SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CN(C)c1ccc(C(=O)Nc2ccc(F)cc2F)cn1 | 426821 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=N][Ring1][P] | c15ccc(F)cc1F.c14ccc6cn1.CN4C.C36=O.N35 |
Nc1ccc2c(c1)N(C(=O)Nc1ccccc1)CCO2 | 975140 | [N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][S] | Nc1ccc2c(c1)N3CCO2.c15ccccc1.C34=O.N45 |
CC(C)N(CCCO)C(=O)c1ccc2c(c1)CCC2 | 1640492 | [C][C][Branch1][C][C][N][Branch1][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c16ccc2c(c1)CCC2.C5CCO.CC4C.N345.C36=O |
CC(=O)Nc1ccc(NC(=O)c2cc3c(C)nn(C)c3s2)cc1 | 1623535 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][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][Ring1] | c18cc2c(C)nn(C)c2s1.c16ccc7cc1.CC4=O.C58=O.N46.N57 |
CCCNC(=O)c1cccc(C(=O)NCc2cccc(Cl)c2)c1 | 1178899 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][P] | c17cccc8c1.c19cccc(Cl)c1.CCC5.C37=O.C48=O.N35.N46.C69 |
COc1ccccc1-c1nnc2sc(-c3ccncc3)nn12 | 54915 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][S][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][N][Ring1][=C][Ring1][O] | c15nnc2sc6nn12.c14ccccc15.c16ccncc1.CO4 |
Cc1cc(C(=O)N2CCC3C(=O)NCCOC3C2)no1 | 1513447 | [C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][N][C][C][O][C][Ring1][Branch2][C][Ring1][N][=N][O][Ring2][Ring1][Ring1] | N14CCC2C(=O)NCCOC2C1.Cc1cc5no1.C45=O |
C=CCNS(=O)(=O)c1c(Cl)cccc1Cl | 193734 | [C][=C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | S3(=O)(=O)c1c(Cl)cccc1Cl.C=CC2.N23 |
CC(Oc1ccccc1)C(=O)Nc1ccc(F)cc1N | 353890 | [C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N] | c15ccc(F)cc1N.c14ccccc1.CC3C2=O.O34.N25 |
O=C(Nc1ncccc1CO)C12CC3CC(CC(C3)C1)C2 | 1877977 | [O][=C][Branch1][N][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2] | C126CC3CC(CC(C3)C1)C2.c15ncccc17.O=C46.N45.C7O |
CCCn1c(C)nnc1SC(C)C(=O)Nc1nc(C)c(C)s1 | 1344632 | [C][C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1] | n15c6nnc1C.c14nc(C)c(C)s1.C3(C)C2=O.CCC5.S36.N24 |
N#Cc1ccc(NC(=O)NCCCNC(=O)c2cccs2)cc1 | 1017202 | [N][#C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] | N#Cc1ccc8cc1.c19cccs1.C6CC7.C34=O.C59=O.N38.N46.N57 |
Cn1c2c(cc(C(=O)N3CC(c4ccccn4)C3)c1=O)CCCC2 | 1008215 | [C][N][C][=C][Branch2][Ring1][#C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring2][Ring1][C][=O][C][C][C][C][Ring2][Ring1][=Branch1] | Cn1c2c(cc6c1=O)CCCC2.c17ccccn1.N15CC7C1.C56=O |
Cc1cc(C)cc(NC(=O)CCCn2cccc2)c1 | 694191 | [C][C][=C][C][Branch1][C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][N][C][=C][C][=C][Ring1][Branch1][=C][Ring2][Ring1][C] | Cc1cc4cc(C)c1.C3(=O)CCC5.n15cccc1.N34 |
CC(NC(=O)Cc1ccc[nH]1)c1ccc(-n2cncn2)cc1 | 1335645 | [C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O] | c16ccc7cc1.c15ccc[nH]1.n17cncn1.C3(=O)C5.CC46.N34 |
Cc1nn(CCC#N)c(C)c1CCC(=O)OCC#Cc1ccccc1 | 1225784 | [C][C][=N][N][Branch1][Branch1][C][C][C][#N][C][Branch1][C][C][=C][Ring1][#Branch2][C][C][C][=Branch1][C][=O][O][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C3C#Cc1ccccc1.Cc1nn4c(C)c15.C5CC2=O.C4CC#N.O23 |
CC(=O)c1cc(Cl)ccc1OCc1ccccn1 | 759781 | [C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c14cc(Cl)ccc13.c15ccccn1.CC4=O.O23.C25 |
Cc1cc(C(F)(F)F)n2nc(C3CCCN3C(=O)C(C)C)cc2n1 | 225181 | [C][C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][N][=C][Branch1][P][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][#C][N][=Ring2][Ring1][#Branch1] | Cc1cc5n2nc6cc2n1.C16CCCN14.C4(=O)C(C)C.C5(F)(F)F |
