smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
C[C@H]1C[C@@H](C(=O)N(Cc2ccc(C(N)=O)cc2F)C2CC2)CCN1C(=O)OC(C)(C)C | 816,808,836 | [C][C@H1][C][C@@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][F][C][C][C][Ring1][Ring1][C][C][N][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
O=C(c1ccc2c(c1)COC2)N1CCO[C@@]2(CCN(C(=O)c3ccc4nncn4c3)C2)C1 | 1,778,596,527 | [O][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][N][C][C][O][C@@][Branch2][Ring1][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][C][Ring1][S][C][Ring2][Ring1][Branch1] |
CNC[C@@]1(CCCO)CCO[C@@H](C)C1 | 1,955,706,956 | [C][N][C][C@@][Branch1][Branch1][C][C][C][O][C][C][O][C@@H1][Branch1][C][C][C][Ring1][O] |
COCC[C@H](C)[C@]1(CN)CCO[C@@H]1C1CC1 | 162,999,681 | [C][O][C][C][C@H1][Branch1][C][C][C@][Branch1][Ring1][C][N][C][C][O][C@@H1][Ring1][#Branch1][C][C][C][Ring1][Ring1] |
CO[C@@H]1COCC[C@@H]1CNC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(C(C)C)cc1 | 1,450,154,342 | [C][O][C@@H1][C][O][C][C][C@@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Branch1][C][O][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2] |
C[C@H](C(=O)NCc1ccc(C(F)F)cc1)n1nnnc1C(C)(C)C | 274,294,624 | [C][C@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][C][=C][Ring1][=Branch2][N][N][=N][N][=C][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C] |
CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCN(C(=O)CCc3ccccc3)C2)CC1 | 1,622,976,830 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][C][Ring2][Ring1][=Branch2] |
CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](CN(C)C)c2ccc(Cl)c(Cl)c2)c1 | 1,642,323,462 | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring2][Ring1][=Branch1] |
COc1ccccc1-c1csc([C@@H]2CCCN(C(=O)c3ncccc3OC(C)C)C2)n1 | 470,401,865 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][C][Branch2][Ring1][#C][C@@H1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C][C][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch1] |
CS(=O)(=O)N1CCCc2cc(C(=O)COC(=O)c3cncc(-n4ccnn4)c3)ccc21 | 801,886,742 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][=C][Ring1][O][=C][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][O] |
CC(=O)N1CCN(c2nnc(CN3CCCC3=O)n2Cc2ccc(OC(F)F)cc2)CC1 | 1,741,053,967 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][Ring2][C][=N][N][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][N][Ring1][N][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][=N] |
CN(C)S(=O)(=O)CC(=O)[C@H]1CCCN1C1CCNCC1 | 2,145,788,726 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][C][C][C][N][C][C][Ring1][=Branch1] |
COc1cc(C(=O)NCC(=O)N[C@H]2[C@@H]3CN(Cc4ccccc4)C[C@@H]32)cc(OC)c1OC | 1,159,188,723 | [C][O][C][=C][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@H1][C@@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][N][Ring1][=N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N][O][C] |
C[C@H](O)CNC[C@H]1CCCN(C(=O)c2ccccc2C2(C)CC2)C1 | 1,390,118,067 | [C][C@H1][Branch1][C][O][C][N][C][C@H1][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][Ring1][Ring2][C][Ring2][Ring1][C] |
Cc1cc(C(=O)N2CC[C@@H](CNC(=O)CCc3ccc(O)nn3)[C@@H]2c2cccnc2)no1 | 1,812,324,907 | [C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][O][N][=N][Ring1][#Branch1][C@@H1][Ring2][Ring1][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring2][Ring1][#C] |
