smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CCN(CCOC)[C@@H]1CCCC[C@H]1O | 226,242,456 | [C][C][N][Branch1][Branch1][C][C][O][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][O] |
CCSCCCN1CC[C@H](C(=O)O)[C@@H]2C[C@H]21 | 1,903,001,979 | [C][C][S][C][C][C][N][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][C][C@H1][Ring1][Ring1][Ring1][#Branch2] |
CON(C)Cc1ccc(CC(=N)N)cc1 | 1,928,674,186 | [C][O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=N][N][C][=C][Ring1][#Branch2] |
N[C@@H](CCN1C[C@H]2CCC[C@@H]2C1)C1CC1 | 130,133,721 | [N][C@@H1][Branch1][#C][C][C][N][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][Branch2][C][C][C][Ring1][Ring1] |
CC[C@@H]1CCO[C@@H]1C(=O)NCCC[C@H](C)NC(=O)C1C=CC=CC=C1 | 1,679,338,262 | [C][C][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][#Branch1] |
CO[C@H](C)[C@](C)(N[C@H](C)C1CC(C)C1)C(=O)O | 2,305,910,047 | [C][O][C@H1][Branch1][C][C][C@][Branch1][C][C][Branch1][#C][N][C@H1][Branch1][C][C][C][C][C][Branch1][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O] |
CO[C@H](CCN)[C@H](O)c1ccc(F)cc1C | 696,776,106 | [C][O][C@H1][Branch1][Ring2][C][C][N][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C] |
CN=c1[nH]ccc(=N[C@H]2CCCC3(CCC3)C2)[nH]1 | 1,970,505,633 | [C][N][=C][NH1][C][=C][C][=Branch1][P][=N][C@H1][C][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2][NH1][Ring1][S] |
C[C@@H](NCC[C@@H]1CCCCN1C(=O)C(N)=O)C(=O)NC1CC1 | 1,698,917,172 | [C][C@@H1][Branch2][Ring1][Branch1][N][C][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] |
Cc1ccoc1CNC[C@@H]1CNC[C@H]1F | 1,893,973,195 | [C][C][C][=C][O][C][=Ring1][Branch1][C][N][C][C@@H1][C][N][C][C@H1][Ring1][Branch1][F] |
CN(C[C@@H]1CC[C@@H]2COC[C@H]2O1)C(=O)C1CC1 | 2,306,823,194 | [C][N][Branch1][#C][C][C@@H1][C][C][C@@H1][C][O][C][C@H1][Ring1][Branch1][O][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] |
COCC(=O)NC1(CNC(=O)c2ccn(C(C)C)c2C)CCCCC1 | 1,509,250,989 | [C][O][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2][C][C][C][C][C][C][Ring2][Ring1][Ring1] |
COC(=O)c1cc(S(=O)(=O)N(C)[C@@H](C)C#N)c(F)cc1F | 296,030,665 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][#N][=C][Branch1][C][F][C][=C][Ring1][S][F] |
NC(=O)[C@H]1CCCN(c2ccc(CNC(=O)N[C@@H]3C[C@H]3c3ccc(Cl)c(F)c3)cc2)C1 | 798,089,334 | [N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring2][#Branch1][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1][C][Ring2][Ring1][N] |
CCN1CCN(c2ncnc3c2sc2nc(C)cc(C)c23)CC1 | 41,477,223 | [C][C][N][C][C][N][Branch2][Ring1][#Branch2][C][=N][C][=N][C][=C][Ring1][=Branch1][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][Ring1][O][C][C][Ring2][Ring1][Branch1] |
Cc1ncoc1CN(C)[C@@H](C)CN(C)C | 1,959,198,099 | [C][C][N][=C][O][C][=Ring1][Branch1][C][N][Branch1][C][C][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C] |
O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)NC(=O)c1cccc([N+](=O)[O-])c1 | 2,616,405 | [O][=C][Branch2][Ring1][N][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2] |
Cc1cc(F)c([C@H](N)Cc2ccc(C)c(Br)c2)c(F)c1 | 2,283,415,788 | [C][C][=C][C][Branch1][C][F][=C][Branch2][Ring1][Ring2][C@H1][Branch1][C][N][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Br][=C][Ring1][Branch2][C][Branch1][C][F][=C][Ring2][Ring1][Ring1] |
