SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(c1ccc(F)cc1)c1ccc(C2OCCO2)cc1 | 581812 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Branch2][C][O][C][C][O][Ring1][Branch1][C][=C][Ring1][O] | c13ccc(F)cc1.c14ccc5cc1.C15OCCO1.O=C34 |
CCCOC1CCCN(C(=O)c2cc(NC(C)=O)ccc2Cl)C1 | 1668146 | [C][C][C][O][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][Cl][C][Ring2][Ring1][Ring1] | c18cc7ccc1Cl.C16CCCN3C1.CCC5.C38=O.C4(C)=O.O56.N47 |
COCc1cc(CNC(=O)Cn2ccnc2-c2ccccc2)n[nH]1 | 1417534 | [C][O][C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring2][Ring1][Branch1] | c17cc8n[nH]1.n16ccnc19.c19ccccc1.C3(=O)C6.CO4.C47.C58.N35 |
COCC(=O)NCCn1ccc2cc(OC)ccc21 | 1023932 | [C][O][C][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][Ring1][O] | n17ccc2cc5ccc21.C4C3=O.C6C7.CO4.N36.O5C |
CN(Cc1ccccc1)C(=O)c1cc(NC(=O)c2ccco2)n(C)n1 | 539617 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][N][Branch1][C][C][N][=Ring1][=C] | c17cc6n(C)n1.c19ccccc1.c18ccco1.CN35.C37=O.C48=O.C59.N46 |
CC1C(=O)N(c2ccc(F)cc2)CCN1C(=O)c1ccccc1F | 1813623 | [C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][N][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | CC1C(=O)N5CCN13.c15ccc(F)cc1.c14ccccc1F.C34=O |
O=C(CSc1ccc(Br)cc1)N1CCC(CO)CC1 | 496306 | [O][=C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2] | c15ccc(Br)cc1.N12CCC4CC1.O=C2C3.S35.C4O |
CC(CNC(=O)c1cc(-c2ccccc2)no1)Cn1cccn1 | 1848531 | [C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][N][C][=C][C][=N][Ring1][Branch1] | c15cc7no1.c17ccccc1.CC(C4)C6.n16cccn1.C35=O.N34 |
NC(=O)c1n[nH]c2ccc(NC(=O)c3cccnc3)cc12 | 1913104 | [N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][Ring1][#C] | c16n[nH]c2ccc5cc12.c17cccnc1.NC6=O.C47=O.N45 |
COc1ccc(NC(=O)C2CCCN2c2nccc(OC)n2)cc1 | 729851 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=N][C][=C][C][Branch1][Ring1][O][C][=N][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1] | c15ccc7cc1.c16nccc4n1.C18CCCN16.C38=O.CO5.N37.O4C |
CCCCS(=O)(=O)N1CCN(CC(=O)c2ccco2)CC1 | 508152 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=C] | CCCCS4(=O)=O.N14CCN3CC1.c15ccco1.C3C5=O |
CCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C | 254622 | [C][C][O][C][=C][C][=N][C][Branch2][Ring1][Ring1][C][S+1][Branch1][C][O-1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Ring2][Ring1][C][C] | C6[S+]([O-])c1nc2ccccc2[nH]1.c15ccnc6c1C.CC4.O45 |
CCOC(=O)c1[nH]c(C)c(S(=O)(=O)N2CCOCC2)c1C | 1636078 | [C][C][O][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=Ring1][#C][C] | c16[nH]c(C)c(S5(=O)=O)c1C.N15CCOCC1.C36=O.CC4.O34 |
CCS(=O)(=O)c1ccccc1NC(=O)OC(C)(C)C | 1265397 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | CCS(=O)(=O)c1ccccc15.C4(C)(C)C.C23=O.N35.O24 |
