SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1ccc(C)c(-c2ncnc(N(C)C)c2NC(=O)C2CC2)c1 | 141564 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch2][C][=N][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][=Branch1] | Cc1ccc(C)c7c1.c17ncnc4c15.N4(C)C.C36=O.C16CC1.N35 |
CCCc1cc(C(=O)N(C)Cc2ccc(OC)c3ncccc23)no1 | 1240983 | [C][C][C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=N][C][=C][C][=C][Ring1][N][Ring1][=Branch1][=N][O][Ring2][Ring1][=Branch1] | c19ccc5c2ncccc12.c18cc7no1.CCC8.C47=O.N46C.C69.O5C |
COc1cccc(CNc2ncnc3c2oc2ccccc23)c1 | 1801710 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring2][Ring1][Branch1] | c16ncnc2c1oc1ccccc12.c14cccc7c1.CO4.C57.N56 |
CCCOc1nc(NCCS(N)(=O)=O)ccc1N | 482146 | [C][C][C][O][C][=N][C][Branch1][N][N][C][C][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][Ring1][=N][N] | c13nc5ccc1N.C4CS(N)(=O)=O.CCC2.O23.N45 |
CCCC(=O)NCC(O)c1ccc(OC)c(C(C)(C)C)c1 | 711035 | [C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][N] | c15ccc3c6c1.CCCC2=O.C4C5O.C6(C)(C)C.N24.O3C |
Cc1ccc(NCC(=O)N(C)Cc2ccccc2C)c(F)c1 | 1534495 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][F][=C][Ring2][Ring1][Branch1] | Cc1ccc6c(F)c1.c17ccccc1C.C4C3=O.N35C.N46.C57 |
COc1ccc(C(=O)CCc2nccs2)cc1C(C)C | 556568 | [C][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][C][C][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C][C][Branch1][C][C][C] | c13ccc4cc16.C4(=O)CC5.c15nccs1.C6(C)C.CO3 |
CCOC(=O)c1cn[nH]c1S(=O)(=O)Nc1cc(C)ccc1C | 294962 | [C][C][O][C][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C] | c16cn[nH]c1S4(=O)=O.c15cc(C)ccc1C.C26=O.CC3.O23.N45 |
Cc1cc(C)n(CC(=O)N2CCC(CO)CC2)n1 | 1639645 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2][N][=Ring1][P] | Cc1cc(C)n4n1.N13CCC5CC1.C4C3=O.C5O |
Cn1c(SCc2c(Cl)ccc3cccnc23)n[nH]c1=O | 1823527 | [C][N][C][Branch2][Ring1][Ring2][S][C][C][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1][=N][NH1][C][Ring2][Ring1][C][=O] | c15c(Cl)ccc2cccnc12.Cn1c6n[nH]c1=O.S46.C45 |
CC(=O)Nc1ccc(Cl)c(C(=O)N(C)C2Cc3ccccc3C2)c1 | 879026 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2] | C17Cc2ccccc2C1.c16ccc(Cl)c8c1.CC4=O.C58=O.N57C.N46 |
COc1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1 | 1776224 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Ring2] | c15ccc6cc1.N14CCC7CC1.c17ccccc1.C46=O.CO5 |
Cc1ccc(SCC(=O)C(C#N)c2nc(C)cs2)cc1 | 362097 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | Cc1ccc5cc1.C3C(=O)C4C#N.c14nc(C)cs1.S35 |
COC(=O)c1ccc(C(=O)NCC2CCC2)s1 | 1627573 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Ring2][S][Ring1][=N] | c16ccc7s1.C18CCC1.C36=O.C47=O.CO3.N45.C58 |
CC(=O)c1ccc(NC(=O)NCc2ccc(-n3cccn3)cc2)cc1 | 1829513 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c18ccc7cc1.c19ccc%10cc1.n1%10cccn1.CC8=O.C45=O.N47.N56.C69 |
