SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1ccc(NC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1 | 75842 | [C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C][C][=C][Ring2][Ring1][=Branch1] | c16c(C)nn7c1C.Cc1ccc5cc1.c17ccccc1.C46=O.N45 |
CC(=O)Nc1cccc(NCC(=O)Nc2cc(C)on2)c1 | 405721 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][C][N][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=C][Ring1][P] | c17cccc8c1.c16cc(C)on1.C5C4=O.CC3=O.N37.N58.N46 |
CCOc1cc(N2CCN(C(=O)Nc3ccccc3)CC2)nc(C)n1 | 1609585 | [C][C][O][C][=C][C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][=N][C][Branch1][C][C][=N][Ring2][Ring1][=Branch1] | c17cc8nc(C)n1.N18CCN4CC1.c19ccccc1.C45=O.CC6.O67.N59 |
C=CCNc1ncc(C(=O)N2CCOC(c3ccccc3C)C2)s1 | 1462500 | [C][=C][C][N][C][=N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][S][Ring2][Ring1][Ring2] | N14CCOC8C1.c18ccccc1C.c16ncc7s1.C=CC5.C47=O.N56 |
CCC(NC(=O)c1cc(OC)cc(OC)c1)c1ccc(C)cc1 | 270264 | [C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c16cc3cc4c1.c17ccc(C)cc1.CCC57.C26=O.N25.O3C.O4C |
CC(=O)N(C)c1ccc(NC(=O)OC(C)(C)C)cc1 | 158420 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=C] | c16ccc7cc1.C5(C)(C)C.CC3=O.N36C.C24=O.N47.O25 |
CCc1noc(C)c1C(=O)NCc1ccc(Cl)cc1 | 1612606 | [C][C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15noc(C)c14.c16ccc(Cl)cc1.C24=O.CC5.N23.C36 |
O=C(COc1cccc(Cl)c1)Nc1ccc(-n2cnnn2)cc1 | 279107 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O] | c15cccc(Cl)c1.c16ccc7cc1.n17cnnn1.O=C3C4.O45.N36 |
Cc1cc(C(=O)NC2CCSc3ccc(Cl)cc32)[nH]n1 | 680133 | [C][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][O][NH1][N][=Ring2][Ring1][Ring1] | N4C1CCSc2ccc(Cl)cc21.Cc1cc5[nH]n1.C45=O |
CCNc1cncc(S(=O)(=O)NCc2ccc(F)cc2)c1 | 845459 | [C][C][N][C][=C][N][=C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C] | c16cncc(S5(=O)=O)c1.c17ccc(F)cc1.CC3.N36.N45.C47 |
CCn1nc(C(=O)Nc2c(C)cccc2C)ccc1=O | 217172 | [C][C][N][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][=C][C][Ring1][P][=O] | n16nc5ccc1=O.c14c(C)cccc1C.C35=O.CC6.N34 |
COc1ccc(CN(C)C(=O)c2csnc2C)cc1OC | 540237 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][S][N][=C][Ring1][Branch1][C][C][=C][Ring1][P][O][C] | c14ccc8cc15.c17csnc1C.N36C.C37=O.CO4.C68.O5C |
COc1nc(C)ccc1CNC(=O)N1CCCCC1C | 898345 | [C][O][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C] | c14nc(C)ccc16.N13CCCCC1C.C23=O.CO4.C56.N25 |
O=C(NCc1cc(Cl)c2c(c1)OCCCO2)C1CCOCC1 | 831376 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][C][O][Ring1][Branch2][C][C][C][O][C][C][Ring1][=Branch1] | c16cc(Cl)c2c(c1)OCCCO2.C15CCOCC1.O=C35.N34.C46 |
COC(=O)c1sccc1S(=O)(=O)Nc1ccccc1F | 146570 | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c15sccc1S3(=O)=O.c14ccccc1F.C25=O.CO2.N34 |
