670 | [C][N][C][C][=N][N][=C][S][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][=C][Ring1][O] |
CCCC(C)(C)C(=O)N[C@H](C)[C@H]1CCCN(Cc2ccn(C)n2)C1 | 1,398,788,909 | [C][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@H1][C][C][C][N][Branch1][N][C][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][Ring1][=N] |
Cn1cnc(-c2ccc(F)cc2CN)c1 | 379,800,624 | [C][N][C][=N][C][Branch1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][N][=C][Ring1][=C] |
CCCCOCCN1C[C@@H](OCC)[C@H](CNC(=O)OC(C)(C)C)C1 | 1,195,825,637 | [C][C][C][C][O][C][C][N][C][C@@H1][Branch1][Ring2][O][C][C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][P] |
CN[C@@](C)(CCCCN1CC[C@H](S(C)(=O)=O)C1)C(N)=O | 2,179,903,183 | [C][N][C@@][Branch1][C][C][Branch2][Ring1][=Branch1][C][C][C][C][N][C][C][C@H1][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][=Branch2][C][Branch1][C][N][=O] |
C[C@@H]1NCC[C@H]1CN1[C@H]2CCC[C@@H]1CN(C)C2 | 2,213,950,935 | [C][C@@H1][N][C][C][C@H1][Ring1][Branch1][C][N][C@H1][C][C][C][C@@H1][Ring1][=Branch1][C][N][Branch1][C][C][C][Ring1][=Branch2] |
C[C@H]1COCCN([C@](C)(CN)CC2CCC2)C1 | 399,239,242 | [C][C@H1][C][O][C][C][N][Branch1][S][C@][Branch1][C][C][Branch1][Ring1][C][N][C][C][C][C][C][Ring1][Ring2][C][Ring1][S] |
CS[C@@H](C)CC(=O)N[C@@H](CNCc1nnc(C)s1)C(C)(C)C | 1,486,393,824 | [C][S][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=C][C][N][C][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] |
N[C@H]1CCC12CN(c1ncnc3ccsc13)C2 | 2,009,524,683 | [N][C@H1][C][C][C][Ring1][Ring2][C][N][Branch1][=C][C][=N][C][=N][C][C][=C][S][C][Ring1][=Branch2][=Ring1][Branch1][C][Ring1][=N] |
CC[C@@H](C)CCC(=O)N1C[C@@H](NCC#N)[C@H](c2cn(C)cn2)C1 | 1,130,700,675 | [C][C][C@@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Branch1][N][C][C][#N][C@H1][Branch1][O][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1][C][Ring1][#C] |
C=C[C@@H]1OCC[C@H]1C(=O)N[C@H](C)C1CN(C(=O)c2ccc(O)nn2)C1 | 1,006,896,470 | [C][=C][C@@H1][O][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][N][=N][Ring1][#Branch1][C][Ring1][=N] |
CC(C)(C)C1CCC([C@H](N)C(CO)CO)CC1 | 1,927,547,930 | [C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch1][N][C@H1][Branch1][C][N][C][Branch1][Ring1][C][O][C][O][C][C][Ring1][=N] |
CO[C@H](CN)C(=O)OC1CC2(CCCC2)C1 | 1,989,968,556 | [C][O][C@H1][Branch1][Ring1][C][N][C][=Branch1][C][=O][O][C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][Branch2] |
C[C@@H]1CCN(C(=O)[C@@H](CO)NC(=O)OCC2c3ccccc3-c3ccccc32)C[C@@H]1F | 1,447,023,745 | [C][C@@H1][C][C][N][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][C@@H1][Ring2][Ring1][=N][F] |
CCn1cnc(C[C@@]2(CN)C[C@H]3CC[C@H]2C3)n1 | 2,302,782,966 | [C][C][N][C][=N][C][Branch1][P][C][C@@][Branch1][Ring1][C][N][C][C@H1][C][C][C@H1][Ring1][Branch2][C][Ring1][Branch1][=N][Ring1][#C] |
CC[C@@H]1CN[C@@H](c2nc([C@@H]3CCOC3)no2)C1 | 1,997,068,659 | [C][C][C@@H1][C][N][C@@H1][Branch1][P][C][=N][C][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][=N][O][Ring1][#Branch2][C][Ring1][#C] |
O[C@H](CCCC(F)F)[C@@H]1CO[C@H]2CNC[C@H]12 | 1,976,900,720 | [O][C@H1][Branch1][=Branch2][C][C][C][C][Branch1][C][F][F][C@@H1][C][O][C@H1][C][N][C][C@H1][Ring1][Branch2][Ring1][Branch1] |
N#Cc1c(F)ccc(NC(=O)[C@H]2CC[C@@H](CCC(=O)O)O2)c1N | 1,608,192,372 | [N][#C][C][=C][Branch1][C][F][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][O][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][N] |