CC(Cc1ccc(F)cc1)C(=O)N1CCC(CC(N)=O)CC1 | 887092 | [C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][Ring1][#Branch2] | c14ccc(F)cc1.N12CCC3CC1.CC(C4)C2=O.C3C(N)=O |
NC(=O)Nc1ccc(NC(=O)Cc2ccc(-n3cccc3)cc2)cc1 | 1637546 | [N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c16ccc7cc1.c18ccc9cc1.n19cccc1.C5(=O)C8.NC4=O.N46.N57 |
O=C(NCc1ccco1)c1ccc(-n2cccc2)cc1 | 233003 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O] | c15ccc7cc1.c16ccco1.n17cccc1.O=C35.N34.C46 |
CCOC(=O)C1CCCN(c2ccccc2C#N)C1 | 323372 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][Ring1][=C] | c15ccccc1C#N.C16CCCN5C1.C36=O.CC4.O34 |
COc1ccc2c(CC(=O)OCC(=O)C(C)(C)C)coc2c1 | 148505 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][O][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c15ccc2c6coc2c1.C4C(=O)C(C)(C)C.C6C3=O.CO5.O34 |
NC(=O)c1csc(-c2nc(Cc3ccccc3)no2)c1 | 1063430 | [N][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][Ring1][C][=N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][N][=C][Ring1][P] | c14csc7c1.c17nc5no1.c16ccccc1.NC4=O.C56 |
CC(=O)N1CCN(Cc2nnc(Cc3ccccc3)o2)CC1 | 847903 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N][C][C][Ring2][Ring1][Ring1] | N14CCN5CC1.c16nnc7o1.c18ccccc1.CC4=O.C56.C78 |
COc1ccc(C(O)CNC(=O)c2cccc(CC#N)c2)cc1 | 1665829 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring2][C][C][#N][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | c14ccc7cc1.c16cccc8c1.C7(O)C5.C36=O.C8C#N.CO4.N35 |
CC(C)c1nn(C)cc1CNc1ccccc1C#N | 487813 | [C][C][Branch1][C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N] | c13ccccc1C#N.c14nn(C)cc15.CC4C.C25.N23 |
CSc1ccc(OCC(=O)Nc2cc(F)ccc2F)cc1 | 365115 | [C][S][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][Ring1] | c16cc(F)ccc1F.c17ccc5cc1.C4C3=O.CS7.O45.N36 |
Cc1ccc(NC(=O)C2CCCN2C(=O)c2cccc(F)c2)c(F)c1 | 328464 | [C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring2][Ring1][Branch2] | Cc1ccc5c(F)c1.c17cccc(F)c1.C16CCCN14.C36=O.C47=O.N35 |
Cc1cc(C(=O)Nc2nnc(-c3cc(C)n(C)n3)o2)n(C)n1 | 254367 | [C][C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=C][C][C][=C][Branch1][C][C][N][Branch1][C][C][N][=Ring1][#Branch1][O][Ring1][N][N][Branch1][C][C][N][=Ring2][Ring1][Branch1] | Cc1cc6n(C)n1.c17cc(C)n(C)n1.c15nnc7o1.C46=O.N45 |
CN(C)c1ccc2nc(C(=O)Nc3ccccc3)sc2c1 | 1099475 | [C][N][Branch1][C][C][C][=C][C][=C][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Ring1][=C][=C][Ring2][Ring1][C] | c15ccc2nc7sc2c1.c16ccccc1.CN5C.C47=O.N46 |
Cc1nn(CCc2ccc3c(c2)OCCCO3)c(C)c1N | 1120583 | [C][C][=N][N][Branch2][Ring1][Ring2][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][N] | c15ccc2c(c1)OCCCO2.Cc1nn4c(C)c1N.C4C5 |
COc1cc(C(=O)N2CCC(C(N)=O)CC2)cc(OC)c1OC | 17043 | [C][O][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] | c14cc8cc5c16.N13CCC7CC1.C38=O.C7(N)=O.CO4.O5C.O6C |
