SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCNC(=O)c1ccc(-c2cc(C)ccc2F)nc1N | 1710418 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F][N][=C][Ring1][=C][N] | c15ccc6nc1N.c16cc(C)ccc1F.C35=O.CC4.N34 |
CC(C)OCCn1cnc2sc3c(c2c1=O)CCCC3 | 91144 | [C][C][Branch1][C][C][O][C][C][N][C][=N][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][C][C][Ring1][=Branch2] | n16cnc2sc3c(c2c1=O)CCCC3.CC4C.C5C6.O45 |
Fc1ccc(-n2cnnn2)cc1NCc1ccccc1OC(F)F | 1230654 | [F][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F] | Fc1ccc7cc15.c16ccccc13.n17cnnn1.O3C(F)F.N45.C46 |
CCn1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cn1 | 398993 | [C][C][N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][=N][Ring2][Ring1][Ring1] | c15ccc4cc1.n17cc6cn1.O4C(F)(F)F.C36=O.CC7.N35 |
CC(C)(C)C(=O)N1CCN(Cc2cnc3ccccn23)CC1 | 1398565 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][S] | c16cnc2ccccn12.N14CCN5CC1.CC(C)(C)C4=O.C56 |
CCCNC(=O)NCc1ccc(OC)c(OC)c1 | 64862 | [C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c18ccc4c5c1.CCC6.C23=O.N26.N37.C78.O4C.O5C |
CCOc1ccccc1NC(=O)c1cccc(-c2nnnn2C)c1 | 1644978 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][=N][N][=N][N][Ring1][Branch1][C][=C][Ring1][N] | c15ccccc16.c17cccc8c1.c18nnnn1C.C37=O.CC4.O45.N36 |
CC(C#N)CN(C)C(=O)COc1ccc(Cl)cc1Br | 689655 | [C][C][Branch1][Ring1][C][#N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Br] | c14ccc(Cl)cc1Br.CC(C#N)C5.C2(=O)C3.N25C.O34 |
O=C1CCC(C(=O)NCCc2cc(F)cc(F)c2)N1 | 1241347 | [O][=C][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][Ring2][Ring1][C] | c16cc(F)cc(F)c1.O=C1CCC5N1.C35=O.C4C6.N34 |
NC(=O)C1CCCN1C(=O)c1cn(-c2cccc(Cl)c2F)nn1 | 1483940 | [N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][N][=N][Ring1][=N] | c16cccc(Cl)c1F.C14CCCN13.c15cn6nn1.NC4=O.C35=O |
CN(C(=O)c1ccsc1)C1CCN(C(=O)OC(C)(C)C)CC1 | 1448999 | [C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N] | C16CCN4CC1.c17ccsc1.C5(C)(C)C.CN36.C37=O.C24=O.O25 |
Cc1ccc2c(CC(=O)OC(C)c3ccccn3)coc2c1 | 1701177 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][O][C][Ring1][P][=C][Ring2][Ring1][Branch1] | Cc1ccc2c7coc2c1.c16ccccn1.C7C4=O.C56C.O45 |
Cc1cc2c(Nc3ccccc3O)ncnc2s1 | 1595829 | [C][C][=C][C][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=C][N][=C][Ring1][=C][S][Ring1][P] | Cc1cc2c4ncnc2s1.c15ccccc1O.N45 |
CC1(C)Cc2cccc(OCC(=O)N3CCc4ccccc4C3)c2O1 | 156371 | [C][C][Branch1][C][C][C][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][O][Ring2][Ring1][Branch2] | CC1(C)Cc2cccc7c2O1.N15CCc2ccccc2C1.C6C5=O.O67 |
CN(C)C(=O)COc1cccc(CNC(=O)c2ccco2)c1 | 621784 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][#C] | c16cccc9c1.c18ccco1.C3(=O)C5.CN3C.C48=O.O56.C79.N47 |
CC(NC(=O)C(C)(C)C)C(=O)Nc1ccc(F)c(C(N)=O)c1 | 447551 | [C][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][#Branch2] | c15ccc(F)c6c1.C2(=O)C(C)(C)C.CC4C3=O.C6(N)=O.N24.N35 |
