SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1cc(NC(=O)c2cccc(OC(F)F)c2)ccn1 | 1043025 | [C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][=N][Ring2][Ring1][Ring1] | Cc1cc5ccn1.c16cccc4c1.O4C(F)F.C36=O.N35 |
CC(=O)c1ccc(Oc2cc(-n3nc(C)cc3C)ncn2)cc1 | 343483 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][=C][C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=N][C][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring2] | c16ccc5cc1.c14cc7ncn1.n17nc(C)cc1C.CC6=O.O45 |
CCOC(=O)c1sc(NC(=O)c2ccc(COC)cc2)cc1C | 595079 | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][C][O][C][C][=C][Ring1][=Branch2][=C][C][=Ring1][P][C] | c18sc7cc1C.c19ccc%10cc1.C38=O.C49=O.CC5.O35.N47.C6%10.O6C |
CNS(=O)(=O)c1csc(C(=O)Nc2ccc(F)c(C)c2)c1 | 1719678 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2][=C][Ring1][S] | S4(=O)(=O)c1csc6c1.c15ccc(F)c(C)c1.C36=O.CN4.N35 |
CCOc1ccccc1C1NC(=O)NC(C)=C1C(N)=O | 3705 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch1][C][N][=O] | C14NC(=O)NC(C)=C1C(N)=O.c13ccccc14.CC2.O23 |
COc1cccc(CNC(=O)c2nnn(-c3ccc(F)cc3)n2)c1 | 1081550 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring1][N][=C][Ring2][Ring1][=Branch1] | c15cccc8c1.c19ccc(F)cc1.c17nnn9n1.C47=O.CO5.C68.N46 |
Cc1cn(-c2ccccc2Cl)nc1NC(=O)NCc1nncn1C | 1427141 | [C][C][=C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=C][Ring1][N][N][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C] | Cc1cn8nc16.c18ccccc1Cl.c17nncn1C.C34=O.N36.N45.C57 |
CC(=O)Oc1ccc(C(=O)Nc2nncs2)cc1 | 1763983 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][C][=C][Ring1][=C] | c15ccc7cc1.c16nncs1.CC3=O.C47=O.O35.N46 |
COCCCNc1ncnc(Nc2nc3c(C)cccc3s2)c1N | 540254 | [C][O][C][C][C][N][C][=N][C][=N][C][Branch2][Ring1][C][N][C][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][=C][Ring1][P][N] | c18nc2c(C)cccc2s1.c16ncnc7c1N.C4CC5.CO4.N56.N78 |
CCOC(=O)Nc1ccc(NC(=O)Nc2cnn(C)c2)cc1 | 1831311 | [C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][Ring1][S] | c18ccc9cc1.c1%10cnn(C)c1.C34=O.C56=O.CC7.O37.N48.N59.N6%10 |
CCN(CCO)C(=O)c1sccc1-c1ccccc1 | 495777 | [C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15sccc16.c16ccccc1.N234.C4CO.C25=O.CC3 |
CCN(C)c1ccc(C(=O)NCCCc2c(C)noc2C)cn1 | 1615109 | [C][C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=N][Ring2][Ring1][Ring1] | c16ccc7cn1.c18c(C)noc1C.C5CC8.N46C.C37=O.CC4.N35 |
O=C(CSc1nc(-c2ccccc2)c[nH]1)Nc1cccc(O)c1 | 320090 | [O][=C][Branch2][Ring1][Ring2][C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][NH1][Ring1][O][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | c15cccc(O)c1.c16nc7c[nH]1.c17ccccc1.O=C3C4.S46.N35 |
O=S(=O)(NC1CCc2ccccc21)c1cccc2cnccc12 | 1668458 | [O][=S][=Branch1][C][=O][Branch1][#C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | O=S3(=O)c1cccc2cnccc12.N3C1CCc2ccccc21 |