CCNC(=O)c1ccc(NCc2nccn2C(F)F)c(C)c1 | 1280504 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F][C][Branch1][C][C][=C][Ring1][P] | c17ccc6c(C)c1.c19nccn18.C37=O.C8(F)F.CC4.N34.N56.C59 |
Cc1ccc(S(=O)(=O)NC(C)C(=O)N(C)C2CC2)cc1 | 674018 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring1] | Cc1ccc(S5(=O)=O)cc1.C4(C)C3=O.N36C.C16CC1.N45 |
Cn1cnnc1-c1cncc(NC(c2ccccc2)C2CC2)c1 | 1556773 | [C][N][C][=N][N][=C][Ring1][Branch1][C][=C][N][=C][C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring1][P] | c17cncc4c1.Cn1cnnc17.c16ccccc1.C356.C15CC1.N34 |
O=C(NCc1ccccc1CN1CCOCC1)Nc1ccccc1 | 263875 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccccc18.N15CCOCC1.c16ccccc1.O=C23.N24.C47.C58.N36 |
COC(=O)c1c(C)[nH]c(C(=O)COc2ccc(C#N)cc2OC)c1C | 1782068 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][O][C][=C][Ring2][Ring1][Ring2][C] | c15ccc(C#N)cc16.c18c(C)[nH]c7c1C.C7(=O)C4.C38=O.CO3.O45.O6C |
Cc1cccc(-c2ccc(C(=O)NCc3ccco3)c(=O)[nH]2)c1 | 1077124 | [C][C][=C][C][=C][C][Branch2][Ring1][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring1][S][=C][Ring2][Ring1][=Branch1] | c18ccc6c(=O)[nH]1.Cc1cccc8c1.c17ccco1.C46=O.N45.C57 |
Cc1ccc2ncc(C(=O)N3CCCC4CCCC43)n2c1 | 1394097 | [C][C][C][=C][C][=N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][Branch1][Ring1][=Branch2][N][Ring1][S][C][=Ring2][Ring1][Ring2] | Cc1ccc2ncc6n2c1.N15CCCC2CCCC21.C56=O |
CN(C)C(=O)CCNS(=O)(=O)c1c(Cl)cccc1Cl | 347845 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | S4(=O)(=O)c1c(Cl)cccc1Cl.C2(=O)CC3.CN2C.N34 |
O=C(NCc1ccc(Cl)cc1)C1(c2cc(-c3ccco3)on2)CC1 | 776110 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][P][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][N][=Ring1][#Branch2][C][C][Ring1][=N] | c17ccc(Cl)cc1.c19cc8on1.c18ccco1.C169CC1.O=C46.N45.C57 |
COc1ccc(OC)c(C(C)NC(=O)NCc2ncn(C)n2)c1 | 1441949 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | c15ccc6c%10c1.c19ncn(C)n1.C7%10C.C34=O.CO5.O6C.N37.N48.C89 |
CCc1noc(CC)c1CNC(=O)Nc1ccc(F)cc1C#N | 1905286 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][#N] | c15ccc(F)cc1C#N.c16noc7c18.C23=O.CC6.C7C.C48.N24.N35 |
Cn1c(SCCCc2nc(-c3ccccc3)no2)nnc1C1CC1 | 174917 | [C][N][C][Branch2][Ring1][=Branch1][S][C][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][=N][N][=C][Ring2][Ring1][Ring2][C][C][C][Ring1][Ring1] | Cn1c6nnc17.c15nc8no1.c18ccccc1.C4CC5.C17CC1.S46 |
COC(=O)C(C)NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1C | 946575 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][C] | S4(=O)(=O)c1cc(S(C)(=O)=O)ccc1C.C2(=O)C3C.CO2.N34 |
Cc1oc(C(=O)N(C)CCc2cccs2)cc1S(N)(=O)=O | 1905702 | [C][C][O][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][S][Ring1][Branch1][=C][C][=Ring1][S][S][Branch1][C][N][=Branch1][C][=O][=O] | Cc1oc5cc1S(N)(=O)=O.c16cccs1.C35=O.N34C.C4C6 |
COCCCNC(=O)CCc1c(C)nc2c(c(C)nn2C)c1C | 1600393 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][N][=C][C][Branch1][#Branch2][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=C][Ring1][N][C] | c16c(C)nc2c(c(C)nn2C)c1C.C3(=O)CC6.C4CC5.CO4.N35 |