CS(=O)(=O)NC1CCN(Cc2nnsc2NN)CC1 | 705,487,428 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch1][O][C][C][N][=N][S][C][=Ring1][Branch1][N][N][C][C][Ring1][=C] |
COc1cnn(CCCc2cnn(C)c2)c1 | 1,975,374,061 | [C][O][C][C][=N][N][Branch1][=C][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Ring1][=C] |
CCOC(=O)[C@@H]1C[C@@H]1CNCC1[C@@H]2CC[C@@H]12 | 1,976,622,317 | [C][C][O][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C][N][C][C][C@@H1][C][C][C@@H1][Ring1][Branch1][Ring1][Ring2] |
Cc1cnc(CCNCc2cncnc2)s1 | 124,174,994 | [C][C][=C][N][=C][Branch1][=N][C][C][N][C][C][=C][N][=C][N][=C][Ring1][=Branch1][S][Ring1][#C] |
O=C(NC1[C@@H]2CCCC[C@@H]12)c1cccnc1 | 1,964,979,905 | [O][=C][Branch1][=N][N][C][C@@H1][C][C][C][C][C@@H1][Ring1][#Branch1][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CC[C@@H]1[C@H](C)[C@H]1[C@H](NC)C1(O)CC=CC1 | 1,958,031,185 | [C][C][C@@H1][C@H1][Branch1][C][C][C@H1][Ring1][Ring2][C@H1][Branch1][Ring1][N][C][C][Branch1][C][O][C][C][=C][C][Ring1][=Branch1] |
C[C@@H]1[C@H](O)C[C@H]2CC[C@H]1N2C[C@]1(F)CCOC1 | 2,216,358,009 | [C][C@@H1][C@H1][Branch1][C][O][C][C@H1][C][C][C@H1][Ring1][Branch2][N][Ring1][Branch1][C][C@][Branch1][C][F][C][C][O][C][Ring1][=Branch1] |
C[C@H](N[C@H]1CCC12CC(F)(F)C2)[C@@H]1CCN1 | 2,212,386,768 | [C][C@H1][Branch2][Ring1][Ring1][N][C@H1][C][C][C][Ring1][Ring2][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1][C@@H1][C][C][N][Ring1][Ring2] |
CCN(CC(C)C)C(=O)[C@@H]1c2c[nH]nc2CN1C(=O)OC(C)(C)C | 1,411,613,017 | [C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C@@H1][C][=C][NH1][N][=C][Ring1][Branch1][C][N][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CN1CCOC[C@H]1CN1CC[C@H](n2cccc2)C1 | 2,256,069,666 | [C][N][C][C][O][C][C@H1][Ring1][=Branch1][C][N][C][C][C@H1][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][Ring1][#Branch2] |
CC(C)(C)OC(=O)N1CCCC[C@@]12CCN(C(=O)OCCF)C2 | 921,932,120 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C@@][Ring1][=Branch1][C][C][N][Branch1][=Branch2][C][=Branch1][C][=O][O][C][C][F][C][Ring1][O] |
CC(C)N[C@H](CO)CCOCCC1(C)CC1 | 1,984,570,637 | [C][C][Branch1][C][C][N][C@H1][Branch1][Ring1][C][O][C][C][O][C][C][C][Branch1][C][C][C][C][Ring1][Ring2] |
O=C(N[C@@H]1COC[C@@H]1F)c1ccsc1 | 1,850,163,347 | [O][=C][Branch1][#Branch2][N][C@@H1][C][O][C][C@@H1][Ring1][Branch1][F][C][C][=C][S][C][=Ring1][Branch1] |
Cc1nnc2cccc(O[C@H](CN)C3CCC3)n12 | 2,056,228,727 | [C][C][=N][N][=C][C][=C][C][=C][Branch1][=N][O][C@H1][Branch1][Ring1][C][N][C][C][C][C][Ring1][Ring2][N][Ring1][P][Ring1][=C] |
CCc1ccc(C(=O)Nc2sccc2C(=O)N(C)CCc2nc(O)c(C)c(O)n2)cc1 | 1,646,603,379 | [C][C][C][=C][C][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][S][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=N][C][Branch1][C][O][=C][Branch1][C][C][C][Branch1][C][O][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][=N] |
CC(C)N1CCC[C@@H]1C(=O)NC[C@H](O)CNCCn1cncn1 | 1,272,414,744 | [C][C][Branch1][C][C][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][N][C][C][N][C][=N][C][=N][Ring1][Branch1] |
C[C@@]1(CO)C=CCCN1C[C@H]1CCCCCO1 | 2,246,433,040 | [C][C@@][Branch1][Ring1][C][O][C][=C][C][C][N][Ring1][Branch2][C][C@H1][C][C][C][C][C][O][Ring1][#Branch1] |
CCc1nnc(COC[C@]23C[C@H]2CC[C@H]3N)o1 | 1,909,049,534 | [C][C][C][=N][N][=C][Branch1][#C][C][O][C][C@][C][C@H1][Ring1][Ring1][C][C][C@H1][Ring1][=Branch1][N][O][Ring1][#C] |
