SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1ccc2c(c1)nnn2S(=O)(=O)c1ccccc1 | 1849861 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1ccc2c(c1)nnn2S(=O)(=O)c1ccccc1 |
CCn1cnnc1CNC(=O)c1ccc(S(C)(=O)=O)cc1 | 625481 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c14ccc(S(C)(=O)=O)cc1.n15cnnc16.C24=O.CC5.C36.N23 |
CN(C)S(=O)(=O)c1ccc(-c2cc(O)cc(C#N)c2)cc1 | 877822 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][=C][C][Branch1][C][O][=C][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2][C][=C][Ring1][#C] | S3(=O)(=O)c1ccc4cc1.c14cc(O)cc(C#N)c1.CN3C |
Cc1cnn(CC2CC2)c1NC(=O)c1cc(-c2cccs2)on1 | 945791 | [C][C][C][=N][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][N][=Ring1][#Branch2] | Cc1cnn6c14.c15cc8on1.c18cccs1.C17CC1.C35=O.C67.N34 |
COc1ccc(CNC(=O)Nc2ccc3c(c2)CC(=O)N3C)cc1 | 508753 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][=C][Ring2][Ring1][=Branch1] | c18ccc2c(c1)CC(=O)N2C.c16ccc9cc1.C45=O.CO6.C79.N47.N58 |
O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCCC1c1ccsc1 | 602072 | [O][=C][Branch2][Ring1][Ring1][C][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][C][C][=C][S][C][=Ring1][Branch1] | c14n[nH]c(=O)c2ccccc12.N13CCCC15.c15ccsc1.O=C3C4 |
CN1C(=O)COc2ccc(C(=O)C3CCCC3)cc21 | 1898482 | [C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][Ring2][Ring1][C] | CN1C(=O)COc2ccc5cc21.C14CCCC1.C45=O |
Cc1nn(C)c(C)c1NC(=O)COCc1nc(-c2ccccc2)no1 | 1012320 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | Cc1nn(C)c(C)c16.c17nc8no1.c18ccccc1.C3(=O)C4.N36.O45.C57 |
COc1ccc(CC(=O)N2CCc3cc(F)ccc3C2)cc1 | 1419513 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | N14CCc2cc(F)ccc2C1.c15ccc6cc1.C6C4=O.CO5 |
CC(C)CC(=O)Nc1ccc2nc(NC(=O)c3ccco3)sc2c1 | 1797584 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][S][C][Ring1][=N][=C][Ring1][P] | c17ccc2nc6sc2c1.CC(C)CC4=O.c18ccco1.C58=O.N47.N56 |
C#CCn1c(CCNC(=O)CCc2ccccc2)nc2ccccc21 | 521652 | [C][#C][C][N][C][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | n15c6nc2ccccc21.c17ccccc1.C3(=O)CC7.C#CC5.C6C4.N34 |
CN(C(=O)CCSc1nnnn1C)c1ccc(F)c(F)c1 | 895641 | [C][N][Branch1][S][C][=Branch1][C][=O][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c14ccc(F)c(F)c1.c15nnnn1C.C2(=O)CC3.CN24.S35 |
COc1cccc(C(=O)N2CCC(OCC(C)C)C2)c1F | 1738659 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][O][C][C][Branch1][C][C][C][C][Ring1][#Branch2][=C][Ring2][Ring1][C][F] | c16cccc7c1F.N13CCC5C1.C4C(C)C.C37=O.CO6.O45 |
CC(C)(CO)NC(=O)COc1c(Cl)cccc1Cl | 556865 | [C][C][Branch1][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | c14c(Cl)cccc1Cl.CC5(C)CO.C2(=O)C3.N25.O34 |
CCN(CC)C(=O)CCC(=O)Nc1ccc(C#N)cn1 | 1298038 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2] | c16ccc(C#N)cn1.C2(=O)CCC3=O.N245.CC4.C5C.N36 |