CCCCOC1CC(N(C)C(=O)Cc2cccnc2)C1(C)C | 1878782 | [C][C][C][C][O][C][C][C][Branch2][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][#C][Branch1][C][C][C] | C15CC6C1(C)C.c17cccnc1.CCCC4.C3(=O)C7.N36C.O45 |
CC(C)CCNC(=O)c1cnc2sc(N3CCCC3)nn2c1=O | 1622256 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][S][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][N][Ring1][#Branch2][C][Ring1][=C][=O] | c17cnc2sc6nn2c1=O.CC(C)CC5.N16CCCC1.C47=O.N45 |
O=C(Nc1nc[nH]n1)c1ccc(N2CCOCC2)cc1 | 698138 | [O][=C][Branch1][=Branch2][N][C][N][=C][NH1][N][=Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N] | c16ccc5cc1.N15CCOCC1.c14nc[nH]n1.O=C36.N34 |
COC(=O)C(C)C(NC(=O)Cc1ccc[nH]1)c1ccccc1 | 1377372 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(=O)C(C)C46.c16ccccc1.c15ccc[nH]1.C3(=O)C5.CO2.N34 |
CC(=O)OCCCC1C(=O)CC(C)CC1CC#N | 1527034 | [C][C][=Branch1][C][=O][O][C][C][C][C][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Ring1][Branch2][C][C][#N] | C14C(=O)CC(C)CC15.C3CC4.CC2=O.C5C#N.O23 |
CCn1nnc(-c2ccccc2NC(=O)c2ccc(C)cc2)n1 | 26579 | [C][C][N][N][=N][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Branch1] | c17ccccc14.c15ccc(C)cc1.n16nnc7n1.C35=O.CC6.N34 |
O=c1cc(-c2ccccc2)nc2n1CCN2Cc1cccnc1 | 875849 | [O][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][N][C][C][N][Ring1][Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | O=c1cc5nc2n1CCN23.c15ccccc1.c14cccnc1.C34 |
CN(C)C(=O)COc1cccc(NC(=O)N(C)Cc2ccccc2)c1 | 633531 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C] | c17cccc9c1.c1%10ccccc1.C3(=O)C6.CN3C.C45=O.N58C.O67.N49.C8%10 |
O=C(CC1C=CCC1)N1CCN(C2CCCC2)CC1 | 437401 | [O][=C][Branch1][=Branch2][C][C][C][=C][C][C][Ring1][Branch1][N][C][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][O] | N13CCN4CC1.C15C=CCC1.C14CCCC1.O=C3C5 |
O=C1CC(c2ccccc2)c2ncn(-c3cccc(Cl)c3)c2N1 | 476063 | [O][=C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Ring1][N][N][Ring2][Ring1][=Branch1] | O=C1CC(c2ccccc2)c2ncn4c2N1.c14cccc(Cl)c1 |
CCc1nonc1NC(=O)COc1c(C)cccc1C | 188320 | [C][C][C][=N][O][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C] | c14c(C)cccc1C.c16nonc15.C2(=O)C3.CC6.N25.O34 |
COc1ccccc1NC(=O)Nc1cccc(-n2cnnn2)c1 | 172487 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O] | c15ccccc16.c17cccc8c1.n18cnnn1.C34=O.CO5.N36.N47 |
CC(CCc1ccco1)NC(=O)c1cc2ccccc2c(=O)[nH]1 | 1841135 | [C][C][Branch1][#Branch2][C][C][C][=C][C][=C][O][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O] | c15cc2ccccc2c(=O)[nH]1.CC4CC6.c16ccco1.C35=O.N34 |
Cc1ccc(F)c(NC(=O)CCSc2ccccn2)c1 | 1293700 | [C][C][=C][C][=C][Branch1][C][F][C][Branch1][P][N][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | Cc1ccc(F)c5c1.c16ccccn1.C3(=O)CC4.N35.S46 |