O=C(NCc1cccnc1)c1cc(Cn2cnc3ccccc32)[nH]n1 | 913699 | [O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][=C][Branch1][#C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][NH1][N][=Ring1][#C] | n17cnc2ccccc21.c19cccnc1.c16cc8[nH]n1.O=C46.N45.C59.C78 |
Cc1cc(C)nc(NC(=O)NCCc2nnc3n2CCCCC3)c1 | 1550628 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][#Branch1] | c18nnc2n1CCCCC2.Cc1cc7nc(C)c1.C45=O.C6C8.N47.N56 |
COc1cc(-n2c(CCCO)nc3ccccc32)ccc1NC(C)=O | 1857097 | [C][O][C][=C][C][Branch2][Ring1][Ring2][N][C][Branch1][Branch1][C][C][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][=C][C][=C][Ring2][Ring1][Ring1][N][C][Branch1][C][C][=O] | n18c7nc2ccccc21.c15cc8ccc16.C7CCO.C4(C)=O.CO5.N46 |
COc1ccc(CC(=O)C(C#N)c2nc3ccccc3[nH]2)cc1OC | 296411 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1][O][C] | c16nc2ccccc2[nH]1.c14ccc7cc15.C7C(=O)C6C#N.CO4.O5C |
Cc1ccc(CC(=O)NCc2cn(-c3ccccc3)nn2)s1 | 1301899 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][S][Ring2][Ring1][Branch1] | Cc1ccc6s1.c17cn8nn1.c18ccccc1.C6C4=O.N45.C57 |
CNC(=O)C1CCCN(S(=O)(=O)c2cc(OC)ccc2OC)C1 | 98932 | [C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][C][Ring2][Ring1][Ring1] | S6(=O)(=O)c1cc4ccc15.C17CCCN6C1.C37=O.CN3.O4C.O5C |
NC(=O)C1CCN(C(=O)CNC(=O)c2ccc(F)cc2)CC1 | 1591129 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] | C16CCN3CC1.c17ccc(F)cc1.C3(=O)C5.NC6=O.C47=O.N45 |
CCN(CC(C)C#N)C(=O)CNc1c(C)cc(C)cc1C | 1730288 | [C][C][N][Branch1][Branch2][C][C][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C] | c16c(C)cc(C)cc1C.C4C(C)C#N.C2(=O)C5.N234.CC3.N56 |
Cc1csc(SC(C)C(=O)N(C)CCC#N)n1 | 731326 | [C][C][=C][S][C][Branch2][Ring1][C][S][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N][=N][Ring1][S] | Cc1csc5n1.C4(C)C2=O.C3CC#N.N23C.S45 |
CCCCNS(=O)(=O)c1c(N)nc2sccn12 | 720806 | [C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][N][N][=C][S][C][=C][N][Ring1][=Branch2][Ring1][Branch1] | S4(=O)(=O)c1c(N)nc2sccn12.CCCC3.N34 |
CSc1ccc(CN(C)C(=O)c2ccc(C)c(NC(C)=O)c2)cc1 | 1189601 | [C][S][C][=C][C][=C][Branch2][Ring1][=N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c17ccc(C)c6c1.c19ccc8cc1.N35C.C37=O.C4(C)=O.CS9.C58.N46 |
O=C(NCCc1nc[nH]n1)Nc1c(F)cc(F)cc1-c1ccccc1 | 1359740 | [O][=C][Branch1][O][N][C][C][C][N][=C][NH1][N][=Ring1][Branch1][N][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15c7cc(F)cc1F.c17ccccc1.c16nc[nH]n1.O=C23.C4C6.N24.N35 |
CCCNC(=O)c1cc(S(N)(=O)=O)ccc1Br | 562896 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][Br] | c14cc(S(N)(=O)=O)ccc1Br.CCC3.C24=O.N23 |
Cc1ccc(C2CCCN2C(=O)CNC(=O)c2ccccn2)cc1C | 998364 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][C] | Cc1ccc7cc1C.C17CCCN13.c16ccccn1.C3(=O)C5.C46=O.N45 |
N#Cc1ccc(C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)cc1 | 70634 | [N][#C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1] | N#Cc1ccc8cc1.c17ccc6cc1.C5C4=O.O6C(F)F.C38=O.O35.N47 |