Cc1n[nH]c(C)c1CCC(=O)Nc1ccc(CC(=O)NC(C)C)cc1 | 1198965 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][=N] | Cc1n[nH]c(C)c16.c15ccc7cc1.C6CC2=O.C7C3=O.C4(C)C.N25.N34 |
COc1ccc(-c2ccc(=O)n(CC(=O)N3CCCC3)n2)c(F)c1 | 1827068 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][=C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][=Ring1][#C][C][Branch1][C][F][=C][Ring2][Ring1][=Branch1] | c15ccc7c(F)c1.c17ccc(=O)n6n1.N14CCCC1.C6C4=O.CO5 |
Cc1cc(C)c(C(=O)N2CCC(OCc3ccccc3C)CC2)[nH]1 | 1417724 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#C][NH1][Ring2][Ring1][#Branch1] | Cc1cc(C)c7[nH]1.N14CCC6CC1.c18ccccc1C.C47=O.O56.C58 |
Cc1cc(S(=O)(=O)N(C)CC(=O)N2CCNCC2)c(C)s1 | 501241 | [C][C][=C][C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1][=C][Branch1][C][C][S][Ring2][Ring1][Ring2] | Cc1cc(S5(=O)=O)c(C)s1.N13CCNCC1.C4C3=O.N45C |
CCS(=O)(=O)c1ccc(C(=O)OCc2nccn2C(F)F)cc1 | 1690129 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F][C][=C][Ring2][Ring1][C] | CCS(=O)(=O)c1ccc5cc1.c17nccn16.C35=O.C6(F)F.O34.C47 |
O=C(NCc1ccc(Oc2ccccc2)cc1)c1cc[nH]n1 | 1003120 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][C][=C][NH1][N][=Ring1][Branch1] | c18ccc4cc1.c15ccccc1.c17cc[nH]n1.O=C37.N36.C68.O45 |
O=C(Nc1cnc(N2CCOCC2)nc1)c1ccc(F)c(F)c1 | 871423 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c16ccc(F)c(F)c1.c15cnc4nc1.N14CCOCC1.O=C36.N35 |
CCOC(=O)C1=C(C(C)C)N(C(C)C)C(=O)NC1c1cccnc1 | 1112905 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Ring1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1] | C2(=O)C1=C(C(C)C)N4C(=O)NC15.c15cccnc1.C4(C)C.CC3.O23 |
CCC(C)N(CCOC)C(=O)Cc1cccc(N)c1 | 734271 | [C][C][C][Branch1][C][C][N][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] | c16cccc(N)c1.CCC4C.C2(=O)C6.N245.C5C3.O3C |
Cc1cc(OCc2nc(C(=O)N3CCCC3)cs2)ccc1Cl | 469204 | [C][C][=C][C][Branch2][Ring1][#Branch1][O][C][C][=N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][S][Ring1][N][=C][C][=C][Ring2][Ring1][Ring2][Cl] | Cc1cc6ccc1Cl.c18nc7cs1.N14CCCC1.C47=O.O56.C58 |
CCCc1ccc(C(O)CCC(=O)NC(C)(C)C)cc1 | 707977 | [C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][O][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][P] | c14ccc5cc1.C5(O)CCC2=O.C3(C)(C)C.CCC4.N23 |
Cc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1)oc(=O)n2C | 837774 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][Ring1][#Branch1][C] | Cc1cc(F)ccc1S3(=O)=O.c14ccc2c(c1)oc(=O)n2C.N34 |
CCOc1ccc(F)c(C(=O)Nc2cc(C)[nH]c2C(=O)OC)c1F | 1353385 | [C][C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][NH1][C][=Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][Ring2][F] | c16ccc(F)c9c1F.c17cc(C)[nH]c18.C49=O.C38=O.CC5.O56.N47.O3C |
O=C(NCCOc1cccnc1)c1cc2c([nH]c1=O)CCCC2 | 1073069 | [O][=C][Branch1][=N][N][C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch1][NH1][C][Ring1][=Branch1][=O][C][C][C][C][Ring1][=Branch2] | c17cc2c([nH]c1=O)CCCC2.c15cccnc1.O=C37.C6C4.N36.O45 |
