SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COC(=O)c1ccc(CS(=O)(=O)c2ccc(F)cc2)o1 | 83401 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][S] | C5S(=O)(=O)c1ccc(F)cc1.c14ccc5o1.C34=O.CO3 |
Cc1csc(CNC(=O)NC(C)c2ccc(C)o2)n1 | 1827242 | [C][C][=C][S][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=N][Ring2][Ring1][C] | Cc1csc7n1.c18ccc(C)o1.C34=O.C68C.C57.N35.N46 |
Cc1n[nH]c(C(=O)N2CCC(CC(N)=O)CC2)c1Br | 1833633 | [C][C][=N][NH1][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][Ring1][#Branch2][=C][Ring1][P][Br] | Cc1n[nH]c4c1Br.N13CCC5CC1.C5C(N)=O.C34=O |
CCOc1ccc(OCC)c(C(=O)c2nc3c(n2O)CCCC3)c1 | 55574 | [C][C][O][C][=C][C][=C][Branch1][Ring2][O][C][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=N][C][=C][Branch1][Branch1][N][Ring1][Branch1][O][C][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][Branch1] | c18nc2c(n1O)CCCC2.c16ccc7c9c1.C89=O.CC4.O46.O57.C5C |
CC(C)CCS(=O)(=O)NC(C)C(=O)N1CCCC1 | 812668 | [C][C][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | CC(C)CCS4(=O)=O.C3(C)C2=O.N12CCCC1.N34 |
COC(=O)c1ccc(OC(=O)c2nn(C)c(=O)c3ccccc23)cc1 | 70387 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c17nn(C)c(=O)c2ccccc12.c18ccc6cc1.C48=O.C57=O.CO4.O56 |
CC(NC(=O)c1cc(C2CC2)nc2ccccc12)C1CC1 | 264064 | [C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c15cc7nc2ccccc12.CC46.C35=O.C17CC1.C16CC1.N34 |
Cc1ccc2nc(NC(=O)c3cnc4sccn4c3=O)sc2c1 | 143331 | [C][C][=C][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][N][=C][S][C][=C][N][Ring1][Branch1][C][Ring1][=Branch2][=O][S][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc2nc6sc2c1.c17cnc2sccn2c1=O.C57=O.N56 |
CN(c1ccccc1-c1ccccc1)S(=O)(=O)c1cn[nH]c1 | 810159 | [C][N][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1] | S2(=O)(=O)c1cn[nH]c1.c13ccccc14.c14ccccc1.CN23 |
CC(C)(COc1cc(Cl)cc(Cl)c1)C(N)=O | 553079 | [C][C][Branch1][C][C][Branch1][P][C][O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Branch1][C][N][=O] | c13cc(Cl)cc(Cl)c1.CC(C)(C2)C(N)=O.O23 |
O=C(Nc1cnccn1)c1cccc(S(=O)(=O)N2CCCCC2)c1 | 206575 | [O][=C][Branch1][#Branch2][N][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][#C] | c16cccc(S4(=O)=O)c1.c15cnccn1.N14CCCCC1.O=C36.N35 |
Cc1ccc(N2CCCC2)c(C(=O)NCCCn2cccn2)c1 | 1079488 | [C][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1][=C][Ring2][Ring1][=Branch1] | Cc1ccc5c6c1.N15CCCC1.n17cccn1.C4CC7.C36=O.N34 |
COc1cc(C)ccc1NC(=O)c1ccc(C(C)=O)s1 | 682855 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][S][Ring1][Branch2] | c13cc(C)ccc14.c15ccc6s1.C25=O.C6(C)=O.CO3.N24 |
O=C(CN1CCCSc2ccccc21)NC1CC1 | 1188687 | [O][=C][Branch1][P][C][N][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][C][C][C][Ring1][Ring1] | N14CCCSc2ccccc21.O=C3C4.C15CC1.N35 |
CCC1CN(C(=O)c2cnc(-c3cnn(C)c3)s2)CCO1 | 901861 | [C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][N][=C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][S][Ring1][O][C][C][O][Ring2][Ring1][Ring1] | C16CN4CCO1.c15cnc7s1.c17cnn(C)c1.C45=O.CC6 |
Cc1cc(C(C)NC(=O)c2cc(F)cc(Br)c2)c(C)o1 | 1835782 | [C][C][=C][C][Branch2][Ring1][Branch2][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2][=C][Branch1][C][C][O][Ring2][Ring1][Ring1] | c15cc(F)cc(Br)c1.Cc1cc6c(C)o1.C46C.C35=O.N34 |
CNC(=O)COC(=O)c1ccc(COc2ccccc2C#N)o1 | 743319 | [C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][O][Ring1][#C] | c17ccccc1C#N.c18ccc9o1.C4(=O)C5.C38=O.CN4.O35.C69.O67 |
Cc1cc(F)ccc1S(=O)(=O)NCC(=O)c1ccccc1 | 1838475 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1cc(F)ccc1S3(=O)=O.c14ccccc1.C2C4=O.N23 |
Cc1ccccc1CC(=O)NCCc1nc2cccnc2n1C(C)C | 867935 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][Branch1][C][C][C] | c16nc2cccnc2n15.Cc1ccccc17.C7C3=O.C4C6.C5(C)C.N34 |
Cc1ccc(C)c(N2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1 | 1698382 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring1][S][=C][Ring2][Ring1][#Branch1] | Cc1ccc(C)c5c1.c16ccc(C#N)cc1.N15CCN4CC1.C46=O |
CCC(CC)C(O)CNC(=O)NC(C)c1cn(C)nc1C | 1212431 | [C][C][C][Branch1][Ring1][C][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C] | CCC(CC)C(O)C4.c16cn(C)nc1C.C23=O.C56C.N24.N35 |
Cc1nc2c(s1)CCCC2Nc1nccc(C(F)(F)F)n1 | 1455048 | [C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2] | Cc1nc2c(s1)CCCC2N3.c13nccc4n1.C4(F)(F)F |
CN(C)C(=O)N1CCN(C(=O)c2cccc(N)c2O)CC1 | 1402266 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][O][C][C][Ring1][S] | c16cccc(N)c1O.N14CCN5CC1.CN3C.C34=O.C56=O |
Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)Nc1cnc2ccccc2c1 | 1207594 | [C][C][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][NH1][C][=Branch1][C][=O][C][=Ring1][O][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c14cnc2ccccc2c1.Cc1nc6[nH]c(=O)c15.C6(C)(C)C.C35=O.N34 |
O=C(Cn1c(=O)oc2ccccc21)NCCCN1CCCC1=O | 75597 | [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][C][N][C][C][C][C][Ring1][Branch1][=O] | n15c(=O)oc2ccccc21.N16CCCC1=O.O=C3C5.C4CC6.N34 |
Cc1nc(C(NS(=O)(=O)c2ccccc2)c2ccccc2)n[nH]1 | 924441 | [C][C][=N][C][Branch2][Ring1][N][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring2][Ring1][=Branch1] | S4(=O)(=O)c1ccccc1.Cc1nc5n[nH]1.c16ccccc1.C356.N34 |
CC(C)(C)Oc1cc(CNC(=O)c2nccnc2N)ccn1 | 1424972 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][Branch1][S][C][N][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][=C][C][=N][Ring1][P] | c15cc8ccn1.c17nccnc1N.CC4(C)C.C37=O.O45.C68.N36 |
CC(C)C(=O)c1cc2c(cc1NC(=O)C1CC1)OCCO2 | 185337 | [C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][O][C][C][O][Ring1][=C] | c16cc2c(cc14)OCCO2.CC(C)C6=O.C35=O.C15CC1.N34 |
CC(=O)Nc1cc(C(=O)NCc2ccccc2F)ccc1C | 275304 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][C][=C][Ring1][P][C] | c16cc7ccc1C.c18ccccc1F.CC3=O.C47=O.N36.N45.C58 |
CCc1onc(C)c1NC(=O)C(C)c1ccc(OC)cc1 | 1326566 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c15onc(C)c14.c16ccc3cc1.C2(=O)C6C.CC5.N24.O3C |
CN(C)c1cccc(C(=O)NCCc2ccoc2)c1 | 1393060 | [C][N][Branch1][C][C][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][S] | c15cccc6c1.c17ccoc1.CN5C.C36=O.C4C7.N34 |
Cc1cccc(NC(=O)Cc2csc(NC(=O)C3CC3)n2)n1 | 411438 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=N][Ring1][O][=N][Ring2][Ring1][Branch1] | Cc1cccc6n1.c19csc7n1.C4(=O)C9.C58=O.C18CC1.N46.N57 |
Cc1csc(NC(=O)N2CCN(S(C)(=O)=O)CC2)n1 | 582222 | [C][C][=C][S][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][=N][Ring2][Ring1][C] | N14CCN5CC1.Cc1csc6n1.S5(C)(=O)=O.C34=O.N36 |
COc1ccc2cc(CNc3cccc(-n4nnnc4C)c3)ccc2c1 | 1564146 | [C][O][C][=C][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=C][C][=C][C][Branch1][=Branch2][N][N][=N][N][=C][Ring1][Branch1][C][=C][Ring1][N][C][=C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2] | c15ccc2cc8ccc2c1.c17cccc9c1.n19nnnc1C.CO5.C68.N67 |
O=S(=O)(c1ccccc1)N1CCn2nc(-c3ccccc3)nc2C1 | 1175315 | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][Ring1][#C] | N14CCn2nc5nc2C1.O=S4(=O)c1ccccc1.c15ccccc1 |
Cc1cccc(NC2C(=O)Nc3cc(F)ccc32)c1C | 321304 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][O][=C][Ring2][Ring1][C][C] | N4C1C(=O)Nc2cc(F)ccc21.Cc1cccc4c1C |
CCOC(=O)c1csc(-c2ccc(OC)c(N)c2)n1 | 1672719 | [C][C][O][C][=Branch1][C][=O][C][=C][S][C][Branch1][S][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][N][=C][Ring1][=Branch2][=N][Ring1][=C] | c17ccc5c(N)c1.c16csc7n1.C36=O.CC4.O34.O5C |
CC1CN(C2CCN(C(=O)NC3CCCCC3)CC2)CCO1 | 1896205 | [C][C][C][N][Branch2][Ring1][Branch2][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#C][C][C][O][Ring2][Ring1][Branch1] | CC1CN6CCO1.C16CCN4CC1.C17CCCCC1.C45=O.N57 |
CC(CO)(NC(=O)NCC(C)(C)N1CCOCC1)C1CCCCC1 | 1311927 | [C][C][Branch1][Ring1][C][O][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1] | N16CCOCC1.C17CCCCC1.CC47CO.C5C6(C)C.C23=O.N24.N35 |
O=C(NCCc1c(F)cccc1Cl)NCC1CCCC(O)C1 | 1460662 | [O][=C][Branch1][S][N][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][N][C][C][C][C][C][C][Branch1][C][O][C][Ring1][#Branch1] | c17c(F)cccc1Cl.C16CCCC(O)C1.O=C23.C4C7.N24.N35.C56 |
Cc1nc(CC(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cs1 | 885154 | [C][C][=N][C][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring1][N][=C][S][Ring2][Ring1][=Branch1] | N14CC2CC(C1)c1cccc(=O)n1C2.Cc1nc5cs1.C5C4=O |
CN(C)C(=O)CN1CCN(C(=O)c2cc(Cl)ccn2)CC1 | 497635 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1][C][C][Ring1][#C] | N15CCN4CC1.c16cc(Cl)ccn1.C3(=O)C5.CN3C.C46=O |
COc1cccc(C(=O)N2CCN=C2N2CCN(C)CC2)c1OC | 876563 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][=C][Ring1][Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2][O][C] | N13CCN=C1N1CCN(C)CC1.c14cccc6c15.C36=O.CO4.O5C |
CC(NC(=O)NCCc1ccc(-n2cccn2)cc1)C1CCCO1 | 1165340 | [C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][C][C][C][O][Ring1][Branch1] | c18ccc9cc1.n19cccn1.C17CCCO1.CC57.C34=O.C6C8.N35.N46 |
CNc1snc(C)c1C(=O)Nc1cc(Cl)c(N)c(Cl)c1 | 397050 | [C][N][C][S][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][N][C][Branch1][C][Cl][=C][Ring1][=Branch2] | c14cc(Cl)c(N)c(Cl)c1.c13snc(C)c15.C25=O.CN3.N24 |
COc1cccc(C2(CNC(=O)Cc3ccc[nH]3)CCCC2)c1 | 1376563 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][C][C][C][Ring1][#C][=C][Ring2][Ring1][Branch1] | c15cccc9c1.C189CCCC1.c17ccc[nH]1.C4(=O)C7.CO5.C68.N46 |
CNC(=O)Cc1ccc(NS(=O)(=O)c2cccc(C)c2)cc1 | 1613490 | [C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring1][P] | S4(=O)(=O)c1cccc(C)c1.c16ccc5cc1.C3(=O)C6.CN3.N45 |
CC(C)c1nnc2n1CCN(C(=O)C1Cc3cc(Cl)ccc3O1)C2 | 953035 | [C][C][Branch1][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][Ring2][Ring1][C] | c16nnc2n1CCN4C2.C15Cc2cc(Cl)ccc2O1.CC6C.C45=O |
O=C(NCCn1nc(-c2ccco2)ccc1=O)c1cccc(Cl)c1 | 183971 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][Ring1][O][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | n16nc7ccc1=O.c15cccc(Cl)c1.c17ccco1.O=C35.C4C6.N34 |
CCn1ccc2oc(C)c(C(=O)NCc3ccco3)c2c1=O | 871835 | [C][C][N][C][=C][C][O][C][Branch1][C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=Ring1][#C][C][Ring2][Ring1][Ring1][=O] | n17ccc2oc(C)c6c2c1=O.c18ccco1.C46=O.CC7.N45.C58 |
CCn1cc(NC(=O)CCc2nnc(-c3ccoc3C)o2)cn1 | 540189 | [C][C][N][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][=N][N][=C][Branch1][=Branch2][C][C][=C][O][C][=Ring1][Branch1][C][O][Ring1][O][C][=N][Ring2][Ring1][Branch1] | n16cc5cn1.c17nnc8o1.c18ccoc1C.C4(=O)CC7.CC6.N45 |
COC(=O)CSc1cc(N2CC(C)CC(C)C2)ncn1 | 1055361 | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][Branch1][#C][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][Branch2][=N][C][=N][Ring1][=C] | N15CC(C)CC(C)C1.c16cc5ncn1.C3(=O)C4.CO3.S46 |
Cc1n[nH]c(C)c1C1CCCN1C(=O)NCC(C)(C)c1ccncc1 | 1483230 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1n[nH]c(C)c16.C16CCCN12.c15ccncc1.C4C5(C)C.C23=O.N34 |
CCc1nc2n(n1)CCCC2NC(=O)CNC(=O)c1cccs1 | 1308775 | [C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c17nc2n(n1)CCCC2N3.c16cccs1.C3(=O)C5.C46=O.CC7.N45 |
CC(C)C1CN(S(=O)(=O)c2ccccc2)CC1NC(=O)N(C)C | 1916739 | [C][C][Branch1][C][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][N][C][=Branch1][C][=O][N][Branch1][C][C][C] | S5(=O)(=O)c1ccccc1.C17CN5CC16.CC7C.C34=O.N4(C)C.N36 |
Cc1cc(C(=O)Nc2ccc(Cl)cn2)c2c(=O)[nH]n(C)c2n1 | 934111 | [C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][C][=Branch1][C][=O][NH1][N][Branch1][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][Branch1] | Cc1cc5c2c(=O)[nH]n(C)c2n1.c14ccc(Cl)cn1.C35=O.N34 |
COC(=O)c1sc(NC(=O)c2ccc(C)c(F)c2)nc1C1CC1 | 1328265 | [C][O][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][=N][C][=Ring1][S][C][C][C][Ring1][Ring1] | c17ccc(C)c(F)c1.c16sc5nc18.C36=O.C47=O.C18CC1.CO3.N45 |
Cc1ccc(F)c(C(=O)Nc2sc(C)c(C)c2C(N)=O)c1 | 1125585 | [C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][Ring2] | Cc1ccc(F)c5c1.c14sc(C)c(C)c16.C35=O.C6(N)=O.N34 |
COc1ccccc1NCC(=O)Nc1ccc(F)cc1 | 40254 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c13ccccc15.c16ccc(F)cc1.C4C2=O.CO3.N45.N26 |
Cc1nn(C(C)C)c(C)c1NCc1ccccc1Cl | 494294 | [C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][=Branch2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | Cc1nn4c(C)c13.c15ccccc1Cl.C4(C)C.N23.C25 |
COc1ccc(Br)cc1NC(=O)Cc1ccc[nH]1 | 1375688 | [C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1] | c13ccc(Br)cc14.c15ccc[nH]1.C2(=O)C5.CO3.N24 |
O=C(Nc1cccc(O)c1)C1CC(=O)N(C2CCOCC2)C1 | 1398462 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N] | c14cccc(O)c1.C15CC(=O)N6C1.C16CCOCC1.O=C35.N34 |
Cc1cc(C)c(OC(=O)Cc2ccc(C)nc2)c(C)c1 | 797864 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | Cc1cc(C)c4c(C)c1.c15ccc(C)nc1.C3(=O)C5.O34 |
CCc1nc(COC(=O)c2cc3c(C)nn(C)c3s2)cs1 | 360562 | [C][C][C][=N][C][Branch2][Ring1][=Branch2][C][O][C][=Branch1][C][=O][C][=C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][S][Ring1][#Branch2][=C][S][Ring2][Ring1][Ring1] | c16cc2c(C)nn(C)c2s1.c17nc8cs1.C46=O.CC7.C58.O45 |
NC(=O)C(Nc1ncnc2sc3c(c12)CCC3)c1ccccc1 | 183268 | [N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][N][C][=N][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ncnc2sc3c(c12)CCC3.c16ccccc1.NC(=O)C46.N45 |
O=C(COCC1CCCO1)NCC(O)c1ccccc1 | 1836773 | [O][=C][Branch1][O][C][O][C][C][C][C][C][O][Ring1][Branch1][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccccc1.C16CCCO1.O=C2C3.C5C7O.O34.C46.N25 |
Cc1nc(CN2CCc3ncnc(-c4ccoc4)c3CC2)cs1 | 1498285 | [C][C][=N][C][Branch2][Ring1][#Branch2][C][N][C][C][C][=N][C][=N][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O][C][C][Ring1][S][=C][S][Ring2][Ring1][=Branch1] | N15CCc2ncnc7c2CC1.Cc1nc6cs1.c17ccoc1.C56 |
CNS(=O)(=O)c1ccc(NC(=O)c2csc3ccccc23)cc1 | 1595389 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | S5(=O)(=O)c1ccc6cc1.c17csc2ccccc12.C47=O.CN5.N46 |
CN(C)S(=O)(=O)N1CC2CC(NC(=O)c3cccs3)C1C2 | 1574187 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][=C][C][Ring1][=N] | CN(C)S(=O)(=O)N1CC2CC5C1C2.c16cccs1.C46=O.N45 |
Cc1noc(C2CCN(C(=O)C3CC3c3ccccc3)CC2)n1 | 1821784 | [C][C][=N][O][C][Branch2][Ring1][=N][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][=N][Ring2][Ring1][=Branch1] | C16CCN4CC1.Cc1noc6n1.c17ccccc1.C15CC17.C45=O |
CN(C)C(=O)c1cc(NC(=O)c2cccc(Cl)c2)c(=O)n(C)c1 | 505285 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring2][Ring1][C] | c16cc5c(=O)n(C)c1.c17cccc(Cl)c1.CN3C.C36=O.C47=O.N45 |
O=C(NCC(F)(F)F)c1cccnc1SC1CCCC1 | 1842600 | [O][=C][Branch1][O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][C][C][C][C][Ring1][Branch1] | c14cccnc15.C3C(F)(F)F.C16CCCC1.O=C24.N23.S56 |
CCOc1cccc(NS(=O)(=O)c2ccc(C(N)=O)cc2)c1 | 762005 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring1] | S5(=O)(=O)c1ccc7cc1.c14cccc6c1.C7(N)=O.CC3.O34.N56 |
CCOc1cc(NCc2cccnc2)nc(C2CCCO2)n1 | 1245236 | [C][C][O][C][=C][C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][=N][Ring2][Ring1][Ring1] | c14cc6nc8n1.c17cccnc1.C18CCCO1.CC3.O34.N56.C57 |
CCc1onc(C)c1NC(=O)NCC(C)Cn1nc(C)cc1C | 1329286 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C] | c17onc(C)c15.n16nc(C)cc1C.C4C(C)C6.C23=O.CC7.N25.N34 |
COCCn1nc(C(=O)N2CCC(C)CC2)ccc1=O | 1819350 | [C][O][C][C][N][N][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][Ring1][#C][=O] | n16nc5ccc1=O.N13CCC(C)CC1.C4C6.C35=O.CO4 |
CC(C)N(CC(F)F)C(=O)Nc1cccc(OCC2CCCO2)c1 | 1461846 | [C][C][Branch1][C][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][C][C][C][C][O][Ring1][Branch1][=C][Ring1][=N] | c19cccc6c1.C1%10CCCO1.C8C(F)F.CC7C.N378.C34=O.N49.O56.C5%10 |
CN1c2ccccc2CC(C(=O)N2CCOCC2)c2ccccc21 | 114225 | [C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | CN1c2ccccc2CC(C3=O)c2ccccc21.N13CCOCC1 |
CCCc1c(C(=O)N2CCOCC2)nnn1-c1ccccc1 | 215277 | [C][C][C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][N][=N][N][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15c4nnn16.N13CCOCC1.c16ccccc1.CCC5.C34=O |
COc1ccc(F)c(NC(=O)NCc2cc(C#N)ccc2F)c1 | 1311001 | [C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][F][=C][Ring2][Ring1][Branch1] | c18cc(C#N)ccc1F.c15ccc(F)c7c1.C34=O.CO5.N37.N46.C68 |
C#CCCN1CCN(C(=O)c2cc3ccccc3oc2=O)CC1 | 857640 | [C][#C][C][C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][C][C][Ring2][Ring1][Ring1] | c16cc2ccccc2oc1=O.N15CCN4CC1.C#CCC5.C46=O |
COc1ccc(CNC(=O)NCc2sc(C)nc2C)cc1OC | 1287917 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring1][O][C] | c15ccc%10cc16.c19sc(C)nc1C.C34=O.CO5.C7%10.N37.N48.C89.O6C |
CC1CCC(C(=O)N2CCOC3CCCCC32)O1 | 1366313 | [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][O][Ring1][P] | N14CCOC2CCCCC21.CC1CCC5O1.C45=O |
CN(CC(=O)OCc1cccc(C(N)=O)c1)C(=O)c1ccccc1 | 631776 | [C][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18cccc6c1.c17ccccc1.C5C2=O.CN35.C6(N)=O.C37=O.O24.C48 |
COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)oc(=O)n3C)c1 | 1798801 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1] | c17ccc2c(c1)oc(=O)n2C.c15cc6cc8c1.C48=O.CO5.O6C.N47 |
Cc1nc(C)c(CC(=O)NC2CCCC2OCc2ccccc2)s1 | 1564918 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][#Branch1] | Cc1nc(C)c7s1.C16CCCC15.c18ccccc1.C7C3=O.N36.O45.C48 |
