smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CCn1ncc(Br)c1NC1CNC1 | 1,954,631,699 | [C][C][N][N][=C][C][Branch1][C][Br][=C][Ring1][=Branch1][N][C][C][N][C][Ring1][Ring2] |
c1nc2c(c(NC3CNC3)n1)CCCCC2 | 87,311,684 | [C][=N][C][=C][Branch1][=C][C][Branch1][Branch2][N][C][C][N][C][Ring1][Ring2][=N][Ring1][O][C][C][C][C][C][Ring1][=C] |
CCC[C@H](CNC(=O)N(Cc1ccco1)Cc1ccccc1O)OCC | 1,637,273,623 | [C][C][C][C@H1][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][O][C][C] |
CCC[C@H](CN)[C@@H](O)C(=O)CC1CC(OC)C1 | 1,945,777,168 | [C][C][C][C@H1][Branch1][Ring1][C][N][C@@H1][Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][Branch1][Ring1][O][C][C][Ring1][=Branch1] |
CCC/C=C\CCN1CC[C@]2(CCCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C2)C1 | 1,327,529,191 | [C][C][C][/C][=C][\C][C][N][C][C][C@][Branch2][Ring1][Branch2][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C@H1][C][O][C][C@H1][Ring1][Branch1][Ring1][=Branch1][C][Ring1][=C][C][Ring2][Ring1][C] |
CC[C@H](C)[C@H](C)NC(=O)[C@@H]1[C@H]2CC[C@H]1NC2 | 1,978,309,422 | [C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C@H1][C][C][C@H1][Ring1][Branch1][N][C][Ring1][=Branch1] |
O=C(Nc1ccc(CCN2CCSCC2)cc1)N1CCC[C@@H]1Cc1ccccc1Cl | 490,954,075 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][O][C][C][N][C][C][S][C][C][Ring1][=Branch1][C][=C][Ring1][=C][N][C][C][C][C@@H1][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] |
C[C@H](C1CC1)N(Cc1ccccc1)[C@]1(CN)CC[C@H]2CN(C)C[C@H]21 | 1,946,485,115 | [C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Branch1][Ring1][C][N][C][C][C@H1][C][N][Branch1][C][C][C][C@H1][Ring1][=Branch1][Ring1][O] |
CC[C@H](C)C(=O)NNC(=O)c1ccc(-c2ccccc2OC)nc1C | 1,865,760,147 | [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N][=C][Ring1][=C][C] |
CN[C@@H](CN1CCC2(CCCC2)C1)[C@@H](C)OC | 2,019,528,603 | [C][N][C@@H1][Branch1][P][C][N][C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][=Branch2][C@@H1][Branch1][C][C][O][C] |
O=C1NCCCCN(CCC2CC2)CC1(F)F | 1,966,583,433 | [O][=C][N][C][C][C][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring1][C][C][Ring1][=C][Branch1][C][F][F] |
C[C@@H]1[C@@H](CN)CCN1C[C@H]1OC[C@@H]2CCC[C@H]12 | 2,297,985,616 | [C][C@@H1][C@@H1][Branch1][Ring1][C][N][C][C][N][Ring1][#Branch1][C][C@H1][O][C][C@@H1][C][C][C][C@H1][Ring1][Branch2][Ring1][Branch1] |
CCC(=CC(=O)N1CC([C@H](C)NC(=O)c2ncccc2F)C1)CC | 1,571,958,077 | [C][C][C][=Branch2][Ring1][P][=C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][S][C][C] |
CCCCC(=O)N1CC([C@@H](C)NC(=O)[C@](C)(OC)c2ccccc2)C1 | 1,509,464,203 | [C][C][C][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][#Branch2][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1] |
CCCNc1cncc(N[C@@H](C)[C@@H](C)N)n1 | 1,981,936,079 | [C][C][C][N][C][=C][N][=C][C][Branch1][O][N][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][=N][Ring1][N] |
C[C@@H](O)CC(=O)N1CCCc2c(N)cccc21 | 2,018,100,704 | [C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][N][C][C][C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][Ring1][O] |
COC[C@H]1CCCN(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1 | 499,108,786 | [C][O][C][C@H1][C][C][C][N][Branch2][Ring1][P][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Cl][C][Ring2][Ring1][#Branch2] |