Cc1ccnc([C@@H](N)C(C)(C)OC(C)C)n1 | 1,982,167,529 | [C][C][=C][C][=N][C][Branch2][Ring1][C][C@@H1][Branch1][C][N][C][Branch1][C][C][Branch1][C][C][O][C][Branch1][C][C][C][=N][Ring1][#C] |
Cc1cnc([C@@H](O)C[C@@H](C)C(C)(C)N)n1C | 1,901,454,211 | [C][C][=C][N][=C][Branch2][Ring1][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][N][N][Ring1][=C][C] |
COC(=O)CCC(=O)N1CC[C@H](CNC(=O)[C@H](N)c2ccccn2)[C@@H]1c1cccnc1 | 1,807,161,043 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C@@H1][Ring1][P][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CCOc1cc(C(=O)Nc2c(C)cccc2OC(F)F)ccc1C | 113,042,367 | [C][C][O][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][O][C][Branch1][C][F][F][=C][C][=C][Ring2][Ring1][Ring2][C] |
Cc1nccn1CCCC(=O)N(C)C[C@H](C)NCC1CC(C)(C)C1 | 1,423,137,453 | [C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Branch1][C][C][N][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch1] |
CC(C)(C)OC(=O)NCCC(=O)Nc1ccc(NC(=O)CNC(=O)OC(C)(C)C)cc1 | 219,070,394 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][C] |
COc1cnc([C@H](F)[C@H]2CCNC2(C)C)cn1 | 2,021,520,854 | [C][O][C][=C][N][=C][Branch1][S][C@H1][Branch1][C][F][C@H1][C][C][N][C][Ring1][Branch1][Branch1][C][C][C][C][=N][Ring1][#C] |
Cc1nn(C)c(C)c1CN[C@@H]1[C@@H](C)[C@H]1C | 1,875,776,264 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][C@@H1][C@@H1][Branch1][C][C][C@H1][Ring1][Ring2][C] |
CC[C@@H](CNC(=O)N1[C@H]2CC[C@H]1[C@@H](CO)C2)Oc1ccccc1C | 290,944,715 | [C][C][C@@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Ring1][Branch1][C@@H1][Branch1][Ring1][C][O][C][Ring1][Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C] |
COc1ccc(C)cc1NC[C@]1(C)CCNC1=O | 698,289,851 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][C@][Branch1][C][C][C][C][N][C][Ring1][=Branch1][=O] |
CCN1CCN(CCCNC(=O)C(=O)Nc2ccc3nc(-c4ccccn4)oc3c2)CC1 | 539,595,223 | [C][C][N][C][C][N][Branch2][Ring2][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][O][C][Ring1][O][=C][Ring1][#C][C][C][Ring2][Ring1][=C] |
O[C@@]1(C(F)(F)F)C[C@H]2C[C@H]1CN2 | 100,646,115 | [O][C@@][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C@H1][C][C@H1][Ring1][=Branch2][C][N][Ring1][Branch1] |
CCc1ccnc(N[C@H](C(N)=O)[C@H](C)CC)c1 | 2,253,329,106 | [C][C][C][=C][C][=N][C][Branch1][S][N][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C@H1][Branch1][C][C][C][C][=C][Ring1][#C] |
COCCO[C@H](C)c1nnc(N2CCCC[C@H](C)C2)n1Cc1ccc2c(c1)OCCO2 | 1,749,983,439 | [C][O][C][C][O][C@H1][Branch1][C][C][C][=N][N][=C][Branch1][=N][N][C][C][C][C][C@H1][Branch1][C][C][C][Ring1][Branch2][N][Ring1][=N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] |
CCCC1(C(=O)N(C)C[C@@H]2CCCN(C(=O)c3cnco3)C2)CC1 | 1,397,090,092 | [C][C][C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][O][Ring1][Branch1][C][Ring1][=N][C][C][Ring2][Ring1][Branch1] |
CNC(=O)CCN(C)c1nnc(-c2ccc3c(c2)OCO3)n1CCC(=O)N1CCCCC1 | 1,554,471,055 | [C][N][C][=Branch1][C][=O][C][C][N][Branch1][C][C][C][=N][N][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][Ring1][=C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] |
