SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(C)OCc1ccc(CNC(=O)c2c(F)cccc2F)cc1 | 673019 | [C][C][Branch1][C][C][O][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][C] | c17c(F)cccc1F.c18ccc9cc1.CC4C.C37=O.O45.C58.C69.N36 |
CCc1[nH]c(SCC(=O)Nc2ncccn2)nc1C | 323655 | [C][C][C][NH1][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][C][=Ring1][S][C] | c16[nH]c7nc1C.c15ncccn1.C4C3=O.CC6.S47.N35 |
CSc1ncc(CNC(C)c2cnn(-c3ccccc3)c2C)cn1 | 754712 | [C][S][C][=N][C][=C][Branch2][Ring1][=Branch2][C][N][C][Branch1][C][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][C][=N][Ring2][Ring1][=Branch1] | c19ncc6cn1.c17cnn8c1C.c18ccccc1.C57C.CS9.C46.N45 |
CCOc1ccccc1OCc1nn2c(C(C)C)nnc2s1 | 253946 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][N][=C][Ring1][Branch2][S][Ring1][O] | c17nn2c8nnc2s1.c15ccccc16.C8(C)C.CC3.O35.O46.C47 |
COc1nc(CC(C)C)nc(NCc2ccccc2)c1N | 1245365 | [C][O][C][=N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][N] | c13nc6nc5c1N.c17ccccc1.C6C(C)C.CO3.N45.C47 |
CC(C)OCCS(=O)(=O)c1ccc(C(F)(F)F)cn1 | 1188563 | [C][C][Branch1][C][C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2] | C3CS(=O)(=O)c1ccc4cn1.C4(F)(F)F.CC2C.O23 |
CC(OCCC1CCN(C(=O)OC(C)(C)C)CC1)c1cnccn1 | 1449997 | [C][C][Branch2][Ring1][O][O][C][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][=C][N][=C][C][=N][Ring1][=Branch1] | C18CCN3CC1.c17cnccn1.C6(C)(C)C.CC47.C5C8.C23=O.O45.O26 |
O=C(CN1CC=C(c2ccc(O)cc2)CC1)NCc1cccs1 | 742508 | [O][=C][Branch2][Ring1][#Branch1][C][N][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=N][N][C][C][=C][C][=C][S][Ring1][Branch1] | N14CC=C(c2ccc(O)cc2)CC1.c16cccs1.O=C3C4.N35.C56 |
CN(C)c1ccc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1 | 58733 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1] | c17ccc(C#N)cc1.c16ccc8cc1.C5C4=O.CN6C.C38=O.O35.N47 |
CCS(=O)(=O)N1CCn2c(Cn3cncn3)cnc2C1C | 1497257 | [C][C][S][=Branch1][C][=O][=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] | N14CCn2c6cnc2C1C.CCS4(=O)=O.n15cncn1.C56 |
Cc1ccccc1C(=O)Nc1ccnn1CC(C)C | 910782 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][Branch1][C][C][C] | Cc1ccccc14.c13ccnn15.C5C(C)C.C24=O.N23 |
COCC(C)(CCO)NC(=O)Nc1cccc(Br)c1C | 1746891 | [C][O][C][C][Branch1][C][C][Branch1][Ring2][C][C][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C] | c16cccc(Br)c1C.C4C5(C)CCO.C23=O.CO4.N25.N36 |
CC(=O)Nc1ccc(O)c(C(=O)NCCc2cn3ccccc3n2)c1 | 754386 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][=C][Ring2][Ring1][Branch1] | c19cn2ccccc2n1.c17ccc(O)c8c1.CC4=O.C58=O.C6C9.N47.N56 |
Nc1cc(C(=O)N2CCCCC2)cc(C(=O)N2CCCCC2)c1 | 1765995 | [N][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | Nc1cc5cc6c1.N13CCCCC1.N14CCCCC1.C35=O.C46=O |
C=CCC(=O)NC1CC(=O)N(CCCc2ccccc2)C1 | 224541 | [C][=C][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C] | C14CC(=O)N5C1.c16ccccc1.C=CCC3=O.C5CC6.N34 |
CCN(CCO)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl | 496542 | [C][C][N][Branch1][Ring2][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Cl] | S4(=O)(=O)c1cc5ccc1Cl.C5(F)(F)F.N234.C3CO.CC2 |
CCn1nc(C)cc1C(=O)NCc1ccnc(OC2CCC2)c1 | 1368433 | [C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O] | n18nc(C)cc17.c19ccnc4c1.C15CCC1.C37=O.CC8.N36.C69.O45 |
CC(=O)Nc1ccc(C)c(NC(=O)NCCC2=CCCCC2)c1 | 646592 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c17ccc(C)c8c1.C6CC1=CCCCC1.CC3=O.C45=O.N37.N48.N56 |
CC(C)n1nccc1NC(=O)c1cc2c([nH]c1=O)CCCC2 | 923248 | [C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][NH1][C][Ring1][=Branch1][=O][C][C][C][C][Ring1][=Branch2] | c15cc2c([nH]c1=O)CCCC2.n16nccc14.CC6C.C35=O.N34 |
COc1cccc(C(=O)NCc2cccc(OCC#N)c2)c1F | 1386004 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Branch1][O][C][C][#N][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][F] | c15cccc8c1F.c19cccc6c1.C38=O.C4C#N.CO5.N37.C79.O46 |
COC(=O)CNC(=O)CCSc1ccccc1Cl | 459172 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c16ccccc1Cl.C3(=O)CC5.C2(=O)C4.CO2.N34.S56 |
Cc1ccc(N2CCCC2=O)c(C(=O)NCc2ccccc2C)c1 | 1064263 | [C][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc7c5c1.c16ccccc1C.N17CCCC1=O.C35=O.N34.C46 |
CNC(=O)CCN1C(=O)C(=O)c2cc(C)cc(F)c21 | 728378 | [C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][Ring1][=N] | C3(=O)CCN1C(=O)C(=O)c2cc(C)cc(F)c21.CN3 |
CCNC(=O)c1ccc(C)c(NCC(=O)NC2(C#N)CCCC2)c1 | 764970 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring1][N][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1] | c19ccc(C)c8c1.C17(C#N)CCCC1.C6C4=O.C39=O.CC5.N35.N68.N47 |
Cc1c(OCC(=O)NCCCO)ccc2c3c(c(=O)oc12)CCCC3 | 110303 | [C][C][=C][Branch1][N][O][C][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][C][=C][Branch1][N][C][=Branch1][C][=O][O][C][Ring2][Ring1][Ring2][=Ring1][#Branch1][C][C][C][C][Ring1][#Branch2] | Cc1c6ccc2c3c(c(=O)oc12)CCCC3.C5C4=O.C7CCO.O56.N47 |
COc1ccc(CCC(=O)N2CCC(CC(N)=O)CC2)cc1OC | 535229 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][O][C] | c14ccc7cc15.N13CCC6CC1.C7CC3=O.C6C(N)=O.CO4.O5C |
O=C1COc2cc(C(=O)NCc3cccc(Cl)c3)ccc2N1 | 357929 | [O][=C][C][O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][C][=C][Ring1][P][N][Ring2][Ring1][Branch1] | O=C1COc2cc6ccc2N1.c17cccc(Cl)c1.C46=O.N45.C57 |
COCCOc1ncccc1C(=O)N(C)Cc1cccc(F)c1 | 734796 | [C][O][C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c15ncccc17.c18cccc(F)c1.C3C4.C27=O.N26C.CO3.O45.C68 |
Cc1nn(C)c(C)c1NC(=O)c1cnc2c(cnn2C(C)C)c1 | 440403 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][O][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][=C][Ring1][N] | c15cnc2c(cnn26)c1.Cc1nn(C)c(C)c14.C35=O.C6(C)C.N34 |