CC(C)(C)OC(=O)NCCCN(Cc1ccccc1)C(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12 | 1,618,743,887 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][C][S][C@@][Branch1][C][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch2][Ring1][#Branch1] |
CCN(CC)c1nc2sc(C(=O)N3CCC(C(=O)c4ccc(F)cc4)CC3)cc2s1 | 447,708,723 | [C][C][N][Branch1][Ring1][C][C][C][=N][C][S][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C][=C][C][=Ring2][Ring1][=Branch1][S][Ring2][Ring1][=Branch2] |
CCN1CCc2cc([C@@]3(O)CCN(C(=O)OC(C)(C)C)[C@H]3C3CC3)ccc21 | 2,188,248,452 | [C][C][N][C][C][C][=C][C][Branch2][Ring1][#C][C@@][Branch1][C][O][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Ring1][=N][C][C][C][Ring1][Ring1][=C][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][=Branch2] |
CCCC1(C(=O)N[C@H](C)[C@@H](C)NC(=O)C2(c3cccnc3)CC2)CC1 | 1,380,506,740 | [C][C][C][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][C][Ring2][Ring1][=Branch1] |
CCOC(=O)CC1(S(=O)(=O)NCc2ccc(C(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)CC1 | 1,659,709,403 | [C][C][O][C][=Branch1][C][=O][C][C][Branch2][Ring2][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring1][S][C][C][Ring2][Ring1][Branch2] |
CC(C)C(C)(C)CNC(=O)[C@@]1(CF)CCNC1 | 1,972,217,232 | [C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@][Branch1][Ring1][C][F][C][C][N][C][Ring1][#Branch1] |
Cc1cc(C(=O)N2C[C@@H](C)[C@H](CCNC(=O)[C@H]3C[C@@H]3C)C2)c(C)o1 | 1,384,879,100 | [C][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C@H1][Branch1][=C][C][C][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][C][Ring1][#C][=C][Branch1][C][C][O][Ring2][Ring1][#Branch1] |
CN[C@H](CN(C)[C@H]1C[C@@H]2C[C@@H]2C1)c1ccn(C)n1 | 2,222,647,864 | [C][N][C@H1][Branch1][S][C][N][Branch1][C][C][C@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1] |
Cc1nc(C)c(CNCC2(NC(=O)[C@H]3C[C@@H](C)CO3)CCCCC2)o1 | 1,403,264,385 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=N][C][N][C][C][Branch1][S][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Branch1][C][C][C][O][Ring1][=Branch1][C][C][C][C][C][Ring1][#C][O][Ring2][Ring1][Branch2] |
OCc1ccnc(O[C@H]2C[C@H](n3cccn3)C2)c1 | 2,063,776,773 | [O][C][C][=C][C][=N][C][Branch1][P][O][C@H1][C][C@H1][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][=Branch2][=C][Ring1][S] |
CCNc1ccc(NC(=O)c2cnc(Br)n2CC)cn1 | 1,773,771,395 | [C][C][N][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][Br][N][Ring1][=Branch1][C][C][C][=N][Ring1][P] |
CCc1ccnc(C(=O)N[C@H]2C[C@H](CNCC[C@H]3CCCCO3)C2)c1 | 1,276,983,015 | [C][C][C][=C][C][=N][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][=N][C][N][C][C][C@H1][C][C][C][C][O][Ring1][=Branch1][C][Ring1][=C][=C][Ring2][Ring1][#Branch1] |
CC[C@@H](C)[C@H](NC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)NCc1ccc(C)cc1 | 1,861,070,662 | [C][C][C@@H1][Branch1][C][C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] |
Cc1cc(C)c(NC(=O)CCCN2CCN(C(=O)C(=O)N3CCOCC3)CC2)c(C)c1 | 484,994,883 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][C][C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][S][C][Branch1][C][C][=C][Ring2][Ring1][=C] |