COc1cc(OC)c2[nH]c(C(=O)N3CCC(OC)CC3)cc2c1 | 586323 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][NH1][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][O][C][C][C][Ring1][Branch2][=C][C][Ring1][#C][=C][Ring2][Ring1][Branch1] | c16cc7c2[nH]c8cc2c1.N14CCC5CC1.C48=O.CO6.O7C.O5C |
Cc1nnc(SCC(O)COc2ccc(C#N)cc2)n1N | 833285 | [C][C][=N][N][=C][Branch2][Ring1][Branch1][S][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][Ring2][Ring1][Ring1][N] | c14ccc(C#N)cc1.Cc1nnc6n1N.C5C(O)C3.S56.O34 |
CC(=O)Nc1cccc(NC2CCSc3ccccc32)c1 | 319269 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][N][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring1][P] | N6C1CCSc2ccccc21.c15cccc6c1.CC4=O.N45 |
O=C(NC1CCOc2c(Cl)cccc21)c1cnn[nH]1 | 665479 | [O][=C][Branch2][Ring1][Ring1][N][C][C][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][O][C][=C][N][=N][NH1][Ring1][Branch1] | N3C1CCOc2c(Cl)cccc21.c14cnn[nH]1.O=C34 |
COc1ccc(NC(=O)N2CCCC(C)C2CO)c(C)n1 | 1362058 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][O][C][Branch1][C][C][=N][Ring2][Ring1][Ring1] | c15ccc6c(C)n1.N14CCCC(C)C17.C34=O.CO5.N36.C7O |
CC(C#N)CC(=O)Nc1ccc(Cl)cc1C(F)(F)F | 710489 | [C][C][Branch1][Ring1][C][#N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F] | c13ccc(Cl)cc14.CC(C#N)CC2=O.C4(F)(F)F.N23 |
Cc1ccc(CN2CCOC(c3ccccc3F)C2)o1 | 1439268 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][C][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=N][O][Ring2][Ring1][Ring1] | N14CCOC6C1.c16ccccc1F.Cc1ccc5o1.C45 |
Cc1nnc(CCNC(=O)c2cc(=O)[nH]c3ccccc23)s1 | 1404715 | [C][C][=N][N][=C][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][S][Ring2][Ring1][Branch1] | c16cc(=O)[nH]c2ccccc12.Cc1nnc7s1.C7C5.C46=O.N45 |
Cc1nn(C)cc1C(=O)N(C)C12CC3CC(CC(C3)C1)C2 | 1594093 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2] | C125CC3CC(CC(C3)C1)C2.Cc1nn(C)cc16.C46=O.N45C |
Cc1nnc(NC(=O)CSc2ccncc2)s1 | 664829 | [C][C][=N][N][=C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=C][C][=N][C][=C][Ring1][=Branch1][S][Ring1][S] | Cc1nnc5s1.c16ccncc1.C3(=O)C4.N35.S46 |
CCOc1ccccc1NC(=O)NCC(C)(O)CN1CCOCC1 | 1020772 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][O][C][N][C][C][O][C][C][Ring1][=Branch1] | c15ccccc18.C6C(C)(O)C7.N17CCOCC1.C23=O.CC4.O45.N28.N36 |
Cc1cc(=O)[nH]cc1C(=O)NCc1ccnc(OC(C)(C)C)c1 | 1919047 | [C][C][=C][C][=Branch1][C][=O][NH1][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O] | Cc1cc(=O)[nH]cc16.c17ccnc4c1.C3(C)(C)C.C26=O.N25.C57.O34 |
O=C(c1cc(F)ccc1C#CCCO)N1CCCC1 | 491672 | [O][=C][Branch1][P][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][#C][C][C][O][N][C][C][C][C][Ring1][Branch1] | c13cc(F)ccc1C#CCCO.N12CCCC1.O=C23 |
CCn1nc(C)c(NC(=O)Nc2cc(C#N)ccc2OC(C)C)c1C | 1894573 | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][Branch1][C][C][C][=C][Ring2][Ring1][=Branch1][C] | c18cc(C#N)ccc16.n19nc(C)c7c1C.C34=O.C5(C)C.CC9.N37.N48.O56 |