C[C@@H]1CCC[C@H](CN[C@@H]2COC[C@H]2C2CC2)O1 | 2,214,304,327 | [C][C@@H1][C][C][C][C@H1][Branch1][#C][C][N][C@@H1][C][O][C][C@H1][Ring1][Branch1][C][C][C][Ring1][Ring1][O][Ring1][S] |
Cc1ccc(-c2nc(C)c([C@H](C)NC(=O)N3CCO[C@H](c4ccccc4F)C3)s2)cc1 | 303,292,335 | [C][C][=C][C][=C][Branch2][Ring2][O][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=N][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=N][S][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C] |
CO[C@@H](CN(C)CCO)C1CCCCC1 | 659,834,336 | [C][O][C@@H1][Branch1][=Branch2][C][N][Branch1][C][C][C][C][O][C][C][C][C][C][C][Ring1][=Branch1] |
C[C@H](CCNC(=O)[C@H]1CCCNCC1)C1CC1 | 1,944,558,695 | [C][C@H1][Branch1][P][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][C][C][Ring1][#Branch1][C][C][C][Ring1][Ring1] |
CC[C@H](C)C(=O)N1C[C@@H](COC(=O)CSc2ccccc2)CC1=O | 1,856,619,862 | [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][P][C][O][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][=O] |
CC1(N)CC(N[C@H]2C[C@H]3C[C@H]2C[C@@]3(C)O)C1 | 1,984,042,089 | [C][C][Branch1][C][N][C][C][Branch1][P][N][C@H1][C][C@H1][C][C@H1][Ring1][Branch1][C][C@@][Ring1][Branch1][Branch1][C][C][O][C][Ring1][#C] |
N[C@H](CCN1CCS[C@@H](CO)C1)c1c(Cl)cccc1Cl | 720,050,691 | [N][C@H1][Branch1][#C][C][C][N][C][C][S][C@@H1][Branch1][Ring1][C][O][C][Ring1][Branch2][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] |
C[C@H](O)CCCNC[C@H]1CCCN1C(=O)c1nccc2ccsc12 | 1,319,080,675 | [C][C@H1][Branch1][C][O][C][C][C][N][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=N][C][=C][C][C][=C][S][C][Ring1][=Branch2][=Ring1][Branch1] |
CC1(C)OC[C@H](N)[C@H]1NC[C@@H]1CCCN(S(C)(=O)=O)C1 | 2,201,660,967 | [C][C][Branch1][C][C][O][C][C@H1][Branch1][C][N][C@H1][Ring1][#Branch1][N][C][C@@H1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2] |
Cn1cc(C[C@H]2CCN(C(=O)c3cc(Br)cnc3Br)C2)cn1 | 1,532,400,961 | [C][N][C][=C][Branch2][Ring1][O][C][C@H1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][Br][C][Ring1][#C][C][=N][Ring2][Ring1][Branch1] |
O=C(C=C1CCC1)NC[C@@H]1CCCN1Cc1ccc2c(c1)OCCO2 | 1,493,091,170 | [O][=C][Branch1][Branch2][C][=C][C][C][C][Ring1][Ring2][N][C][C@@H1][C][C][C][N][Ring1][Branch1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] |
C[C@@H](CN1CCCCCC1)NC(=O)Nc1ccc2c(c1)OCCO2 | 185,492,585 | [C][C@@H1][Branch1][O][C][N][C][C][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] |
CC1=C(C)C[C@@H](C(=O)N2CCNC(=O)[C@@H]2c2ccc(I)cc2)CC1 | 1,134,467,906 | [C][C][=C][Branch1][C][C][C][C@@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch1] |
CC1(Cn2cncc2-c2ccncc2)CNC1 | 2,002,970,584 | [C][C][Branch1][P][C][N][C][=N][C][=C][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][N][C][Ring1][S] |
CC(C)COCCN[C@@H](C)[C@H]1CCN(C(=O)c2coc(C3CC3)n2)C1 | 1,501,075,115 | [C][C][Branch1][C][C][C][O][C][C][N][C@@H1][Branch1][C][C][C@H1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][Ring1][#C] |
C[C@H](C[C@H]1CCOC1)NC(=O)C(=O)N(CCO)Cc1cc(Br)ccc1F | 673,216,141 | [C][C@H1][Branch1][=Branch2][C][C@H1][C][C][O][C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F] |
C[C@@H]1CCCN(C(=O)COC(=O)c2ccc3c(c2)OC(C)(C)C3)C1 | 1,433,468,003 | [C][C@@H1][C][C][C][N][Branch2][Ring1][S][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][C][Ring2][Ring1][#Branch1] |