C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(CC2CC2)CC1 | 532,920,221 | [C][C@@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][N][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][Ring1][#Branch2] |
O=C1CCC[C@@H](CNC2CC(CC3CC3)C2)N1 | 2,213,387,603 | [O][=C][C][C][C][C@@H1][Branch1][P][C][N][C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][Branch2][N][Ring1][S] |
CCN[C@H](c1ncccn1)c1ncncc1F | 2,216,184,610 | [C][C][N][C@H1][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=N][C][=N][C][=C][Ring1][=Branch1][F] |
O=C1OCC[C@H]2CN(C(=S)Nc3ccc(F)c(Cl)c3)CCN12 | 494,024,382 | [O][=C][O][C][C][C@H1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][N][Ring2][Ring1][Branch1][Ring1][P] |
CCN(C)CCN1CCC2(CCC[C@@H]2O)CC1 | 1,943,943,510 | [C][C][N][Branch1][C][C][C][C][N][C][C][C][Branch1][Branch2][C][C][C][C@@H1][Ring1][Branch1][O][C][C][Ring1][O] |
C[C@@H](NCC1(O)CC(C)(C)C1)[C@H]1CCCOC1 | 1,949,202,897 | [C][C@@H1][Branch2][Ring1][C][N][C][C][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][C@H1][C][C][C][O][C][Ring1][=Branch1] |
Cc1cnc([C@@H](NN)c2cccc(F)c2F)[nH]1 | 1,944,883,172 | [C][C][=C][N][=C][Branch2][Ring1][C][C@@H1][Branch1][Ring1][N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][NH1][Ring1][S] |
Fc1ccc(F)c(/C=C/[C@@H]2COCCN2)c1 | 129,416,580 | [F][C][=C][C][=C][Branch1][C][F][C][Branch1][O][/C][=C][/C@@H1][C][O][C][C][N][Ring1][=Branch1][=C][Ring1][#C] |
C[C@@H](CC(F)F)C(=O)N[C@H](C)CNC(=O)c1cc2c(s1)CCC2 | 1,415,275,619 | [C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1] |
CC[C@H](N)C(C)=CC1(CS(C)(=O)=O)CC1 | 1,927,897,924 | [C][C][C@H1][Branch1][C][N][C][Branch1][C][C][=C][C][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][Branch2] |
CN(CCCCO)Cc1csc(C(=O)O)n1 | 384,999,760 | [C][N][Branch1][=Branch1][C][C][C][C][O][C][C][=C][S][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=N][Ring1][Branch2] |
CC(C)C[C@H](C)C[C@H](N)[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](C)C[C@H]1C | 1,948,188,961 | [C][C][Branch1][C][C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][N][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][C][C][C@H1][Ring1][=C][C] |
CNC(=O)CN[C@H](CO)CNC(=O)c1cc2ccc(C)cc2[nH]1 | 1,379,453,283 | [C][N][C][=Branch1][C][=O][C][N][C@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] |
COC(=O)[C@@]1(C(=O)C2(C)CC(C)C2)CCCN1 | 2,000,693,799 | [C][O][C][=Branch1][C][=O][C@@][Branch1][P][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][=Branch1][C][C][C][N][Ring1][=N] |
C[C@H]1C[C@@H]1C(=O)N(C)CC(C)(C)CNCCOc1ccc(F)cc1 | 1,282,280,687 | [C][C@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
COCCCCCN1CC[C@@H]2CN(C(=O)c3ccoc3C)C[C@@H]2C1 | 1,489,173,995 | [C][O][C][C][C][C][C][N][C][C][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][C@@H1][Ring1][=N][C][Ring1][P] |
COCCCN[C@@H]1CCC[C@H](NC(=O)c2ccnc(OC(C)C)c2)C1 | 1,317,357,136 | [C][O][C][C][C][N][C@@H1][C][C][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring1] |
O=C(O)[C@]1(C[C@H](O)c2ccccc2Br)CCCCO1 | 2,113,391,221 | [O][=C][Branch1][C][O][C@][Branch1][#C][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][C][C][C][O][Ring1][S] |
CC[C@]1(C)N[C@H](C(C)C)N(C[C@@H](C)F)C1=O | 1,936,197,680 | [C][C][C@][Branch1][C][C][N][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch1][#Branch1][C][C@@H1][Branch1][C][C][F][C][Ring1][=N][=O] |