CCn1c(SCC(=O)N(C)C2CCC(C)CC2)nnc1C1CC1 | 793070 | [C][C][N][C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=N][N][=C][Ring2][Ring1][C][C][C][C][Ring1][Ring1] | n16c7nnc18.C15CCC(C)CC1.C4C3=O.N35C.C18CC1.CC6.S47 |
O=C(CSc1nc2ccccc2n1C(F)F)c1ccc[nH]1 | 190405 | [O][=C][Branch2][Ring1][Branch1][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][Branch1][C][F][F][C][=C][C][=C][NH1][Ring1][Branch1] | c16nc2ccccc2n15.c14ccc[nH]1.O=C4C3.C5(F)F.S36 |
CN(Cc1ccc(F)cc1)C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 | 1838878 | [C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=C][Ring1][N] | c15ccc2[nH]c(=O)c(=O)[nH]c2c1.c16ccc(F)cc1.CN34.C35=O.C46 |
Cc1cc(NC(=O)C2CN(C)CCO2)nn1-c1cccc(F)c1 | 1749608 | [C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][N][Branch1][C][C][C][C][O][Ring1][#Branch1][=N][N][Ring1][#C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | Cc1cc4nn16.C15CN(C)CCO1.c16cccc(F)c1.C35=O.N34 |
Cc1cc(CNC(=O)CC(c2ccccc2)c2ccccc2)no1 | 669175 | [C][C][=C][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring2][Ring1][#Branch1] | Cc1cc5no1.C3(=O)CC67.c16ccccc1.c17ccccc1.C45.N34 |
CCC(C)CN(C)S(=O)(=O)c1ccc(Cl)cc1N | 487247 | [C][C][C][Branch1][C][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N] | S3(=O)(=O)c1ccc(Cl)cc1N.CCC(C)C2.N23C |
COc1ccccc1OCCc1nc(-c2ccc(C#N)cn2)no1 | 1380389 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=N][O][Ring1][=N] | c17ccc(C#N)cn1.c14ccccc15.c16nc7no1.C3C6.CO4.O35 |
Cc1sc2nc(-c3cccnc3)c(CC#N)n2c1C | 1637054 | [C][C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Branch1][Ring2][C][C][#N][N][Ring1][=C][C][=Ring1][P][C] | Cc1sc2nc5c4n2c1C.c15cccnc1.C4C#N |
O=C(Cc1ccccc1Cl)NCCC(=O)N1CCCC1 | 940514 | [O][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | c15ccccc1Cl.C4CC3=O.N13CCCC1.O=C2C5.N24 |
Cn1cccc1C(=O)NCCNC(=O)c1cc2c([nH]c1=O)CCC2 | 1273015 | [C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][NH1][C][Ring1][=Branch1][=O][C][C][C][Ring1][Branch2] | c18cc2c([nH]c1=O)CCC2.Cn1cccc17.C37=O.C5C6.C48=O.N35.N46 |
COCCNC(=O)c1ccc(NC(=O)C(C)C)cc1 | 820507 | [C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][N] | c17ccc6cc1.C3(=O)C(C)C.C4C5.C27=O.CO4.N25.N36 |
O=C(Cn1cccnc1=O)N1CCCC2(C1)C(=O)Nc1ccccc12 | 1006600 | [O][=C][Branch1][O][C][N][C][=C][C][=N][C][Ring1][=Branch1][=O][N][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | N13CCCC2(C1)C(=O)Nc1ccccc12.n14cccnc1=O.O=C3C4 |
Cc1ccc(NC(=O)c2ccccc2-n2cnnn2)cc1F | 191072 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2][F] | Cc1ccc4cc1F.c15ccccc16.n16cnnn1.C35=O.N34 |
COC(=O)NCCOC(=O)Cn1nc(C)c(Cl)c1C | 1169073 | [C][O][C][=Branch1][C][=O][N][C][C][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C] | n17nc(C)c(Cl)c1C.C3(=O)C7.C24=O.C6C5.CO2.N46.O35 |
