SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(C)CCC(=O)N1CCN(C(C(N)=O)c2ccccc2)CC1 | 1830211 | [C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] | CC(C)CCC3=O.N13CCN4CC1.c15ccccc1.C45C(N)=O |
O=c1c2ccc(F)cc2ncn1Cc1ccccn1 | 420024 | [O][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][N][Ring1][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | O=c1c2ccc(F)cc2ncn13.c14ccccn1.C34 |
CCCN(CCO)C(=O)Nc1ccc2nc(-c3ccccn3)oc2c1 | 1539856 | [C][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][O][C][Ring1][O][=C][Ring1][#C] | c18ccc2nc9oc2c1.c19ccccn1.CCC6.N467.C7CO.C45=O.N58 |
CS(=O)(=O)NCCc1ccc(C(=O)N2CCCC2)cc1 | 340700 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N] | c17ccc6cc1.N13CCCC1.CS5(=O)=O.C4C7.C36=O.N45 |
CC(O)c1nc(C2CCOCC2)nn1CC1CCCCC1 | 1542047 | [C][C][Branch1][C][O][C][=N][C][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][=N][N][Ring1][O][C][C][C][C][C][C][C][Ring1][=Branch1] | c14nc6nn13.C16CCOCC1.C15CCCCC1.CC4O.C35 |
COCCNC(=O)c1nc(CS(=O)(=O)c2ccccc2)no1 | 281807 | [C][O][C][C][N][C][=Branch1][C][=O][C][=N][C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][#C] | C7S(=O)(=O)c1ccccc1.c16nc7no1.C4C5.C36=O.CO4.N35 |
O=C(CCc1nc(-c2cccc(F)c2)no1)NCc1cccs1 | 1024498 | [O][=C][Branch2][Ring1][#Branch1][C][C][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][O][Ring1][N][N][C][C][=C][C][=C][S][Ring1][Branch1] | c17cccc(F)c1.c15nc7no1.O=C3CC5.c16cccs1.N34.C46 |
Cc1nc2nc(C)c3c(=O)n(CCc4cccs4)ccc3n2n1 | 1036036 | [C][C][N][=C][N][=C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=Ring1][=C][N][Ring2][Ring1][Ring1][N][=Ring2][Ring1][=Branch1] | Cc1nc2nc(C)c3c(=O)n5ccc3n2n1.c16cccs1.C5C6 |
CC(C)n1cc(N)cc1C(=O)N(C)c1ccccn1 | 484051 | [C][C][Branch1][C][C][N][C][=C][Branch1][C][N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | n15cc(N)cc14.c13ccccn1.CC5C.C24=O.N23C |
CC(NC(=O)NCCc1ccccn1)C(O)c1ccc(F)cc1 | 947325 | [C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17ccc(F)cc1.c16ccccn1.CC4C7O.C23=O.C5C6.N24.N35 |
COc1ccc(CC(=O)Nc2ccc3c(c2)C(=O)NCCO3)cc1 | 1605470 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1] | c16ccc2c(c1)C(=O)NCCO2.c15ccc7cc1.C7C4=O.CO5.N46 |
Cn1cc(C(O)CN2CCN(c3ncccn3)CC2)c2ccccc21 | 1814875 | [C][N][C][=C][Branch2][Ring1][Branch2][C][Branch1][C][O][C][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2] | Cn1cc6c2ccccc21.N14CCN5CC1.c15ncccn1.C6(O)C4 |
O=C(NCc1cc(Br)ccc1OC(F)F)c1cc[nH]n1 | 1002958 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][Branch1][C][F][F][C][C][=C][NH1][N][=Ring1][Branch1] | c16cc(Br)ccc13.c15cc[nH]n1.O3C(F)F.O=C25.N24.C46 |
Cc1cc(C)nc(-n2nc(-c3ccccc3C)cc2O)n1 | 203135 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Ring2][N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][N][O][=N][Ring2][Ring1][Ring2] | Cc1cc(C)nc4n1.n14nc5cc1O.c15ccccc1C |
CCc1cc(C(=O)Nc2cc(C)ccn2)sc1C | 1628354 | [C][C][C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1][S][C][=Ring1][#C][C] | c16cc5sc1C.c14cc(C)ccn1.C35=O.CC6.N34 |
Cc1[nH]ncc1CCCNC(=O)CCc1cccnc1 | 717722 | [C][C][NH1][N][=C][C][=Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | Cc1[nH]ncc14.c15cccnc1.C2(=O)CC5.C4CC3.N23 |
Cc1nc(N2CCCCC2)c2nnn(Cc3ccccc3)c2n1 | 103004 | [C][C][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][N][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=N][Ring2][Ring1][=Branch1] | Cc1nc4c2nnn5c2n1.N14CCCCC1.c16ccccc1.C56 |
Cc1ncc(CNc2ccc(Br)cc2N)s1 | 1645246 | [C][C][=N][C][=C][Branch1][#C][C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][S][Ring1][#C] | c14ccc(Br)cc1N.Cc1ncc5s1.C35.N34 |
COc1ccc(F)cc1C(=O)CN1CC(C)OC(C)C1 | 457247 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2] | c12ccc(F)cc14.N13CC(C)OC(C)C1.C4(=O)C3.CO2 |
O=C(Cn1ccnc1)N1CC2CCC(C1)N(Cc1ccccn1)C2=O | 1473245 | [O][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][N][C][C][C][C][C][Branch1][Ring2][C][Ring1][#Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C][=O] | N13CC2CCC(C1)N5C2=O.c16ccccn1.n14ccnc1.O=C3C4.C56 |
COCC(C)(O)CNS(=O)(=O)c1ccc(F)cc1 | 963204 | [C][O][C][C][Branch1][C][C][Branch1][C][O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | S4(=O)(=O)c1ccc(F)cc1.C2C(C)(O)C3.CO2.N34 |
CCOC(=O)C(C)(C)N(C)Cc1cn(C)nc1C | 1442918 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][Branch1][C][C][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C] | c16cn(C)nc1C.C2(=O)C4(C)C.N45C.CC3.O23.C56 |
Cc1cc(NC(=O)CSc2nc(C(C)(C)C)cs2)no1 | 820774 | [C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][S][Ring1][=Branch2][=N][O][Ring2][Ring1][Ring1] | Cc1cc5no1.c17nc6cs1.C3(=O)C4.C6(C)(C)C.N35.S47 |
O=C(c1cccnc1OCC(F)F)N1CCC2OCCCC2C1 | 1911416 | [O][=C][Branch1][S][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][F][N][C][C][C][O][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2] | N13CCC2OCCCC2C1.c16cccnc15.C4C(F)F.O=C36.O45 |
Cc1cc2nc(NC(=O)c3nn(C)cc3C)sc2cc1C | 505984 | [C][C][=C][C][N][=C][Branch1][P][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][S][C][=Ring1][#C][C][=C][Ring2][Ring1][Ring1][C] | Cc1cc2nc5sc2cc1C.c16nn(C)cc1C.C46=O.N45 |
Cc1ccc(NCc2noc(C3CC3)n2)cc1-n1nnnc1C | 1289410 | [C][C][=C][C][=C][Branch1][P][N][C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][=C][Ring1][S][N][N][=N][N][=C][Ring1][Branch1][C] | Cc1ccc5cc17.c16noc8n1.n17nnnc1C.C18CC1.N45.C46 |
CCC1CCC(NC(=O)c2cccc(COC)c2)CC1 | 1067632 | [C][C][C][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring2][C][O][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][C] | C17CCC5CC1.c16cccc8c1.C36=O.CC7.N35.C48.O4C |
Cc1nn(CC(=O)NCC2CCCCO2)c(C)c1N | 1837311 | [C][C][=N][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][O][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][P][N] | Cc1nn5c(C)c1N.C16CCCCO1.C5C3=O.N34.C46 |
Cc1ccc(CCN(CC2CCCO2)C(=O)c2cc(C)no2)cc1 | 1237759 | [C][C][=C][C][=C][Branch2][Ring1][N][C][C][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc8cc1.c16cc(C)no1.C17CCCO1.C8C4.N345.C36=O.C57 |
CC1CS(=O)(=O)N(c2cccc(C(=O)NC3CCCC3)c2)C1=O | 219926 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=C][Ring1][=C][C][Ring2][Ring1][Branch1][=O] | CC1CS(=O)(=O)N7C1=O.c17cccc6c1.C15CCCC1.C46=O.N45 |
CC(C)(C)C(=O)Nc1ccc(NC(=O)c2ccc(F)cc2)nc1 | 44061 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][S] | c16ccc5nc1.c17ccc(F)cc1.CC(C)(C)C3=O.C47=O.N36.N45 |
CN(C)C(=O)c1ccc(C#CCNC(=O)c2cc(C3CC3)on2)cc1 | 1522508 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][#C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][N][=Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] | c18ccc(C#CC6)cc1.c17cc9on1.CN4C.C48=O.C57=O.C19CC1.N56 |
O=C(Nc1ccccc1N1CCCCC1)c1cc(C2CC2)on1 | 373613 | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][N][=Ring1][Branch2] | c14ccccc15.N15CCCCC1.c16cc7on1.O=C36.C17CC1.N34 |
CC(CNC(=O)c1ccc(-c2ccco2)[nH]c1=O)c1cccs1 | 1185944 | [C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][NH1][C][Ring1][O][=O][C][=C][C][=C][S][Ring1][Branch1] | c15ccc7[nH]c1=O.c17ccco1.c16cccs1.CC6C4.C35=O.N34 |
CCCN(CC(=O)OCC)C(=O)c1ccc(C)o1 | 500430 | [C][C][C][N][Branch1][=Branch2][C][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1] | c17ccc(C)o1.C6C2=O.CCC5.N356.C37=O.O24.C4C |
CCOc1ccccc1OCc1ccc(C(=O)OC)c(F)c1 | 1316592 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][F][=C][Ring1][O] | c18ccc7c(F)c1.c15ccccc16.C27=O.CC3.O35.O46.C48.O2C |
COC(=O)c1ncn(CC(=O)Nc2cccc(C)c2C)n1 | 1122457 | [C][O][C][=Branch1][C][=O][C][N][=C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][=Ring1][P] | c15cccc(C)c1C.c16ncn7n1.C7C4=O.C36=O.CO3.N45 |
COc1ccc(CN(C)c2nc3ccccc3o2)c(OC)c1OC | 244559 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][O][C] | c14ccc9c5c16.c18nc2ccccc2o1.N78C.CO4.C79.O5C.O6C |
CN(CC(=O)Nc1ccc(F)cc1)C(=O)C1CC=CCC1 | 249637 | [C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][=Branch1] | c15ccc(F)cc1.C16CC=CCC1.C4C2=O.CN34.C36=O.N25 |
CCc1cc(C(=O)NCc2ccc(OC)c(OC)c2)sc1C | 167530 | [C][C][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][S][C][=Ring2][Ring1][Ring1][C] | c19ccc4c5c1.c18cc7sc1C.C37=O.CC8.N36.C69.O4C.O5C |
O=C(NCc1ccccc1)NCC1COc2ccccc2C1 | 378880 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | C17COc2ccccc2C1.c18ccccc1.O=C34.N35.C58.N46.C67 |
COCC(O)CN(C)C(=O)c1ccc(F)cc1Cl | 570680 | [C][O][C][C][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl] | c15ccc(F)cc1Cl.C3C(O)C4.N24C.C25=O.CO3 |
CN1CCN(Cc2noc(Cc3ccccc3)n2)c2ccccc21 | 1731740 | [C][N][C][C][N][Branch2][Ring1][Ring2][C][C][=N][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | CN1CCN4c2ccccc21.c15noc6n1.c17ccccc1.C45.C67 |
CCCOc1ccc(NC(=O)C(C)NC(C)=O)c(C)c1 | 1223962 | [C][C][C][O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][C][C][=O][C][Branch1][C][C][=C][Ring1][S] | c15ccc7c(C)c1.C2(=O)C6C.CCC4.C3(C)=O.O45.N27.N36 |
Cc1cc(C)cc(NC2C(=O)Nc3ccc(F)cc32)c1 | 320679 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][=C][Ring2][Ring1][Ring1] | N4C1C(=O)Nc2ccc(F)cc21.Cc1cc4cc(C)c1 |
COc1ccc(OCc2n[nH]c(CC(=O)NC(C)(C)C)n2)cc1 | 524864 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][C][=N][NH1][C][Branch1][#C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][=N][C][=C][Ring2][Ring1][Branch1] | c15ccc6cc1.c18n[nH]c9n1.C9C3=O.C7(C)(C)C.CO5.O46.C48.N37 |
O=C1OC(C(=O)NCCCc2ccccc2)Cc2ccccc21 | 391490 | [O][=C][O][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | O=C1OC5Cc2ccccc21.c16ccccc1.C4CC6.C35=O.N34 |
O=C1CC(c2cccs2)c2cnn(C3CCCC3)c2N1 | 1870858 | [O][=C][C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][=N][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=Ring1][#Branch2][N][Ring2][Ring1][Ring1] | O=C1CC(c2cccs2)c2cnn4c2N1.C14CCCC1 |
CCc1ccc(CNC(=O)c2cc(NC(C)=O)ccc2F)s1 | 740057 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][F][S][Ring2][Ring1][Ring2] | c17cc6ccc1F.c18ccc9s1.C37=O.C4(C)=O.CC8.C59.N35.N46 |
Cc1ccc(-c2ocnc2C(=O)NC(C)CCN2CCOCC2)cc1 | 1104426 | [C][C][=C][C][=C][Branch2][Ring1][O][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2] | Cc1ccc7cc1.c17ocnc16.N15CCOCC1.C4(C)CC5.C36=O.N34 |
Cc1ncnc(N2CCCC3(CCC(=O)N(C4CCCC4)C3)C2)c1C | 1888026 | [C][C][=N][C][=N][C][Branch2][Ring1][#C][N][C][C][C][C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][N][C][Ring1][P][=C][Ring2][Ring1][#Branch1][C] | N15CCCC2(CCC(=O)N6C2)C1.Cc1ncnc5c1C.C16CCCC1 |
CCCCCC(C)NC(=O)CN1CCn2c(nn(C)c2=O)C1 | 1915836 | [C][C][C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][C][N][C][=Branch1][#Branch2][=N][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][Ring1][O] | N15CCn2c(nn(C)c2=O)C1.CCCCCC4C.C3(=O)C5.N34 |
CC1CCC(N(C(=O)c2ccc(N3CCCC3=O)cc2)C2CC2)CC1 | 608480 | [C][C][C][C][C][Branch2][Ring1][S][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][Branch2] | CC1CCC5CC1.c17ccc8cc1.N18CCCC1=O.N456.C47=O.C16CC1 |
CCN(c1ccccc1)c1ccc(CNC(=O)c2n[nH]c(=O)[nH]2)cc1 | 1108307 | [C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][C][=N][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1][C][=C][Ring1][S] | c17ccc9cc1.c16ccccc1.c18n[nH]c(=O)[nH]1.N467.C38=O.CC4.C59.N35 |
COc1cccc(C(=O)Nc2ncc(C(N)=O)s2)c1F | 1387930 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][S][Ring1][Branch2][=C][Ring1][P][F] | c14cccc7c1F.c15ncc6s1.C37=O.C6(N)=O.CO4.N35 |
CC1CCC(C)N1c1nc2c(cnn2-c2ccccc2)c(=O)[nH]1 | 1220487 | [C][C][C][C][C][Branch1][C][C][N][Ring1][=Branch1][C][=N][C][=C][Branch1][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][S] | c13nc2c(cnn24)c(=O)[nH]1.CC1CCC(C)N13.c14ccccc1 |
CC1CCOC1C(=O)Nc1ccccc1NCCc1ccccn1 | 1487337 | [C][C][C][C][O][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c14ccccc15.CC1CCOC16.c17ccccn1.C26=O.C3C7.N24.N35 |
Cc1ccc(NC(=O)NCC(=O)Nc2c(C)cccc2C)cc1F | 1188841 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][=Branch1][F] | Cc1ccc7cc1F.c18c(C)cccc1C.C6C5=O.C34=O.N37.N46.N58 |
Cc1nc(CN2CC3CN(c4cccnc4)CC3C2=O)cs1 | 1496060 | [C][C][=N][C][Branch2][Ring1][=Branch2][C][N][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][O][C][Ring1][=C][=O][=C][S][Ring2][Ring1][Branch1] | N16CC2CN5CC2C1=O.Cc1nc7cs1.c15cccnc1.C67 |
Cc1ccccc1NC(=O)c1cc(-c2cccnc2)on1 | 464832 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][N][=Ring1][O] | Cc1ccccc14.c15cc6on1.c16cccnc1.C35=O.N34 |
CCCN(Cc1ccsc1)S(=O)(=O)c1c(F)cccc1F | 593652 | [C][C][C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | S4(=O)(=O)c1c(F)cccc1F.c15ccsc1.CCC2.N234.C35 |
CCOCCNC(=O)N1CCC(NC(=O)OCC)CC1 | 681951 | [C][C][O][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][N][C][=Branch1][C][=O][O][C][C][C][C][Ring1][N] | N14CCC%10CC1.C7C9.C34=O.C25=O.CC6.O67.N39.N5%10.O28.C8C |
Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(N)=O)cc2)cc1 | 254334 | [C][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][C][=C][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc(S5(=O)=O)cc1.c16ccc4cc1.C3C(N)=O.N56C.O34 |
CC(C)NC(=O)C(NC(=O)c1ccc2c(n1)NCCS2)C(C)C | 1174540 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][C][S][Ring1][#Branch1][C][Branch1][C][C][C] | c17ccc2c(n1)NCCS2.C3(=O)C6C(C)C.CC5C.C47=O.N35.N46 |
COc1ccc(C(N)=O)cc1-c1cccc(Cl)c1 | 1504155 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c12ccc3cc14.c14cccc(Cl)c1.C3(N)=O.CO2 |
COc1ccc(OC)c(C(=O)Nc2nnc(C3CC3)s2)c1 | 931400 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][=C][Ring2][Ring1][Ring1] | c15ccc6c8c1.c17nnc9s1.C48=O.C19CC1.CO5.O6C.N47 |
CCOC(=O)C(C)(C)C(C)(O)c1c(F)cccc1F | 730621 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | C2(=O)C(C)(C)C4(C)O.c14c(F)cccc1F.CC3.O23 |
CC(=O)N1CCN(c2nc(-c3ccsc3)cs2)CC1 | 1499178 | [C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=N][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=C][S][Ring1][#Branch2][C][C][Ring1][S] | N14CCN5CC1.c15nc6cs1.c16ccsc1.CC4=O |
Cc1cc(C)c(NC(=O)c2cnn3c2OCCC3)c(C)c1 | 1915428 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=N][N][C][=Ring1][Branch1][O][C][C][C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | Cc1cc(C)c5c(C)c1.c16cnn2c1OCCC2.C46=O.N45 |
COC(=O)N1CCC(NC(=O)c2cn3cccnc3n2)CC1 | 784709 | [C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][C][Ring2][Ring1][C] | c18cn2cccnc2n1.N15CCC7CC1.C45=O.C68=O.CO4.N67 |
Cc1cccc(CN2CCN(C(=O)CC(C)(C)C)CC2)c1 | 1828048 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][=C][Ring2][Ring1][Ring2] | Cc1cccc5c1.N14CCN3CC1.C3(=O)CC(C)(C)C.C45 |
Cc1cc(CO)nc(Cc2c(F)cccc2Cl)n1 | 843345 | [C][C][=C][C][Branch1][Ring1][C][O][=N][C][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][=N][Ring1][P] | Cc1cc3nc4n1.c15c(F)cccc1Cl.C3O.C45 |
COC(=O)c1ccn2nc(-c3ccccc3)nc2c1 | 1255056 | [C][O][C][=Branch1][C][=O][C][C][=C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=Ring1][#C] | c15ccn2nc6nc2c1.c16ccccc1.C45=O.CO4 |
CN(c1ccccc1)C1CCN(C(=O)Nc2ccn(C)n2)CC1 | 1272990 | [C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][C][Ring1][#C] | C17CCN3CC1.c16ccccc1.c15ccn(C)n1.CN67.C34=O.N45 |
CC1Cc2cc(CC(=O)N(C)CC(F)(F)F)ccc2O1 | 1030659 | [C][C][C][C][=C][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][S][O][Ring2][Ring1][Ring1] | CC1Cc2cc5ccc2O1.C4C(F)(F)F.C5C3=O.N34C |
O=C(CC1Cn2cccc2C1=O)Nc1cccc2ccccc12 | 1817890 | [O][=C][Branch1][#C][C][C][C][N][C][=C][C][=C][Ring1][Branch1][C][Ring1][Branch2][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c14cccc2ccccc12.C15Cn2cccc2C1=O.O=C3C5.N34 |
Cc1cc(C(F)(F)F)n(CC(C)CNC(=O)C2CCOCC2)n1 | 1567083 | [C][C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Branch2][Ring1][Ring2][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][N][=Ring2][Ring1][=Branch1] | Cc1cc7n6n1.C15CCOCC1.C6C(C)C4.C7(F)(F)F.C35=O.N34 |
c1cncc(Cn2cc(-c3ccccc3OC3CCCC3)nn2)c1 | 1410109 | [C][=C][N][=C][C][Branch2][Ring1][O][C][N][C][=C][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][C][Ring1][Branch1][N][=N][Ring1][P][=C][Ring2][Ring1][Branch2] | c18ccccc15.c1cncc7c1.n16cc8nn1.C14CCCC1.C67.O45 |
CCCn1c2ccccc2c2nnc(-n3nc(C)cc3C)nc21 | 603041 | [C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][=C][Ring1][=N][Ring2][Ring1][Ring2] | n14c2ccccc2c2nnc5nc21.n15nc(C)cc1C.CCC4 |
O=C(CSc1nc(=O)c2c3c(sc2[nH]1)CCCC3)NCCO | 1780624 | [O][=C][Branch2][Ring1][O][C][S][C][=N][C][=Branch1][C][=O][C][C][=C][Branch1][Branch2][S][C][=Ring1][Branch1][NH1][Ring1][#Branch2][C][C][C][C][Ring1][=Branch2][N][C][C][O] | c17nc(=O)c2c3c(sc2[nH]1)CCCC3.O=C4C6.C5CO.S67.N45 |
Cc1cc(N2CCC(Oc3cccc(C)c3F)C2=O)n(C)n1 | 1541328 | [C][C][C][=C][Branch2][Ring1][Branch2][N][C][C][C][Branch1][=C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][F][C][Ring1][=C][=O][N][Branch1][C][C][N][=Ring2][Ring1][Branch1] | c15cccc(C)c1F.Cc1cc6n(C)n1.N16CCC4C1=O.O45 |
O=C(c1ccccc1)c1cccc(NC(=O)c2cscn2)c1 | 1194443 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][S][C][=N][Ring1][Branch1][=C][Ring1][=C] | c17cccc4c1.c16ccccc1.c15cscn1.O=C67.C35=O.N34 |
CC(C)C(=O)N1CCN(c2nncs2)CC2(CCCC(=O)N2)C1 | 1516043 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch2][C][=N][N][=C][S][Ring1][Branch1][C][C][Branch1][O][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring2][Ring1][C] | N13CCN4CC2(CCCC(=O)N2)C1.CC(C)C3=O.c14nncs1 |
CN(C)C(=O)CN(C)C(=O)CCc1c[nH]c2ccccc12 | 458928 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c16c[nH]c2ccccc12.C4(=O)CC6.C3(=O)C5.CN3C.N45C |
COC(=O)NCCCC(=O)N1CCN(c2nc(C)cc(C)n2)CC1 | 1482039 | [C][O][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][C][Ring1][=C] | c17nc(C)cc(C)n1.N15CCN7CC1.C6CCC5=O.C34=O.CO3.N46 |
CC(N)C(=O)c1cn(C)c2c(Br)cccc12 | 1532351 | [C][C][Branch1][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][O][Ring1][#Branch1] | c13cn(C)c2c(Br)cccc12.CC(N)C3=O |
O=C(NCc1ccccc1OC(F)F)C1CCOCC1 | 817207 | [O][=C][Branch1][P][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][C][C][C][O][C][C][Ring1][=Branch1] | c16ccccc13.C15CCOCC1.O3C(F)F.O=C25.N24.C46 |
O=C(CNc1ccc(Br)cc1)N1CCCCCC1 | 814324 | [O][=C][Branch1][=C][C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][C][C][C][C][C][Ring1][#Branch1] | c14ccc(Br)cc1.N12CCCCCC1.O=C2C3.N34 |
COc1ccc(-c2c3c(=O)[nH]ccc3nc3nc(C)nn23)cc1 | 524984 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][Ring1][#Branch1][=N][C][=N][C][Branch1][C][C][=N][N][Ring1][#C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c15c2c(=O)[nH]ccc2nc2nc(C)nn12.c14ccc5cc1.CO4 |
CC1(C)COCCN1C(=O)c1ccc(-c2ccccc2)[nH]c1=O | 1078182 | [C][C][Branch1][C][C][C][O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][N][=O] | CC1(C)COCCN13.c14ccc5[nH]c1=O.c15ccccc1.C34=O |
CC(C)(C)OC(=O)N1CCCCC1CNc1nc2ncccc2[nH]1 | 1921872 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][N][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c17nc2ncccc2[nH]1.N14CCCCC18.CC5(C)C.C34=O.O35.C68.N67 |
CCc1noc(CC)c1CNC(=O)c1sc(C)cc1OC(F)F | 1302396 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=C][C][=Ring1][=Branch1][O][C][Branch1][C][F][F] | c16noc7c18.c15sc(C)cc13.O3C(F)F.C25=O.CC6.C7C.C48.N24 |
COC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1 | 451576 | [C][O][C][=Branch1][C][=O][C][=C][N][=C][C][Branch2][Ring1][Branch1][C][=C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C] | c14cnc2c(ccn2S(=O)(=O)c2ccccc2)c1.C34=O.CO3 |
O=C(Nc1ccccc1F)c1ccc(-c2ccccc2)[nH]c1=O | 1036261 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][N][=O] | c15ccc6[nH]c1=O.c14ccccc1F.c16ccccc1.O=C35.N34 |
O=C(CC1C=CCC1)NC1(c2ccc(F)cc2F)CCOCC1 | 1360347 | [O][=C][Branch1][=Branch2][C][C][C][=C][C][C][Ring1][Branch1][N][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][O][C][C][Ring1][=C] | c16ccc(F)cc1F.C146CCOCC1.C15C=CCC1.O=C3C5.N34 |
CCC(=O)OCc1noc(-c2ccc(OC)cc2)n1 | 1061358 | [C][C][C][=Branch1][C][=O][O][C][C][=N][O][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][Ring1][=N] | c17ccc5cc1.c16noc7n1.CCC3=O.O34.C46.O5C |
Cc1noc(C)c1CCCNC(=O)NCCc1ccccc1Cl | 1726310 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | Cc1noc(C)c16.c17ccccc1Cl.C6CC4.C23=O.C5C7.N24.N35 |
N#CC1(NC(=O)c2ccc(-n3cccc3)cc2)CCC1 | 1853440 | [N][#C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O][C][C][C][Ring2][Ring1][C] | c16ccc7cc1.N#CC15CCC1.n17cccc1.C46=O.N45 |
CC1CCCN(C(=O)Nc2ccc(-c3nnnn3C3CC3)cc2)C1 | 589043 | [C][C][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][=C][C][Ring2][Ring1][#Branch1] | CC1CCCN4C1.c16ccc8cc1.c18nnnn17.C45=O.C17CC1.N56 |
CNC(=O)c1nnc(Cc2ccc(Cl)cc2Cl)o1 | 337948 | [C][N][C][=Branch1][C][=O][C][=N][N][=C][Branch1][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][Ring1][=C] | c16ccc(Cl)cc1Cl.c14nnc5o1.C34=O.CN3.C56 |
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