C[C@@H](N[C@@H](CO)CNC(=O)C1(C)CCCCC1)c1ccccc1F | 1,369,347,223 | [C][C@@H1][Branch2][Ring1][Branch2][N][C@@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
CN(C[C@@H]1CC=CCC1)C(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 | 753,078,008 | [C][N][Branch1][#Branch2][C][C@@H1][C][C][=C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] |
CNC(=O)c1ccc(C(=O)N2C[C@H]3C[C@H](NCC#N)C[C@H]2C3)cn1 | 1,095,040,526 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C@H1][Branch1][Branch1][N][C][C][#N][C][C@H1][Ring1][O][C][Ring1][#Branch2][C][=N][Ring2][Ring1][Ring2] |
CC(C)[C@@H](CN)OC[C@@](C)(O)c1ccccc1 | 1,996,466,981 | [C][C][Branch1][C][C][C@@H1][Branch1][Ring1][C][N][O][C][C@@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COc1cc(CN[C@@H](C)[C@@H](C)NC(=O)c2ccc(Cl)o2)ccn1 | 1,377,758,915 | [C][O][C][=C][C][Branch2][Ring1][#Branch2][C][N][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][O][Ring1][=Branch1][=C][C][=N][Ring2][Ring1][Branch1] |
Cc1occc1CNc1ccccc1CN(C)C(=O)OC(C)(C)C | 321,370,548 | [C][C][O][C][=C][C][=Ring1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CN1C(=O)CO[C@H](C(=O)NCCCC(N)=O)[C@H]1c1cccnc1 | 1,328,653,745 | [C][N][C][=Branch1][C][=O][C][O][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][N][=O][C@H1][Ring1][S][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CC[C@@H](C)CNC[C@H]1CCN(C(=O)Cc2ccc3c(c2)COC3)C1 | 1,376,954,202 | [C][C][C@@H1][Branch1][C][C][C][N][C][C@H1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][C][Ring1][P] |
NCCCCCOC(=O)N1C[C@H]2C[C@H]2C1 | 1,928,038,258 | [N][C][C][C][C][C][O][C][=Branch1][C][=O][N][C][C@H1][C][C@H1][Ring1][Ring1][C][Ring1][=Branch1] |
CC[C@]1(CN2C[C@H](C)N(C)[C@@H](C)C2)CCNC1 | 228,973,043 | [C][C][C@][Branch2][Ring1][Ring1][C][N][C][C@H1][Branch1][C][C][N][Branch1][C][C][C@@H1][Branch1][C][C][C][Ring1][=Branch2][C][C][N][C][Ring1][#C] |
O=C(NCCNS(=O)(=O)c1ccccc1)c1cc2cc(Br)ccc2s1 | 1,125,600,047 | [O][=C][Branch2][Ring1][Ring2][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] |
CN[C@@H](c1ccn(CC(F)F)n1)C1CSC1 | 2,246,245,618 | [C][N][C@@H1][Branch1][S][C][C][=C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][N][=Ring1][=Branch2][C][C][S][C][Ring1][Ring2] |
N[C@H]1C[C@H]2C[C@H]1C[C@H]2N[C@H]1C[C@H](n2cccn2)C1 | 2,046,012,982 | [N][C@H1][C][C@H1][C][C@H1][Ring1][Branch1][C][C@H1][Ring1][Branch1][N][C@H1][C][C@H1][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][=Branch2] |
COCc1noc(CNC[C@@]2(C)C[C@H]2C)n1 | 1,926,315,009 | [C][O][C][C][=N][O][C][Branch1][=N][C][N][C][C@@][Branch1][C][C][C][C@H1][Ring1][Ring2][C][=N][Ring1][=N] |
Cc1ccc(CN[C@@H]2[C@@H]3CCCO[C@@H]32)cc1O | 1,907,530,019 | [C][C][=C][C][=C][Branch1][=C][C][N][C@@H1][C@@H1][C][C][C][O][C@@H1][Ring1][=Branch1][Ring1][#Branch1][C][=C][Ring1][#C][O] |
O=C(Nc1ccccc1OCCc1ccccc1)N1CCC[C@@H]1c1nc2ccccc2s1 | 642,495,620 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@@H1][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] |
Cc1ccccc1Cc1nnc(N2CC[C@@H](C3CCOCC3)C2)n1CCNS(C)(=O)=O | 1,290,159,533 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][=C][Branch2][Ring1][C][N][C][C][C@@H1][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][Ring1][O][N][Ring1][S][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O] |