Cc1cc(C)c(C(=O)CCc2nccs2)c(C)c1 | 552817 | [C][C][=C][C][Branch1][C][C][=C][Branch1][=C][C][=Branch1][C][=O][C][C][C][=N][C][=C][S][Ring1][Branch1][C][Branch1][C][C][=C][Ring1][P] | Cc1cc(C)c3c(C)c1.C3(=O)CC4.c14nccs1 |
CC1(C)CC1C(=O)NCc1ccnc(OC2CCC2)c1 | 1368502 | [C][C][Branch1][C][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O] | c18ccnc4c1.CC1(C)CC17.C15CCC1.C37=O.N36.C68.O45 |
CC(C)C(NC(=O)c1ccco1)C(=O)NC1CCC(=O)N(C)C1 | 998201 | [C][C][Branch1][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2] | C15CCC(=O)N(C)C1.CC(C)C4C3=O.c16ccco1.C26=O.N24.N35 |
CCOC(=O)CN(CC)C(=O)c1cc(C)ccc1F | 735235 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F] | c17cc(C)ccc1F.C2(=O)C5.N356.C37=O.CC4.O24.C6C |
Cc1cccc(Cn2c(CCO)nc3ccccc32)c1 | 181752 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][Branch1][Ring2][C][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][=C][Ring2][Ring1][Ring1] | n14c5nc2ccccc21.Cc1cccc6c1.C5CO.C46 |
CN1CC(NC(=O)CCC(=O)c2cccs2)CCC1=O | 1209820 | [C][N][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][C][Ring2][Ring1][C][=O] | CN1CC4CCC1=O.C3(=O)CCC5=O.c15cccs1.N34 |
CC(CNC(=O)CNC(=O)C1CC1)CN1CCCC1=O | 679956 | [C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][N][C][C][C][C][Ring1][Branch1][=O] | N17CCCC1=O.CC(C4)C7.C2(=O)C5.C36=O.C16CC1.N24.N35 |
CCOC(=O)Cn1nc(C(F)F)c(Br)c1C | 56084 | [C][C][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][=Branch1][C][Branch1][C][F][F][C][Branch1][C][Br][=C][Ring1][=Branch2][C] | n14nc5c(Br)c1C.C2(=O)C4.C5(F)F.CC3.O23 |
CN1CCN(S(C)(=O)=O)CC(Cc2ccccn2)C1=O | 310191 | [C][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring2][Ring1][C][=O] | CN1CCN3CC5C1=O.c14ccccn1.S3(C)(=O)=O.C45 |
CC(NC(=O)c1cc(=O)[nH]c2cc(F)ccc12)C1CCCCC1 | 1120293 | [C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][N][Ring1][#Branch1][C][C][C][C][C][C][Ring1][=Branch1] | c15cc(=O)[nH]c2cc(F)ccc12.C16CCCCC1.CC46.C35=O.N34 |
CC(C)CC(C)(C#N)NC(=O)CN(C)S(=O)(=O)c1ccccc1 | 931717 | [C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S5(=O)(=O)c1ccccc1.CC(C)CC3(C)C#N.C2(=O)C4.N45C.N23 |
COC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12 | 122582 | [C][O][C][=Branch1][C][=O][C][=C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1] | c14cn(S(=O)(=O)c2ccccc2)c2ccccc12.C34=O.CO3 |
CC1CCC(NC(=O)c2ccc3c(c2)nnn3C)CC1 | 463639 | [C][C][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][C][C][C][Ring2][Ring1][Ring1] | c16ccc2c(c1)nnn2C.CC1CCC5CC1.C46=O.N45 |
Cc1[nH]c2ccccc2c1C(=O)N1CCN(C)CC1C | 1334674 | [C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C] | Cc1[nH]c2ccccc2c14.N13CCN(C)CC1C.C34=O |
Cc1ccc(CC(=O)NCCc2ccc(O)cc2)cc1 | 501256 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | Cc1ccc5cc1.c16ccc(O)cc1.C5C3=O.C4C6.N34 |
Cn1cc(C(=O)NCc2cccc3c2OCCCO3)c(C(C)(C)C)n1 | 1429079 | [C][N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][#Branch1][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][Branch2] | c18cccc2c1OCCCO2.Cn1cc6c7n1.C7(C)(C)C.C46=O.N45.C58 |
