SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
N#Cc1ccsc1C(=O)N1CCC(Nc2cccnn2)CC1 | 1869186 | [N][#C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][N][C][=C][C][=C][N][=N][Ring1][=Branch1][C][C][Ring1][=N] | N#Cc1ccsc16.N13CCC5CC1.c14cccnn1.C36=O.N45 |
O=C(c1cc(=O)c2cc(Br)ccc2o1)N1CCOCC1 | 515172 | [O][=C][Branch2][Ring1][Branch1][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][Ring1][N][N][C][C][O][C][C][Ring1][=Branch1] | c14cc(=O)c2cc(Br)ccc2o1.N13CCOCC1.O=C34 |
O=C(CCCc1c[nH]c2ccccc12)N1CCC(O)CC1 | 458373 | [O][=C][Branch1][P][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] | c14c[nH]c2ccccc12.N13CCC(O)CC1.O=C3CCC4 |
Cc1nnc2n1CCN(C(=O)c1n[nH]c3ccccc13)C2 | 1574576 | [C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][P] | Cc1nnc2n1CCN4C2.c15n[nH]c2ccccc12.C45=O |
O=C(CCC(=O)c1cccs1)Nc1ccc2c(c1)CC(=O)N2 | 1044478 | [O][=C][Branch1][=C][C][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1] | c14ccc2c(c1)CC(=O)N2.O=C3CCC5=O.c15cccs1.N34 |
Cc1cc(OC(=O)Cn2c(C)csc2=O)ccc1Cl | 637718 | [C][C][=C][C][Branch2][Ring1][C][O][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][S][C][Ring1][=Branch1][=O][=C][C][=C][Ring1][P][Cl] | Cc1cc4ccc1Cl.n15c(C)csc1=O.C3(=O)C5.O34 |
Cc1ccc(-c2cc(C(=O)NCCc3ccc4c(c3)OCO4)[nH]n2)o1 | 1405455 | [C][C][=C][C][=C][Branch2][Ring2][C][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][NH1][N][=Ring2][Ring1][Ring1][O][Ring2][Ring1][Branch2] | c18ccc2c(c1)OCO2.Cc1ccc9o1.c19cc7[nH]n1.C57=O.C6C8.N56 |
CCN(CC(=O)NC(C)C)C(=O)c1csc(-c2ccccc2)n1 | 1214778 | [C][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] | c18csc9n1.c19ccccc1.C6C3=O.N456.C7(C)C.C48=O.CC5.N37 |
CN(C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1)C1CC1 | 616290 | [C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][C][Ring1][Ring1] | S5(=O)(=O)c1ccc2ccccc2c1.C3(=O)C4.CN36.N45C.C16CC1 |
CCc1nc2n(n1)CCCC2NC(=O)CSc1ccc(C#N)cc1 | 1729329 | [C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | c15nc2n(n1)CCCC2N3.c16ccc(C#N)cc1.C3(=O)C4.CC5.S46 |
CCCn1nc(C)c(C(=O)Nc2cccc(-c3ccn[nH]3)c2)c1C | 1459994 | [C][C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][=C][Ring1][O][=C][Ring2][Ring1][Ring2][C] | n17nc(C)c6c1C.c15cccc8c1.c18ccn[nH]1.CCC7.C46=O.N45 |
O=C(Cn1c(=O)oc2ccccc21)NCC1(O)CCOCC1 | 1148172 | [O][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][Branch1][C][O][C][C][O][C][C][Ring1][#Branch1] | n15c(=O)oc2ccccc21.C16(O)CCOCC1.O=C3C5.N34.C46 |
NC(=O)C1CCN(C(=O)Cc2csc(-c3ccccc3)n2)C1 | 550036 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][Ring2][Ring1][Ring1] | C15CCN4C1.c16csc7n1.c17ccccc1.C4(=O)C6.NC5=O |
Cc1ccccc1CC(=O)N1CCSc2ccc(N)cc21 | 502579 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][S][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Ring1][O] | N13CCSc2ccc(N)cc21.Cc1ccccc14.C4C3=O |