COc1cc(C(=O)N2CCO[C@@]3(CCN(C(=O)c4cn(C(C)(C)C)nn4)C3)C2)ccc1[N+](=O)[O-] | 1,780,359,547 | [C][O][C][=C][C][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring1][#C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=N][Ring1][=Branch2][C][Ring1][S][C][Ring2][Ring1][Branch1][=C][C][=C][Ring2][Ring1][=N][N+1][=Branch1]... |
ClC1(CO[C@@H]2CO[C@@]3(CCNC3)C2)CCC1 | 1,993,685,302 | [Cl][C][Branch2][Ring1][C][C][O][C@@H1][C][O][C@@][Branch1][#Branch1][C][C][N][C][Ring1][Branch1][C][Ring1][=Branch2][C][C][C][Ring1][#C] |
COCCN(C)CCCn1c(Cc2ccncc2)nnc1N1CCOC2(CCOCC2)C1 | 1,698,027,154 | [C][O][C][C][N][Branch1][C][C][C][C][C][N][C][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][N][N][C][C][O][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][O] |
CC[C@H](NCCS(=O)(=O)c1cccc(Br)c1)c1nnc2n1CCCCC2 | 1,559,995,832 | [C][C][C@H1][Branch2][Ring1][=Branch1][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1] |
CC(C)(C)C1CN(c2nc(=N)[nH]c3[nH]cnc23)C1 | 2,034,065,139 | [C][C][Branch1][C][C][Branch1][C][C][C][C][N][Branch1][P][C][=N][C][=Branch1][C][=N][NH1][C][NH1][C][=N][C][Ring1][#Branch2][=Ring1][Branch1][C][Ring1][=C] |
CCC(CC)CC(=O)N[C@@H]1CCCC[C@H]1CNC(=O)CSC | 1,453,007,966 | [C][C][C][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][S][C] |
CCn1cnc(Cl)c1CNC[C@H]1CN(Cc2ccccc2)CCO1 | 1,364,551,882 | [C][C][N][C][=N][C][Branch1][C][Cl][=C][Ring1][=Branch1][C][N][C][C@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][=N] |
Cc1cccnc1CCO[C@H]1CNCC12CC2 | 1,944,718,345 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][O][C@H1][C][N][C][C][Ring1][Branch1][C][C][Ring1][Ring1] |
C[C@@H](Br)C[C@H]1COCCN1Cc1nnc(C2CC2)s1 | 2,129,974,451 | [C][C@@H1][Branch1][C][Br][C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2] |
Cc1ccc(Cn2nccc2NC(=O)C(=O)NC[C@@H](C)C(C)C)s1 | 178,857,903 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][Branch1][C][C][C][S][Ring2][Ring1][#Branch1] |
CN(C)c1cccc(CCC(=O)N(C)C2CN(CCC3CC3)C2)c1 | 1,407,058,750 | [C][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][=C][Ring2][Ring1][Branch1] |
CCCN1C[C@H](C(=O)N2CC[C@@](C)(CNCC#CCOC)C2)CC1=O | 1,754,707,623 | [C][C][C][N][C][C@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][C][Branch1][=Branch2][C][N][C][C][#C][C][O][C][C][Ring1][=C][C][C][Ring2][Ring1][Branch1][=O] |
Cc1cnc(C(=O)N2CCC[C@@H]2CN(C)C(=O)[C@@H](C)C2CC2)cc1C | 1,423,736,125 | [C][C][=C][N][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch1][C] |
CC[C@@H]1CC[C@](CN)([C@@]2(O)CNC(C)(C)C2)C1 | 1,949,593,153 | [C][C][C@@H1][C][C][C@][Branch1][Ring1][C][N][Branch1][P][C@@][Branch1][C][O][C][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][C][Ring1][#C] |
FCCCCN1CCCN[C@H](C2CC2)C1 | 389,325,514 | [F][C][C][C][C][N][C][C][C][N][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][#Branch2] |
NCC1CC(F)(CN=c2ccnc(Cl)[nH]2)C1 | 1,981,285,425 | [N][C][C][C][C][Branch1][C][F][Branch1][=C][C][N][=C][C][=C][N][=C][Branch1][C][Cl][NH1][Ring1][#Branch1][C][Ring1][=C] |
CC(C)(CN1C[C@H]2C[C@H]1CO2)[C@@H]1CCCCN1 | 2,300,695,528 | [C][C][Branch1][C][C][Branch1][=N][C][N][C][C@H1][C][C@H1][Ring1][Branch1][C][O][Ring1][Branch1][C@@H1][C][C][C][C][N][Ring1][=Branch1] |