O=C(N[C@@H]1CCc2nc(-c3ccccc3)ncc2C1)c1cn(Cc2cccc(F)c2)nn1 | 675,226,200 | [O][=C][Branch2][Ring1][#Branch2][N][C@@H1][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][Ring1][S][C][=C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=N][Ring1][=N] |
O=C(c1ccnc(Br)c1)N1CCC[C@]2(CCCOC2)C1 | 758,263,792 | [O][=C][Branch1][N][C][=C][C][=N][C][Branch1][C][Br][=C][Ring1][#Branch1][N][C][C][C][C@][Branch1][Branch2][C][C][C][O][C][Ring1][=Branch1][C][Ring1][O] |
Cc1cnc2c(C(=O)Nc3nc4c(s3)C[C@@H](NC(=O)c3cn(C)cn3)CC4)cnn2c1 | 1,819,087,056 | [C][C][C][=N][C][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1][C][C][Ring1][S][C][=N][N][Ring2][Ring1][#Branch2][C][=Ring2][Ring1][=C] |
COc1ccccc1NC(=O)[C@@H]1CCCN(C(=O)NC[C@@H]2CCCN2CC(F)(F)F)C1 | 1,255,123,909 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Ring2] |
CN1C[C@@H]2CCC[C@H](C1)N2Cc1cncn1C | 2,213,897,579 | [C][N][C][C@@H1][C][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][N][Ring1][#Branch1][C][C][=C][N][=C][N][Ring1][Branch1][C] |
C[C@@H](OCCN1CCCc2ccccc21)C(=O)O | 381,057,413 | [C][C@@H1][Branch2][Ring1][C][O][C][C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=Branch1][C][=O][O] |
Cc1c(C(=O)N[C@H]2CC[C@@H](CN=c3cc[nH]c(C#N)n3)C2)nnn1C | 1,069,452,860 | [C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Branch1][#C][C][N][=C][C][=C][NH1][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][C][Ring1][#C][N][=N][N][Ring2][Ring1][#Branch1][C] |
O=C(CCn1ccnn1)NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1ccc(O)c(F)c1)C2 | 1,782,566,470 | [O][=C][Branch1][#Branch2][C][C][N][C][=C][N][=N][Ring1][Branch1][N][C][C@@][C][C][C][O][C@@H1][Ring1][=Branch1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring2][Ring1][Ring2] |
Cc1csc(SCc2ccccc2C(=O)NC[C@@H](O)CNC(=O)OC(C)(C)C)n1 | 1,158,497,254 | [C][C][=C][S][C][Branch2][Ring2][Ring2][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][N] |
CCNC(=O)CC(=O)N[C@H](C)CNC(=O)c1cnc(O)cc1C | 1,721,914,371 | [C][C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C] |
CCc1oncc1C(=O)NCCCN(C)C(=O)c1ccoc1C(C)C | 1,743,468,314 | [C][C][C][O][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][Branch1][C][C][C] |
CN(C[C@H]1CCN(S(C)(=O)=O)C1)[C@H]1CCS(=O)(=O)C1 | 1,966,126,917 | [C][N][Branch2][Ring1][Ring1][C][C@H1][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][=Branch2][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] |
Cc1cccc(C)c1N1C[C@H](C(=O)NC2Cc3ccccc3C2)CC1=O | 1,850,155,796 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][C@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][C][Ring1][P][=O] |
CN(C[C@@H]1CC1(F)F)C[C@@]12CC[C@H]1CCN2 | 1,938,857,210 | [C][N][Branch1][O][C][C@@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C][C@@][C][C][C@H1][Ring1][Ring2][C][C][N][Ring1][#Branch1] |
C=CC(C)(C)C(=O)N[C@@H]1CCCN(C(=O)C[C@@H]2CCOC2)C1 | 1,070,577,639 | [C][=C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C@@H1][C][C][O][C][Ring1][Branch1][C][Ring1][=C] |
CC[C@@H](CNC(=O)CCOC)NC(=O)c1cc2cscc2s1 | 1,432,571,007 | [C][C][C@@H1][Branch1][O][C][N][C][=Branch1][C][=O][C][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][C][=C][Ring1][Branch1][S][Ring1][Branch2] |
CN(C(=O)c1ncn(C)n1)[C@@H]1CCCN(c2cnc(C#N)cn2)CC1 | 1,067,597,821 | [C][N][Branch1][#C][C][=Branch1][C][=O][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C@@H1][C][C][C][N][Branch1][=N][C][=C][N][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][C][Ring1][#C] |