O=C(CCC1CCCCC1)NCC(=O)N1CCc2ncccc2C1 | 1175351 | [O][=C][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | N14CCc2ncccc2C1.C16CCCCC1.O=C3CC6.C5C4=O.N35 |
Cc1nc(Cn2c(N)nc3c(F)cccc32)cs1 | 700926 | [C][C][=N][C][Branch2][Ring1][Branch1][C][N][C][Branch1][C][N][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring1][O][=C][S][Ring1][P] | n14c(N)nc2c(F)cccc21.Cc1nc5cs1.C45 |
O=c1[nH]ncc(NC2CCc3cc(F)ccc32)c1Cl | 667375 | [O][=C][NH1][N][=C][C][Branch2][Ring1][C][N][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][=C][Ring1][P][Cl] | N4C1CCc2cc(F)ccc21.O=c1[nH]ncc4c1Cl |
CC(C)C(CNC(=O)N1CCC(C(N)=O)CC1)N1CCOCC1 | 901598 | [C][C][Branch1][C][C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1] | N13CCC6CC1.CC(C)C4C5.N14CCOCC1.C23=O.C6(N)=O.N25 |
Cc1nc(C(=O)NCCn2ncccc2=O)cs1 | 506274 | [C][C][=N][C][Branch1][P][C][=Branch1][C][=O][N][C][C][N][N][=C][C][=C][C][Ring1][=Branch1][=O][=C][S][Ring1][P] | n16ncccc1=O.Cc1nc5cs1.C35=O.C4C6.N34 |
COC(=O)c1ccc(NC(=O)CSc2cn[nH]n2)cc1 | 154387 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][S][C][C][=N][NH1][N][=Ring1][Branch1][C][=C][Ring1][S] | c17ccc6cc1.c18cn[nH]n1.C4(=O)C5.C37=O.CO3.N46.S58 |
CC(C)CCN(CCC#N)C(=O)Cc1ccc(F)c(F)c1 | 1298920 | [C][C][Branch1][C][C][C][C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c15ccc(F)c(F)c1.CC(C)CC3.C4CC#N.C2(=O)C5.N234 |
CN(CC(F)(F)F)C(=O)CNc1cccc(F)c1C#N | 1106451 | [C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][#N] | c15cccc(F)c1C#N.C3C(F)(F)F.C2(=O)C4.CN23.N45 |
COc1cccc(CNC2(Cc3cc(CO)on3)COC2)c1 | 919815 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][Branch1][=N][C][C][C][=C][Branch1][Ring1][C][O][O][N][=Ring1][#Branch1][C][O][C][Ring1][N][=C][Ring2][Ring1][Ring2] | c14cccc%10c1.c17cc8on1.C169COC1.CO4.C5%10.N56.C79.C8O |
CC(=O)c1cc(CCC(=O)Nc2cnc3ccccc3c2)oc1C | 239903 | [C][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][=Ring2][Ring1][Ring2][C] | c15cnc2ccccc2c1.c16cc7oc1C.C7CC4=O.CC6=O.N45 |
C=CCNC(=O)Nc1cccc(OCC(=O)N(C)C)c1 | 578683 | [C][=C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][N][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][=N] | c18cccc6c1.C5C4=O.C=CC7.C23=O.N4(C)C.N27.N38.O56 |
CCCOCCC(=O)Nc1ccccc1C#CCO | 747671 | [C][C][C][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#C][C][O] | c15ccccc1C#CCO.C4CC2=O.CCC3.O34.N25 |
Fc1ccc2c(c1)CCN(Cc1noc(C3CCOCC3)n1)C2 | 1415299 | [F][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Branch2][Ring1][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][O][C][Ring2][Ring1][Ring1] | Fc1ccc2c(c1)CCN4C2.c15noc6n1.C16CCOCC1.C45 |
Cc1ccc(-c2cncc(C(=O)NCC(C)C)c2)cc1 | 475402 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][N][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | Cc1ccc6cc1.c16cncc5c1.C4C(C)C.C35=O.N34 |
CCOc1ccc(-c2cn3nc(C)sc3n2)cc1 | 401390 | [C][C][O][C][=C][C][=C][Branch1][S][C][=C][N][N][=C][Branch1][C][C][S][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][Ring1][#C] | c16cn2nc(C)sc2n1.c15ccc6cc1.CC4.O45 |
CC(C)N(C)c1cccc(NC(=O)NCCCN2CCOCC2)c1 | 930466 | [C][C][Branch1][C][C][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c18cccc9c1.N17CCOCC1.C6CC7.CC5C.N58C.C34=O.N39.N46 |
Cc1cccc(C)c1NC(=O)c1cn(CC(=O)N(C)C)nn1 | 913188 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][N][=N][Ring1][O] | Cc1cccc(C)c14.c15cn6nn1.C6C3=O.C25=O.N3(C)C.N24 |
CC(=O)NCC1CN(c2ccc3c(Cl)ccnc3c2F)CCO1 | 1456614 | [C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=N][C][Ring1][#Branch1][=C][Ring1][O][F][C][C][O][Ring2][Ring1][C] | c16ccc2c(Cl)ccnc2c1F.C17CN6CCO1.CC4=O.N45.C57 |
CCN(CC(=O)OC)C(=O)Cn1nc(C)cc1C | 567444 | [C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C] | n16nc(C)cc1C.C5C2=O.C3(=O)C6.N345.CC4.O2C |
COC(=O)c1ccc(C(=O)Nc2nc(C)c(C(=O)OC)s2)cc1 | 193986 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][S][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c18ccc9cc1.c16nc(C)c7s1.C38=O.C59=O.C47=O.CO3.N56.O4C |
CCNc1nc2c(cc(OCC)c3ncccc32)s1 | 1253100 | [C][C][N][C][=N][C][=C][Branch2][Ring1][C][C][=C][Branch1][Ring2][O][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][S][Ring1][S] | c17nc2c(cc5c3ncccc32)s1.CC6.N67.O45.C4C |
CCc1noc(CC)c1CC(=O)Nc1ccc(SC)cc1 | 1293450 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2] | c14noc5c16.c13ccc7cc1.C6C2=O.CC4.C5C.N23.S7C |
O=C(Cn1cccn1)N1CCC2(CCc3ccccc3O2)CC1 | 1397785 | [O][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][C][C][Branch1][=C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][C][Ring1][#C] | N14CCC2(CCc3ccccc3O2)CC1.n15cccn1.O=C4C5 |
Cn1cc(-c2noc(-c3ccccc3C(F)(F)F)n2)ccc1=O | 1855497 | [C][N][C][=C][Branch2][Ring1][#Branch2][C][=N][O][C][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#C][C][=C][C][Ring2][Ring1][Branch1][=O] | Cn1cc5ccc1=O.c16ccccc14.c15noc6n1.C4(F)(F)F |
CN(CC(=O)OCc1ccc(F)cc1)C(=O)c1cccs1 | 1191973 | [C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c17ccc(F)cc1.c16cccs1.C5C2=O.CN35.C36=O.O24.C47 |
CSc1nc2c(cnn2-c2ccccc2)c(=O)n1N | 5744 | [C][S][C][=N][C][=C][Branch1][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][S][N] | c14nc2c(cnn23)c(=O)n1N.c13ccccc1.CS4 |
CN(C)C(=O)CSc1nnc(-c2cccs2)n1C | 40461 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][#Branch2][C] | c15nnc6n1C.c16cccs1.C3(=O)C4.CN3C.S45 |
O=C(CN1CCCCC1=O)NCCc1nnc2n1CCCCC2 | 1559737 | [O][=C][Branch1][O][C][N][C][C][C][C][C][Ring1][=Branch1][=O][N][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1] | c16nnc2n1CCCCC2.N15CCCCC1=O.O=C3C5.C4C6.N34 |
COC(=O)C1CCN(C(=O)c2scnc2C)CC1 | 1637276 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][=C] | C16CCN4CC1.c15scnc1C.C36=O.C45=O.CO3 |