COc1cc(NC(=O)c2cc3ccccc3o2)cc(OC)c1OC | 118229 | [C][O][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][O][C] | c15cc8cc6c17.c19cc2ccccc2o1.C49=O.CO5.N48.O6C.O7C |
OCC1(O)CCN(c2noc(-c3ccccc3)n2)CC1 | 1860675 | [O][C][C][Branch1][C][O][C][C][N][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][C][Ring2][Ring1][C] | C15(O)CCN4CC1.c14noc6n1.c16ccccc1.OC5 |
CCc1ccc(CNc2cccc3cccnc23)o1 | 728149 | [C][C][C][=C][C][=C][Branch1][P][C][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][O][Ring1][P] | c15cccc2cccnc12.c16ccc7o1.CC6.C47.N45 |
CCc1nnc(CN2CCc3c(N)cccc3C2)o1 | 501608 | [C][C][C][=N][N][=C][Branch2][Ring1][Ring1][C][N][C][C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][C][Ring1][O][O][Ring1][P] | N14CCc2c(N)cccc2C1.c15nnc6o1.CC5.C46 |
CC(=O)c1ccc(N2CCN(Cc3cnc(C)s3)CC2)c(F)c1 | 1581621 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][C][=C][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][C][Ring1][=N][C][Branch1][C][F][=C][Ring2][Ring1][Ring2] | c16ccc5c(F)c1.N15CCN4CC1.c17cnc(C)s1.CC6=O.C47 |
COCCOc1cc(NC(C)c2ccccc2)ncn1 | 1244511 | [C][O][C][C][O][C][=C][C][Branch1][=C][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=N][Ring1][#C] | c15cc7ncn1.c18ccccc1.C3C4.C68C.CO3.O45.N67 |
O=C(NCc1cccnc1Oc1ccccc1)c1cnn2cccnc12 | 873963 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][C][=C][C][=N][C][=Ring1][=Branch2][Ring1][=Branch1] | c17cnn2cccnc12.c18cccnc14.c15ccccc1.O=C37.N36.C68.O45 |
CC(C)COC1CCN(C(=O)c2cc3ccccc3[nH]c2=O)CC1 | 1868543 | [C][C][Branch1][C][C][C][O][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O][C][C][Ring2][Ring1][Ring1] | c17cc2ccccc2[nH]c1=O.C16CCN4CC1.CC(C)C5.C47=O.O56 |
Cc1onc(-c2ccc(F)cc2)c1C(=O)N1CCC(C(N)=O)CC1 | 530860 | [C][C][O][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2] | Cc1onc6c15.c16ccc(F)cc1.N13CCC4CC1.C35=O.C4(N)=O |
Cc1noc(C)c1C(=O)NC(C)Cc1ccc(Br)cc1 | 595473 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | Cc1noc(C)c14.c15ccc(Br)cc1.C3(C)C5.C24=O.N23 |
COC(=O)NCC(=O)Nc1cc(NC(C)=O)ccc1C | 660701 | [C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][C] | c17cc8ccc1C.C6C4=O.C23=O.C5(C)=O.CO2.N36.N47.N58 |
COc1ccc(CC(=O)NC2(C)Cc3ccccc3C2)cc1OC | 1433847 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][O][C] | C17(C)Cc2ccccc2C1.c15ccc8cc16.C8C4=O.CO5.N47.O6C |
O=C(c1ccco1)N1CCN(c2ncccn2)CC1 | 56075 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | N13CCN4CC1.c14ncccn1.c15ccco1.O=C35 |
COCCNC(=O)c1cnc2scc(-c3ccc(C)cc3)n2c1=O | 290144 | [C][O][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][S][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][Ring1][N][C][Ring1][S][=O] | c17cnc2scc8n2c1=O.c18ccc(C)cc1.C5C6.C47=O.CO5.N46 |
Cc1noc(COC(=O)c2cn(CC(C)C)c3ccccc23)n1 | 743209 | [C][C][=N][O][C][Branch2][Ring1][N][C][O][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | c16cn7c2ccccc12.Cc1noc8n1.C7C(C)C.C46=O.C58.O45 |
COc1ccc(S(=O)(=O)Nc2ccccc2Cl)c(OC)c1 | 293336 | [C][O][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c13ccc(S5(=O)=O)c4c1.c16ccccc1Cl.CO3.N56.O4C |
COC(=O)c1sccc1S(=O)(=O)Oc1ccc(F)c(F)c1 | 354628 | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c14sccc1S(=O)(=O)O3.c13ccc(F)c(F)c1.C24=O.CO2 |
CCOC(=O)Nc1ccc(C(=O)NCCC(C)C)cc1 | 240875 | [C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][=C][Ring1][=C] | c17ccc8cc1.C6CC(C)C.C23=O.C48=O.CC5.O25.N37.N46 |
CCc1cc(C(=O)N2CCn3c(C)ccc3C2CC)on1 | 260680 | [C][C][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][C][Branch1][C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][O][N][=Ring2][Ring1][Ring1] | N14CCn2c(C)ccc2C1CC.c16cc5on1.C45=O.CC6 |
Cc1cc(C(=O)NCC(=O)Nc2ccccc2)[nH]n1 | 680412 | [C][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=Ring2][Ring1][C] | Cc1cc7[nH]n1.c16ccccc1.C5C4=O.C37=O.N35.N46 |
O=C(CO)N1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1 | 1335133 | [O][=C][Branch1][Ring1][C][O][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][C][C][Ring2][Ring1][C] | N13CCN4CC1.c15ccc6nc1.O=C3CO.C6(F)(F)F.C45=O |
COc1ccc(OCCC(=O)Oc2ccccc2F)cc1 | 1891700 | [C][O][C][=C][C][=C][Branch2][Ring1][C][O][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][Ring1] | c15ccc6cc1.c17ccccc1F.C4CC3=O.CO5.O46.O37 |
O=C(c1scnc1C1CC1)N1CCCC1C1CCCC1 | 1910000 | [O][=C][Branch1][=N][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][N][C][C][C][C][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1] | c13scnc15.N12CCCC14.C14CCCC1.O=C23.C15CC1 |
O=C(NC1CCCc2ccccc21)c1noc2c1CCCC2 | 1767573 | [O][=C][Branch1][S][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=N][O][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1] | N3C1CCCc2ccccc21.c14noc2c1CCCC2.O=C34 |
CN(CCO)C(=O)Nc1cc(C(F)(F)F)ccc1N(C)C | 1208531 | [C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][Branch1][C][C][C] | c15cc7ccc16.C7(F)(F)F.CN24.C4CO.C23=O.N6(C)C.N35 |
CC(C)(C)C(=O)NC1CCN(C(=O)c2ccco2)CC1 | 1810923 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N] | C15CCN4CC1.CC(C)(C)C3=O.c16ccco1.C46=O.N35 |
CCOC(=O)C1CCC(CNC(=O)c2ccccc2)CC1 | 581654 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] | C17CCC9CC1.c18ccccc1.C37=O.C48=O.CC5.O35.C69.N46 |
CCn1cc(C(=O)Nc2cn(C)nc2C(=O)NC)cn1 | 63930 | [C][C][N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=N][Ring2][Ring1][C] | c15cn(C)nc16.n18cc7cn1.C37=O.C46=O.CC8.N35.N4C |
CCC(=O)Nc1ccc(NCc2cnoc2)cc1C | 680993 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][=N][O][C][=Ring1][Branch1][C][=C][Ring1][=N][C] | c15ccc6cc1C.c17cnoc1.CCC3=O.N35.N46.C47 |
CCC1C(=O)NCCN1C(=O)C(C)c1ccsc1 | 1891341 | [C][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][S][C][=Ring1][Branch1] | C13C(=O)NCCN12.C2(=O)C4C.c14ccsc1.CC3 |
CC(C)c1ncc(C(=O)Nc2c[nH]cc(Br)c2=O)s1 | 1372662 | [C][C][Branch1][C][C][C][=N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][NH1][C][=C][Branch1][C][Br][C][Ring1][#Branch1][=O][S][Ring1][S] | c14c[nH]cc(Br)c1=O.c16ncc5s1.CC6C.C35=O.N34 |
CC(NC(=O)c1ccccc1S(C)(=O)=O)c1cc2ccccc2o1 | 388078 | [C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c15ccccc1S(C)(=O)=O.c16cc2ccccc2o1.CC46.C35=O.N34 |
COc1ccccc1COC(=O)c1cccc(C#N)c1 | 155325 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c15cccc(C#N)c1.c14ccccc16.C25=O.CO4.C36.O23 |
CCOc1ccc(NC(=O)NCc2cn(-c3ccccc3)nn2)cc1 | 1309213 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][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][=Branch1] | c17ccc9cc1.c1%10cn%11nn1.c1%11ccccc1.C45=O.CC6.O67.N49.N58.C8%10 |
COc1ccc(C(=O)NCC2CCN(c3cccc(OC)c3)C2)cc1 | 1689092 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1] | c15ccc9cc1.c18cccc6c1.C1%10CCN8C1.C49=O.CO5.N47.C7%10.O6C |
Cc1ccc(C(=O)C2CCN(C(=O)Nc3nncs3)CC2)c(C)c1 | 532930 | [C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][C][C][Ring1][=C][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc8c(C)c1.C17CCN4CC1.c16nncs1.C78=O.C45=O.N56 |
CC(=O)c1ccccc1NC(=O)CN1CCN(c2ncccn2)CC1 | 802040 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | c17ccccc16.N14CCN5CC1.c15ncccn1.C3(=O)C4.CC7=O.N36 |
Cn1nc(-c2ccc(F)cc2)cc1C(=O)NC1CC(=O)N(C2CC2)C1 | 1081113 | [C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2] | Cn1nc7cc15.c17ccc(F)cc1.C14CC(=O)N6C1.C35=O.C16CC1.N34 |
COCCN(Cc1ccsc1)C(=O)Cc1ccc(Cl)cc1 | 1650411 | [C][O][C][C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c17ccc(Cl)cc1.c16ccsc1.C2(=O)C7.C3C4.N245.CO3.C56 |
CNC(=O)c1cccc(NC(=O)NC(CCO)c2ccccc2)c1C | 1164156 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][C] | c18cccc7c1C.c19ccccc1.C69CCO.C38=O.C45=O.CN3.N47.N56 |
O=C(c1ccc(=O)n(-c2ccccc2)n1)N1CCC2(CC1)OCCO2 | 376327 | [O][=C][Branch2][Ring1][=Branch1][C][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=N][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | N13CCC2(CC1)OCCO2.c14ccc(=O)n5n1.c15ccccc1.O=C34 |
CC(Nc1cnn(CC(F)F)c1)C(=O)NC1CC1 | 1758350 | [C][C][Branch1][P][N][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | c14cnn6c1.CC3C2=O.C6C(F)F.C15CC1.N34.N25 |
COc1ccc(S(=O)(=O)Nc2cc(C)cc(F)c2)cc1 | 1577110 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C] | c13ccc(S4(=O)=O)cc1.c15cc(C)cc(F)c1.CO3.N45 |
CC(C)N(CCC#N)C(=O)c1ccc(Cl)c(Cl)c1 | 571934 | [C][C][Branch1][C][C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c15ccc(Cl)c(Cl)c1.C4CC#N.CC3C.N234.C25=O |
O=C(NCc1ccc(F)cc1)C1CCCN1c1nc2ccccc2o1 | 1502696 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][N][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c15nc2ccccc2o1.c17ccc(F)cc1.C16CCCN15.O=C36.N34.C47 |
CCc1sc(C(=O)Nc2ccc(S(C)(=O)=O)cc2C)cc1C | 1072953 | [C][C][C][S][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][C][=Ring2][Ring1][Ring1][C] | c14ccc(S(C)(=O)=O)cc1C.c16sc5cc1C.C35=O.CC6.N34 |
COCCn1ccc(NCc2ccc3ccccc3c2)n1 | 1316994 | [C][O][C][C][N][C][=C][C][Branch1][P][N][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][Ring1][P] | c18ccc2ccccc2c1.n17ccc6n1.C4C7.CO4.N56.C58 |
CCOC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)OC | 1586892 | [C][C][O][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][N][C][=Branch1][C][=O][O][C] | c18[nH]c2ccc(C)cc2c17.C38=O.C45=O.CC6.O36.N57.O4C |
COc1cccc2c1OCC(NCc1cccc3nonc13)C2 | 327212 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][S][N][C][C][=C][C][=C][C][=N][O][N][=C][Ring1][=Branch2][Ring1][Branch1][C][Ring1][P] | c14cccc2c1OCC6C2.c17cccc2nonc12.CO4.N56.C57 |
Cc1ccc(C(=O)N2CCC(c3nnc(C(C)C)o3)CC2)cc1 | 511169 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][O][Ring1][Branch2][C][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc5cc1.N14CCC7CC1.c17nnc6o1.C45=O.C6(C)C |
Cc1n[nH]c(C)c1NC(=O)Cc1ccc2ccccc2c1 | 458877 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c15ccc2ccccc2c1.Cc1n[nH]c(C)c14.C3(=O)C5.N34 |
COc1cnc(NCCC2=CCCCC2)nc1-c1ccnn1C | 366126 | [C][O][C][=C][N][=C][Branch1][N][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][N][=C][Ring1][#C][C][=C][C][=N][N][Ring1][Branch1][C] | c13cnc5nc16.C4CC1=CCCCC1.c16ccnn1C.CO3.N45 |
COc1ccccc1NC(=O)CCc1ccccc1 | 193645 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13ccccc14.c15ccccc1.C2(=O)CC5.CO3.N24 |
CCC1CN(Cc2ncccc2C)CCC(=O)N1Cc1ccccc1 | 977694 | [C][C][C][C][N][Branch1][O][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][=Branch1][C][=O][N][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C15CN3CCC(=O)N14.c16ncccc1C.c17ccccc1.CC5.C36.C47 |
CN(CC(O)C1CC1)C(=O)Nc1cccc(-c2ncon2)c1 | 1721307 | [C][N][Branch1][O][C][C][Branch1][C][O][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][N][=C][O][N][=Ring1][Branch1][=C][Ring1][O] | c16cccc8c1.c18ncon1.C5C7O.CN35.C17CC1.C34=O.N46 |
CCC(C)C(=O)NCCc1ccc(-c2csc(C)n2)s1 | 379666 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][S][Ring1][O] | CCC(C)C3=O.c15ccc6s1.c16csc(C)n1.C4C5.N34 |
Cn1c(=O)c2c(nc3n2CCN3c2ccccc2O)n(C)c1=O | 230048 | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring2][N][=C][N][Ring1][Branch1][C][C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][Branch1][C][C][C][Ring2][Ring1][Branch1][=O] | Cn1c(=O)c2c(nc3n2CCN34)n(C)c1=O.c14ccccc1O |
CC(C)CCN(C)C(=O)CCC(=O)Nc1nccs1 | 656947 | [C][C][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | C2(=O)CCC3=O.CC(C)CC4.c15nccs1.N24C.N35 |