CC1(C)C[C@H](CC[C@H](O)CC2OCCO2)CO1 | 1,955,392,830 | [C][C][Branch1][C][C][C][C@H1][Branch1][#C][C][C][C@H1][Branch1][C][O][C][C][O][C][C][O][Ring1][Branch1][C][O][Ring1][S] |
CC1(F)CCC(NCC2(N)CCOCC2)CC1 | 2,302,562,280 | [C][C][Branch1][C][F][C][C][C][Branch1][=C][N][C][C][Branch1][C][N][C][C][O][C][C][Ring1][#Branch1][C][C][Ring1][S] |
CCCn1cc([C@@H](C)NC2CC(CNC(=O)OC(C)(C)C)C2)nn1 | 1,940,995,203 | [C][C][C][N][C][=C][Branch2][Ring1][=N][C@@H1][Branch1][C][C][N][C][C][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][N][=N][Ring2][Ring1][Branch1] |
CC[C@H](CO)CN[C@@H](C)[C@H]1CCCCO1 | 1,933,529,382 | [C][C][C@H1][Branch1][Ring1][C][O][C][N][C@@H1][Branch1][C][C][C@H1][C][C][C][C][O][Ring1][=Branch1] |
C[C@H](O)c1ccc(Cn2c(Cc3cccnc3)nnc2N(C)CCS(C)(=O)=O)cc1 | 1,723,972,700 | [C][C@H1][Branch1][C][O][C][=C][C][=C][Branch2][Ring2][C][C][N][C][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][=C][Ring1][N][N][Branch1][C][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][O] |
CCCN[C@H](C1=COCCC1)[C@@H]1OCC[C@@H]1NC(=O)OC(C)(C)C | 703,364,102 | [C][C][C][N][C@H1][Branch1][=Branch2][C][=C][O][C][C][C][Ring1][=Branch1][C@@H1][O][C][C][C@@H1][Ring1][Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
Cc1cc(NC(=O)CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)n(-c2ccccc2F)n1 | 532,771,334 | [C][C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][C][Ring1][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=Ring2][Ring1][=N] |
Cc1nc(CN[C@@H](C)CN(C)C(=O)Cn2ncn(C)c2=O)co1 | 1,379,157,027 | [C][C][=N][C][Branch2][Ring1][N][C][N][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][N][=C][N][Branch1][C][C][C][Ring1][=Branch1][=O][=C][O][Ring2][Ring1][=Branch1] |
CN(C(=O)OC(C)(C)C)[C@@H](CNC[C@H]1CC=CCC1)c1ccccc1 | 2,054,619,902 | [C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][N][C][N][C][C@H1][C][C][=C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1nn[nH]c1C(=O)N1CC[C@H](NC(=O)CC2(C)CC2)[C@H](O)C1 | 1,427,099,979 | [C][C][N][=N][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Ring1][Ring2][C@H1][Branch1][C][O][C][Ring1][#C] |
N[C@H](C[S@](=O)c1ccc(F)cc1)c1cnn(Cc2ccccc2)c1 | 2,024,708,924 | [N][C@H1][Branch1][P][C][S@][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N] |
O=C(NC[C@H](NCCOC1CCC1)C1CC1)[C@H]1CC[C@H]2C[C@H]2CC1 | 1,490,688,938 | [O][=C][Branch2][Ring1][Branch1][N][C][C@H1][Branch1][O][N][C][C][O][C][C][C][C][Ring1][Ring2][C][C][C][Ring1][Ring1][C@H1][C][C][C@H1][C][C@H1][Ring1][Ring1][C][C][Ring1][Branch2] |
CCCN[C@H](c1cc(C)c(Br)o1)[C@@H]1CCC(F)(F)C1 | 2,107,653,712 | [C][C][C][N][C@H1][Branch1][=C][C][=C][C][Branch1][C][C][=C][Branch1][C][Br][O][Ring1][#Branch1][C@@H1][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1] |
Cc1ccnc(CN[C@]2(C(=O)O)CCC[C@@H]3C[C@@H]32)c1Br | 1,973,720,325 | [C][C][=C][C][=N][C][Branch2][Ring1][Branch1][C][N][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][#Branch2][=C][Ring2][Ring1][C][Br] |
CN(C(=O)C1[C@@H]2CCC[C@@H]12)[C@H]1CN(c2ccnc(C#N)n2)C[C@@H]1O | 1,065,580,675 | [C][N][Branch1][#C][C][=Branch1][C][=O][C][C@@H1][C][C][C][C@@H1][Ring1][=Branch1][Ring1][Branch1][C@H1][C][N][Branch1][=N][C][=C][C][=N][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][C][C@@H1][Ring1][=N][O] |
C[C@H](CN(C)C[C@H]1CCOC1)NC(=O)CCCS(N)(=O)=O | 1,498,369,337 | [C][C@H1][Branch1][=C][C][N][Branch1][C][C][C][C@H1][C][C][O][C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][S][Branch1][C][N][=Branch1][C][=O][=O] |