CCc1onc(C)c1NC(=O)NCc1cccc(C(=O)NC)c1 | 1907352 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][=C][Ring1][#Branch2] | c18onc(C)c16.c19cccc7c1.C23=O.C47=O.CC8.N26.N35.C59.N4C |
Cc1c(F)cccc1NC(=O)N1CCCC1CN1CCOCC1 | 1730987 | [C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][C][C][O][C][C][Ring1][=Branch1] | Cc1c5cccc1F.N13CCCC16.N14CCOCC1.C23=O.N25.C46 |
Cn1nnnc1-c1cccc(C(=O)Nc2nccs2)c1 | 545646 | [C][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][=C] | c16cccc5c1.Cn1nnnc16.c14nccs1.C35=O.N34 |
CN(Cc1ccsc1)Cc1nc2c(cnn2C)c(=O)[nH]1 | 882549 | [C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][C][=N][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][NH1][Ring1][O] | c15nc2c(cnn2C)c(=O)[nH]1.c16ccsc1.CN34.C36.C45 |
COc1ncccc1NC(=O)c1ccc(O)c(Cl)c1 | 1657233 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2] | c15ccc(O)c(Cl)c1.c13ncccc14.C25=O.CO3.N24 |
CC(CNC(=O)Nn1cnc2ccccc21)COCc1ccccc1 | 1558676 | [C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C3(=O)Nn1cnc2ccccc21.c17ccccc1.CC(C4)C6.N36.O45.C57 |
CCOC(=O)CC1NCCc2c(C)cc(F)cc21 | 1093584 | [C][C][O][C][=Branch1][C][=O][C][C][N][C][C][C][=C][Branch1][C][C][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][Ring1][N] | C3(=O)CC1NCCc2c(C)cc(F)cc21.CC4.O34 |
Cc1noc(C)c1CCC(=O)NCCCn1cccn1 | 409572 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1] | Cc1noc(C)c15.C5CC2=O.n14cccn1.C3CC4.N23 |
CCC(C)(C)NC(=O)C1CC(=O)N(c2cccc(Cl)c2)C1 | 408339 | [C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][=N] | C15CC(=O)N6C1.c16cccc(Cl)c1.CCC4(C)C.C35=O.N34 |
O=C(C1CCCC1)N1CCc2c(O)nc(-c3cnccn3)nc2C1 | 251326 | [O][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][C][C][C][=C][Branch1][C][O][N][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][=C][Ring1][=N][C][Ring1][P] | N14CCc2c(O)nc6nc2C1.c16cnccn1.C15CCCC1.O=C45 |
COc1ccc(CNC(=O)c2cn(C)c3ncccc23)cc1OC | 870935 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][O][C] | c18cn(C)c2ncccc12.c15ccc9cc16.C48=O.CO5.C79.N47.O6C |
COc1ccc(NC(=O)CCC(=O)c2ccc(F)c(F)c2)cc1 | 1292253 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][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][Ring2][Ring1][Branch1] | c16ccc(F)c(F)c1.c14ccc5cc1.C3(=O)CCC6=O.CO4.N35 |
Cc1cc(NC(=O)C(C)N2CCOC(Cn3cncn3)C2)no1 | 955471 | [C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][O][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][N][=N][O][Ring2][Ring1][=Branch1] | N15CCOC8C1.Cc1cc6no1.C4(=O)C5C.n17cncn1.N46.C78 |
Cc1oc(-c2ccco2)nc1CC(=O)NCC1CC1c1ccccc1 | 1335009 | [C][C][O][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][=Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1oc7nc15.c18ccccc1.c17ccco1.C5C3=O.C16CC18.N34.C46 |