Cc1cccc2nc(C(=O)OCc3nc(N)c4ccccc4n3)cn12 | 234371 | [C][C][=C][C][=C][C][=N][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=N][C][Branch1][C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O][=C][N][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2] | c18nc(N)c2ccccc2n1.Cc1cccc2nc7cn12.C57=O.O56.C68 |
COc1ccc(N2CC(C(=O)Oc3cccc(F)c3)CC2=O)cc1 | 596097 | [C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][C][Branch1][P][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][#C][=O][C][=C][Ring2][Ring1][=Branch1] | c15ccc8cc1.N18CC7CC1=O.c16cccc(F)c1.C47=O.CO5.O46 |
CCCCN1CC(C(=O)Nc2ccc(C)cc2C)CC1=O | 1622825 | [C][C][C][C][N][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][C][Ring1][S][=O] | c14ccc(C)cc1C.N16CC5CC1=O.CCCC6.C35=O.N34 |
CN(C)C(=O)COC1CN(Cc2cccc(C#N)c2)C2COCC12 | 1510024 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][C][O][C][C][Ring1][P][Ring1][Branch1] | C15CN6C2COCC12.c17cccc(C#N)c1.C3(=O)C4.CN3C.O45.C67 |
CC1CCN(C(=O)Cn2nc(-c3cccs3)oc2=O)CC1 | 486786 | [C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][C][Ring1][#Branch2][=O][C][C][Ring2][Ring1][Ring2] | CC1CCN4CC1.n15nc6oc1=O.c16cccs1.C4(=O)C5 |
CC(C)Cc1nc(-c2cccc(-n3cnnc3)c2)n(-c2ccccn2)n1 | 884627 | [C][C][Branch1][C][C][C][C][N][=C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=C][Ring1][O][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=Ring2][Ring1][=Branch1] | c14nc7n5n1.c17cccc6c1.c15ccccn1.n16cnnc1.CC(C)C4 |
COc1ccc(OC)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1 | 29072 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | c14ccc5c6c1.c17[nH]c(C)c8c1C.C37=O.C8(C)=O.CO4.O5C.N36 |
CCC(CC)N(CCO)C(=O)c1c(C)oc(C)c1C | 571015 | [C][C][C][Branch1][Ring1][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Branch1][C][C][=C][Ring1][#Branch1][C] | c15c(C)oc(C)c1C.CCC3CC.N234.C4CO.C25=O |
COCCNC(=O)C1CCN(Cc2nc3cc(C)ccc3[nH]2)CC1 | 593265 | [C][O][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][C][C][C][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][C][Ring1][P] | c19nc2cc(C)ccc2[nH]1.C18CCN7CC1.C5C6.C48=O.CO5.N46.C79 |
CC(C)(C)c1ccc(NC(=O)Cn2cc(CO)nn2)cc1 | 840360 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][Ring1][C][O][N][=N][Ring1][#Branch1][C][=C][Ring1][P] | c17ccc4cc1.n15cc6nn1.CC7(C)C.C3(=O)C5.N34.C6O |
COc1cc(CN(C(=O)Nc2ccc(F)cc2)C2CC2)ccc1O | 1844820 | [C][O][C][=C][C][Branch2][Ring1][#Branch2][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][=C][C][=C][Ring2][Ring1][Branch1][O] | c15cc9ccc1O.c17ccc(F)cc1.N368.C34=O.C18CC1.CO5.C69.N47 |
CC(=O)c1ccc(NC(=O)NC(C(F)(F)F)C(F)(F)F)cc1 | 33292 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][Ring1] | C4(C(F)(F)F)C(F)(F)F.c16ccc5cc1.CC6=O.C23=O.N25.N34 |
O=C(CCn1c(=O)oc2ccccc21)Nc1cccc(Cl)c1F | 165462 | [O][=C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F] | n15c(=O)oc2ccccc21.c14cccc(Cl)c1F.O=C3CC5.N34 |
Cc1ccc(C(O)CNC(=O)OC(C)(C)C)cc1 | 177593 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][O][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][P] | Cc1ccc6cc1.C6(O)C5.C4(C)(C)C.C23=O.N35.O24 |
Cc1noc(C2CCCN(c3ccc(C(F)(F)F)cn3)C2)n1 | 740436 | [C][C][=N][O][C][Branch2][Ring1][=C][C][C][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][Ring1][S][=N][Ring2][Ring1][Branch1] | C16CCCN4C1.c14ccc5cn1.Cc1noc6n1.C5(F)(F)F |
NC(=O)CSc1nnc(NC(=O)Nc2cccs2)s1 | 110556 | [N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=C][N][C][=Branch1][C][=O][N][C][=C][C][=C][S][Ring1][Branch1][S][Ring1][=C] | c18nnc6s1.c17cccs1.NC(=O)C5.C34=O.S58.N36.N47 |
C=CCn1c(C2CC2)nn(Cc2ccccc2Cl)c1=O | 1704931 | [C][=C][C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][S][=O] | n13c6nn4c1=O.c15ccccc1Cl.C=CC3.C16CC1.C45 |
CC(=O)Nc1cc(C(=O)N2CCCC2c2ccc[nH]2)ccc1C | 1227215 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][NH1][Ring1][Branch1][=C][C][=C][Ring2][Ring1][C][C] | c15cc6ccc1C.N14CCCC17.c17ccc[nH]1.CC3=O.C46=O.N35 |
CCC(=O)N1CCc2sc(C(=O)NC(C)C)cc2C1 | 870126 | [C][C][C][=Branch1][C][=O][N][C][C][C][S][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=Ring1][O][C][Ring1][#C] | N13CCc2sc6cc2C1.CCC3=O.C46=O.C5(C)C.N45 |
Cc1cn2c(CN3CCC(Oc4cccnc4)C3)c(C)nc2s1 | 1447212 | [C][C][=C][N][C][Branch2][Ring1][Ring2][C][N][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][N][=C][Branch1][C][C][N][=C][Ring2][Ring1][Ring1][S][Ring2][Ring1][=Branch1] | Cc1cn2c8c(C)nc2s1.N17CCC5C1.c16cccnc1.C78.O56 |
CCOC(=O)C(O)c1cc(C(=O)OC)c(F)c(F)c1F | 1707928 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][N][F] | c16cc5c(F)c(F)c1F.C2(=O)C6O.C35=O.CC4.O24.O3C |
CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)c1nccnc1N | 1901028 | [C][C][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][N][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][N] | c16ccc7cc1.c15nccnc1N.c17ccccc1.CC4C6.C35=O.N34 |
COn1c(-n2nc(C)cc2CC(C)C)nc2ccccc2c1=O | 43208 | [C][O][N][C][Branch1][P][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=O] | COn1c4nc2ccccc2c1=O.n14nc(C)cc13.C3C(C)C |
COc1cccc(OCc2nc(C)c(C#N)s2)c1 | 1242492 | [C][O][C][=C][C][=C][C][Branch1][P][O][C][C][=N][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][S][Ring1][Branch2][=C][Ring1][S] | c16nc(C)c(C#N)s1.c14cccc5c1.CO4.O35.C36 |
CC1CN(C(=O)CNC(=O)c2cc3ccccn3n2)CC(C)O1 | 541907 | [C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][C][Branch1][C][C][O][Ring2][Ring1][=Branch1] | c17cc2ccccn2n1.CC1CN4CC(C)O1.C4(=O)C6.C57=O.N56 |
COc1cccc(C(=O)N2CCOC3CCCCC32)c1O | 643502 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][O][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][C][O] | N14CCOC2CCCCC21.c15cccc6c1O.C46=O.CO5 |
CC(CC1CCCC1)C(=O)Nc1ccccc1C(=O)N(C)C | 1703435 | [C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C] | c14ccccc15.CC(C6)C2=O.C16CCCC1.C35=O.N3(C)C.N24 |
CCCCCNC(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1 | 577599 | [C][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring1][S] | c17ccc(F)c(F)c1.N14CCN5CC1.CCCCC6.C34=O.C57=O.N36 |
Cc1ccncc1NC(=O)N(C)Cc1c(C)noc1C | 1322285 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | Cc1ccncc15.c16c(C)noc1C.C23=O.N34C.N25.C46 |
Cc1nc(CNc2ccccc2-n2cccn2)cs1 | 485579 | [C][C][=N][C][Branch2][Ring1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][=C][S][Ring2][Ring1][C] | c14ccccc16.Cc1nc5cs1.n16cccn1.C35.N34 |
CCCCc1nc(C)c(C(=O)N2CCNC(=O)C2)s1 | 1643644 | [C][C][C][C][C][=N][C][Branch1][C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][S][Ring1][#C] | c15nc(C)c4s1.N13CCNC(=O)C1.CCCC5.C34=O |
CC1CC(C)CN(C(=O)C2CCC(=O)N2Cc2ccco2)C1 | 1011666 | [C][C][C][C][Branch1][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring2][Ring1][Branch1] | CC1CC(C)CN3C1.C14CCC(=O)N15.c16ccco1.C34=O.C56 |
CCc1onc(C)c1NC(=O)CN1CCCOC1=O | 1330168 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][C][C][O][C][Ring1][=Branch1][=O] | c15onc(C)c13.N14CCCOC1=O.C2(=O)C4.CC5.N23 |
Cc1nc(CNc2ccc(-n3cccn3)c(Cl)c2)no1 | 1289325 | [C][C][=N][C][Branch2][Ring1][#Branch1][C][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Branch1][C][Cl][=C][Ring1][N][=N][O][Ring2][Ring1][Ring1] | c15ccc7c(Cl)c1.Cc1nc6no1.n17cccn1.C46.N45 |
CCc1noc(-c2ccc(C)c(NC(=O)Nc3c(C)n[nH]c3C)c2)n1 | 1361961 | [C][C][C][=N][O][C][Branch2][Ring1][P][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][=C][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch1] | c19ccc(C)c6c1.c17c(C)n[nH]c1C.c18noc9n1.C45=O.CC8.N46.N57 |
Cc1ccc2nc(N3CCC(C(=O)N4CCOCC4)CC3)sc2c1 | 1390167 | [C][C][=C][C][=C][N][=C][Branch2][Ring1][#Branch1][N][C][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=C][S][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | Cc1ccc2nc6sc2c1.N16CCC7CC1.N15CCOCC1.C57=O |
NC(=O)C(NCCNC(=O)c1ccco1)c1ccccc1 | 1059820 | [N][C][=Branch1][C][=O][C][Branch1][S][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccccc1.NC(=O)C37.c16ccco1.C4C5.C26=O.N34.N25 |
Cn1nnc2c1C(COCc1ccccc1)CN(Cc1ccoc1)C2 | 1751115 | [C][N][N][=N][C][=C][Ring1][Branch1][C][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][=Branch2][C][C][C][=C][O][C][=Ring1][Branch1][C][Ring2][Ring1][Branch1] | Cn1nnc2c1C(C3)CN5C2.c16ccccc1.c17ccoc1.O34.C46.C57 |
O=C(c1csc(-c2cccs2)n1)N1CCCC1c1ccncc1 | 384052 | [O][=C][Branch1][P][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | c14csc6n1.N13CCCC15.c15ccncc1.c16cccs1.O=C34 |
Nc1c(S(=O)(=O)c2ccccc2)noc1C(=O)NC1CC1 | 1885054 | [N][C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][C][=Ring1][=C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | Nc1c(S(=O)(=O)c2ccccc2)noc15.C35=O.C14CC1.N34 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.