CN(CCN1CCN(c2ccccc2)CC1)C(=O)[C@]12CCCC[C@H]1C2 | 1,417,651,015 | [C][N][Branch2][Ring1][Branch1][C][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=Branch1][C][=O][C@][C][C][C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch1] |
CCN(CCCNC(=O)[C@]1(C)C[C@H]2CC[C@H]1C2)Cc1ncc(C)cn1 | 1,316,910,116 | [C][C][N][Branch2][Ring1][#Branch1][C][C][C][N][C][=Branch1][C][=O][C@][Branch1][C][C][C][C@H1][C][C][C@H1][Ring1][#Branch1][C][Ring1][Branch1][C][C][=N][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1] |
C[C@@H](Cc1ccncc1)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)n1ccccc1=O)C2 | 1,800,193,463 | [C][C@@H1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][Ring2][Ring1][Ring1] |
COc1cc(N2C[C@H](OC)C[C@@H]2CF)c(N)cc1Br | 2,137,750,001 | [C][O][C][=C][C][Branch1][=C][N][C][C@H1][Branch1][Ring1][O][C][C][C@@H1][Ring1][#Branch1][C][F][=C][Branch1][C][N][C][=C][Ring1][S][Br] |
CS(=O)(=O)N1CC[C@H](CNC(=O)[C@@]2(C(F)(F)F)CCN(Cc3ccccc3)C2)C1 | 510,086,944 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring2][Ring1][C][N][C][=Branch1][C][=O][C@@][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][C][Ring2][Ring1][=Branch2] |
CCCOc1ccc(-c2nnc(N3CC[C@H](CC)C3)n2C[C@H]2CCC(=O)N2)cc1OC | 1,501,231,145 | [C][C][C][O][C][=C][C][=C][Branch2][Ring1][S][C][=N][N][=C][Branch1][N][N][C][C][C@H1][Branch1][Ring1][C][C][C][Ring1][#Branch1][N][Ring1][N][C][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2][O][C] |
C[C@@H](CNC(=O)N[C@@H]1CCN(CCN2CCOCC2)C1)c1nc(-c2ccccc2)no1 | 677,654,193 | [C][C@@H1][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O] |
CC1=C(C)CN(c2nnc(CNC(=O)c3cccs3)n2CCCO[C@@H]2CCOC2)CC1 | 1,751,331,507 | [C][C][=C][Branch1][C][C][C][N][Branch2][Ring2][C][C][=N][N][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][=C][C][C][C][O][C@@H1][C][C][O][C][Ring1][Branch1][C][C][Ring2][Ring1][=C] |
O=C(N[C@H]1C[C@H](NCCCOc2ccc(Cl)cc2)C1)c1cocn1 | 1,317,072,947 | [O][=C][Branch2][Ring1][#Branch2][N][C@H1][C][C@H1][Branch1][P][N][C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][S][C][=C][O][C][=N][Ring1][Branch1] |
CCNc1ccc(C(=O)N[C@@H]2CCOC2)cc1 | 131,844,747 | [C][C][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C@@H1][C][C][O][C][Ring1][Branch1][C][=C][Ring1][=C] |
C[C@@H](CNc1cccc(F)c1C#N)NC(=O)CN1C(=O)CCC1=O | 1,108,377,201 | [C][C@@H1][Branch1][S][C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][#N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O] |
CC[C@H]1CN(C(=O)C(=O)NC[C@H](C)c2ccc(C)cc2)CCS1 | 355,997,099 | [C][C][C@H1][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][S][Ring2][Ring1][Branch1] |
C/C(=C/C(=O)N(C)[C@H](C)CNC[C@H]1COc2ccccc2O1)C1CC1 | 1,732,408,763 | [C][/C][=Branch2][Ring1][#C][=C][/C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][N][C][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][C][C][Ring1][Ring1] |
CN(C)c1nc(CNC(=O)N2[C@H]3CC[C@H]2CC(F)(F)C3)cs1 | 623,688,387 | [C][N][Branch1][C][C][C][=N][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch2][=C][S][Ring2][Ring1][Ring1] |
CC(C)N(C[C@@H]1CCC(=O)N1)C(=O)NCC[C@H](C)c1ccccc1 | 413,212,557 | [C][C][Branch1][C][C][N][Branch1][N][C][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COCC[C@H](C)[C@H](O)[C@@H]1[C@H]2CC[C@H]1NC2 | 1,959,814,983 | [C][O][C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][C@H1][C][C][C@H1][Ring1][Branch1][N][C][Ring1][=Branch1] |