CCOC(=O)c1cc(C)n(CC(=O)Nc2nc(C)c(C)s2)c1C | 406678 | [C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][C][=Ring1][P][C] | c17cc(C)n8c1C.c16nc(C)c(C)s1.C8C4=O.C37=O.CC5.O35.N46 |
CCOC(CC)C(=O)N=c1[nH]c2cc(Cl)ccc2n1C | 856102 | [C][C][O][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][=C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C] | C4(CC)C(=O)N=c1[nH]c2cc(Cl)ccc2n1C.CC3.O34 |
O=C(CCc1conc1-c1ccccc1)NCc1cccc(F)c1 | 1705419 | [O][=C][Branch2][Ring1][C][C][C][C][=C][O][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c15cccc(F)c1.c14conc16.c16ccccc1.O=C2CC4.N23.C35 |
CC(Sc1nnc(N)n1C)C(=O)NCCc1cccs1 | 1331863 | [C][C][Branch1][=N][S][C][=N][N][=C][Branch1][C][N][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][S][Ring1][Branch1] | c16nnc(N)n1C.CC4C2=O.c15cccs1.C3C5.S46.N23 |
Cc1cc(NCc2ccn(C3CCCC3)n2)nn1C | 1621186 | [C][C][=C][C][Branch2][Ring1][Ring1][N][C][C][C][=C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][=Ring1][#Branch2][=N][N][Ring1][P][C] | Cc1cc5nn1C.c16ccn7n1.C17CCCC1.N45.C46 |
Cc1ccc(C(=O)NCC2(c3ccccc3)CCCC2)cn1 | 1625199 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O][C][=N][Ring2][Ring1][Branch1] | Cc1ccc6cn1.C178CCCC1.c18ccccc1.C46=O.N45.C57 |
COC1COC2(CCN(C(=O)COc3ccccc3)CC2)C1 | 1501310 | [C][O][C][C][O][C][Branch2][Ring1][Branch2][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][C][Ring2][Ring1][Ring2] | C16COC2(CCN4CC2)C1.c17ccccc1.C4(=O)C5.CO6.O57 |
Nc1ccc(-c2nn3c(C4CCCO4)nnc3s2)cc1 | 470565 | [N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][N][C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][=N][N][=C][Ring1][#Branch2][S][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c16nn2c5nnc2s1.Nc1ccc6cc1.C15CCCO1 |
O=C1CN(C(=O)C2CCOc3ccccc32)CCN1 | 1709895 | [O][=C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][N][Ring2][Ring1][C] | C4(=O)C1CCOc2ccccc21.O=C1CN4CCN1 |
CS(=O)(=O)c1ccccc1C(=O)N1CCC(Nc2ccccc2)C1 | 909014 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | CS(=O)(=O)c1ccccc16.N13CCC5C1.c14ccccc1.C36=O.N45 |
COc1ccc(-n2nnnc2SCC2CC2(Cl)Cl)cc1 | 151401 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][N][=N][N][=C][Ring1][Branch1][S][C][C][C][C][Ring1][Ring1][Branch1][C][Cl][Cl][C][=C][Ring2][Ring1][C] | c13ccc6cc1.n16nnnc17.C15CC1(Cl)Cl.CO3.S47.C45 |
Cc1ccc(-c2nnc(CN3CCN(C(=O)N(C)C)CC3)o2)cc1 | 1806971 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][=N][N][=C][Branch2][Ring1][Branch1][C][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][O][O][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc8cc1.N16CCN4CC1.c18nnc7o1.C45=O.N5(C)C.C67 |
CCC(C)(O)CNC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1 | 802452 | [C][C][C][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N] | c16ccc(S5(=O)=O)cc1.CCC(C)(O)C4.C23=O.N5(C)C.N24.N36 |
COc1cc(CNCC(=O)Nc2c(C)cc(C)cc2C)cc(OC)c1 | 828571 | [C][O][C][=C][C][Branch2][Ring1][Branch2][C][N][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1] | c18c(C)cc(C)cc1C.c14cc5cc9c1.C7C3=O.CO4.C69.N67.N38.O5C |
CCNC(=O)c1cc(-c2ccc(OCC)c(OCC)c2)on1 | 229650 | [C][C][N][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][Ring2][O][C][C][C][Branch1][Ring2][O][C][C][=C][Ring1][N][O][N][=Ring1][P] | c1%10ccc6c7c1.c19cc%10on1.C39=O.CC8.N38.O46.C4C.O57.C5C |
O=C(Nc1cccs1)N1CCc2ccccc2C1CO | 1900944 | [O][=C][Branch1][=Branch2][N][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][O] | N14CCc2ccccc2C1CO.c15cccs1.O=C34.N35 |
Cc1ccc(OCCn2c(=O)oc3ccc(N)cc32)cc1 | 556105 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | n16c(=O)oc2ccc(N)cc21.Cc1ccc5cc1.C4C6.O45 |
O=C(NCc1nnnn1C1CCCCC1)NC1CCCCC1 | 207984 | [O][=C][Branch2][Ring1][C][N][C][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][=Branch1] | c16nnnn17.C17CCCCC1.C15CCCCC1.O=C23.N24.C46.N35 |
COCCc1ncc(C(=O)NCCc2ccccc2)c(N)n1 | 1131822 | [C][O][C][C][C][=N][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=N][Ring2][Ring1][C] | c17ncc6c(N)n1.c18ccccc1.C4C7.C36=O.C5C8.CO4.N35 |
Cc1cccc(S(=O)(=O)C(C)C(=O)Nc2ccc(C)c(F)c2)c1 | 1683212 | [C][C][=C][C][=C][C][Branch2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring2][Ring1][=Branch1] | Cc1cccc(S(=O)(=O)C(C)C3=O)c1.c14ccc(C)c(F)c1.N34 |
O=C(NC1CCN(c2c(F)cccc2F)C1=O)C1CCCO1 | 1307065 | [O][=C][Branch2][Ring1][Branch2][N][C][C][C][N][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring1][=N][=O][C][C][C][C][O][Ring1][Branch1] | c16c(F)cccc1F.C14CCN6C1=O.C15CCCO1.O=C35.N34 |
COCCCN(C)C(=O)c1nn(-c2ccccc2F)c2c1CCC2 | 931474 | [C][O][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][N][C][C][C][Ring1][Branch1] | c16nn7c2c1CCC2.c17ccccc1F.C4CC5.N35C.C36=O.CO4 |
CN(C)c1ccc(Cl)cc1NC(=O)c1ccc(-n2ccnc2)nc1 | 908823 | [C][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][O] | c14ccc(Cl)cc15.c16ccc7nc1.n17ccnc1.CN4C.C36=O.N35 |
COc1ccc(-c2ccc3nnc(CO)n3n2)cc1 | 1096571 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][=C][C][=N][N][=C][Branch1][Ring1][C][O][N][Ring1][#Branch1][N][=Ring1][O][C][=C][Ring1][P] | c16ccc2nnc5n2n1.c14ccc6cc1.CO4.C5O |
Cc1ccc2nc(SCC(=O)N3CCCCC3C)[nH]c2c1 | 123035 | [C][C][=C][C][=C][N][=C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][NH1][C][Ring1][S][=C][Ring2][Ring1][Ring2] | Cc1ccc2nc6[nH]c2c1.N14CCCCC1C.C5C4=O.S56 |
O=C(NCCc1ccco1)C1CCN(c2ccc(F)cc2)C1=O | 615306 | [O][=C][Branch1][O][N][C][C][C][=C][C][=C][O][Ring1][Branch1][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][N][=O] | C15CCN7C1=O.c17ccc(F)cc1.c16ccco1.O=C35.C4C6.N34 |
CCc1ccc(N2CCN(C(=O)c3cccc(C)c3)C(C)C2=O)cc1 | 1815443 | [C][C][C][=C][C][=C][Branch2][Ring1][=C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][C][Ring1][S][=O][C][=C][Ring2][Ring1][#Branch1] | N17CCN4C(C)C1=O.c16ccc7cc1.c15cccc(C)c1.C45=O.CC6 |
CS(=O)(=O)N1CCCC(CN2CCCc3cc(Cl)ccc32)C1 | 1286499 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Ring1][C][N][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O][C][Ring2][Ring1][C] | N14CCCc2cc(Cl)ccc21.N15CCCC6C1.CS5(=O)=O.C46 |
O=C(CCC1CCCCC1)NCc1cccnc1-n1cncn1 | 627000 | [O][=C][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=N][C][=N][Ring1][Branch1] | c15cccnc16.C14CCCCC1.O=C2CC4.n16cncn1.N23.C35 |
CCn1nc(C(=O)Nc2nc3c(s2)CCCC3)cc1C | 257541 | [C][C][N][N][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][P][C] | c15nc2c(s1)CCCC2.n17nc6cc1C.C46=O.CC7.N45 |
O=C(COc1cccc2c1NCCC2)NC1CCCCC1 | 321350 | [O][=C][Branch1][P][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][=Branch1] | c15cccc2c1NCCC2.C16CCCCC1.O=C3C4.O45.N36 |
COCC(O)CN(C)C(=O)Cc1cc(Cl)ccc1Cl | 1302914 | [C][O][C][C][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] | c15cc(Cl)ccc1Cl.C3C(O)C4.C2(=O)C5.N24C.CO3 |
CC(C)n1ncc2cc(C(=O)N3CCCC3C3CCCC3)cnc21 | 767114 | [C][C][Branch1][C][C][N][N][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][=C][N][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | n16ncc2cc5cnc21.N14CCCC17.C17CCCC1.CC6C.C45=O |
CCOc1ccc(C(=O)NCc2cnn3ccccc23)cc1 | 1887229 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][=N][N][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c19cnn2ccccc12.c16ccc8cc1.C48=O.CC5.O56.N47.C79 |
CCOc1cc(-c2nc(C#N)cs2)ccc1OC | 1250579 | [C][C][O][C][=C][C][Branch1][N][C][=N][C][Branch1][Ring1][C][#N][=C][S][Ring1][#Branch1][=C][C][=C][Ring1][=N][O][C] | c14cc6ccc15.c16nc(C#N)cs1.CC3.O34.O5C |
COCC(=O)N1CCN(C(=O)NCc2ccc3c(c2)CCC3)CC1 | 1229086 | [C][O][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | c19ccc2c(c1)CCC2.N14CCN5CC1.C7C4=O.C56=O.CO7.N68.C89 |
O=C(NCC(=O)N1CCCc2ccccc21)c1n[nH]c2c1CCC2 | 1578942 | [O][=C][Branch2][Ring1][Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][Ring1][Branch1] | N14CCCc2ccccc21.c16n[nH]c2c1CCC2.C5C4=O.O=C36.N35 |
COCc1ccc(C(=O)NCc2ccc3ccccc3c2)o1 | 1067578 | [C][O][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][Ring2][Ring1][Ring1] | c19ccc2ccccc2c1.c18ccc7o1.C47=O.CO5.C58.N46.C69 |
COc1cccc(C(=O)N(C)C(C)c2ccc(F)c(F)c2)c1F | 1380977 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring2][F] | c14cccc6c1F.c17ccc(F)c(F)c1.C36=O.N35C.C57C.CO4 |
C=CCn1c(CC)nnc1SCC(=O)Nc1cccc(F)c1C | 331531 | [C][=C][C][N][C][Branch1][Ring1][C][C][=N][N][=C][Ring1][#Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C] | c14cccc(F)c1C.n15c6nnc17.C3C2=O.C=CC5.C6C.S37.N24 |
Cc1cccc(CCNC(=O)c2n[nH]c(=O)c3ccccc23)c1 | 1002788 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | c16n[nH]c(=O)c2ccccc12.Cc1cccc7c1.C7C5.C46=O.N45 |
CC(=O)Nc1cccc(C(=O)NC(C)c2ccccc2Cl)c1 | 296771 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring2][Ring1][C] | c16cccc7c1.c18ccccc1Cl.CC3=O.C47=O.C58C.N36.N45 |
Cc1ccc(NC(=O)Cn2cnnn2)cc1S(C)(=O)=O | 1317915 | [C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][#C][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1ccc4cc1S(C)(=O)=O.n15cnnn1.C3(=O)C5.N34 |
Cc1occc1-c1nnc(SC(C)C(=O)N(C)C)n1N | 388594 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=N][N][=C][Branch1][#C][S][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][N][Ring1][=N][N] | c15nnc4n1N.Cc1occc15.C3(C)C2=O.N2(C)C.S34 |
Oc1cccc(CNc2cccnc2-n2cccn2)c1 | 486847 | [O][C][=C][C][=C][C][Branch2][Ring1][C][C][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][=C][Ring2][Ring1][Ring1] | Oc1cccc5c1.c14cccnc16.n16cccn1.C35.N34 |
COc1ccc2c(c1)CN(C(=O)c1ccccc1-n1cccn1)CC2 | 1846200 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring2][Ring1][Ring2] | c14ccc2c(c1)CN3CC2.c15ccccc16.n16cccn1.C35=O.CO4 |
Cn1cc(C(=O)Nc2nc3ccc(F)cc3s2)cn1 | 1806239 | [C][N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][=N][Ring2][Ring1][C] | c15nc2ccc(F)cc2s1.Cn1cc6cn1.C46=O.N45 |
COCCNS(=O)(=O)c1sccc1Br | 568261 | [C][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Br] | S4(=O)(=O)c1sccc1Br.C2C3.CO2.N34 |
CC1CN(CC(O)c2cccc(F)c2)c2ccccc21 | 1123415 | [C][C][C][N][Branch1][P][C][C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | CC1CN3c2ccccc21.c14cccc(F)c1.C3C4O |
Cn1ccsc1=NC(=O)Cn1cnc2sccc2c1=O | 369369 | [C][N][C][=C][S][C][Ring1][Branch1][=N][C][=Branch1][C][=O][C][N][C][=N][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][=O] | Cn1ccsc1=NC(=O)C3.n13cnc2sccc2c1=O |
Cc1cnc(NC(=O)N(Cc2ccccc2)C2CC2)s1 | 583831 | [C][C][=C][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][S][Ring2][Ring1][Ring1] | Cc1cnc6s1.c18ccccc1.C34=O.N457.C17CC1.N36.C58 |
CC(C)N(CCC#N)C(=O)c1cc(N)ccc1Cl | 483254 | [C][C][Branch1][C][C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Cl] | c15cc(N)ccc1Cl.C4CC#N.CC3C.N234.C25=O |
Cc1oc2ncn(C)c(=O)c2c1C(=O)NCC(C)C | 1787742 | [C][C][O][C][N][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][=Ring1][O][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C] | Cc1oc2ncn(C)c(=O)c2c15.C4C(C)C.C35=O.N34 |
CN(CCc1noc(C2CCCCC2)n1)C(=O)c1cccc(F)c1 | 1854573 | [C][N][Branch2][Ring1][Ring2][C][C][C][=N][O][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=N][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c15cccc(F)c1.c16noc7n1.C17CCCCC1.CN34.C4C6.C35=O |
O=C(CSc1cc[nH]c(=O)n1)N1CCCc2ccccc21 | 1770299 | [O][=C][Branch1][=C][C][S][C][C][=C][NH1][C][=Branch1][C][=O][N][=Ring1][#Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N13CCCc2ccccc21.c15cc[nH]c(=O)n1.O=C3C4.S45 |
COC(=O)c1ccc(-n2nc(C(N)=O)c3c2CCNC3)cc1 | 1257339 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][N][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][Branch2][C][C][N][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | n17nc5c2c1CCNC2.c16ccc7cc1.C46=O.C5(N)=O.CO4 |
O=C(NC1CC1)c1ccccc1NC(=O)c1[nH]nc(C2CC2)c1Cl | 1354564 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][NH1][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Ring1][Branch2][Cl] | c18ccccc15.c17[nH]nc9c1Cl.O=C38.C16CC1.C47=O.C19CC1.N36.N45 |
CN(CCC#N)C(=O)Nc1cccc(OC(F)F)c1 | 1231455 | [C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2] | c16cccc4c1.C5CC#N.O4C(F)F.CN25.C23=O.N36 |
Cc1ccc(C(=O)Nc2ccccc2C#N)cc1NC(=O)c1ccco1 | 923226 | [C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | Cc1ccc8cc16.c15ccccc1C#N.c17ccco1.C38=O.C47=O.N35.N46 |
Cc1occc1COC(=O)c1ccc2c(c1)OCC(=O)N2 | 1053204 | [C][C][O][C][=C][C][=Ring1][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Ring1][Branch2] | c15ccc2c(c1)OCC(=O)N2.Cc1occc16.C35=O.C46.O34 |
CCN(C(=O)C1CSc2nccc(=O)n2C1)C1CCCCC1 | 1398947 | [C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][S][C][=N][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring1][O][C][C][C][C][C][C][Ring1][=Branch1] | C16CSc2nccc(=O)n2C1.C15CCCCC1.N345.C36=O.CC4 |
Cc1ccc(OCCCNC(=O)CC2(O)CCCCC2)cc1 | 1065201 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | Cc1ccc5cc1.C17(O)CCCCC1.C4CC6.C3(=O)C7.O45.N36 |
O=C(NCC1CC1)c1csc(-c2ncccn2)n1 | 628735 | [O][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][C][=C][S][C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][O] | c15csc7n1.c17ncccn1.O=C35.C16CC1.N34.C46 |
CC(=O)N1CCC(C(=O)NCC(C)(C)c2ccncc2)C1 | 1414231 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C] | N13CCC6C1.c17ccncc1.C5C7(C)C.CC3=O.C46=O.N45 |
CCc1ccc(NC(=O)c2cc3c(nc2N)CCC3)cc1 | 1141628 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][N][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | c16cc2c(nc1N)CCC2.c17ccc5cc1.C46=O.CC7.N45 |
O=C(CN1C(=O)COc2ccc(Cl)cc21)NC1CC1 | 14844 | [O][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][N][N][C][C][C][Ring1][Ring1] | O=C3CN1C(=O)COc2ccc(Cl)cc21.C14CC1.N34 |
COc1cccc(N2CCC(C(=O)NC(C)(C)C)C2=O)c1 | 454710 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][=O][=C][Ring2][Ring1][Ring1] | c14cccc7c1.N17CCC6C1=O.C5(C)(C)C.C36=O.CO4.N35 |
Cc1cccc(OCC(=O)NCc2n[nH]c(=O)c3ccccc23)c1 | 1773020 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][O][C][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | c18n[nH]c(=O)c2ccccc12.Cc1cccc6c1.C5C4=O.O56.N47.C78 |
Cc1ccccc1-n1ccnc1SCC(O)CO | 1044184 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][S][C][C][Branch1][C][O][C][O] | Cc1ccccc13.n13ccnc14.C2C(O)CO.S24 |
CN(CC(=O)N1CCC(O)CC1)C(=O)c1cnc(C(C)(C)C)s1 | 1348108 | [C][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][=Branch2] | N12CCC(O)CC1.c15cnc6s1.C4C2=O.C6(C)(C)C.CN34.C35=O |