O=C(C1CCC1)N1CCC(Cc2cccc3ncccc23)C1 | 1027628 | [O][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][C][C][C][Branch1][S][C][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][S] | c17cccc2ncccc12.N14CCC6C1.C15CCC1.O=C45.C67 |
CCCOc1cccc(NS(=O)(=O)c2cccc(C#N)c2)c1 | 432023 | [C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][Ring2][Ring1][C] | S5(=O)(=O)c1cccc(C#N)c1.c14cccc6c1.CCC3.O34.N56 |
Cc1ncc(CNc2cc(Cl)ccc2C#N)s1 | 1639405 | [C][C][=N][C][=C][Branch1][S][C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][#N][S][Ring1][S] | c14cc(Cl)ccc1C#N.Cc1ncc5s1.C35.N34 |
CC(=O)c1cc(Br)cc(Cl)c1OCCCO | 1758305 | [C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O][C][C][C][O] | c14cc(Br)cc(Cl)c13.C2CCO.CC4=O.O23 |
CCN(CC)C(=O)C(C#N)Cc1cccc(OC)c1 | 791418 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] | C2(=O)C(C#N)C6.c16cccc3c1.N245.CC4.C5C.O3C |
O=C1CCC(C(=O)Nc2ccc(-c3cc[nH]n3)cc2)N1 | 509283 | [O][=C][C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][O][N][Ring2][Ring1][Ring1] | c15ccc7cc1.O=C1CCC6N1.c17cc[nH]n1.C46=O.N45 |
Nc1nc(NCCO)c(N)c(SCc2ccccc2)n1 | 1595752 | [N][C][=N][C][Branch1][Branch1][N][C][C][O][=C][Branch1][C][N][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | Nc1nc5c(N)c7n1.c16ccccc1.C3CO.N35.S47.C46 |
CCOC(=O)Cn1nc(C)n(-c2ccc(C(C)C)cc2)c1=O | 84565 | [C][C][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][Ring1][#C][=O] | n15nc(C)n7c1=O.c17ccc6cc1.C3(=O)C5.C6(C)C.CC4.O34 |
CCCOC1CCCN(c2c(N)ccc(F)c2F)C1 | 736918 | [C][C][C][O][C][C][C][C][N][Branch1][S][C][=C][Branch1][C][N][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][F][C][Ring1][#C] | c15c(N)ccc(F)c1F.C14CCCN5C1.CCC3.O34 |
Cc1ccc(-c2ncco2)cc1NC(=O)c1ccnn1C | 1339687 | [C][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][O][Ring1][Branch1][C][=C][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C] | Cc1ccc6cc14.c15ccnn1C.c16ncco1.C35=O.N34 |
CC(NC(=O)N(CCCCO)C1CC1)c1ccc(Cl)cc1 | 1311930 | [C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][C][O][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c17ccc(Cl)cc1.C5CCCO.CC47.C23=O.N356.C16CC1.N24 |
COc1ccc(Cl)cc1NC(=O)c1cc2c([nH]c1=O)CCC2 | 1035665 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][NH1][C][Ring1][=Branch1][=O][C][C][C][Ring1][Branch2] | c16cc2c([nH]c1=O)CCC2.c14ccc(Cl)cc15.C36=O.CO4.N35 |
Nc1cc(N)nc(SCC(=O)NCc2ccccc2F)n1 | 159715 | [N][C][=C][C][Branch1][C][N][=N][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring2][Ring1][Ring2] | Nc1cc(N)nc7n1.c16ccccc1F.C5C3=O.S57.N34.C46 |
Cc1ccc(N)cc1NC(=O)COc1ccccc1C#N | 302098 | [C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N] | Cc1ccc(N)cc15.c14ccccc1C#N.C2(=O)C3.N25.O34 |
CCOC(=O)c1sc(NC(=O)CC(C)C)c(C#N)c1C | 52573 | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][=C][Branch1][Ring1][C][#N][C][=Ring1][=C][C] | c16sc5c(C#N)c1C.C3(=O)CC(C)C.C26=O.CC4.O24.N35 |