CC(C)OCCn1c(Cc2ccc(F)cc2)nnc1N1C[C@@H](C)OC2(CCOCC2)C1 | 1,541,762,760 | [C][C][Branch1][C][C][O][C][C][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][N][=C][Ring1][=N][N][C][C@@H1][Branch1][C][C][O][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N] |
O=C(Nc1ccccc1F)[C@H]1CSCN1C(=O)CCNS(=O)(=O)c1cccnc1 | 521,864,306 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C@H1][C][S][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CC(C)(C)[C@H]1CCc2nc(C(=O)N[C@H]3CCNC(=O)CC3)sc2C1 | 1,773,618,571 | [C][C][Branch1][C][C][Branch1][C][C][C@H1][C][C][C][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@H1][C][C][N][C][=Branch1][C][=O][C][C][Ring1][Branch2][S][C][=Ring1][S][C][Ring2][Ring1][Ring2] |
CCOCCNCCC1CCN(C(=O)[C@H]2CNC(=O)N2)CC1 | 1,714,281,303 | [C][C][O][C][C][N][C][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@H1][C][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][Ring1][=C] |
Cc1cc(C#N)cc([C@@H](N)C(C)(C)CO)c1 | 393,839,145 | [C][C][=C][C][Branch1][Ring1][C][#N][=C][C][Branch1][=C][C@@H1][Branch1][C][N][C][Branch1][C][C][Branch1][C][C][C][O][=C][Ring1][#C] |
C[C@@H](Oc1ccc(F)cc1)C(=O)N[C@]1(C)CCN(C(=O)C2CCC2)C1 | 1,432,558,464 | [C][C@@H1][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@][Branch1][C][C][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][Ring1][N] |
CCn1cc(CC(=O)NCCCN(C)[C@H](C)c2ccc(F)cc2)cn1 | 1,265,952,655 | [C][C][N][C][=C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][#Branch1] |
CSCCC(=O)N[C@H](C)CN(C)C(=O)c1ccc2c(c1)CCC2 | 1,370,495,500 | [C][S][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] |
CCOC(=O)CN(C)C(=O)CCC(F)F | 619,431,924 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][Branch1][C][F][F] |
COCC(CC[C@@H](O)CC[C@@H](C)CNC(=O)OC(C)(C)C)COC | 2,019,737,946 | [C][O][C][C][Branch2][Ring1][N][C][C][C@@H1][Branch1][C][O][C][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][O][C] |
CC1([C@H](N)C(=O)O[C@H]2C[C@H]3CC[C@H]2C3)CC1 | 2,212,690,748 | [C][C][Branch2][Ring1][Branch1][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][C][Ring1][#C] |
CC(C)=CC(=O)N(C)C1CN(C(=O)c2ccc(F)c(Cl)c2F)C1 | 1,705,318,541 | [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][F][C][Ring1][#C] |
Cc1cccc2c1O[C@H](C(=O)N1CCC[C@@H]1CN(C)C/C=C\Cl)C2 | 1,393,898,033 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][N][Branch1][C][C][C][/C][=C][\Cl][C][Ring2][Ring1][Ring1] |
CCC=C(C)C(=O)N[C@H]1C[C@H](C(=O)O)C1(C)C | 2,017,105,710 | [C][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1][Branch1][C][C][C] |
C[C@@H]1OCCO[C@@H]1C(=O)N1CC[C@@](C)(CNc2ccc(C#N)nn2)C1 | 1,065,506,171 | [C][C@@H1][O][C][C][O][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][C][Branch1][#C][C][N][C][=C][C][=C][Branch1][Ring1][C][#N][N][=N][Ring1][Branch2][C][Ring1][S] |
C[C@@H]1C[C@H](CCN[C@@H]2C[C@@H]3COC[C@@H]32)CO1 | 1,894,284,117 | [C][C@@H1][C][C@H1][Branch1][#C][C][C][N][C@@H1][C][C@@H1][C][O][C][C@@H1][Ring1][Branch1][Ring1][#Branch1][C][O][Ring1][#C] |
NC(=O)c1csc(NC(=O)NCC2(N3CCN(c4ccccc4)CC3)CCOCC2)n1 | 1,665,366,369 | [N][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][C][O][C][C][Ring2][Ring1][C][=N][Ring2][Ring1][N] |
CC[C@H](C(C)C)[C@@H](NN)c1nccn2nccc12 | 2,049,389,825 | [C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C@@H1][Branch1][Ring1][N][N][C][=N][C][=C][N][N][=C][C][=C][Ring1][=Branch2][Ring1][Branch1] |
CNC(=O)CN1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)Cc3ccccc3-4)C2)CC1 | 507,386,056 | [C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring2][Branch2][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][O] |
C[C@@H]1C[C@@H]([C@@H](O)c2cc3ccccc3o2)CCN1C(=O)OC(C)(C)C | 2,027,362,448 | [C][C@@H1][C][C@@H1][Branch2][Ring1][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][N][Ring1][P][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
Cc1cn(C)nc1[C@@H](N)[C@@]12[C@H]3CC[C@@H](C[C@H]31)[C@H]2NC(=O)OC(C)(C)C | 2,261,333,840 | [C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C@@H1][Branch1][C][N][C@@][C@H1][C][C][C@@H1][Branch1][#Branch1][C][C@H1][Ring1][=Branch1][Ring1][#Branch1][C@H1][Ring1][Branch2][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CO[C@@H](CNCC1(C)CC(C)(C)C1)C1CNC1 | 2,004,779,292 | [C][O][C@@H1][Branch2][Ring1][Ring1][C][N][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][C][C][N][C][Ring1][Ring2] |
NS(=O)(=O)C[C@H]1CCN(C(=O)Nc2cc(Cl)ccc2SCC(F)(F)F)C1 | 1,310,334,231 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][S][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Branch1] |
COCCNC(=O)[C@H](C#N)C(=O)COC[C@H](C)c1ccccc1 | 845,440,354 | [C][O][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C][O][C][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CNCc1ccc(OC)nc1N1CC2CC1C2 | 2,217,077,127 | [C][N][C][C][=C][C][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2][N][C][C][C][C][Ring1][Branch1][C][Ring1][Ring2] |
Cc1c(CN2C(=O)[C@H]3CCC[C@H]32)cnn1C | 687,808,587 | [C][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][Branch2][C][=N][N][Ring1][=C][C] |
CCN[C@@H]1CN(CCC[C@@H](C)O)C2(CCC2)C1 | 2,300,959,389 | [C][C][N][C@@H1][C][N][Branch1][=Branch2][C][C][C][C@@H1][Branch1][C][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=C] |
C[C@@H]1[C@@H](O)CCN1C[C@@H]1CCCCCO1 | 1,914,404,164 | [C][C@@H1][C@@H1][Branch1][C][O][C][C][N][Ring1][=Branch1][C][C@@H1][C][C][C][C][C][O][Ring1][#Branch1] |
COc1ccc(-c2nnc(N3CCCC3)n2C[C@@H](C)NC(=O)OC(C)(C)C)cc1OC | 1,554,860,447 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][=N][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][Ring1][#Branch2][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][O][O][C] |
CC(C)N(CCN(C)C(=O)[C@@H]1CCCC[C@H]1C)C(=O)c1cncnc1 | 1,452,021,549 | [C][C][Branch1][C][C][N][Branch2][Ring1][Ring2][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][N][=C][N][=C][Ring1][=Branch1] |
COC(=O)[C@]1(c2ccccc2OC)CCO1 | 260,080,844 | [C][O][C][=Branch1][C][=O][C@][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][N] |
C[S@@](=O)CCN1CCc2c(cccc2NC(=O)OC(C)(C)C)C1 | 1,365,343,589 | [C][S@@][=Branch1][C][=O][C][C][N][C][C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][C] |
CCC(CC)C(=O)N1CC[C@H](NC(=O)C[C@@H](C)n2cccn2)[C@H]1CC | 1,385,037,961 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][N][C][=C][C][=N][Ring1][Branch1][C@H1][Ring1][S][C][C] |