CNS(=O)(=O)c1cccc(CNC(C(N)=O)c2ccccc2)c1 | 1210460 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C] | S5(=O)(=O)c1cccc6c1.c17ccccc1.C47C(N)=O.CN5.C36.N34 |
CCOc1ccc(C(=O)c2cccc(N)c2)c(Cl)c1 | 973641 | [C][C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][Branch1][C][Cl][=C][Ring1][S] | c14ccc5c(Cl)c1.c16cccc(N)c1.C56=O.CC3.O34 |
O=S(=O)(c1cccc(F)c1)N1CCN(C2CC2)CC1 | 686505 | [O][=S][=Branch1][C][=O][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch2] | O=S3(=O)c1cccc(F)c1.N13CCN4CC1.C14CC1 |
COC(=O)C(C)CN(C)C(=O)c1cnc(C2CCCO2)s1 | 1346796 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2] | C3(=O)C(C)C5.c16cnc7s1.C17CCCO1.N45C.C46=O.CO3 |
CCOC(=O)CSc1ncn(-c2cc(C)nc(N)n2)n1 | 279403 | [C][C][O][C][=Branch1][C][=O][C][S][C][N][=C][N][Branch1][#C][C][=C][C][Branch1][C][C][=N][C][Branch1][C][N][=N][Ring1][Branch2][N][=Ring1][=N] | c16cc(C)nc(N)n1.c17ncn6n1.C3(=O)C5.CC4.O34.S57 |
CC(=O)N1CCN(C(=O)CCCC(O)c2ccccc2)CC1 | 713439 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | C4(=O)CCCC5O.N13CCN4CC1.c15ccccc1.CC3=O |
Nc1nc(-c2ccncc2)ncc1C(=O)N1CCCC1 | 1138253 | [N][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | Nc1nc5ncc14.c15ccncc1.N13CCCC1.C34=O |
O=C(C1COc2ccc(F)cc2C1)N1CCN(c2cnccn2)CC1 | 1381886 | [O][=C][Branch2][Ring1][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O][N][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | C15COc2ccc(F)cc2C1.N13CCN4CC1.c14cnccn1.O=C35 |
Cc1cccc(NC(=O)c2onc(-c3ccccc3)c2N)c1 | 1141679 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][=C][Ring2][Ring1][Branch1] | Cc1cccc5c1.c16onc7c1N.c17ccccc1.C46=O.N45 |
Cc1cc(Cn2cccc(C(F)(F)F)c2=O)on1 | 477784 | [C][C][C][=C][Branch2][Ring1][Branch1][C][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][=O][O][N][=Ring1][P] | n13cccc5c1=O.Cc1cc4on1.C5(F)(F)F.C34 |
CN1C(=O)CCc2cc(-c3nccnc3C#N)ccc21 | 1116152 | [C][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][O][C][=N][C][=C][N][=C][Ring1][=Branch1][C][#N][=C][C][=C][Ring1][=C][Ring2][Ring1][Ring1] | CN1C(=O)CCc2cc4ccc21.c14nccnc1C#N |
NC(=O)C1Cc2ccccc2CN1Cc1cccc(C(F)(F)F)c1 | 1813004 | [N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | C14Cc2ccccc2CN13.c15cccc6c1.C6(F)(F)F.NC4=O.C35 |
COC(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1 | 56701 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][NH1][Ring1][#C] | c17cc2cc4c5c6c2[nH]1.C37=O.CO3.O4C.O5C.O6C |
CC(=O)c1cc2c(cc1NC(=O)c1ccc(F)cc1F)OCO2 | 483270 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][O][C][O][Ring2][Ring1][C] | c15cc2c(cc14)OCO2.c16ccc(F)cc1F.CC5=O.C36=O.N34 |
CN(CC(=O)NC(C)(C)C)S(=O)(=O)c1ccc2c(c1)CCCC2 | 166341 | [C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1] | S6(=O)(=O)c1ccc2c(c1)CCCC2.C4C3=O.C5(C)(C)C.CN46.N35 |
CC(=O)NCC1CCCN(c2ccc(C#N)cc2F)C1 | 1003319 | [C][C][=Branch1][C][=O][N][C][C][C][C][C][N][Branch1][=C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][F][C][Ring1][#C] | c15ccc(C#N)cc1F.C16CCCN5C1.CC3=O.N34.C46 |
O=C(CSc1ccccc1Br)N1CCC1 | 517709 | [O][=C][Branch1][N][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C][C][Ring1][Ring2] | c14ccccc1Br.O=C2C3.N12CCC1.S34 |
COC1CCC2OCCN(C(=O)c3ccc(F)c(Cl)c3F)C2C1 | 1546851 | [C][O][C][C][C][C][O][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][F][C][Ring1][P][C][Ring2][Ring1][Branch1] | C15CCC2OCCN4C2C1.c16ccc(F)c(Cl)c1F.C46=O.CO5 |
CCCOC(C)C(=O)Nc1cc(Cl)ccc1N | 485563 | [C][C][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N] | c15cc(Cl)ccc1N.C4(C)C2=O.CCC3.O34.N25 |
Cc1cc(Br)cc(C)c1NCCn1cccn1 | 1835176 | [C][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][C][=C][Ring1][Branch2][N][C][C][N][C][=C][C][=N][Ring1][Branch1] | Cc1cc(Br)cc(C)c13.n14cccn1.C2C4.N23 |
CC(C)CC1COCCN1C(=O)CCc1nc(-c2nc[nH]n2)no1 | 1700649 | [C][C][Branch1][C][C][C][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][=N][O][Ring1][#Branch2] | C14COCCN13.c15nc6no1.C3(=O)CC5.c16nc[nH]n1.CC(C)C4 |
COC(=O)c1cccnc1N1CCC(c2nc3ccccc3[nH]2)CC1 | 235374 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][#C] | c17nc2ccccc2[nH]1.c16cccnc15.N15CCC7CC1.C46=O.CO4 |
CCc1ccc2c(Br)cnc(C(N)=O)c2c1 | 1754827 | [C][C][C][=C][C][=C][C][Branch1][C][Br][=C][N][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][#Branch2][=C][Ring1][=C] | c14ccc2c(Br)cnc3c2c1.C3(N)=O.CC4 |
CCOc1c(Br)cc(C(=O)NCC(C)O)cc1OC | 1577608 | [C][C][O][C][=C][Branch1][C][Br][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][=C][Ring1][=C][O][C] | c14c5cc7cc1Br.C6C(C)O.C27=O.CC3.O34.N26.O5C |
Cc1ccc(C(=O)NCCS(N)(=O)=O)c(C)c1 | 522047 | [C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][S][Branch1][C][N][=Branch1][C][=O][=O][C][Branch1][C][C][=C][Ring1][S] | Cc1ccc4c(C)c1.C3CS(N)(=O)=O.C24=O.N23 |
Cc1ccc(F)c(CNc2ccc(Cn3cncn3)cc2)c1 | 1339529 | [C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Branch1][C][N][C][=C][C][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][N][=C][Ring2][Ring1][Branch1] | Cc1ccc(F)c7c1.c15ccc8cc1.n16cncn1.C47.N45.C68 |
COc1ccc(C(=O)N2CCCCC2c2nccs2)c(OC)c1 | 1018547 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=N][C][=C][S][Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c14ccc6c5c1.N13CCCCC17.c17nccs1.C36=O.CO4.O5C |
Cn1ncc2c(N(Cc3ccccc3)Cc3ccccc3)ncnc21 | 195671 | [C][N][N][=C][C][=C][Branch2][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][=C][Ring2][Ring1][Branch1][Ring2][Ring1][Branch2] | Cn1ncc2c6ncnc21.c17ccccc1.c18ccccc1.N456.C47.C58 |
O=C(Nc1cccnc1)C1CCCN1C(=O)c1cc2cccn2cn1 | 1167513 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][N][Ring1][Branch1][C][=N][Ring1][=Branch2] | c17cc2cccn2cn1.c15cccnc1.C16CCCN14.O=C36.C47=O.N35 |