COc1ccc(C(=O)CSc2nnnn2-c2ccccc2)cc1 | 25855 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c13ccc5cc1.c17nnnn16.c16ccccc1.C5(=O)C4.CO3.S47 |
CCn1c2c(cc(-c3nnc(NC)s3)c1=O)CN(C)CC2 | 1249799 | [C][C][N][C][=C][Branch2][Ring1][Ring2][C][=C][Branch1][N][C][=N][N][=C][Branch1][Ring1][N][C][S][Ring1][#Branch1][C][Ring1][=N][=O][C][N][Branch1][C][C][C][C][Ring2][Ring1][C] | n15c2c(cc6c1=O)CN(C)CC2.c16nnc4s1.CC5.N4C |
CCc1ccc(S(=O)(=O)Nc2ccc(NC(C)=O)c(O)c2)cc1 | 233319 | [C][C][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][O][=C][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c17ccc(S4(=O)=O)cc1.c15ccc6c(O)c1.C3(C)=O.CC7.N45.N36 |
O=C(OCCOc1ccccc1F)c1ncn(-c2ccccc2)n1 | 1442283 | [O][=C][Branch1][=C][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O] | c16ccccc1F.c17ncn8n1.c18ccccc1.O=C37.C4C5.O34.O56 |
Cc1ccc(S(=O)(=O)N2CCOCC2)c(C)c1N1CCCC1=O | 83734 | [C][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][S][N][C][C][C][C][Ring1][Branch1][=O] | Cc1ccc(S3(=O)=O)c(C)c14.N13CCOCC1.N14CCCC1=O |
CCC1CCCN(C(=O)c2cc(-c3cccs3)n[nH]2)C1 | 1199205 | [C][C][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][NH1][Ring1][#Branch2][C][Ring2][Ring1][C] | C16CCCN4C1.c15cc7n[nH]1.c17cccs1.C45=O.CC6 |
CNc1nc(CNC(=O)Nc2cnc(-c3ccccc3)nc2)cs1 | 1216956 | [C][N][C][=N][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][=C][S][Ring2][Ring1][=Branch1] | c18cnc%10nc1.c17nc9cs1.c1%10ccccc1.C45=O.CN7.C69.N46.N58 |
Cc1cccc(NC(=O)C2CCCN(S(=O)(=O)N(C)C)C2)c1C | 332487 | [C][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][N][=C][Ring2][Ring1][Branch1][C] | C15CCCN(S(=O)(=O)N(C)C)C1.Cc1cccc4c1C.C35=O.N34 |
Cc1cc(S(=O)(=O)NCC(=O)c2ccccc2)ccc1F | 1838474 | [C][C][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring1][F] | Cc1cc(S4(=O)=O)ccc1F.c15ccccc1.C3C5=O.N34 |
O=C(C1CCCN(c2ncccn2)C1)N1CCCC(n2cccn2)C1 | 1688358 | [O][=C][Branch2][Ring1][Ring1][C][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][N][C][C][C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][O] | C15CCCN4C1.N13CCCC6C1.c14ncccn1.n16cccn1.O=C35 |
Cc1cn(CC(=O)Nc2nccn(C)c2=O)c2ccccc12 | 1285888 | [C][C][=C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=N][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1] | Cc1cn5c2ccccc12.c14nccn(C)c1=O.C5C3=O.N34 |
COCC(=O)NC1CC(C)(C)Oc2ccc(OC)cc21 | 1699604 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][Ring1][=C] | N3C1CC(C)(C)Oc2ccc5cc21.C4C3=O.CO4.O5C |
CCOc1ccc(F)c(C(=O)N2c3ccccc3NC(=O)C2C)c1F | 1735154 | [C][C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Ring1][O][C][=C][Ring2][Ring1][Branch1][F] | N14c2ccccc2NC(=O)C1C.c16ccc(F)c7c1F.C47=O.CC5.O56 |
O=C(CSc1ccncc1)Nc1ccc(CN2CCCC2=O)cc1 | 1895698 | [O][=C][Branch1][O][C][S][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][=N] | c15ccc7cc1.c18ccncc1.N16CCCC1=O.O=C3C4.S48.N35.C67 |