Cc1cc(C)c2nc(C3CC3)cc(C(=O)Nc3nc[nH]n3)c2c1 | 1218828 | [C][C][=C][C][Branch1][C][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][N][=C][NH1][N][=Ring1][Branch1][C][Ring1][P][=C][Ring2][Ring1][=Branch1] | Cc1cc(C)c2nc7cc6c2c1.c15nc[nH]n1.C17CC1.C46=O.N45 |
CNC(=O)NCC(=O)Nc1ccc(Sc2nc(C)cs2)cc1 | 1375538 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][S][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][=C][Ring1][=N] | c17ccc9cc1.c18nc(C)cs1.C6C5=O.C34=O.CN3.N46.N57.S89 |
Cc1csc(C(C#N)C(=O)c2cc(F)cc(Br)c2)n1 | 653630 | [C][C][=C][S][C][Branch2][Ring1][Branch2][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2][=N][Ring2][Ring1][C] | c13cc(F)cc(Br)c1.Cc1csc4n1.C4(C#N)C3=O |
O=C(c1ccsc1)N1CCC(c2nnc(C3CC3)o2)CC1 | 506557 | [O][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][N][C][C][C][Branch1][#C][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2][C][C][Ring1][=C] | N14CCC6CC1.c16nnc7o1.c15ccsc1.O=C45.C17CC1 |
COC(=O)C(C)(NCC1CCCN(S(C)(=O)=O)C1)C1CC1 | 1286597 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch2][Ring1][Branch1][N][C][C][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][C][C][C][Ring1][Ring1] | C17CCCN5C1.C2(=O)C36C.S5(C)(=O)=O.C16CC1.CO2.N34.C47 |
COc1ncc(Cl)c(NCc2ccc(-n3cncn3)cc2)n1 | 1402918 | [C][O][C][=N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][=N][Ring2][Ring1][Ring2] | c14ncc(Cl)c6n1.c17ccc8cc1.n18cncn1.CO4.N56.C57 |
Cc1cccc2c(=O)[nH]c(CSc3ccccn3)nc12 | 1794200 | [C][C][=C][C][=C][C][C][=Branch1][C][=O][NH1][C][Branch1][O][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][Ring2][Ring1][Ring1][=Ring1][#C] | Cc1cccc2c(=O)[nH]c5nc12.c16ccccn1.C45.S46 |
Cn1cnc(CNC(=O)c2cc3ccccc3nc2N2CCCC2)n1 | 1415163 | [C][N][C][=N][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1][=N][Ring2][Ring1][Branch2] | c17cc2ccccc2nc16.Cn1cnc8n1.N16CCCC1.C47=O.C58.N45 |
COCC(C)NC(=O)CSc1nccn1-c1ccccc1C | 209846 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c16ccccc1C.c17nccn16.C3C4C.C2(=O)C5.CO3.N24.S57 |
Cc1cc(NC(=O)CN2CCN(CC(O)c3ccccc3)CC2)on1 | 944543 | [C][C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=C][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][O][N][=Ring2][Ring1][Branch2] | N15CCN6CC1.Cc1cc7on1.c18ccccc1.C4(=O)C5.C6C8O.N47 |
C=CCOc1cccc(NC(=O)c2cc(-c3cccnc3)on2)c1 | 762615 | [C][=C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][N][=Ring1][O][=C][Ring2][Ring1][Ring2] | c16cccc7c1.c18cc9on1.c19cccnc1.C=CC5.C48=O.O56.N47 |
COc1cc(OC)c(OC)cc1CNC(=O)Nc1ccc(F)cc1 | 193445 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14cc5c6cc19.c18ccc(F)cc1.C23=O.CO4.O5C.O6C.C79.N27.N38 |
Cc1onc(-c2ccccc2)c1C(=O)N1CCN(C(=O)C2CC2)CC1 | 242006 | [C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O] | Cc1onc7c16.N13CCN4CC1.c17ccccc1.C36=O.C45=O.C15CC1 |
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