Cc1cccc(OCCN[C@H](C)CCNC(=O)c2ccccn2)c1 | 1,662,883,521 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][C][C][N][C@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] |
CNC(=O)NCCC(=O)N[C@H]1[C@@H]2CN(Cc3cccc(C#N)c3)C[C@@H]21 | 1,114,224,045 | [C][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C@H1][C@@H1][C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][C@@H1][Ring1][=C][Ring1][#C] |
CC(C)N1CC[C@@](N)(C[C@@H]2[C@@H]3COC[C@@H]32)C1 | 1,988,094,472 | [C][C][Branch1][C][C][N][C][C][C@@][Branch1][C][N][Branch1][N][C][C@@H1][C@@H1][C][O][C][C@@H1][Ring1][Branch1][Ring1][=Branch1][C][Ring1][=N] |
C[C@@H]1CCC[C@@H](S(=O)(=O)/C=C\C(=O)O)C1 | 379,774,801 | [C][C@@H1][C][C][C][C@@H1][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][/C][=C][\C][=Branch1][C][=O][O][C][Ring1][=C] |
C[C@@H]1C[C@H](NC(=O)CNC(N)=O)CN1C(=O)c1nccs1 | 1,405,461,203 | [C][C@@H1][C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][N][C][Branch1][C][N][=O][C][N][Ring1][=N][C][=Branch1][C][=O][C][=N][C][=C][S][Ring1][Branch1] |
Cc1cnc([C@H](O)C[C@@H]2CNCC2(C)C)n1C | 2,301,647,373 | [C][C][=C][N][=C][Branch1][P][C@H1][Branch1][C][O][C][C@@H1][C][N][C][C][Ring1][Branch1][Branch1][C][C][C][N][Ring1][#C][C] |
CC(C)(C)OC(=O)N1CCN([C@@H]2CCCN(C(=O)Cc3cn4ccccc4n3)C2)C(=O)C1 | 777,202,962 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#C][C@@H1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][Ring2][Ring1][C][C][=Branch1][C][=O][C][Ring2][Ring1][=Branch2] |
O=C1CN(C(=O)c2ccc(CNC(=O)[C@@H]3CC(c4c(F)cccc4F)=NO3)cc2)CCN1 | 736,003,730 | [O][=C][C][N][Branch2][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C@@H1][C][C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=N][O][Ring1][=N][C][=C][Ring2][Ring1][#Branch1][C][C][N][Ring2][Ring1][#C] |
C=CCCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCc2nc(O)c(C#N)cc2C1 | 1,749,391,948 | [C][=C][C][C][C][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][C][C][C][=N][C][Branch1][C][O][=C][Branch1][Ring1][C][#N][C][=C][Ring1][=Branch2][C][Ring1][=N] |
CO[C@]12CCC[C@]1(CNC[C@H]1C[C@@H]1F)CCO2 | 2,014,704,793 | [C][O][C@][C][C][C][C@][Ring1][Branch1][Branch1][#Branch2][C][N][C][C@H1][C][C@@H1][Ring1][Ring1][F][C][C][O][Ring1][#C] |
Cc1cc(C(=O)N(C)C2CN(C(=O)CCNC(N)=O)C2)n(C)n1 | 1,432,367,620 | [C][C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][N][C][Branch1][C][N][=O][C][Ring1][N][N][Branch1][C][C][N][=Ring2][Ring1][=Branch1] |
CC(C)C1(CNC[C@@]23CNC[C@H]2C3)CC1 | 693,278,467 | [C][C][Branch1][C][C][C][Branch1][=C][C][N][C][C@@][C][N][C][C@H1][Ring1][Branch1][C][Ring1][=Branch1][C][C][Ring1][N] |
COc1ccccc1C(=O)NC[C@@H](c1ccccc1)c1ccc(C)cc1 | 1,890,575,421 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] |
O=C(NC[C@H](CO)NC[C@@H](O)C1CCCCC1)c1cnon1 | 1,403,711,377 | [O][=C][Branch2][Ring1][=Branch1][N][C][C@H1][Branch1][Ring1][C][O][N][C][C@@H1][Branch1][C][O][C][C][C][C][C][C][Ring1][=Branch1][C][C][=N][O][N][=Ring1][Branch1] |
CC[C@@H](C)NC(=O)N1CC(F)(F)C[C@@H]1CO | 1,976,215,138 | [C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][C][C@@H1][Ring1][#Branch1][C][O] |
COCCC(=O)N1CCC([C@@H](C)NC(=O)C(C)(C)C(C)(C)C)CC1 | 1,449,955,238 | [C][O][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch2][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][C] |