C[C@@]1(C#N)CCCN(CN2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)C1 | 840,045,523 | [C][C@@][Branch1][Ring1][C][#N][C][C][C][N][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C@H1][C@H1][C][=C][C@@H1][Branch1][Branch1][C][C][Ring1][=Branch1][C@H1][Ring1][Branch2][C][Ring1][N][=O][C][Ring2][Ring1][=Branch1] |
O=C(CCOCC(F)(F)F)OCc1cncn1Cc1ccccc1 | 782,698,625 | [O][=C][Branch1][=N][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F][O][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
O=C(CCC(F)F)NCCCNC(=O)C1(c2cccc(F)c2)CC1 | 1,687,092,496 | [O][=C][Branch1][Branch2][C][C][C][Branch1][C][F][F][N][C][C][C][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][#Branch2] |
Cc1cc(C(=O)NC/C=C/CNCCNS(C)(=O)=O)n[nH]1 | 1,568,822,799 | [C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][/C][=C][/C][N][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][=N][NH1][Ring2][Ring1][Ring2] |
CC(C)[C@H]1NCC[C@H]1N[C@H](C)C1CCN(C(=O)OC(C)(C)C)CC1 | 2,217,313,222 | [C][C][Branch1][C][C][C@H1][N][C][C][C@H1][Ring1][Branch1][N][C@H1][Branch1][C][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N] |
CCN(CCNC(=O)CC(C)(C)CC)C(=O)c1cnc(O)cc1C | 1,431,630,985 | [C][C][N][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C] |
COCC1(C(=O)N2CC[C@]2(C)[C@H](C)N)CCC1 | 1,999,859,286 | [C][O][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C@][Ring1][Ring2][Branch1][C][C][C@H1][Branch1][C][C][N][C][C][C][Ring1][=C] |
Cc1cc(N)cnc1OC[C@@H]1CCc2nccn21 | 2,326,815,469 | [C][C][=C][C][Branch1][C][N][=C][N][=C][Ring1][#Branch1][O][C][C@@H1][C][C][C][=N][C][=C][N][Ring1][Branch1][Ring1][Branch2] |
CC(C)c1cccc(CN2CC[C@@H](CCNC(=O)[C@@H]3CCOC3)C2)n1 | 1,443,207,439 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][C][C@@H1][Branch1][#C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][O][C][Ring1][Branch1][C][Ring1][#C][=N][Ring2][Ring1][=Branch1] |
CC(C)(C)CCN1CC(CCO)(NC(=O)CSCC#N)C1 | 1,755,330,220 | [C][C][Branch1][C][C][Branch1][C][C][C][C][N][C][C][Branch1][Ring2][C][C][O][Branch1][O][N][C][=Branch1][C][=O][C][S][C][C][#N][C][Ring1][#C] |
CC(C)(C)OC(=O)N[C@H](CC[C@@H](O)C[C@@H]1C=CCC1)c1ccccc1 | 2,035,600,090 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@H1][Branch1][#C][C][C][C@@H1][Branch1][C][O][C][C@@H1][C][=C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(C)(C)NC(=O)[C@H]1CNC2(CCC2)C1 | 1,957,540,981 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][Branch2] |
C[C@H]1C[C@@H]1Cn1ccc2cc[nH]c(=O)c21 | 230,099,588 | [C][C@H1][C][C@@H1][Ring1][Ring1][C][N][C][=C][C][C][=C][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1][Ring1][#Branch2] |
CC1(C)CCC=C[C@H]1NC[C@@H]1CCNC1 | 1,974,634,492 | [C][C][Branch1][C][C][C][C][C][=C][C@H1][Ring1][#Branch1][N][C][C@@H1][C][C][N][C][Ring1][Branch1] |
Cc1oc(Br)cc1C(=O)NC[C@H]1C[C@@H]2CC[C@H](C1)N2 | 1,964,389,360 | [C][C][O][C][Branch1][C][Br][=C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1] |
Cn1ncc(C(=O)O)c1CNc1cc(F)c(Br)cc1F | 232,166,798 | [C][N][N][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][Branch2][C][N][C][=C][C][Branch1][C][F][=C][Branch1][C][Br][C][=C][Ring1][Branch2][F] |