O=C(NCc1cccc(Cl)c1)c1cc2scnc2[nH]1 | 1714789 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][S][C][=N][C][=Ring1][Branch1][NH1][Ring1][Branch2] | c15cc2scnc2[nH]1.c16cccc(Cl)c1.O=C35.N34.C46 |
CC(=O)N1c2ccccc2CC1C(=O)NC1CC1c1ccc(F)cc1 | 1687982 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | N13c2ccccc2CC16.c17ccc(F)cc1.C15CC17.CC3=O.C46=O.N45 |
COc1cc(C(=O)C(C)Oc2cccc(N)c2)c(OC)cc1Cl | 524592 | [C][O][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][Ring2][Cl] | c14cc7c6cc1Cl.c15cccc(N)c1.C7(=O)C3C.CO4.O35.O6C |
O=C1CC(c2nc(-c3ccccc3)no2)CN1c1ccc(F)cc1 | 190680 | [O][=C][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][N][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=C1CC5CN14.c14ccc(F)cc1.c15nc6no1.c16ccccc1 |
CCC1(CNC(=O)NCc2cn(-c3ccccc3)nn2)CC1 | 1296070 | [C][C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][C][C][Ring2][Ring1][Ring2] | c18cn%11nn1.c1%11ccccc1.C19%10CC1.C45=O.CC9.C6%10.N46.N57.C78 |
CCc1ccc(C2COCCN2C(=O)NCCCn2cccn2)o1 | 1152758 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1][O][Ring2][Ring1][=Branch1] | C18COCCN13.c17ccc8o1.n16cccn1.C5CC6.C34=O.CC7.N45 |
Cc1ncc(CNC(=O)N(C)CC2CCCCO2)s1 | 1580889 | [C][C][=N][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][O][Ring1][=Branch1][S][Ring2][Ring1][C] | Cc1ncc8s1.C17CCCCO1.C34=O.N46C.C58.N35.C67 |
O=C(Nc1cccc(-c2cn[nH]c2)c1)c1cc2c(s1)CCOC2 | 1389050 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=C][Ring1][O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][O][C][Ring1][#Branch1] | c15cc2c(s1)CCOC2.c14cccc6c1.c16cn[nH]c1.O=C35.N34 |
CN1CCN(C(=O)c2onc(-c3ccccc3F)c2N)CC1 | 1138908 | [C][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][N][N][C][C][Ring2][Ring1][Branch1] | CN1CCN4CC1.c15onc6c1N.c16ccccc1F.C45=O |
CCOC(=O)CCC(=O)Nc1ccc(-c2nc(C)no2)cc1 | 671126 | [C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][=C][Ring1][N] | C3(=O)CCC4=O.c16ccc7cc1.c17nc(C)no1.CC5.O35.N46 |
Nc1nn(-c2ccc(Cl)cc2)nc1C(=O)c1ccccc1 | 10796 | [N][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nc1nn5nc13.c15ccc(Cl)cc1.c14ccccc1.C34=O |
Cc1ccc2ncc(C(=O)OCCc3ccccc3)c(=O)n2c1 | 1062898 | [C][C][C][=C][C][=N][C][=C][Branch1][S][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][=Ring2][Ring1][=Branch1] | Cc1ccc2ncc6c(=O)n2c1.c17ccccc1.C46=O.C5C7.O45 |
COCC(=O)N1CCC2OCCCC2(COc2cccnc2)C1 | 1493870 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][O][C][C][C][C][Ring1][=Branch1][Branch1][O][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring2][Ring1][C] | N13CCC2OCCCC27C1.c16cccnc1.C4C3=O.CO4.C57.O56 |
Cc1cccc(CNc2cccc(N3CCCC3=O)c2)n1 | 1809728 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N][=N][Ring2][Ring1][Ring2] | Cc1cccc6n1.c15cccc7c1.N17CCCC1=O.C46.N45 |
COc1ccc(N)c(C(=O)NC2CCCCC2C)c1 | 495618 | [C][O][C][=C][C][=C][Branch1][C][N][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][P] | c14ccc(N)c6c1.C15CCCCC1C.C36=O.CO4.N35 |