N#CCCCCOC(=O)c1cc(-c2ccccc2Cl)[nH]n1 | 1274103 | [N][#C][C][C][C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][NH1][N][=Ring1][N] | c16ccccc1Cl.N#CCCCC4.c15cc6[nH]n1.C35=O.O34 |
COc1ccc(-c2c(C)cn(C)c(=O)c2C#N)cc1 | 703621 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][Branch1][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][=Branch2][C][#N][C][=C][Ring1][P] | c14c(C)cn(C)c(=O)c1C#N.c13ccc4cc1.CO3 |
Cc1ccc(C)c(N(C)S(=O)(=O)c2cccc(-n3cnnn3)c2)c1 | 808174 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=N][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O][=C][Ring2][Ring1][#Branch1] | S4(=O)(=O)c1cccc6c1.Cc1ccc(C)c5c1.n16cnnn1.N45C |
CCc1noc(CC)c1CNC(=O)NC(C)c1ccc(F)c(F)c1 | 1293675 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c19ccc(F)c(F)c1.c16noc7c18.C23=O.C59C.CC6.C7C.C48.N24.N35 |
NC(=O)CCCNC(=O)C1(c2cccc(Cl)c2)CCCC1 | 1824589 | [N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][C][C][Ring1][N] | c16cccc(Cl)c1.NC(=O)CCC4.C156CCCC1.C35=O.N34 |
CSc1nnc(NC(=O)C2COc3ccccc3O2)s1 | 516457 | [C][S][C][=N][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][S][Ring2][Ring1][C] | C16COc2ccccc2O1.c17nnc5s1.C46=O.CS7.N45 |
CCOc1cccc(CO)c1OCc1ccncc1 | 480152 | [C][C][O][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | c14cccc6c15.c17ccncc1.CC2.O24.C6O.O35.C37 |
Cc1cccc(C(=O)Nc2c(-c3ccccc3)nc3sccn23)n1 | 232460 | [C][C][=C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][S][C][=C][N][Ring1][=C][Ring1][Branch1][=N][Ring2][Ring1][#Branch1] | c15c7nc2sccn12.Cc1cccc6n1.c17ccccc1.C46=O.N45 |
CC(C)(C)OC(=O)NCCc1nnc2n1CCCC2 | 1745909 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1] | c17nnc2n1CCCC2.CC5(C)C.C34=O.C6C7.O35.N46 |
CCN(C(=O)CNC(=O)Nc1ccc(OC)cc1)C1CCCCC1 | 245951 | [C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][C][C][C][C][Ring1][=Branch1] | c18ccc5cc1.C19CCCCC1.C2(=O)C7.N269.C34=O.CC6.N37.N48.O5C |
CC(Nc1cccc(F)c1)C(=O)Nc1cccc(C#N)c1 | 426250 | [C][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c15cccc(C#N)c1.c14cccc(F)c1.CC3C2=O.N34.N25 |
COc1ccccc1NC(=O)c1cccc(OCC(F)F)n1 | 1341716 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O] | c15ccccc16.c17cccc4n1.C3C(F)F.C27=O.CO5.N26.O34 |
Cc1ccc(F)c(S(=O)(=O)NCCNC(=O)OC(C)(C)C)c1 | 895324 | [C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch1] | Cc1ccc(F)c(S7(=O)=O)c1.C4(C)(C)C.C5C6.C23=O.N57.N36.O24 |
CN(C)c1nc2nonc2nc1NCCN1CCCCC1=O | 220207 | [C][N][Branch1][C][C][C][=N][C][=N][O][N][=C][Ring1][Branch1][N][=C][Ring1][=Branch2][N][C][C][N][C][C][C][C][C][Ring1][=Branch1][=O] | c14nc2nonc2nc15.N16CCCCC1=O.CN4C.C3C6.N35 |
O=C1C(=O)N(Cc2ccc(Cl)cc2)c2ccc(F)cc21 | 321472 | [O][=C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring1] | O=C1C(=O)N(C3)c2ccc(F)cc21.c13ccc(Cl)cc1 |