Cc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2C)o1 | 1781448 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][O][Ring2][Ring1][Branch1] | c16nc2ccccc2c(=O)n1C.Cc1ccc5o1.C5(=O)C4.S46 |
COc1ccccc1C(=O)Nc1cnc2sc(C(C)C)nn2c1=O | 260771 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][N][=C][S][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][N][Ring1][Branch2][C][Ring1][N][=O] | c15cnc2sc7nn2c1=O.c14ccccc16.C36=O.C7(C)C.CO4.N35 |
O=C(Nc1ccc2oc(=O)[nH]c2c1)c1cccc(OCC(F)F)n1 | 1343387 | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][O][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O] | c16ccc2oc(=O)[nH]c2c1.c17cccc5n1.C4C(F)F.O=C37.N36.O45 |
COc1ccc(F)cc1-c1cc(C#N)c(C2CC2)o1 | 1144338 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][Branch1][Ring1][C][#N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][#Branch2] | c13ccc(F)cc15.c15cc(C#N)c4o1.C14CC1.CO3 |
Cc1cccc(NC(=O)CSc2nnc(C)n2-n2cccc2)c1C | 93248 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][N][C][=C][C][=C][Ring1][Branch1][=C][Ring2][Ring1][=Branch1][C] | c16nnc(C)n1-n1cccc1.Cc1cccc5c1C.C3(=O)C4.N35.S46 |
Cc1c(C(=O)NCCCO)cnn1-c1cccc(C(F)(F)F)c1 | 1757220 | [C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][C][C][O][C][=N][N][Ring1][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | Cc1c4cnn16.c16cccc5c1.C3CCO.C5(F)(F)F.C24=O.N23 |
Cc1cc(Cl)ccc1NC(=O)CCn1c(=O)oc2ccccc21 | 131629 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | n15c(=O)oc2ccccc21.Cc1cc(Cl)ccc14.C3(=O)CC5.N34 |
CC(Cc1cccs1)NC(=O)C1COCCO1 | 381121 | [C][C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][O][C][C][O][Ring1][=Branch1] | C14COCCO1.c15cccs1.CC3C5.C24=O.N23 |
COC(=O)c1ccc(Cl)cc1OCc1ccc(C(N)=O)cc1 | 987391 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | c15ccc(Cl)cc14.c17ccc6cc1.C25=O.C6(N)=O.CO2.O34.C37 |
COc1ccc(CNC(=O)NC(C)C)cc1NC(C)=O | 1075278 | [C][O][C][=C][C][=C][Branch1][=N][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][=C][N][C][Branch1][C][C][=O] | c15ccc9cc18.C23=O.C7(C)C.C4(C)=O.CO5.C69.N26.N37.N48 |
CN(Cc1ccc(F)c(F)c1)C(=O)Cc1cc2ccccc2[nH]c1=O | 626487 | [C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O] | c16cc2ccccc2[nH]c1=O.c15ccc(F)c(F)c1.C3(=O)C6.CN34.C45 |
O=C1CCN(c2cc(-c3ccncc3)nc(-c3cccnc3)n2)CC1 | 960408 | [O][=C][C][C][N][Branch2][Ring1][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2] | c14cc5nc6n1.O=C1CCN4CC1.c15ccncc1.c16cccnc1 |
O=C(Nc1cccc(O)c1)c1cc(F)ccc1-n1cnnn1 | 336236 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=N][N][=N][Ring1][Branch1] | c14cc(F)ccc15.c13cccc(O)c1.n15cnnn1.O=C24.N23 |
COCCNC(C(=O)OC)c1ccc(F)c(Br)c1 | 737762 | [C][O][C][C][N][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2] | c16ccc(F)c(Br)c1.C56C2=O.C3C4.CO3.N45.O2C |
CCC(NC(=O)c1ccc(C)c(NC(C)=O)c1)C(C)C | 1659626 | [C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][O][C][Branch1][C][C][C] | c16ccc(C)c5c1.CCC4C(C)C.C26=O.C3(C)=O.N24.N35 |