O=C(COc1ccc(Br)cc1F)N1CCOCC1 | 526703 | [O][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][N][C][C][O][C][C][Ring1][=Branch1] | c14ccc(Br)cc1F.N12CCOCC1.O=C2C3.O34 |
COCc1ncc(C(=O)Nc2ccc(OC)cc2)c(N)n1 | 1886068 | [C][O][C][C][=N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Branch1][C][N][=N][Ring2][Ring1][C] | c18ncc7c(N)n1.c16ccc5cc1.C37=O.CO4.C48.N36.O5C |
CCC(C)C(NC(=O)CCc1ccsc1)C(N)=O | 1189653 | [C][C][C][Branch1][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][=C][S][C][=Ring1][Branch1][C][Branch1][C][N][=O] | CCC(C)C3C(N)=O.C2(=O)CC4.c14ccsc1.N23 |
Cc1nc(-c2ccc(CCNC(=O)c3cccc(F)c3)s2)cs1 | 248817 | [C][C][=N][C][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][Ring1][P][=C][S][Ring2][Ring1][=Branch1] | c16cccc(F)c1.Cc1nc8cs1.c18ccc7s1.C7C5.C46=O.N45 |
CCc1nnc(SCC(=O)Nc2nncs2)o1 | 126701 | [C][C][C][=N][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][O][Ring1][#C] | c16nnc7o1.c15nncs1.C4C3=O.CC6.S47.N35 |
NC(=O)NCCc1ccc(C(=O)OCc2ccccc2F)cc1 | 1437762 | [N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][P] | c18ccc7cc1.c19ccccc1F.NC4=O.C6C8.C37=O.N46.O35.C59 |
CC(=O)Nc1ccc(N2CC(C(=O)N3CCCC(C)C3)CC2=O)cc1 | 211275 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][C][Ring1][=C][=O][C][=C][Ring2][Ring1][Branch1] | c16ccc8cc1.N18CC7CC1=O.N15CCCC(C)C1.CC4=O.C57=O.N46 |
CC(C)C(=O)N1CCC(C(=O)NCC(=O)NC2CC2)CC1 | 1059802 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][Ring1][S] | N13CCC8CC1.CC(C)C3=O.C6C5=O.C48=O.C17CC1.N46.N57 |
Cc1nc(CN(C)C(=O)Nc2ccc(OCC(F)(F)F)cc2)no1 | 1542571 | [C][C][=N][C][Branch2][Ring1][#C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][N][=N][O][Ring2][Ring1][#Branch1] | c18ccc6cc1.Cc1nc9no1.C5C(F)(F)F.N37C.C34=O.C79.N48.O56 |
Cc1ccsc1-c1nnc(CC(=O)NCc2cccnc2)o1 | 870768 | [C][C][C][=C][S][C][=Ring1][Branch1][C][=N][N][=C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][S] | Cc1ccsc17.c17nnc5o1.c16cccnc1.C5C3=O.N34.C46 |
CC(C)N(Cc1ccccc1)C(=O)COc1ccccc1C(N)=O | 1594974 | [C][C][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O] | c14ccccc17.c18ccccc1.C2(=O)C3.CC5C.N256.C7(N)=O.C68.O34 |
COCc1nnc(NC(=O)COc2ccc(C)cc2C)s1 | 1821550 | [C][O][C][C][=N][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][S][Ring2][Ring1][C] | c16ccc(C)cc1C.c18nnc7s1.C3(=O)C5.CO4.C48.N37.O56 |
O=C(Cc1ccc(F)c(F)c1)Nc1c[nH]cc(Br)c1=O | 1372629 | [O][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=C][NH1][C][=C][Branch1][C][Br][C][Ring1][#Branch1][=O] | c14ccc(F)c(F)c1.c13c[nH]cc(Br)c1=O.O=C2C4.N23 |
COc1ccccc1S(=O)(=O)NCCc1cc(C)no1 | 1145938 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1] | c12ccccc1S4(=O)=O.c15cc(C)no1.C3C5.CO2.N34 |
Cc1cc(C)cc(OCC(O)Cn2cnc3c(C)cccc3c2=O)c1 | 1046511 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch2][O][C][C][Branch1][C][O][C][N][C][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O][=C][Ring2][Ring1][Branch2] | n16cnc2c(C)cccc2c1=O.Cc1cc5cc(C)c1.C4C(O)C6.O45 |
Cc1ccc2nc(C(C(C)C)N3CCOCC3)[nH]c2c1 | 1066017 | [C][C][=C][C][=C][N][=C][Branch1][P][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][NH1][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | Cc1ccc2nc5[nH]c2c1.N14CCOCC1.C45C(C)C |
COc1ccccc1OCCC(=O)Nc1ccccc1Cl | 1774500 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c14ccccc15.c16ccccc1Cl.C3CC2=O.CO4.O35.N26 |
CCOC(=O)c1[nH]nc(CC(C)C)c1Br | 1221323 | [C][C][O][C][=Branch1][C][=O][C][NH1][N][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][Br] | c14[nH]nc5c1Br.C5C(C)C.C24=O.CC3.O23 |
O=C(CCCc1nc(-c2cccs2)no1)Nc1ccccc1F | 198375 | [O][=C][Branch2][Ring1][Ring2][C][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c14ccccc1F.O=C3CCC5.c15nc6no1.c16cccs1.N34 |
N#CC1(C(=O)N2CCCC3CCCCC32)CCCC1 | 591601 | [N][#C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch2][C][C][C][C][Ring1][P] | N14CCCC2CCCCC21.N#CC15CCCC1.C45=O |
Cc1cc(NC(=O)CCNC(=O)c2ccco2)ccn1 | 1043060 | [C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][C][=N][Ring2][Ring1][Ring1] | Cc1cc6ccn1.C3(=O)CC5.c17ccco1.C47=O.N36.N45 |
COCCOc1cc(-c2nc(-c3cccs3)no2)ccn1 | 1469005 | [C][O][C][C][O][C][=C][C][Branch1][P][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][=C][C][=N][Ring1][S] | c16cc8ccn1.c18nc7no1.c17cccs1.C4C5.CO4.O56 |
CCCOc1cc(C)ccc1NCC(=O)N(C)C | 1581417 | [C][C][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C] | c14cc(C)ccc16.C5C2=O.CCC3.N2(C)C.O34.N56 |
O=C(OCc1cccnc1)C1(c2cccc(Cl)c2)CCOCC1 | 1537573 | [O][=C][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][O][C][C][Ring1][=N] | C157CCOCC1.c17cccc(Cl)c1.c16cccnc1.O=C35.O34.C46 |
COCc1ccc(C(=O)OCC2COc3ccccc3O2)cc1 | 1040427 | [C][O][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | C18COc2ccccc2O1.c19ccc7cc1.C47=O.CO5.C59.O46.C68 |
CC(C(=O)NCc1ccncc1)n1nnc2ccccc2c1=O | 593855 | [C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | n15nnc2ccccc2c1=O.c16ccncc1.CC5C3=O.N34.C46 |
Cc1ccc(C)c(-n2ccnc2SCC(=O)OCC(N)=O)c1 | 175877 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][O][C][C][Branch1][C][N][=O][=C][Ring2][Ring1][Branch1] | Cc1ccc(C)c6c1.n16ccnc17.C5C3=O.C4C(N)=O.S57.O34 |
CCNC(=O)c1ccc(NC(=O)NCc2ccc(Cl)cc2)c(C)c1 | 642103 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | c19ccc8c(C)c1.c1%10ccc(Cl)cc1.C39=O.C45=O.CC6.N36.N48.N57.C7%10 |
NC(=O)C1CN(C(=O)CCC(=O)c2ccc(F)c(F)c2)CCO1 | 1297653 | [N][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][O][Ring2][Ring1][Ring2] | c15ccc(F)c(F)c1.C14CN3CCO1.C3(=O)CCC5=O.NC4=O |
CC(=O)N1CCC2(CC1)CN(c1ncccn1)CC21CCNC1=O | 1519400 | [C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][C][C][N][C][Ring1][Branch1][=O] | N13CCC2(CC1)CN4CC21CCNC1=O.c14ncccn1.CC3=O |
CC(=O)Nc1ccc(C)c(S(=O)(=O)Oc2ccccc2)c1 | 826305 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P] | c15ccc(C)c(S(=O)(=O)O4)c1.c14ccccc1.CC3=O.N35 |
COCCn1cc(NC(=O)NCc2cnc(C)s2)cn1 | 1574872 | [C][O][C][C][N][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][=C][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][=N][Ring1][S] | n18cc7cn1.c19cnc(C)s1.C5C8.C34=O.CO5.N37.N46.C69 |
CCCc1ccc(S(=O)(=O)N(C)CC(=O)NCC)cc1 | 675088 | [C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][=C][Ring1][P] | c16ccc(S5(=O)=O)cc1.C3C2=O.CCC6.N35C.N24.C4C |
CC1COC(CO)CN1Cc1c[nH]nc1-c1cccc(Cl)c1 | 1742584 | [C][C][C][O][C][Branch1][Ring1][C][O][C][N][Ring1][Branch2][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | CC1COC3CN12.c15cccc(Cl)c1.c14c[nH]nc15.C3O.C24 |
c1cncc(-c2n[nH]cc2CNCC2CCCc3ccccc32)c1 | 1232479 | [C][=C][N][=C][C][Branch2][Ring1][=Branch2][C][=N][NH1][C][=C][Ring1][Branch1][C][N][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Branch2] | C5C1CCCc2ccccc21.c1cncc7c1.c17n[nH]cc16.C46.N45 |
O=C(CCc1ccco1)NC1CCCN(c2ccccc2)C1=O | 996507 | [O][=C][Branch1][#Branch2][C][C][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O] | C14CCCN6C1=O.c16ccccc1.O=C3CC5.c15ccco1.N34 |
CCc1ccc2nc(NC(=O)C3CCC(=O)NC3)sc2c1 | 645697 | [C][C][C][=C][C][=C][N][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][S][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | c17ccc2nc5sc2c1.C16CCC(=O)NC1.C46=O.CC7.N45 |
Cc1ccccc1CN(C)C(=O)CSc1nncs1 | 1568511 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=N][N][=C][S][Ring1][Branch1] | Cc1ccccc15.c16nncs1.C2(=O)C4.N23C.C35.S46 |
CC(C)C(=O)Nc1ccc(NC(C)c2cncc(F)c2)cc1 | 1538760 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][N][C][Branch1][C][C][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring1][S] | c15ccc6cc1.c17cncc(F)c1.CC(C)C3=O.C47C.N35.N46 |
CN(C(=O)CNc1cc(S(C)(=O)=O)ccc1F)c1ccccc1 | 769519 | [C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][F][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cc(S(C)(=O)=O)ccc1F.c14ccccc1.C2(=O)C3.CN24.N35 |
NS(=O)(=O)c1ccccc1NCC1CCOC1 | 503937 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][O][C][Ring1][Branch1] | NS(=O)(=O)c1ccccc13.C14CCOC1.N23.C24 |
COCCc1nc(C(C)n2cncn2)n(-c2ccccc2OC)n1 | 1506598 | [C][O][C][C][C][N][=C][Branch1][N][C][Branch1][C][C][N][C][=N][C][=N][Ring1][Branch1][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N][=Ring2][Ring1][Ring2] | c16nc7n8n1.c18ccccc14.n15cncn1.C3C6.C57C.CO3.O4C |
O=C(Nc1ccc(F)cc1F)c1ccc(N2CCOC2=O)cc1 | 889011 | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][C][=C][Ring1][N] | c14ccc(F)cc1F.c15ccc6cc1.N16CCOC1=O.O=C35.N34 |