N#Cc1cccc(CN2C(=O)OCC2C(=O)NCCn2cccn2)c1 | 1515839 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=N][Ring1][Branch1][=C][Ring2][Ring1][#Branch1] | N#Cc1cccc8c1.N17C(=O)OCC15.n16cccn1.C35=O.C4C6.C78.N34 |
C=CCN(CC=C)S(=O)(=O)c1cccc(F)c1 | 784251 | [C][=C][C][N][Branch1][Ring2][C][C][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | S4(=O)(=O)c1cccc(F)c1.C=CC2.N234.C3C=C |
CC(C)(C)OC(=O)NCCNC(=O)Nc1cc(F)ccc1F | 876514 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c19cc(F)ccc1F.CC6(C)C.C23=O.C7C8.C45=O.O26.N37.N48.N59 |
CN(C(=O)c1cc2c(cn1)[nH]c1ncccc12)c1ccccc1 | 1503417 | [C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][NH1][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cc2c(cn1)[nH]c1ncccc12.c14ccccc1.CN34.C35=O |
O=S1(=O)CCCCN1CCOc1cccc2cccnc12 | 789990 | [O][=S][=Branch1][C][=O][C][C][C][C][N][Ring1][#Branch1][C][C][O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1] | c14cccc2cccnc12.O=S1(=O)CCCCN15.C5C3.O34 |
CN(CC(=O)NC1(C(N)=O)CCCCC1)c1ncnc2[nH]cnc12 | 1570372 | [C][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C][C][C][Ring1][=Branch2][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1] | c16ncnc2[nH]cnc12.C157CCCCC1.C4C3=O.CN46.C7(N)=O.N35 |
CCc1cc(N2CCC3(O)CCCCC3C2)n2nccc2n1 | 1033917 | [C][C][C][C][=C][Branch2][Ring1][C][N][C][C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][C][Ring1][O][N][N][=C][C][=C][Ring1][Branch1][N][=Ring2][Ring1][Ring2] | N14CCC2(O)CCCCC2C1.c15cc4n2nccc2n1.CC5 |
Cc1ccc(NC(=O)CSc2nc(=O)[nH]c3c2CCCC3)cc1 | 1594386 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][S][C][=N][C][=Branch1][C][=O][NH1][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | c17nc(=O)[nH]c2c1CCCC2.Cc1ccc6cc1.C4(=O)C5.N46.S57 |
COc1cccc(S(=O)(=O)Cc2nc(C)no2)c1 | 602369 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][=C][Ring1][S] | c13cccc(S(=O)(=O)C4)c1.c14nc(C)no1.CO3 |
COc1cccc2cc(CNC(=O)N3CCC(C(N)=O)CC3)oc12 | 948046 | [C][O][C][=C][C][=C][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][O][C][Ring2][Ring1][=Branch1][=Ring2][Ring1][C] | c16cccc2cc9oc12.N15CCC8CC1.C45=O.C8(N)=O.CO6.C79.N47 |
COC(=O)C1=C(C)N(C)C(=O)NC1c1ccc(C)cc1 | 13058 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | C2(=O)C1=C(C)N(C)C(=O)NC13.c13ccc(C)cc1.CO2 |
Cc1cc(Br)ccc1C(=O)N1CCCN(C(N)=O)CC1 | 952328 | [C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][#Branch2] | Cc1cc(Br)ccc14.N12CCCN3CC1.C24=O.C3(N)=O |
COCCc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1 | 1671600 | [C][O][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][P] | O4S(=O)(=O)c1ccc(F)cc1.c15ccc4cc1.C3C5.CO3 |
C#CCOc1cccc(COC(=O)c2scnc2C2CC2)c1 | 1369307 | [C][#C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][O][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][C] | c16cccc8c1.c17scnc19.C#CC4.C37=O.C19CC1.O46.C58.O35 |