CC1CC(CNC(=O)NCC2CCCO2)CCO1 | 1468216 | [C][C][C][C][Branch1][S][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][C][O][Ring1][P] | CC1CC8CCO1.C17CCCO1.C34=O.C58.N35.N46.C67 |
CC(NC(=O)N(CCCCO)C1CC1)c1nnc2ccccn12 | 1311954 | [C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][C][O][C][C][C][Ring1][Ring1][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c18nnc2ccccn12.C6CCCO.CC58.C34=O.N467.C17CC1.N35 |
CC(=O)Nc1cc(C(=O)NCCCC2CCCC2)ccc1F | 739240 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][P][F] | c16cc7ccc1F.C18CCCC1.C5CC8.CC3=O.C47=O.N36.N45 |
CC(C)=CCN1CCn2nc(C(=O)NCc3ccccn3)cc2C1 | 1686967 | [C][C][Branch1][C][C][=C][C][N][C][C][N][N][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][#C][C][Ring2][Ring1][Ring1] | N15CCn2nc7cc2C1.c19ccccn1.CC=8C.C=8C5.C47=O.N46.C69 |
CCOC(=O)C(C)Sc1nnc(-c2ccco2)c(-c2ccco2)n1 | 43964 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][S] | c16nnc7c8n1.C3(=O)C5C.c17ccco1.c18ccco1.CC4.O34.S56 |
COc1cccc(C(=O)NCCO)c1OC(F)F | 1577344 | [C][O][C][=C][C][=C][C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][O][=C][Ring1][N][O][C][Branch1][C][F][F] | c13cccc6c14.O4C(F)F.C26=O.C5CO.CO3.N25 |
Cc1nnc(SCC(=O)NCCSc2ncn[nH]2)s1 | 757697 | [C][C][=N][N][=C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][S][C][=N][C][=N][NH1][Ring1][Branch1][S][Ring2][Ring1][C] | Cc1nnc7s1.c18ncn[nH]1.C5C3=O.C4C6.S57.N34.S68 |
CCCn1c(C)nnc1SC(C)C(=O)Nc1cc(F)ccc1C | 1340184 | [C][C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C] | c14cc(F)ccc1C.n15c6nnc1C.C3(C)C2=O.CCC5.S36.N24 |
O=C(Nc1cccnc1)c1cc(-c2ccc(Br)cc2)on1 | 83066 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O][N][=Ring1][N] | c16ccc(Br)cc1.c14cccnc1.c15cc6on1.O=C35.N34 |
Cc1c(C)n(Cc2ccccc2)c2ncnc(NCc3ccccn3)c12 | 193054 | [C][C][=C][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=N][C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2][Ring1][=C] | Cc1c(C)n6c2ncnc5c12.c18ccccc1.c17ccccn1.C68.N45.C47 |
COC(=O)c1ccc(N2CCC(c3c[nH]c4ncccc34)CC2)nn1 | 1403437 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][C][Branch1][=C][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C][N][=N][Ring2][Ring1][Branch1] | c18c[nH]c2ncccc12.c17ccc6nn1.N16CCC8CC1.C57=O.CO5 |
O=C(NCCCN1CCCC1=O)NC1c2ccccc2CC1O | 778125 | [O][=C][Branch1][=N][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O] | N4C1c2ccccc2CC1O.N16CCCC1=O.C5CC6.O=C34.N35 |
CCN1CC(CN(C)Cc2nnc(C(C)(C)C)o2)Oc2ccccc21 | 1849196 | [C][C][N][C][C][Branch2][Ring1][Branch2][C][N][Branch1][C][C][C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | N13CC6Oc2ccccc21.c17nnc8o1.C8(C)(C)C.N45C.CC3.C46.C57 |
CCCn1nc(C(=O)NC(C)c2ccc(OC)c(OC)c2)ccc1=O | 530460 | [C][C][C][N][N][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][C][Ring2][Ring1][Branch1][=O] | n18nc7ccc1=O.c19ccc4c5c1.CCC8.C37=O.C69C.N36.O4C.O5C |
CCCS(=O)(=O)N1CCCC1c1nc2ccccc2s1 | 666563 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c14nc2ccccc2s1.CCCS3(=O)=O.N13CCCC14 |
COc1ccccc1-c1n[nH]c(=O)c(Cc2ccccc2)n1 | 341852 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][NH1][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C] | c16n[nH]c(=O)c4n1.c13ccccc16.c15ccccc1.CO3.C45 |
CC1CN(Cc2csc(NC(=O)CC3C=CCC3)n2)CC(C)O1 | 355245 | [C][C][C][N][Branch2][Ring1][Branch2][C][C][=C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][Branch1][=N][Ring1][=C][C][C][Branch1][C][C][O][Ring2][Ring1][=Branch1] | CC1CN5CC(C)O1.c17csc6n1.C18C=CCC1.C4(=O)C8.C57.N46 |
CN(C(=O)c1ccc(-c2ccccn2)[nH]c1=O)C1CCc2ccccc21 | 1683188 | [C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][NH1][C][Ring1][N][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | CN3C1CCc2ccccc21.c14ccc5[nH]c1=O.c15ccccn1.C34=O |
COC(=O)CNC(=O)NCCc1ccccc1Br | 803781 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c17ccccc1Br.C2(=O)C5.C34=O.C6C7.CO2.N35.N46 |
CCc1ccccc1CNC(=O)N1CCN(C(=O)C2CCCO2)CC1 | 1167240 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N] | c18ccccc19.N14CCN5CC1.C17CCCO1.C34=O.C57=O.CC8.C69.N36 |
COc1ccc(CC2(c3ccc(F)cc3)NC(N)=NC2=O)cc1OC | 1000791 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][Branch1][C][N][=N][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Branch1][O][C] | c14ccc7cc15.C168NC(N)=NC1=O.c18ccc(F)cc1.CO4.C67.O5C |
Cc1nc(C)c(N)c(-c2ccc3c(c2)NC(=O)CCO3)n1 | 1582459 | [C][C][=N][C][Branch1][C][C][=C][Branch1][C][N][C][Branch2][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][O][Ring1][=Branch2][=N][Ring2][Ring1][Ring2] | c14ccc2c(c1)NC(=O)CCO2.Cc1nc4c(N)c(C)n1 |
N#CCOc1ccc(NC(=O)c2cn(Cc3ccccc3)nn2)cc1 | 372565 | [N][#C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][N][C][=C][Ring2][Ring1][Branch1] | c16ccc7cc1.c18cn9nn1.c1%10ccccc1.N#CC5.C48=O.O56.N47.C9%10 |
COCCNC(=O)c1nc2c3c4c(sc3ncn2n1)CCCC4 | 54124 | [C][O][C][C][N][C][=Branch1][C][=O][C][N][=C][C][C][=C][Branch1][=N][S][C][=Ring1][Branch1][N][=C][N][Ring1][=Branch2][N][=Ring1][N][C][C][C][C][Ring1][N] | c18nc2c3c4c(sc3ncn2n1)CCCC4.C6C7.C58=O.CO6.N57 |
Cc1nc(NC(=O)c2ccc3c(c2)OCO3)ccc1Cl | 202908 | [C][C][=N][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][Cl] | c16ccc2c(c1)OCO2.Cc1nc5ccc1Cl.C46=O.N45 |
O=C(COc1nncc2ccccc12)N1CCCc2ccccc21 | 708110 | [O][=C][Branch1][P][C][O][C][=N][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | c15nncc2ccccc12.N13CCCc2ccccc21.O=C3C4.O45 |
COc1cc(S(=O)(=O)CCO)c(OC)cc1NC(C)=O | 108316 | [C][O][C][=C][C][Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][=C][Branch1][Ring1][O][C][C][=C][Ring1][=C][N][C][Branch1][C][C][=O] | c13cc(S(=O)(=O)CCO)c4cc15.C2(C)=O.CO3.O4C.N25 |