COc1ccc(CCC(=O)N[C@@H](C(=O)NCCCOC(C)C)c2ccccc2)cc1OC | 1,861,083,260 | [C][O][C][=C][C][=C][Branch2][Ring1][P][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][O][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][N][O][C] |
C[C@@H]1CCC[C@@](N)(CN2CCC3(COC3)C2)C1 | 1,915,850,732 | [C][C@@H1][C][C][C][C@@][Branch1][C][N][Branch1][S][C][N][C][C][C][Branch1][=Branch1][C][O][C][Ring1][Ring2][C][Ring1][Branch2][C][Ring1][S] |
CN[C@@H]1C[C@@H]2COC[C@H]2[C@H]1Oc1c(F)cccc1Br | 2,100,001,916 | [C][N][C@@H1][C][C@@H1][C][O][C][C@H1][Ring1][Branch1][C@H1][Ring1][Branch2][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Br] |
C[C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@@]1(O)[C@@H](N)CC1CC(F)C1 | 2,020,309,217 | [C][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C@@][Ring1][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][C][Branch1][C][F][C][Ring1][Branch1] |
Cc1cncnc1[C@@H](OCCN)[C@H]1CC1(F)F | 2,252,513,781 | [C][C][=C][N][=C][N][=C][Ring1][=Branch1][C@@H1][Branch1][Branch1][O][C][C][N][C@H1][C][C][Ring1][Ring1][Branch1][C][F][F] |
CCN(CCNc1cnc(C#N)cn1)C(=O)C1CCOCC1 | 1,106,654,530 | [C][C][N][Branch1][S][C][C][N][C][=C][N][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1] |
CCN(CCCOc1ccnc(OC)c1N)C(=O)OC(C)(C)C | 2,245,040,521 | [C][C][N][Branch2][Ring1][C][C][C][C][O][C][=C][C][=N][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C#CCNC(=O)CNCCCCCCNC(=O)CCc1ccnn1C | 1,178,601,866 | [C][#C][C][N][C][=Branch1][C][=O][C][N][C][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=N][N][Ring1][Branch1][C] |
CCC1([C@@H](O)[C@@H](N)CC2(COC)CC2)CC1 | 1,990,584,404 | [C][C][C][Branch2][Ring1][Ring2][C@@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][C][Branch1][Ring2][C][O][C][C][C][Ring1][=Branch1][C][C][Ring1][=C] |
Cc1cc(C)c(C(=O)N(C)CCNC(=O)[C@@H]2CCC[C@@H]3C[C@H]32)s1 | 1,415,536,077 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C@@H1][C][C@H1][Ring1][Ring1][Ring1][#Branch1][S][Ring2][Ring1][=Branch1] |
CCCCCN1C(=O)C[C@@H](CN)C1(C)C | 259,367,551 | [C][C][C][C][C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][Ring1][C][N][C][Ring1][Branch2][Branch1][C][C][C] |
CCOP(=O)(OCC)[C@H](NC(=O)OCc1ccccc1)C(=O)O | 36,416,609 | [C][C][O][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O] |
COc1cc(O[C@@H]2CC[C@H]3C[C@H]2CN3)ccc1N | 2,078,206,806 | [C][O][C][=C][C][Branch1][=C][O][C@@H1][C][C][C@H1][C][C@H1][Ring1][=Branch1][C][N][Ring1][Branch1][=C][C][=C][Ring1][#C][N] |
CCC1(CC)CCC(O)(c2nnnn2C)CC1 | 2,004,352,096 | [C][C][C][Branch1][Ring1][C][C][C][C][C][Branch1][C][O][Branch1][=Branch2][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][#C] |
CCO[C@@H](C)C(=O)NCCN(CC)Cc1cccc(F)c1Cl | 1,390,887,014 | [C][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring1][C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Cl] |
CCN(C)CCC(=O)NC1CCC(NC(=O)[C@@H](C)C(C)(C)C)CC1 | 1,494,544,403 | [C][C][N][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#C] |
CN(CC[C@@H]1CC1(F)F)C(=O)[C@H]1CC[C@H]1N | 1,994,863,956 | [C][N][Branch1][N][C][C][C@@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C][=Branch1][C][=O][C@H1][C][C][C@H1][Ring1][Ring2][N] |
CS[C@@H]1CCC[C@@H]1N(C)[C@H](C)[C@@H](C)O | 707,696,772 | [C][S][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][Branch1][C][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][O] |