CCCCC(=O)Nc1ccccc1-c1nc(C)no1 | 356803 | [C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1] | c13ccccc14.CCCCC2=O.c14nc(C)no1.N23 |
CN(Cc1ccccc1Cl)C(=O)c1cc(Br)cn1C | 1815585 | [C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][N][Ring1][=Branch1][C] | c15ccccc1Cl.c14cc(Br)cn1C.CN23.C24=O.C35 |
O=C(CCNC(=O)N1CCOCC1C1CC1)NC1CCCC1 | 1363852 | [O][=C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][C][C][C][Ring1][Branch1] | N14CCOCC17.O=C2CC5.C16CCCC1.C34=O.C17CC1.N35.N26 |
CCN(CC)C(=O)CCCC(=O)N=c1[nH]nc2cc(C)ccn12 | 1729973 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][=C][NH1][N][=C][C][=C][Branch1][C][C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1] | C3(=O)CCCC(=O)N=c1[nH]nc2cc(C)ccn12.N345.CC4.C5C |
O=C(c1cn2cccnc2n1)N1CCCCC1CCc1ccccc1 | 1238726 | [O][=C][Branch1][=C][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cn2cccnc2n1.N13CCCCC15.c16ccccc1.O=C34.C5C6 |
CCn1cc(NC(=O)NC(C)c2ccc(S(N)(=O)=O)cc2)cn1 | 585929 | [C][C][N][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][Branch1] | c18ccc(S(N)(=O)=O)cc1.n17cc6cn1.C34=O.C58C.CC7.N36.N45 |
COCCOCC(=O)NCC#Cc1cccc(C(F)(F)F)c1 | 564903 | [C][O][C][C][O][C][C][=Branch1][C][=O][N][C][C][#C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | C6C#Cc1cccc7c1.C5C2=O.C7(F)(F)F.C3C4.CO3.O45.N26 |
Cc1ccccc1CN(C)C(=O)c1ccccc1S(C)(=O)=O | 610736 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c14ccccc1S(C)(=O)=O.Cc1ccccc15.N23C.C24=O.C35 |
COc1ccc(F)cc1NC(=O)C1CCN(S(C)(=O)=O)CC1 | 1075300 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2] | c13ccc(F)cc15.C16CCN4CC1.S4(C)(=O)=O.C26=O.CO3.N25 |
O=C(c1ccncc1F)N(C1CC1)C1CCc2ccccc21 | 1891180 | [O][=C][Branch1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][F][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N34C1CCc2ccccc21.c15ccncc1F.O=C35.C14CC1 |
CCOC(=O)CN(CC(F)(F)F)C(=O)c1ccc(F)cc1F | 852451 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c17ccc(F)cc1F.C6C(F)(F)F.C2(=O)C5.N356.C37=O.CC4.O24 |
O=C(c1ccc(F)cc1)N1CCCC1c1nc2ccccc2s1 | 201825 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][C][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c15nc2ccccc2s1.c14ccc(F)cc1.N13CCCC15.O=C34 |
CNC(=O)c1cnc2n1CCN(Cc1cccnc1)C2 | 1929154 | [C][N][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=N] | c15cnc2n1CCN4C2.c16cccnc1.C35=O.CN3.C46 |
Cn1c(C(C)(C)CN2CCOCC2)nc2ccccc21 | 753863 | [C][N][C][Branch1][P][C][Branch1][C][C][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | Cn1c4nc2ccccc21.N13CCOCC1.C4(C)(C)C3 |
O=C(Nc1ccc(N2CCOCC2)cn1)c1cc2cc(F)ccc2[nH]1 | 1810274 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=N][Ring1][N][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] | c16cc2cc(F)ccc2[nH]1.c14ccc5cn1.N15CCOCC1.O=C36.N34 |