Cc1ccc(CNC(=O)NCc2ccnn2C)c(OC(C)(C)C)c1 | 1276817 | [C][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][N][Ring1][Branch1][C][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc%10c6c1.c19ccnn1C.C5(C)(C)C.C34=O.C7%10.N37.N48.C89.O56 |
Cc1cc(C(=O)N(C)CC(=O)Nc2c(C)cccc2C)c(C)s1 | 171906 | [C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=C][Branch1][C][C][S][Ring2][Ring1][=Branch1] | c16c(C)cccc1C.Cc1cc7c(C)s1.C5C4=O.C37=O.N35C.N46 |
CCN1CCn2c(nc3cc(NC(=O)c4cccnc4)ccc32)C1 | 256388 | [C][C][N][C][C][N][C][=Branch2][Ring1][N][=N][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1] | N16CCn2c(nc3cc7ccc32)C1.c18cccnc1.C58=O.CC6.N57 |
CCN(CC)C(=O)C1CCN(C(=O)c2ccccc2)CC1 | 50483 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C] | C17CCN4CC1.c18ccccc1.N356.C37=O.C48=O.CC5.C6C |
O=C(Nc1cccc(Cl)c1)c1cncn1-c1ccc(F)cc1 | 168146 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][N][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c13cccc(Cl)c1.c15ccc(F)cc1.c14cncn15.O=C24.N23 |
CCn1ccc(C(=O)Nc2nc3c(C)cc(Cl)cc3s2)n1 | 216605 | [C][C][N][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][C][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][S][Ring1][O][=N][Ring2][Ring1][Ring1] | c15nc2c(C)cc(Cl)cc2s1.n17ccc6n1.C46=O.CC7.N45 |
CC(C)c1cc(CO)nn1-c1cccc(Cl)c1 | 551881 | [C][C][Branch1][C][C][C][=C][C][Branch1][Ring1][C][O][=N][N][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c12cc3nn14.c14cccc(Cl)c1.CC2C.C3O |
O=C1CN(C(=O)c2ccc3ccccc3c2)CCN1 | 75390 | [O][=C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][N][Ring2][Ring1][C] | c15ccc2ccccc2c1.O=C1CN4CCN1.C45=O |
COCCCN1CC2(CCC1=O)CCN(C(=O)c1ccccn1)CC2 | 1421205 | [C][O][C][C][C][N][C][C][Branch1][#Branch1][C][C][C][Ring1][=Branch1][=O][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring2][Ring1][C] | N16CC2(CCC1=O)CCN3CC2.c15ccccn1.C4CC6.C35=O.CO4 |
CCCNC(=O)Cn1c(-n2nc(C)cc2C)nc(CCC)cc1=O | 1596862 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][Ring2][C][C][C][=C][C][Ring1][S][=O] | n15c7nc6cc1=O.n17nc(C)cc1C.C3(=O)C5.CCC4.C6CC.N34 |
CC(=O)NC(CC(=O)Nc1cn[nH]c1)c1cccs1 | 460737 | [C][C][=Branch1][C][=O][N][C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1] | C46CC3=O.c15cn[nH]c1.c16cccs1.CC2=O.N24.N35 |
Cc1ccccc1C(=O)NCCCNC(=O)c1cccnc1 | 1770747 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | Cc1ccccc16.c17cccnc1.C4CC5.C26=O.C37=O.N24.N35 |
COCCC1(CO)CCCN(C(=O)c2ccc[nH]c2=O)C1 | 1405498 | [C][O][C][C][C][Branch1][Ring1][C][O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][C][Ring1][P] | C167CCCN3C1.c15ccc[nH]c1=O.C4C6.C35=O.CO4.C7O |