O=C(CC(F)(F)F)N(Cc1cccs1)C1CC1 | 530417 | [O][=C][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][C][Ring1][Ring1] | O=C2CC(F)(F)F.c15cccs1.N234.C14CC1.C35 |
CCOC(=O)c1cnn(-c2ccccc2)c1-n1c(C)ccc1C | 1593968 | [C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][C][Branch1][C][C][=C][C][=C][Ring1][=Branch1][C] | c15cnn7c16.n16c(C)ccc1C.c17ccccc1.C35=O.CC4.O34 |
CC(NC(=O)N1CCC(CC(N)=O)CC1)c1ccc(C#N)cc1 | 1227285 | [C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][Ring1][#Branch2][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | c16ccc(C#N)cc1.N13CCC5CC1.C5C(N)=O.CC46.C23=O.N24 |
N#Cc1cccc(C(=O)N2CCn3c(Cn4cncn4)cnc3C2)c1 | 1512562 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][=C][N][=C][Ring1][O][C][Ring1][#C][=C][Ring2][Ring1][#Branch1] | N15CCn2c8cnc2C1.N#Cc1cccc6c1.n17cncn1.C56=O.C78 |
O=C(Cc1nc(-c2cccnc2)no1)NCC(F)(F)F | 1550801 | [O][=C][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][N][C][C][Branch1][C][F][Branch1][C][F][F] | c15nc6no1.c16cccnc1.C4C(F)(F)F.O=C3C5.N34 |
COc1ccc(CC(=O)N(C)Cc2ccc(SC)cc2)cc1 | 1935258 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] | c14ccc6cc1.c17ccc8cc1.C6C3=O.N35C.CO4.C57.S8C |
CC(CCC1CCCC1)NC(=O)NC(C)Cn1cncn1 | 1160864 | [C][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N][C][=N][C][=N][Ring1][Branch1] | CC4CC7.C17CCCC1.n16cncn1.C5(C)C6.C23=O.N24.N35 |
COC(=O)C(NC(=O)c1cccc(Br)c1)C(C)(C)C | 1210047 | [C][O][C][=Branch1][C][=O][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C] | C2(=O)C4C(C)(C)C.c15cccc(Br)c1.C35=O.CO2.N34 |
O=C(NC1CC1)c1ccc(NC(=O)C2CCCN2C(=O)C2CC2)cc1 | 1056838 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring1] | c1%10ccc6cc1.C18CCCN15.O=C3%10.C17CC1.C48=O.C59=O.C19CC1.N37.N46 |
CCOC(=O)N1CCC(Nc2cc(C(C)C)nc3cc(C)nn23)CC1 | 1037932 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch2][N][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][C][=C][C][Branch1][C][C][=N][N][Ring1][=N][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] | c17cc9nc2cc(C)nn12.N15CCC8CC1.C45=O.C9(C)C.CC6.O46.N78 |
CCNC(=O)NCc1ccc(Cn2ccccc2=O)cc1 | 752948 | [C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][=C][Ring1][=C] | c18ccc9cc1.n17ccccc1=O.C34=O.CC5.N35.N46.C68.C79 |
CCOC(=O)C1=C(C)C(C(=O)N(CC)CC)=NC1C | 514225 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=N][C][Ring1][=N][C] | C2(=O)C1=C(C)C(C3=O)=NC1C.N356.CC4.O24.C5C.C6C |
CC(c1ccccc1Cl)n1cnc2c1c(=O)n(C)c(=O)n2C | 108604 | [C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | n13cnc2c1c(=O)n(C)c(=O)n2C.c14ccccc1Cl.CC34 |
CC(C)(C)NC(=O)CNC(=O)c1cc(F)ccc1F | 192310 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c16cc(F)ccc1F.CC4(C)C.C2(=O)C5.C36=O.N24.N35 |
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