Cc1cnc(CNC[C@]23CCC[C@@H]2CCO3)cn1 | 2,035,436,084 | [C][C][=C][N][=C][Branch1][S][C][N][C][C@][C][C][C][C@@H1][Ring1][Branch1][C][C][O][Ring1][Branch2][C][=N][Ring1][P] |
CC(C)C(=O)NCCNC[C@H]1CCCS1 | 715,818,252 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][C@H1][C][C][C][S][Ring1][Branch1] |
NCCc1cccc(N2CC3(CCCC3)C2)n1 | 2,010,812,020 | [N][C][C][C][=C][C][=C][C][Branch1][#C][N][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][Branch2][=N][Ring1][=C] |
NC[C@@]12CC[C@@H](CN(Cc3c(Cl)nc(Cl)nc3Cl)C1)C2 | 2,281,551,097 | [N][C][C@@][C][C][C@@H1][Branch2][Ring1][Branch2][C][N][Branch1][P][C][C][=C][Branch1][C][Cl][N][=C][Branch1][C][Cl][N][=C][Ring1][Branch2][Cl][C][Ring1][P][C][Ring2][Ring1][C] |
O=C(NC[C@@H]1CCCN1)Nc1ccco1 | 258,781,053 | [O][=C][Branch1][#Branch2][N][C][C@@H1][C][C][C][N][Ring1][Branch1][N][C][=C][C][=C][O][Ring1][Branch1] |
C[C@@H]1CCCN1C(=O)[C@@H]1CNCC1(C)C | 711,389,728 | [C][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][N][C][C][Ring1][Branch1][Branch1][C][C][C] |
CC(C)[C@H](CNC[C@]12CCOC[C@H]1C2)N(C)C | 2,018,570,580 | [C][C][Branch1][C][C][C@H1][Branch1][#C][C][N][C][C@][C][C][O][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch1][N][Branch1][C][C][C] |
Cn1cc(Cl)c(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCO3)n1 | 625,230,601 | [C][N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] |
OC[C@H](CNc1nccn1C1CC1)C(F)(F)F | 2,214,108,751 | [O][C][C@H1][Branch1][#C][C][N][C][=N][C][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][Branch1][C][F][Branch1][C][F][F] |
Cc1cc(C(=O)N[C@H]2CCC[C@H](N)C2)c(C)nn1 | 382,435,159 | [C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C@H1][C][C][C][C@H1][Branch1][C][N][C][Ring1][#Branch1][=C][Branch1][C][C][N][=N][Ring1][P] |
CC(C)(C)OC(=O)N[C@@H]1COC[C@@H]1C[C@H](N)Cc1ccc(I)cc1 | 2,014,431,551 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][C][O][C][C@@H1][Ring1][Branch1][C][C@H1][Branch1][C][N][C][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1] |
CN(C)c1ccc(NC(=O)c2cncn2C)cn1 | 278,507,760 | [C][N][Branch1][C][C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][C][=N][Ring1][#C] |
CC(C)[C@@H]1C[C@@H](C(=O)NC2CN(C(=O)C#CC3CC3)C2)CCO1 | 999,634,833 | [C][C][Branch1][C][C][C@@H1][C][C@@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][#C][C][C][C][Ring1][Ring1][C][Ring1][O][C][C][O][Ring2][Ring1][Ring2] |
C[C@@]1(C[C@H](N)C2CSC2)CC=CCO1 | 1,888,562,913 | [C][C@@][Branch1][N][C][C@H1][Branch1][C][N][C][C][S][C][Ring1][Ring2][C][C][=C][C][O][Ring1][=N] |
Cc1ncsc1C(=O)N[C@@H](C)[C@@H]1CCCN1 | 2,244,472,005 | [C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@@H1][C][C][C][N][Ring1][Branch1] |
C/C(=C\C(=O)N1[C@H]2CC[C@H]1CC1(CC1)C2)c1ccccc1OC(F)F | 1,301,071,851 | [C][/C][=Branch2][Ring1][Branch2][=C][\C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Ring1][Branch1][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F] |
Cc1ccc([C@@H](N)[C@@H](NC(=O)OC(C)(C)C)c2cn(C)nn2)c(C)c1 | 2,047,889,074 | [C][C][=C][C][=C][Branch2][Ring1][S][C@@H1][Branch1][C][N][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][N][Branch1][C][C][N][=N][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] |
CC(C)c1ccccc1C[C@H](O)CCC[C@@H](C)NC(=O)OC(C)(C)C | 2,027,460,841 | [C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][O][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |