SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCOc1cc(F)ccc1NC(=O)NCC(=O)NCc1ccco1 | 606106 | [C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | c16cc(F)ccc19.c1%10ccco1.C7C4=O.C23=O.CC5.O56.N29.N37.N48.C8%10 |
O=C(c1ccc(S(=O)(=O)NC2CC2)cc1)N1CCCCC1 | 295049 | [O][=C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][=N][N][C][C][C][C][C][Ring1][=Branch1] | c16ccc(S4(=O)=O)cc1.N13CCCCC1.O=C36.C15CC1.N45 |
CC(C)CCCCNC(=O)N1CCC(C(C)O)C1 | 1488080 | [C][C][Branch1][C][C][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][C][O][C][Ring1][Branch2] | CC(C)CCCC4.N13CCC5C1.C23=O.C5(C)O.N24 |
NC(=O)CCCNC(=O)c1cccc(OC(F)F)c1 | 578936 | [N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2] | c15cccc3c1.NC(=O)CCC4.O3C(F)F.C25=O.N24 |
CCCNC(=O)c1cc(NC(=O)c2ccco2)n(C)n1 | 1820678 | [C][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][N][Branch1][C][C][N][=Ring1][=C] | c17cc6n(C)n1.c18ccco1.CCC5.C37=O.C48=O.N35.N46 |
CC(=O)NC(C(=O)NCc1ccnc(-n2cccn2)c1)C1CCCC1 | 531211 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][C][C][C][C][C][Ring1][Branch1] | c18ccnc9c1.C57C4=O.n19cccn1.C17CCCC1.CC3=O.N35.N46.C68 |
COC(=O)C1CCN(C(=O)c2ccccc2Oc2cccnc2)CC1 | 1665507 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1] | C17CCN4CC1.c18ccccc15.c16cccnc1.C37=O.C48=O.CO3.O56 |
CC(NC(=O)NCc1cc(Br)cs1)c1ccccn1 | 581531 | [C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | c17cc(Br)cs1.c16ccccn1.CC46.C23=O.N24.N35.C57 |
O=C(COCC1CC1)NC1CCSc2ccccc21 | 812696 | [O][=C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][N][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N3C1CCSc2ccccc21.O=C3C4.C16CC1.O45.C56 |
CC1(C)CNC(=O)c2nc(C3CCCOC3)[nH]c2C1 | 1746400 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][C][C][C][O][C][Ring1][=Branch1][NH1][C][=Ring1][O][C][Ring2][Ring1][C] | CC1(C)CNC(=O)c2nc4[nH]c2C1.C14CCCOC1 |
O=C(Nc1ccccc1)c1cc2cn(C3CC3)cc2s1 | 875371 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][Branch2][S][Ring1][O] | c16cc2cn7cc2s1.c15ccccc1.O=C46.C17CC1.N45 |
CCC(Oc1ccccc1F)C(=O)Nc1ccc2c(c1)COC2 | 1407644 | [C][C][C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1] | c16ccc2c(c1)COC2.c15ccccc1F.CCC4C3=O.O45.N36 |
CCC(=O)N1CCC(C(=O)Nc2ccc(Cl)cn2)CC1 | 526578 | [C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][Ring1][S] | N13CCC6CC1.c15ccc(Cl)cn1.CCC3=O.C46=O.N45 |
Cc1cc(C(=O)Nc2cc(Cl)ccc2C#N)c2cnn(C)c2n1 | 478668 | [C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][#N][=C][C][=N][N][Branch1][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | Cc1cc5c2cnn(C)c2n1.c14cc(Cl)ccc1C#N.C35=O.N34 |
Cc1noc(C)c1CC(=O)N1CCN(S(C)(=O)=O)CC1 | 529169 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2] | Cc1noc(C)c14.N12CCN3CC1.C4C2=O.S3(C)(=O)=O |
CCOc1ncccc1CNC(=O)c1cccc(N2CCCC2=O)c1 | 410280 | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N] | c15ncccc18.c17cccc9c1.N19CCCC1=O.C37=O.CC4.O45.C68.N36 |
CCc1nnc(NC(=O)c2cc(C)sc2C)s1 | 261166 | [C][C][C][=N][N][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][S][Ring1][#C] | c15cc(C)sc1C.c16nnc4s1.C35=O.CC6.N34 |
CCc1ccc(C(=O)C2CCN(S(=O)(=O)CC)CC2)cc1 | 714332 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][N][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c16ccc5cc1.C14CCN3CC1.S3(=O)(=O)CC.C45=O.CC6 |
Cc1nc(CCc2ccccc2Br)cc(=O)[nH]1 | 1248554 | [C][C][=N][C][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=C][C][=Branch1][C][=O][NH1][Ring1][S] | Cc1nc3cc(=O)[nH]1.c14ccccc1Br.C3C4 |
O=C(Cn1c(=O)oc2ccccc21)N1CCNCC1 | 305363 | [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][N][C][C][Ring1][=Branch1] | n14c(=O)oc2ccccc21.N13CCNCC1.O=C3C4 |
CC(C)CCNC(=O)c1nnc(Cc2ccccc2Cl)o1 | 196778 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][Ring1][=N] | c17ccccc1Cl.c15nnc6o1.CC(C)CC4.C35=O.N34.C67 |
COc1cc(CNC(=O)CNC(=O)C2CCCC2)ccn1 | 443133 | [C][O][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][=C][C][=N][Ring2][Ring1][Ring1] | c15cc9ccn1.C18CCCC1.C3(=O)C7.C48=O.CO5.C69.N36.N47 |
O=C(NCC(O)c1ccc(Br)cc1)C1CC1 | 709133 | [O][=C][Branch2][Ring1][C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1] | c15ccc(Br)cc1.C3C5O.O=C24.C14CC1.N23 |
CC(C)(NC(=O)c1cc(-c2ccccc2)no1)C(N)=O | 781106 | [C][C][Branch1][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][Branch1][C][N][=O] | CC4(C)C(N)=O.c15cc6no1.c16ccccc1.C35=O.N34 |
CCc1noc(CC)c1CNC(=O)Cc1cccc(OC)c1 | 1302482 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] | c15noc6c17.c18cccc3c1.C2(=O)C8.CC5.C6C.C47.N24.O3C |
CS(=O)(=O)Nc1cc(-c2ccccc2)sc1C(N)=O | 1761159 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][O][C][Branch1][C][N][=O] | c14cc6sc15.c16ccccc1.CS3(=O)=O.C5(N)=O.N34 |
CCC(CC)NC(=O)c1ccccc1C#CCCO | 491613 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#C][C][C][O] | c14ccccc1C#CCCO.CCC3CC.C24=O.N23 |
COc1ccc(Cl)cc1C(=O)NCCCOC(C)C | 128720 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][O][C][Branch1][C][C][C] | c15ccc(Cl)cc17.C6CC3.C27=O.C4(C)C.CO5.N26.O34 |
O=C(c1ccc(-c2ccccc2)cc1)N1CCC2(CC1)OCCCO2 | 703029 | [O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] | N13CCC2(CC1)OCCCO2.c14ccc5cc1.c15ccccc1.O=C34 |
CCn1ncc(-c2cc(Cl)ccc2C)c(C#N)c1=O | 1142830 | [C][C][N][N][=C][C][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=C][Branch1][Ring1][C][#N][C][Ring1][S][=O] | n13ncc4c(C#N)c1=O.c14cc(Cl)ccc1C.CC3 |
CCCCC(=O)Nc1sc2c(c1C(N)=O)CCC2 | 1770095 | [C][C][C][C][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][=Branch2][C][=Ring1][Branch1][C][Branch1][C][N][=O][C][C][C][Ring1][=Branch2] | c14sc2c(c15)CCC2.CCCCC3=O.C5(N)=O.N34 |
CCOC(=O)c1ncn(-c2ccccc2OC)c1N | 595582 | [C][C][O][C][=Branch1][C][=O][C][N][=C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Ring1][=N][N] | c16ncn7c1N.c17ccccc15.C36=O.CC4.O34.O5C |
CCOc1ccc(C(=O)N2CCCC(CNC(C)=O)C2)cc1 | 909665 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch2][C][N][C][Branch1][C][C][=O][C][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c16ccc8cc1.N13CCCC9C1.C38=O.C4(C)=O.CC5.O56.C79.N47 |
CCn1ccc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)n1 | 138763 | [C][C][N][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][=N][Ring2][Ring1][Branch1] | c16ccc8cc1.n19ccc7n1.N15CCCC1.C47=O.C58=O.CC9.N46 |
COc1ccccc1-n1cnnc1SCC(=O)N(C)CC1CC1 | 739694 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Ring1][Ring1] | c13ccccc17.n17cnnc18.C5C2=O.N24C.C16CC1.CO3.S58.C46 |
CN(CC(=O)Nc1ccccc1)C(=O)CCSc1ccccn1 | 1903445 | [C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1] | c16ccccc1.c17ccccn1.C3(=O)CC5.C4C2=O.CN34.N26.S57 |
Cc1ncc(C(=O)N2CCN(c3ccc(C(N)=O)cc3)CC2)s1 | 997291 | [C][C][=N][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][C][Ring1][#C][S][Ring2][Ring1][=Branch1] | N14CCN5CC1.c15ccc7cc1.Cc1ncc6s1.C46=O.C7(N)=O |
COc1cccc2c1OCC(CNC(=O)C1CCCC1)C2 | 1451482 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][Ring1][#C] | c14cccc2c1OCC7C2.C16CCCC1.C36=O.CO4.C57.N35 |
Nc1nc(C(=O)Nc2ccc(OC(F)F)cc2)n[nH]1 | 754311 | [N][C][=N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][NH1][Ring2][Ring1][C] | c15ccc4cc1.Nc1nc6n[nH]1.O4C(F)F.C36=O.N35 |
COc1ccc(CO)cc1OCc1cccc(F)c1 | 322235 | [C][O][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c13ccc5cc14.c16cccc(F)c1.CO3.C5O.O24.C26 |
CC(=O)N1CCCN(C(=O)Cn2c(C)cc3ccccc32)CC1 | 1841244 | [C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2] | n16c(C)cc2ccccc21.N14CCCN5CC1.C5(=O)C6.CC4=O |
Cc1ccc(Cl)c(OCn2cc(Cl)c(N)n2)c1 | 56775 | [C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][S][O][C][N][C][=C][Branch1][C][Cl][C][Branch1][C][N][=N][Ring1][#Branch1][=C][Ring1][S] | Cc1ccc(Cl)c3c1.n14cc(Cl)c(N)n1.O3C4 |
Cc1cc(C)n2nc(CC(=O)OCCc3cccs3)nc2n1 | 916930 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch1][S][C][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][S][Ring1][Branch1][N][=C][Ring1][S][N][=Ring2][Ring1][Branch1] | Cc1cc(C)n2nc6nc2n1.c17cccs1.C6C4=O.C5C7.O45 |
CC(COCC(F)(F)F)NS(=O)(=O)c1ccc(Cl)cc1 | 686424 | [C][C][Branch1][N][C][O][C][C][Branch1][C][F][Branch1][C][F][F][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | S5(=O)(=O)c1ccc(Cl)cc1.C3C(F)(F)F.CC4C2.O23.N45 |
Cc1nc(CCN2CCOC2=O)sc1C(=O)Nc1ccccc1 | 612257 | [C][C][N][=C][Branch1][O][C][C][N][C][C][O][C][Ring1][Branch1][=O][S][C][=Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nc7sc15.N16CCOC1=O.c14ccccc1.C7C6.C35=O.N34 |
Cc1cnc2c(c1)N(C(=O)c1sccc1C)CCO2 | 1481473 | [C][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][C][C][O][Ring1][#C] | Cc1cnc2c(c1)N3CCO2.c14sccc1C.C34=O |
O=C(Cc1ccc2c(c1)CCCC2)N1CCN(CCO)CC1 | 1088789 | [O][=C][Branch2][Ring1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2] | c15ccc2c(c1)CCCC2.N13CCN4CC1.O=C3C5.C4CO |
COc1ccc(C(NC(=O)CCc2nc(C)no2)C(C)C)cc1 | 1198468 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1] | c14ccc7cc1.c16nc(C)no1.C57C(C)C.C3(=O)CC6.CO4.N35 |
CC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2)cc1 | 1598793 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C] | c15ccc(S3(=O)=O)cc1.c14ccc(F)c(F)c1.CC5=O.N34 |
O=C(Cn1nc(-c2ccccc2)ccc1=O)c1ccccc1 | 1606428 | [O][=C][Branch2][Ring1][Branch1][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring1][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | n14nc5ccc1=O.c15ccccc1.c13ccccc1.O=C3C4 |
CC(C)(C)OC(=O)N1CCCC1CCC(=O)NC1CC=CC1 | 1481384 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][Ring1][Branch1] | N13CCCC17.C7CC4=O.C16CC=CC1.CC5(C)C.C23=O.O25.N46 |
CC(C)C(C)NC(=O)c1ccc(N2CCCS2(=O)=O)cc1 | 262994 | [C][C][Branch1][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][C][=C][Ring1][=N] | c16ccc5cc1.N15CCCS1(=O)=O.CC(C)C4C.C36=O.N34 |
CCOC(=O)c1cc2c(=O)n(C)c(=O)n(C)c2nc1C | 34166 | [C][C][O][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][#Branch2][N][=C][Ring1][=C][C] | c15cc2c(=O)n(C)c(=O)n(C)c2nc1C.C35=O.CC4.O34 |
O=c1onc(-c2ncccn2)n1Cc1ccc(-n2ccnc2)nc1 | 1023018 | [O][=C][O][N][=C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][N][Ring1][O][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][O] | O=c1onc6n13.c14ccc5nc1.c16ncccn1.n15ccnc1.C34 |
NC(=O)CCN(C(=O)c1ccc(NC2CC2)nc1)c1ccccc1 | 950898 | [N][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][N][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18ccc5nc1.c16ccccc1.NC(=O)CC4.N346.C38=O.C17CC1.N57 |
CCCc1onc(C)c1C(=O)NC(C)(C#N)C(C)C | 1463014 | [C][C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][Ring1][C][#N][C][Branch1][C][C][C] | c15onc(C)c14.C3(C)(C#N)C(C)C.CCC5.C24=O.N23 |
CCn1cc(NC(=O)CCc2ccsc2)ccc1=O | 627734 | [C][C][N][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][Ring1][S][=O] | n15cc4ccc1=O.C3(=O)CC6.c16ccsc1.CC5.N34 |
CC(O)CCN(C)C(=O)NCc1ccnc(OC2CCC2)c1 | 1912003 | [C][C][Branch1][C][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O] | c19ccnc5c1.CC(O)CC7.C16CCC1.N37C.C34=O.N48.C89.O56 |
CCc1c(C)sc(NC(=O)c2cc(C)oc2C)c1C(N)=O | 398931 | [C][C][C][=C][Branch1][C][C][S][C][Branch1][P][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][=C][Ring1][S][C][Branch1][C][N][=O] | c17c(C)sc4c16.c15cc(C)oc1C.C35=O.C6(N)=O.CC7.N34 |
Cc1c(C)c2cc(Cl)c(OCC(=O)N(C)C)cc2oc1=O | 38992 | [C][C][=C][Branch1][C][C][C][=C][C][Branch1][C][Cl][=C][Branch1][N][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][=C][O][C][Ring2][Ring1][Ring1][=O] | Cc1c(C)c2cc(Cl)c5cc2oc1=O.C4C3=O.N3(C)C.O45 |
O=C1CC2(CCN(C(=O)c3cc(C4CC4)on3)C2)Oc2ccccc21 | 1525366 | [O][=C][C][C][Branch2][Ring1][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][N][=Ring1][Branch2][C][Ring1][#C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2] | O=C1CC2(CCN5C2)Oc2ccccc21.c16cc7on1.C56=O.C17CC1 |
O=C(c1cccc2ncccc12)N1CCCN(c2cccnn2)CC1 | 956322 | [O][=C][Branch1][#C][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][N][=N][Ring1][=Branch1][C][C][Ring1][=N] | c15cccc2ncccc12.N13CCCN4CC1.c14cccnn1.O=C35 |
COc1cc(-c2ccc(-n3cccn3)cc2)cc(OC)c1OC | 914919 | [C][O][C][=C][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] | c14cc8cc5c16.c18ccc7cc1.n17cccn1.CO4.O5C.O6C |
COC(=O)C(C)N1CCN(C(=O)C2CCCO2)CC1 | 744695 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N] | N15CCN4CC1.C3(=O)C5C.C16CCCO1.C46=O.CO3 |
O=C(CC1CC1)N1CC2CN(c3ncccn3)CC2C1 | 1509307 | [O][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][N][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][O][C][Ring1][=C] | N14CC2CN5CC2C1.c15ncccn1.O=C4C6.C16CC1 |
Cc1ccc(NC(=O)NCCOc2ccc3c(c2)OCO3)cc1 | 627063 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | c17ccc2c(c1)OCO2.Cc1ccc9cc1.C45=O.C8C6.N49.N58.O67 |
COc1ccc(O)c(C(=O)OCC(=O)C(C)(C)C)c1 | 284632 | [C][O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][P] | c14ccc(O)c5c1.C3C(=O)C(C)(C)C.C25=O.CO4.O23 |
Cc1cc(C)cc(NC(=O)COC(=O)c2ccncc2)c1 | 70571 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | Cc1cc6cc(C)c1.c17ccncc1.C4(=O)C5.C37=O.N46.O35 |
COc1ccc(Oc2cc(CNC(=O)c3cccn3C)ccn2)cc1 | 1224868 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=N][Ring1][S][C][=C][Ring2][Ring1][#Branch1] | c16ccc7cc1.c15cc%10ccn1.c19cccn1C.C49=O.CO6.O57.C8%10.N48 |
CCNc1cnn(CCOc2ccc(Cl)cc2)c(=O)c1Cl | 439408 | [C][C][N][C][C][=N][N][Branch1][#C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][P][Cl] | c16cnn7c(=O)c1Cl.c14ccc(Cl)cc1.C7C3.CC5.N56.O34 |
Cc1nn(C)c(C)c1CC(C)C(=O)OC1CCCC1n1cccn1 | 1882241 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1][N][C][=C][C][=N][Ring1][Branch1] | Cc1nn(C)c(C)c14.C4C(C)C2=O.C13CCCC15.n15cccn1.O23 |
Nc1cc(CCC(=O)Nc2ccccc2F)ccc1N1CCCC1 | 421720 | [N][C][=C][C][Branch1][P][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][C][=C][Ring2][Ring1][C][N][C][C][C][C][Ring1][Branch1] | Nc1cc6ccc15.c14ccccc1F.C6CC3=O.N15CCCC1.N34 |
Cc1cc(C(=O)Nc2ccc3c(c2)NC(=O)CO3)c(C)n1C1CC1 | 1042852 | [C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2][=C][Branch1][C][C][N][Ring2][Ring1][Ring2][C][C][C][Ring1][Ring1] | c15ccc2c(c1)NC(=O)CO2.Cc1cc6c(C)n17.C46=O.C17CC1.N45 |
C=CCNC(=O)Nc1cccc(C)c1C(=O)N1CCCC1 | 615325 | [C][=C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | c16cccc(C)c17.N14CCCC1.C=CC5.C23=O.C47=O.N25.N36 |
CC(=O)N1CCc2cc(C(=O)Nc3cc(C)on3)ccc21 | 1666495 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][C] | N14CCc2cc7ccc21.c16cc(C)on1.CC4=O.C57=O.N56 |
COc1cccc(C(=O)CSc2nnnn2C2CCCCC2)c1 | 43831 | [C][O][C][=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][Ring2][Ring1][Branch1] | c13cccc5c1.c17nnnn16.C16CCCCC1.C5(=O)C4.CO3.S47 |
CC1CN(C(=O)Cc2csc(N3CCCC3=O)n2)c2ccccc21 | 1115186 | [C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | CC1CN4c2ccccc21.c15csc6n1.N16CCCC1=O.C4(=O)C5 |
CCCC(=O)N1CCCC1C(=O)OCC(=O)NC | 1720763 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C] | N13CCCC16.CCCC3=O.C5C4=O.C26=O.O25.N4C |
CCn1cc(C(=O)OCc2ccc(OC)c(OC)c2)cn1 | 1067853 | [C][C][N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][Ring1] | c19ccc5c6c1.n18cc7cn1.C37=O.CC8.O34.C49.O5C.O6C |
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)OCc1ccccn1 | 637261 | [C][C][=N][C][=C][Branch1][Ring1][C][#N][C][=N][N][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][N][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1nc2c(C#N)cnn2c(C)c16.c15ccccn1.C6CC3=O.O34.C45 |
COc1cccc(C(=O)Cn2cnc3sc4c(c3c2=O)CCC4)c1 | 239667 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][C][N][C][=N][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][=Branch1] | n17cnc2sc3c(c2c1=O)CCC3.c15cccc6c1.C6(=O)C7.CO5 |
COC(=O)CCCNS(=O)(=O)c1ccc(Br)cc1 | 153665 | [C][O][C][=Branch1][C][=O][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | S4(=O)(=O)c1ccc(Br)cc1.C2(=O)CCC3.CO2.N34 |
CC(C)Oc1ncc(C(=O)NCC2CC2C)cc1Cl | 675869 | [C][C][Branch1][C][C][O][C][=N][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][C][=C][Ring1][=C][Cl] | c15ncc7cc1Cl.C18CC1C.CC4C.C37=O.O45.N36.C68 |
CCS(=O)(=O)c1nnc(-c2ccc(Cl)cc2)n1C | 1042643 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][N][C] | CCS(=O)(=O)c1nnc3n1C.c13ccc(Cl)cc1 |
CCc1noc(-c2cccc(NC(=O)NC(C)Cn3cncn3)c2)n1 | 1928749 | [C][C][C][=N][O][C][Branch2][Ring1][#C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N][C][=N][C][=N][Ring1][Branch1][=C][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch1] | c1%10cccc7c1.c19noc%10n1.n18cncn1.C6(C)C8.C45=O.CC9.N47.N56 |
Cc1ccc(-c2nc(CC(=O)NCc3cnc(C)s3)cs2)o1 | 1571887 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=N][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][=C][N][=C][Branch1][C][C][S][Ring1][=Branch1][=C][S][Ring1][S][O][Ring2][Ring1][Branch1] | Cc1ccc8o1.c18nc6cs1.c17cnc(C)s1.C6C4=O.N45.C57 |
CCOC(=O)c1cccc2[nH]c(=O)n(CCC#N)c12 | 1706903 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][NH1][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][#N][C][Ring1][=C][=Ring1][#Branch2] | c15cccc2[nH]c(=O)n6c12.C6CC#N.C35=O.CC4.O34 |
Cc1cc2c(SCC(=O)NC(C)C(=O)N(C)C)ncnc2s1 | 1383616 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][N][=C][N][=C][Ring2][Ring1][C][S][Ring2][Ring1][Branch1] | Cc1cc2c7ncnc2s1.C5(C)C4=O.C6C3=O.N4(C)C.S67.N35 |
CCN(CC(F)(F)F)C(=O)c1cc(S(C)(=O)=O)ccc1C | 1052314 | [C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][C] | c15cc(S(C)(=O)=O)ccc1C.C4C(F)(F)F.N234.C25=O.CC3 |
COc1ccccc1NS(=O)(=O)c1cc(F)ccc1OC | 205018 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C] | S4(=O)(=O)c1cc(F)ccc13.c12ccccc15.CO2.N45.O3C |
O=C(NCCCO)Nc1ccc(OCC(F)(F)F)nc1 | 829192 | [O][=C][Branch1][=Branch1][N][C][C][C][O][N][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][N] | c17ccc5nc1.C4C(F)(F)F.C6CCO.O=C23.N26.N37.O45 |
CN(CCOC(=O)C1(C)CCOCC1)c1ccccc1 | 1108897 | [C][N][Branch2][Ring1][Ring1][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][O][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C16(C)CCOCC1.c15ccccc1.CN45.C4C3.C26=O.O23 |
Cn1cc(CNC(=O)NCc2ccc3c(c2)CCC3)cn1 | 1683381 | [C][N][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=N][Ring2][Ring1][Ring2] | c19ccc2c(c1)CCC2.Cn1cc8cn1.C45=O.C68.N46.N57.C79 |
Cn1nc(CNC(=O)NC2CCCCCC2)c2ccccc2c1=O | 1391150 | [C][N][N][=C][Branch1][P][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=O] | Cn1nc7c2ccccc2c1=O.C16CCCCCC1.C34=O.C57.N35.N46 |
COCCC(=O)N1CCCCC1CCc1ccccc1 | 1362731 | [C][O][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N12CCCCC14.c15ccccc1.C3CC2=O.C4C5.CO3 |
Cn1cc(S(=O)(=O)NCCCn2cccn2)cn1 | 533789 | [C][N][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=N][Ring1][P] | Cn1cc(S4(=O)=O)cn1.n15cccn1.C3CC5.N34 |
CC(C)N(C(=O)CCc1nc(-c2ccoc2)no1)C1CCC1 | 1185253 | [C][C][Branch1][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=N][O][Ring1][#Branch2][C][C][C][C][Ring1][Ring2] | c16nc7no1.C3(=O)CC6.c17ccoc1.C15CCC1.CC4C.N345 |
Cc1ccc(OCC(=O)n2ccc(C)n2)c(Br)c1 | 31647 | [C][C][=C][C][=C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][Ring1][=Branch1][C][Branch1][C][Br][=C][Ring1][P] | C3C(=O)n1ccc(C)n1.Cc1ccc4c(Br)c1.O34 |
Cc1ncsc1C(=O)N1CCCC1c1ccc2c(c1)OCCCO2 | 623056 | [C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] | c15ccc2c(c1)OCCCO2.Cc1ncsc14.N13CCCC15.C34=O |
COCCN(Cc1ccccc1)C(=O)c1cc(Cl)ccc1OC | 1039354 | [C][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C] | c17cc(Cl)ccc14.c18ccccc1.C3C5.N256.C27=O.CO3.C68.O4C |
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