O=C(Cc1noc2ccccc12)N1CCc2c(F)ccc(F)c2C1 | 1274713 | [O][=C][Branch1][#C][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][=C][Branch1][C][F][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][N] | N13CCc2c(F)ccc(F)c2C1.c14noc2ccccc12.O=C3C4 |
O=C(CCCSc1ccccc1)NCc1csc(=O)[nH]1 | 1333515 | [O][=C][Branch1][=N][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][S][C][=Branch1][C][=O][NH1][Ring1][=Branch1] | O=C2CCC4.c16ccccc1.c15csc(=O)[nH]1.S46.N23.C35 |
Cc1ccc(NCCC(O)c2ccc(C)c(N)c2)cc1 | 1248036 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | c15ccc(C)c(N)c1.Cc1ccc4cc1.C3CC5O.N34 |
CCC(C)NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1 | 32128 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S4(=O)(=O)c1ccccc1.c16ccccc15.CCC3C.C26=O.N23.N45 |
CN(C)C(=O)N1CCN(C2CCN(c3ccc(C#N)cc3)C2=O)CC1 | 892713 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch1][C][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][Ring1][=N][=O][C][C][Ring2][Ring1][Ring2] | c17ccc(C#N)cc1.N15CCN6CC1.C16CCN7C1=O.CN4C.C45=O |
CCC(C)C(=O)NCC1CCN(S(=O)(=O)c2ccccc2)CC1 | 806621 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | S5(=O)(=O)c1ccccc1.C16CCN5CC1.CCC(C)C3=O.N34.C46 |
O=S(=O)(NCc1cc2ccccc2[nH]1)c1ccc2c(c1)OCCO2 | 1847859 | [O][=S][=Branch1][C][=O][Branch1][S][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | O=S4(=O)c1ccc2c(c1)OCCO2.c15cc2ccccc2[nH]1.N34.C35 |
CCC(C)N(CC)S(=O)(=O)c1cc(N)ccc1F | 486738 | [C][C][C][Branch1][C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][F] | S4(=O)(=O)c1cc(N)ccc1F.CCC2C.N234.C3C |
CCc1cccc(NC(=O)CCc2nc(C)no2)c1 | 1051973 | [C][C][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][=C][Ring1][P] | c16cccc4c1.c15nc(C)no1.C3(=O)CC5.CC6.N34 |
COc1ccc(Cl)cc1CNC(=O)Cn1ccc(=O)n(C)c1=O | 1826589 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2][=O] | n15ccc(=O)n(C)c1=O.c13ccc(Cl)cc16.C2(=O)C5.CO3.C46.N24 |
Cc1cc(C)n(CC2CCCCN2C(=O)c2cccc(CC#N)c2)n1 | 1694550 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][O][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring2][C][C][#N][=C][Ring1][=Branch2][N][=Ring2][Ring1][Branch2] | Cc1cc(C)n5n1.C16CCCCN13.c14cccc7c1.C34=O.C7C#N.C56 |
CCOC1CC(NC(=O)Nc2ccncc2)C1OC | 1477048 | [C][C][O][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][=C][O][C] | C16CC9C17.c18ccncc1.C34=O.CC5.O56.N39.N48.O7C |
O=C(COc1ccc2ccccc2c1Br)C1=NC=CC1 | 515285 | [O][=C][Branch2][Ring1][C][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][Br][C][=N][C][=C][C][Ring1][Branch1] | c14ccc2ccccc2c1Br.O=C(C3)C1=NC=CC1.O34 |
COc1ccc(CNC(=O)c2cc3c(C)nn(C)c3s2)cc1 | 264313 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][S][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | c17cc2c(C)nn(C)c2s1.c15ccc8cc1.C47=O.CO5.C68.N46 |
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