CCc1ccc(S(=O)(=O)NCC2CN3CCCCC3CO2)s1 | 1383542 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][O][Ring1][#Branch2][S][Ring2][Ring1][Ring2] | C16CN2CCCCC2CO1.c17ccc(S5(=O)=O)s1.CC7.N45.C46 |
CC12CC(NC(=O)N1c1cccc(F)c1)c1ccccc1O2 | 28679 | [C][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Branch1] | CC12CC(NC(=O)N13)c1ccccc1O2.c13cccc(F)c1 |
O=C(OCC(=O)c1ccccc1F)c1ccc(NC(=O)C2CC2)cc1 | 379270 | [O][=C][Branch1][S][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N] | c19ccccc1F.c18ccc6cc1.C5C9=O.O=C38.C47=O.C17CC1.O35.N46 |
CC1CN(C(=O)CS(=O)(=O)c2ccccn2)CC(C)O1 | 1172455 | [C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][Ring1] | C3(=O)CS(=O)(=O)c1ccccn1.CC1CN3CC(C)O1 |
COC(=O)C1=C(C)NC(=O)NC1c1ccc(Cl)cc1 | 4126 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | C2(=O)C1=C(C)NC(=O)NC13.c13ccc(Cl)cc1.CO2 |
COC(=O)Cc1c(C(=O)OC)nnn1-c1ccccc1C#N | 68436 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][N][=N][N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N] | c16ccccc1C#N.c15c4nnn16.C2(=O)C5.C34=O.CO2.O3C |
COC(=O)C(CC(C)C)NC(=O)c1ccc(NC(N)=O)cc1 | 374638 | [C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2] | C2(=O)C5CC(C)C.c17ccc6cc1.C37=O.C4(N)=O.CO2.N35.N46 |
COC(=O)c1ccc(CN(C)C(=O)CSc2ccccc2)cc1 | 991195 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c17ccc8cc1.c19ccccc1.C4(=O)C6.C37=O.N45C.CO3.C58.S69 |
O=C(Nc1cccnc1-n1cncn1)N(CC1CCCCC1)C1CC1 | 904018 | [O][=C][Branch1][P][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=N][C][=N][Ring1][Branch1][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c15cccnc18.C17CCCCC1.n18cncn1.O=C23.N346.C16CC1.N25.C47 |
COc1ccc(NC(=O)c2cccc(Cn3cncn3)c2)cc1OC | 449065 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][=C][Ring1][N][C][=C][Ring2][Ring1][Branch1][O][C] | c15ccc7cc16.c18cccc%10c1.n19cncn1.C48=O.CO5.N47.C9%10.O6C |
O=C(NCc1ccccn1)C1CCN(c2nnc3ccccn23)CC1 | 876935 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][N][Branch1][=C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C] | c16nnc2ccccn12.C17CCN6CC1.c18ccccn1.O=C47.N45.C58 |
CCC(CC)CC(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1 | 1352557 | [C][C][C][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][N][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][Branch2][=C][Ring1][N] | c14ccc2[nH]nc5c2c1.CCC(CC)CC3=O.C5(N)=O.N34 |
CC(C)(C)OC(=O)N1CCC(O)(c2c[nH]cn2)CC1 | 390649 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch1][Branch2][C][=C][NH1][C][=N][Ring1][Branch1][C][C][Ring1][N] | N14CCC6(O)CC1.c16c[nH]cn1.CC5(C)C.C34=O.O35 |
CCc1ccc(-c2nnn(CC(=O)NC3(C#N)CCCCC3)n2)cc1 | 149085 | [C][C][C][=C][C][=C][Branch2][Ring1][=N][C][N][=N][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][C][C][C][Ring1][Branch2][N][=Ring1][P][C][=C][Ring2][Ring1][#Branch1] | C15(C#N)CCCCC1.c17ccc8cc1.c18nnn6n1.C6C4=O.CC7.N45 |
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