O=C(C1CCCCC1)N1CCC(OCc2ccc(F)cc2)CC1 | 1422752 | [O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C] | N13CCC5CC1.c17ccc(F)cc1.C16CCCCC1.O=C36.O45.C47 |
CCOc1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2CC)cc1F | 1669556 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=Ring1][=Branch2][C][C][C][=C][Ring2][Ring1][Ring2][F] | c15ccc6cc1F.c17[nH]c(C)c8c19.C37=O.C8(C)=O.CC4.O45.N36.C9C |
NC(=O)CN1CCCC1c1cncc(-n2ccnc2)n1 | 1026038 | [N][C][=Branch1][C][=O][C][N][C][C][C][C][Ring1][Branch1][C][=C][N][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=N][Ring1][O] | c15cncc4n1.N13CCCC15.n14ccnc1.NC(=O)C3 |
Cc1ccccc1-c1noc(CNC(=O)c2ccccc2)n1 | 1612743 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][#C] | Cc1ccccc17.c17noc6n1.c15ccccc1.C35=O.C46.N34 |
C#CCNC(=O)CNC(=O)Nc1ccccc1-c1cccs1 | 1840058 | [C][#C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] | c17ccccc18.c18cccs1.C2(=O)C6.C#CC5.C34=O.N25.N36.N47 |
CCC(NC(=O)CCc1cnn(C)c1)c1ccc2c(c1)CC(C)(C)O2 | 1456009 | [C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][Branch2] | c15ccc2c(c1)CC(C)(C)O2.c16cnn(C)c1.C3(=O)CC6.CCC45.N34 |
Cn1ccc(NC2CC(c3ccc(Cl)cc3)C2)n1 | 491421 | [C][N][C][=C][C][Branch2][Ring1][Branch1][N][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][O][=N][Ring1][P] | c16ccc(Cl)cc1.Cn1ccc4n1.C15CC6C1.N45 |
O=c1[nH]nc(CCn2ccnc2-c2cccc3c2oc2ccccc23)[nH]1 | 1009152 | [O][=C][NH1][N][=C][Branch2][Ring1][=N][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][NH1][Ring2][Ring1][=Branch2] | c16cccc2c1oc1ccccc12.O=c1[nH]nc5[nH]1.n14ccnc16.C5C4 |
COCCC1(C(=O)Nc2ccc3c(c2)COC3)CCCC1 | 1421812 | [C][O][C][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][C][C][C][C][Ring1][P] | c16ccc2c(c1)COC2.C178CCCC1.C5C8.C47=O.CO5.N46 |
COCCN1CCN(C(=O)c2ccccc2COC)CC1=O | 1420455 | [C][O][C][C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][C][Ring1][P][=O] | N17CCN3CC1=O.c16ccccc18.C4C7.C36=O.CO4.C58.O5C |
CCn1cc(S(=O)(=O)N2CCC(C)CC2C)cn1 | 1154746 | [C][C][N][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][C][=N][Ring1][S] | n14cc(S3(=O)=O)cn1.N13CCC(C)CC1C.CC4 |
O=C(c1ccncc1)N1CCC(c2nnc(C(F)(F)F)o2)CC1 | 1521140 | [O][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][Ring1][=Branch2][C][C][Ring1][#C] | N13CCC6CC1.c14ccncc1.c16nnc5o1.C5(F)(F)F.O=C34 |
CCn1nccc1CNc1ccc(NC(=O)OC)c(F)c1 | 1932378 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][N][C][=C][C][=C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][C][Branch1][C][F][=C][Ring1][N] | c15ccc6c(F)c1.n17nccc18.C23=O.CC7.C48.N45.N36.O2C |
CCOC(=O)c1cc(-c2c(C)cc(OCC)cc2C)[nH]c(=O)n1 | 1724381 | [C][C][O][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][C][C][=C][Branch1][C][C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][#Branch2][C][NH1][C][=Branch1][C][=O][N][=Ring2][Ring1][C] | c18c(C)cc6cc1C.c17cc8[nH]c(=O)n1.C37=O.CC4.O34.O56.C5C |
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