CCc1nnc(CNc2cc(Cl)ccc2OCC2CCCO2)o1 | 1868321 | [C][C][C][=N][N][=C][Branch2][Ring1][#Branch1][C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][C][C][C][O][Ring1][Branch1][O][Ring2][Ring1][Branch1] | c16cc(Cl)ccc14.c18nnc9o1.C17CCCO1.CC8.C59.N56.O34.C37 |
CC(C)(C)OC(=O)N1CCCC(c2cn[nH]c2)C1 | 1098385 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][C][Ring1][O] | N14CCCC6C1.c16cn[nH]c1.CC5(C)C.C34=O.O35 |
COc1ccc(C(=O)NCC2(C3CC3)CC2)cc1-n1cnnn1 | 1932286 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch1][C][=C][Ring1][S][N][C][=N][N][=N][Ring1][Branch1] | c15ccc7cc19.C18(C2CC2)CC1.n19cnnn1.C47=O.CO5.N46.C68 |
C#CCOCC1CCCN(C(=O)c2ccc(N(C)C)cc2)C1 | 776533 | [C][#C][C][O][C][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][Ring1][P] | C18CCCN3C1.c17ccc6cc1.C#CC4.C37=O.N6(C)C.O45.C58 |
CCn1ncc(C(=O)Nn2c(C)nc3sc(C)cc3c2=O)c1C | 62430 | [C][C][N][N][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][N][C][Branch1][C][C][=N][C][S][C][Branch1][C][C][=C][C][=Ring1][=Branch1][C][Ring1][O][=O][=C][Ring2][Ring1][Ring2][C] | C4(=O)Nn1c(C)nc2sc(C)cc2c1=O.n15ncc4c1C.CC5 |
Cc1cnn(CCC(=O)Nc2ncc(C)s2)c1 | 664519 | [C][C][C][=N][N][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][=Ring1][S] | Cc1cnn5c1.c14ncc(C)s1.C5CC3=O.N34 |
C=CCN(CC=C)C(=O)Nc1nc(-c2cccnc2)cs1 | 1881565 | [C][=C][C][N][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][S][Ring1][O] | c17nc8cs1.c18cccnc1.C=CC5.N356.C6C=C.C34=O.N47 |
CN(Cc1cccs1)C(=O)CSc1ncnc2ccsc12 | 180502 | [C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][=N][C][=N][C][C][=C][S][C][Ring1][=Branch2][=Ring1][Branch1] | c17ncnc2ccsc12.c16cccs1.C3(=O)C5.CN34.C46.S57 |
CCCCC(NC(N)=O)C(=O)N1CCCC1Cn1cc(C)cn1 | 1694635 | [C][C][C][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][C][=C][Branch1][C][C][C][=N][Ring1][=Branch1] | CCCCC4C3=O.N13CCCC16.n15cc(C)cn1.C2(N)=O.N24.C56 |
Cc1c(Cl)c(C(=O)Nc2cnn(CC(F)(F)F)c2)nn1C | 1012860 | [C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Ring1][#Branch2][=N][N][Ring2][Ring1][Ring1][C] | Cc1c(Cl)c5nn1C.c14cnn6c1.C6C(F)(F)F.C35=O.N34 |
COc1ccc(F)cc1C(C)NC(=O)Nc1nncs1 | 535971 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1] | c14ccc(F)cc17.c16nncs1.C57C.C23=O.CO4.N25.N36 |
O=C(c1cc(Cl)ccc1O)N1CCN(c2ccc(O)cc2)CC1 | 573731 | [O][=C][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | c15cc(Cl)ccc1O.N13CCN4CC1.c14ccc(O)cc1.O=C35 |
CC(C)N1CCc2nc(-c3cccc(N)c3)sc2C1 | 484452 | [C][C][Branch1][C][C][N][C][C][C][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][S][C][=Ring1][N][C][Ring1][S] | N14CCc2nc5sc2C1.c15cccc(N)c1.CC4C |
COC(=O)c1ccc(NC(=O)NCc2nc(C)sc2C)cc1F | 1731150 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][C][F] | c18ccc7cc1F.c19nc(C)sc1C.C38=O.C45=O.CO3.N47.N56.C69 |
O=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1CO | 30229 | [O][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][O] | O=c1oc2ccccc2cc15.c15nn4cc13.c14ccccc1.C3O |