C[C@@H]1[C@@H](C[C@@]2(O)CCC[C@@H](N)C2)C1(F)F | 1,931,586,368 | [C][C@@H1][C@@H1][Branch1][S][C][C@@][Branch1][C][O][C][C][C][C@@H1][Branch1][C][N][C][Ring1][Branch2][C][Ring1][N][Branch1][C][F][F] |
CCCC1(O[C@@](C)(C(=O)O)c2ccc(Br)o2)COC1 | 2,272,925,488 | [C][C][C][C][Branch2][Ring1][#Branch1][O][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1][C][O][C][Ring1][S] |
COc1cc([C@@H](C)N[C@@H](C(N)=O)c2ccc(C#N)cc2)ccn1 | 347,668,020 | [C][O][C][=C][C][Branch2][Ring1][#Branch2][C@@H1][Branch1][C][C][N][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][C][=N][Ring2][Ring1][Branch1] |
COc1ccc(S(=O)(=O)NCCc2ccsc2)c(C)c1F | 181,636,304 | [C][O][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=C][S][C][=Ring1][Branch1][C][Branch1][C][C][=C][Ring2][Ring1][C][F] |
C1CC(N[C@@H]2COC[C@@H]2CC2CC2)CCO1 | 1,967,435,603 | [C][C][C][Branch1][#C][N][C@@H1][C][O][C][C@@H1][Ring1][Branch1][C][C][C][C][Ring1][Ring1][C][C][O][Ring1][S] |
Cc1cc(Cn2cc(N)c(O)n2)ccc1O | 2,070,722,076 | [C][C][=C][C][Branch1][#C][C][N][C][=C][Branch1][C][N][C][Branch1][C][O][=N][Ring1][#Branch1][=C][C][=C][Ring1][=C][O] |
CC(C)c1ccccc1CNC[C@@H](C)NC(=O)C[C@@H]1CCN(C)C1 | 1,445,477,839 | [C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C@@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1] |
Cn1c(=C(C#N)C(=O)[C@@H]2CCOC2)sc(=Cc2ccsc2)c1=O | 489,022,031 | [C][N][C][=Branch1][P][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C@@H1][C][C][O][C][Ring1][Branch1][S][C][=Branch1][=Branch2][=C][C][C][=C][S][C][=Ring1][Branch1][C][Ring2][Ring1][Branch1][=O] |
CC[C@@H](NC)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCc3ccc(F)c(F)c3)C2)C1 | 1,835,904,924 | [C][C][C@@H1][Branch1][Ring1][N][C][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring1][P][C][O][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring2][Ring1][Ring1][C][Ring2][Ring1][Branch2] |
CC(C)(C)OC(=O)N1CC[C@@H]([C@@H](O)c2ncncc2F)C(F)(F)C1 | 2,216,182,202 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=C][C@@H1][Branch1][C][O][C][=N][C][=N][C][=C][Ring1][=Branch1][F][C][Branch1][C][F][Branch1][C][F][C][Ring1][P] |
C1=C[C@@H](CN2CCC[C@@H](n3cccn3)C2)NCC1 | 2,062,077,906 | [C][=C][C@@H1][Branch2][Ring1][Ring1][C][N][C][C][C][C@@H1][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][O][N][C][C][Ring2][Ring1][C] |
CS(=O)(=O)N[C@@H]1CCCN(C(=O)[C@@H]2C[C@H]3CC[C@H]2N3)C1 | 250,934,819 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][N][Ring1][Branch1][C][Ring1][#C] |
Cc1cc(NNC(=O)c2cccc(C)c2NC(=O)c2ccccc2F)ncn1 | 734,255,256 | [C][C][=C][C][Branch2][Ring1][S][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][C][=N][Ring2][Ring1][O] |
Cc1nc([C@H](N)C2(C)CSC2)n2c1CCC2 | 1,983,999,519 | [C][C][N][=C][Branch1][=C][C@H1][Branch1][C][N][C][Branch1][C][C][C][S][C][Ring1][Branch1][N][C][=Ring1][N][C][C][C][Ring1][Branch1] |
CN=c1[nH]ccc(N[C@H]2CC[C@@H](N)CC2)c1C | 2,005,717,979 | [C][N][=C][NH1][C][=C][C][Branch1][=N][N][C@H1][C][C][C@@H1][Branch1][C][N][C][C][Ring1][#Branch1][=C][Ring1][=C][C] |
O=C(CN1CCC[C@H](n2ccnc2)C1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 | 676,479,361 | [O][=C][Branch2][Ring1][Ring1][C][N][C][C][C][C@H1][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][O][N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][S] |