Cc1cnc(C(=O)Nc2ccc(Br)cc2C)cn1 | 279126 | [C][C][=C][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][=N][Ring1][P] | c14ccc(Br)cc1C.Cc1cnc5cn1.C35=O.N34 |
Cc1c(Br)cccc1C(=O)NCCc1n[nH]c(=O)[nH]1 | 1076021 | [C][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=N][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1] | Cc1c4cccc1Br.c15n[nH]c(=O)[nH]1.C24=O.C3C5.N23 |
Cc1ccc2ncc(CN(CC(O)c3ccc(F)cc3)C3CC3)n2c1 | 1444332 | [C][C][C][=C][C][=N][C][=C][Branch2][Ring1][#Branch2][C][N][Branch1][P][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][N][Ring2][Ring1][Ring2][C][=Ring2][Ring1][Branch2] | Cc1ccc2ncc7n2c1.c18ccc(F)cc1.C5C8O.N456.C16CC1.C47 |
CCCSc1nnc(NC(=O)c2c(C)noc2C)s1 | 466702 | [C][C][C][S][C][=N][N][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][S][Ring1][#C] | c16c(C)noc1C.c17nnc5s1.CCC4.C36=O.S47.N35 |
CCCc1ccc(CNc2ncccc2CO)cc1 | 1262537 | [C][C][C][C][=C][C][=C][Branch1][=N][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][Ring1][S] | c15ccc6cc1.c14ncccc17.CCC5.C36.N34.C7O |
CCC(CC)NC(=O)Cn1cnc2ncccc2c1=O | 807703 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][N][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | n15cnc2ncccc2c1=O.CCC4CC.C3(=O)C5.N34 |
CCc1c(C)c2ccc(NC(=O)c3cccc(C#N)c3)cc2[nH]c1=O | 1661704 | [C][C][C][=C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring1][P][NH1][C][Ring2][Ring1][=Branch1][=O] | c17c(C)c2ccc5cc2[nH]c1=O.c16cccc(C#N)c1.C46=O.CC7.N45 |
CCn1ccc(NC(=O)Nc2cc(C)cc(C)c2)n1 | 859622 | [C][C][N][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][=N][Ring1][P] | c16cc(C)cc(C)c1.n17ccc5n1.C34=O.CC7.N35.N46 |
CCCNC(=O)C1CC(=O)N(Cc2ccco2)C1 | 400128 | [C][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][N] | C15CC(=O)N6C1.c17ccco1.CCC4.C35=O.N34.C67 |
Cc1sc2nc(C(C)OC(=O)C3CC3C)[nH]c(=O)c2c1C | 129090 | [C][C][S][C][N][=C][Branch1][S][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][NH1][C][=Branch1][C][=O][C][=Ring1][S][C][=Ring2][Ring1][Ring1][C] | Cc1sc2nc7[nH]c(=O)c2c1C.C16CC1C.C57C.C46=O.O45 |
CC(C)(C)c1n[nH]cc1CNc1ccc(N2CCCC2=O)cc1 | 1232526 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][NH1][C][=C][Ring1][Branch1][C][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N] | c14ccc7cc1.c15n[nH]cc16.N17CCCC1=O.CC5(C)C.C36.N34 |
COc1cccc(OCC(=O)N2CCC(=O)CC2)c1 | 425344 | [C][O][C][=C][C][=C][C][Branch2][Ring1][C][O][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][=C][Ring1][P] | c15cccc6c1.N13CCC(=O)CC1.C4C3=O.CO5.O46 |
CCOc1ccccc1CCC(=O)NCc1cccnc1 | 1628823 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14ccccc16.c17cccnc1.C6CC2=O.CC3.O34.N25.C57 |
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