CC(=O)c1ccc(Nc2ncnc3c2nnn3C)cc1 | 113847 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=N][N][Ring1][Branch1][C][C][=C][Ring1][P] | c14ncnc2c1nnn2C.c16ccc5cc1.CC6=O.N45 |
CN(C)c1cccc(NC(=O)Cc2cccnc2)n1 | 1487003 | [C][N][Branch1][C][C][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][S] | c14cccc5n1.c16cccnc1.C3(=O)C6.CN4C.N35 |
CC(C)CN1c2ccccc2C2CN(S(=O)(=O)C3CC3)CCC21 | 1517574 | [C][C][Branch1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][C][Ring1][N][Ring2][Ring1][Ring1] | N14c2ccccc2C2CN5CCC21.S5(=O)(=O)C1CC1.CC(C)C4 |
COc1cc(C)c(NC(=O)c2c(C)nn(C)c2C)cc1OC | 1674100 | [C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][=C][Ring2][Ring1][C][O][C] | c14cc(C)c6cc15.c17c(C)nn(C)c1C.C37=O.CO4.N36.O5C |
CC(C(=O)N(C)Cc1ccccc1)n1nc(-n2cccn2)ccc1=O | 965665 | [C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][Ring1][O][=O] | n15nc7ccc1=O.c16ccccc1.CC5C3=O.n17cccn1.N34C.C46 |
Cc1cc(NC(=O)COC(=O)c2nccnc2N)n(C)n1 | 198761 | [C][C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][N][Branch1][C][C][N][=Ring2][Ring1][Ring2] | Cc1cc6n(C)n1.c17nccnc1N.C4(=O)C5.C37=O.N46.O35 |
CCC(C)C(=O)NCC(=O)Nc1ccccc1SC | 667690 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C] | c15ccccc16.CCC(C)C2=O.C4C3=O.N24.N35.S6C |
CCC1CCCN(C(=O)NCc2ccccc2COC)C1 | 1223449 | [C][C][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][Ring2][Ring1][Ring1] | C17CCCN3C1.c18ccccc19.C34=O.CC7.N46.C68.C59.O5C |
CS(=O)(=O)Nc1cccc(NC(=O)NC2CCCC2)c1 | 1630656 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=C][Ring1][#C] | c16cccc7c1.C18CCCC1.CS5(=O)=O.C34=O.N56.N37.N48 |
CC(C)c1cc(C(=O)N2CCCC2c2cccc(F)c2)n[nH]1 | 1236679 | [C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][NH1][Ring2][Ring1][Ring1] | c16cccc(F)c1.c15cc4n[nH]1.N13CCCC16.CC5C.C34=O |
O=C(Nc1ccc2c(c1)C(=O)NCCO2)c1ccc(Cl)cc1 | 188031 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14ccc2c(c1)C(=O)NCCO2.c15ccc(Cl)cc1.O=C35.N34 |
CC(C)NC(=O)CCNC(=O)CCc1ccccn1 | 693648 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c16ccccn1.C2(=O)CC5.C3(=O)CC6.CC4C.N24.N35 |
Cc1cc2occ(CC(=O)NCc3nnc4ccccn34)c2cc1C | 200548 | [C][C][=C][C][O][C][=C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch1][C] | Cc1cc2occ8c2cc1C.c17nnc2ccccn12.C8C5=O.N56.C67 |
CN(CCCc1ccccc1)C(=O)c1ccc(CNC(N)=O)cc1 | 1829322 | [C][N][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][N][C][Branch1][C][N][=O][C][=C][Ring1][O] | c16ccc8cc1.c17ccccc1.C4CC7.CN24.C26=O.C3(N)=O.C58.N35 |
Cc1c(CCC(=O)Nc2ccc(Cl)cc2Cl)cnn1C | 432765 | [C][C][=C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=N][N][Ring2][Ring1][C][C] | c14ccc(Cl)cc1Cl.Cc1c5cnn1C.C5CC3=O.N34 |
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