O=C(CCCOc1ccccc1)Nc1ccc2c(c1)OCCCO2 | 411881 | [O][=C][Branch1][=N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] | c16ccc2c(c1)OCCCO2.O=C3CCC4.c15ccccc1.O45.N36 |
Nc1cc(F)ccc1NS(=O)(=O)c1ccc(Br)cc1 | 306642 | [N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | S2(=O)(=O)c1ccc(Br)cc1.Nc1cc(F)ccc13.N23 |
COc1ccccc1OCC(=O)OCC1CC1(Cl)Cl | 1188407 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C][C][C][C][Ring1][Ring1][Branch1][C][Cl][Cl] | c15ccccc16.C17CC1(Cl)Cl.C3C2=O.CO5.O36.O24.C47 |
COc1ccccc1Oc1ccc(NC(C)c2nnc(C)o2)cc1F | 995688 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][S][N][C][Branch1][C][C][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][C][=C][Ring1][#C][F] | c15ccc7cc1F.c13ccccc14.c18nnc(C)o1.C68C.CO3.O45.N67 |
COc1ccc(C(=O)N2CCCCCC2)c(F)c1 | 435326 | [C][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring1][S] | c14ccc5c(F)c1.N13CCCCCC1.C35=O.CO4 |
CC(=O)NC(C)C1NCCc2c1ccc(Cl)c2Cl | 1529053 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N][C][C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] | C4(C)C1NCCc2c1ccc(Cl)c2Cl.CC3=O.N34 |
CC(=O)Nc1cccc(Nc2nc(-c3cccc(N)c3)cs2)c1 | 452152 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][=C][S][Ring1][N][=C][Ring2][Ring1][Ring1] | c16cccc7c1.c18cccc(N)c1.c15nc8cs1.CC4=O.N46.N57 |
Cc1nc(N2CCN(C(=O)C(C)C)CC2)c(C#N)c2c1CCCC2 | 334296 | [C][C][=N][C][Branch2][Ring1][Ring2][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Ring1][O][=C][Branch1][Ring1][C][#N][C][=C][Ring2][Ring1][Ring1][C][C][C][C][Ring1][=Branch1] | Cc1nc4c(C#N)c2c1CCCC2.N14CCN3CC1.C3(=O)C(C)C |
Cc1nccc(CNC(=O)c2cccc(N(C)C)c2)n1 | 655639 | [C][C][=N][C][=C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][=N][Ring2][Ring1][Ring1] | Cc1nccc7n1.c16cccc5c1.C36=O.N5(C)C.C47.N34 |
COC(=O)C(NC(=O)c1cc(N)cnc1C)C(C)C | 504008 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][N][=C][Ring1][#Branch1][C][C][Branch1][C][C][C] | c15cc(N)cnc1C.C2(=O)C4C(C)C.C35=O.CO2.N34 |
COc1ccc(C(O)CNC(=O)c2sc(C)cc2OC)cc1 | 1048070 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=C][C][=Ring1][=Branch1][O][C][C][=C][Ring2][Ring1][Ring2] | c14ccc8cc1.c17sc(C)cc15.C8(O)C6.C37=O.CO4.N36.O5C |
Cn1c2c(c(=O)c3ccccc31)CC(O)C(C)(C)O2 | 49849 | [C][N][C][=C][Branch1][#C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][O][Ring1][P] | Cn1c2c(c(=O)c3ccccc31)CC(O)C(C)(C)O2 |
O=C(Nc1ccn(Cc2cccc3cccnc23)n1)c1ccc(=O)[nH]c1 | 805480 | [O][=C][Branch2][Ring1][#Branch2][N][C][C][=C][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][N][=Ring1][S][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1] | c18cccc2cccnc12.c16ccc(=O)[nH]c1.c15ccn7n1.O=C46.N45.C78 |
CCOc1ccccc1Nc1ncnc(N(CC)CC)c1N | 538632 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=N][C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][=C][Ring1][O][N] | c16ncnc7c1N.c13ccccc18.N457.CC2.O23.N68.C4C.C5C |
c1cnc(NC2COC3(CCCN(Cc4nccs4)C3)C2)nc1 | 1491258 | [C][=C][N][=C][Branch2][Ring1][=N][N][C][C][O][C][Branch2][Ring1][C][C][C][C][N][Branch1][=Branch2][C][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][N][C][Ring1][S][N][=C][Ring2][Ring1][#Branch1] | C17COC2(CCCN5C2)C1.c1cnc6nc1.c18nccs1.N67.C58 |
Cc1ccc(-n2nnc(C(=O)NCc3csc4ncnn34)n2)cc1 | 1081497 | [C][C][=C][C][=C][Branch2][Ring1][=N][N][N][=N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][S][C][=N][C][=N][N][Ring1][Branch2][Ring1][Branch1][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c18csc2ncnn12.Cc1ccc9cc1.n19nnc7n1.C57=O.N56.C68 |
Cc1noc(C)c1CN1CCc2cc(F)ccc2C1 | 1415528 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O] | N13CCc2cc(F)ccc2C1.Cc1noc(C)c14.C34 |
COc1ccc(-c2nc(COC(=O)C3CCCCN3C)no2)cc1 | 998926 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][C][Branch1][S][C][O][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C][=N][O][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c16ccc9cc1.C17CCCCN1C.c19nc8no1.C47=O.CO6.C58.O45 |
CCC(OC)C(=O)Nc1nc(-c2ccccc2Cl)cs1 | 1835898 | [C][C][C][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][S][Ring1][N] | c16ccccc1Cl.CCC4C3=O.c15nc6cs1.O4C.N35 |
Cc1ccc(NC(=O)c2cccnc2)cc1S(C)(=O)=O | 1317967 | [C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#C][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1ccc4cc1S(C)(=O)=O.c15cccnc1.C35=O.N34 |
Cc1ccc(CC(=O)NCCNC(=O)C2CC2)s1 | 778734 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][S][Ring1][P] | Cc1ccc8s1.C8C3=O.C5C6.C47=O.C17CC1.N35.N46 |
CCOc1ccc(C(=O)NCc2cnn3ccccc23)cc1OCC | 1887234 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][=N][N][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][O][C][C] | c1%11cnn2ccccc12.c17ccc%10cc18.C4%10=O.CC5.O57.N49.C9%11.O68.C6C |
CCSc1ccc(NC(=O)NCCNS(C)(=O)=O)cn1 | 1675109 | [C][C][S][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=N][Ring1][P] | c19ccc8cn1.S7(C)(=O)=O.C23=O.C4C5.CC6.S69.N28.N34.N57 |
COc1ccccc1CCC(=O)Nc1c[nH]nc1C | 1836546 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=C][NH1][N][=C][Ring1][Branch1][C] | c13ccccc15.c14c[nH]nc1C.C5CC2=O.CO3.N24 |
CCC(Oc1ccccc1)C(=O)Nc1nnc(CC(C)C)s1 | 1776221 | [C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][S][Ring1][=Branch2] | CCC3C2=O.c14ccccc1.c15nnc6s1.C6C(C)C.O34.N25 |
Cc1nc(-c2ccncc2)[nH]c(=O)c1CC(=O)NCc1ccccc1 | 565012 | [C][C][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=O][C][=Ring1][=N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nc7[nH]c(=O)c15.c17ccncc1.c16ccccc1.C5C3=O.N34.C46 |
CCC1CN(C(=O)C2CC2)CCC1CC(=O)NCc1cccnc1 | 114302 | [C][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][C][Ring1][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | C17CN3CCC18.c19cccnc1.C8C4=O.C36=O.C16CC1.CC7.N45.C59 |
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