CSc1ccc(NC(=O)c2cnc[nH]2)cc1Cl | 1215291 | [C][S][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][N][=C][NH1][Ring1][Branch1][C][=C][Ring1][=C][Cl] | c16ccc4cc1Cl.c15cnc[nH]1.C35=O.CS6.N34 |
CCCc1ccc(-c2cc(NC(=O)c3cc[nH]n3)[nH]n2)cc1 | 780380 | [C][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][NH1][N][=Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c17ccc8cc1.c18cc5[nH]n1.c16cc[nH]n1.CCC7.C46=O.N45 |
CCn1ncc(Br)c1C(=O)NCC(=O)OC | 432843 | [C][C][N][N][=C][C][Branch1][C][Br][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C] | n16ncc(Br)c15.C4C2=O.C35=O.CC6.N34.O2C |
COC(=O)c1ccc2oc(C(=O)NC(C)C)nc2c1 | 1880919 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][O][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][C][Ring1][O][=C][Ring1][#C] | c17ccc2oc6nc2c1.C37=O.C46=O.C5(C)C.CO3.N45 |
CCS(=O)(=O)c1ccc(C(=O)Cc2ccccc2)cc1 | 1259566 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C] | CCS(=O)(=O)c1ccc3cc1.c14ccccc1.C3(=O)C4 |
Cc1cccc(C2CCCN(Cc3ccncc3)C2)n1 | 1026815 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][=N][=N][Ring2][Ring1][Ring1] | Cc1cccc6n1.C16CCCN4C1.c15ccncc1.C45 |
O=C(NCC1CCOC1)Nc1ccc2oc(C3CC3)nc2c1 | 591713 | [O][=C][Branch1][#Branch2][N][C][C][C][C][O][C][Ring1][Branch1][N][C][=C][C][=C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][Ring1][Branch2][=C][Ring1][N] | c17ccc2oc9nc2c1.C18CCOC1.O=C45.C19CC1.N46.C68.N57 |
COC(=O)CCCNc1nccc2c(N)ccc(F)c12 | 1530074 | [C][O][C][=Branch1][C][=O][C][C][C][N][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][C][Branch1][C][F][=C][Ring1][N][Ring1][Branch2] | c15nccc2c(N)ccc(F)c12.C3(=O)CCC4.CO3.N45 |
Cc1csc(N(C(=O)Cn2cnc3ccccc3c2=O)C2CC2)n1 | 1103455 | [C][C][=C][S][C][Branch2][Ring1][=C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][#Branch1] | n17cnc2ccccc2c1=O.Cc1csc5n1.C4(=O)C7.N456.C16CC1 |
CCCCCNC(=O)CNC(=O)c1cccc(Br)c1 | 295196 | [C][C][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c16cccc(Br)c1.CCCCC4.C2(=O)C5.C36=O.N24.N35 |
CC(C)COC(=O)Nc1cccc(NC(=O)C(C)n2cncn2)c1 | 1673255 | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=N][C][=N][Ring1][Branch1][=C][Ring1][S] | c17cccc8c1.C5(=O)C9C.n19cncn1.CC(C)C6.C34=O.O36.N47.N58 |
Cc1cccc(NC(=O)CCCS(=O)(=O)c2ccc(F)cc2)c1 | 201047 | [C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][=Branch1] | C3(=O)CCCS(=O)(=O)c1ccc(F)cc1.Cc1cccc4c1.N34 |
Cc1cc(C)cc(N2C(=O)C(C)CS2(=O)=O)c1 | 1645787 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][S][Ring1][#Branch1][=Branch1][C][=O][=O][=C][Ring1][S] | N13C(=O)C(C)CS1(=O)=O.Cc1cc3cc(C)c1 |
Cc1ccc(NC(=O)c2cnn(-c3ccccc3)c2)cc1C | 150095 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=C][Ring2][Ring1][Ring2][C] | Cc1ccc5cc1C.c16cnn7c1.c17ccccc1.C46=O.N45 |
CC(CC(=O)Nc1cccc(O)c1)NC(=O)c1ccccc1 | 1577887 | [C][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cccc(O)c1.CC4CC2=O.c16ccccc1.C36=O.N25.N34 |
CCCN(CC(=O)OC)C(=O)CC1CCCCC1 | 1647400 | [C][C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1] | C16CCCCC1.C5C2=O.C3(=O)C6.CCC4.N345.O2C |
Cc1cc2cc(CNCCN3CCOCC3)c(=O)[nH]c2cc1C | 1800722 | [C][C][=C][C][C][=C][Branch1][=N][C][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][C][=Ring1][P][C][=C][Ring2][Ring1][Branch1][C] | Cc1cc2cc7c(=O)[nH]c2cc1C.N16CCOCC1.C5C6.C47.N45 |
CCN(CC(=O)NC(C)C)C(=O)c1cccc(Cl)c1 | 161907 | [C][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c17cccc(Cl)c1.C5C2=O.N345.C6(C)C.C37=O.CC4.N26 |
Nc1nonc1C(=O)OCC(=O)c1ccc(Cl)cc1 | 8930 | [N][C][=N][O][N][=C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc(Cl)cc1.Nc1nonc14.C3C5=O.C24=O.O23 |
COCC1CCCC12CN(Cc1cnn(C)c1)CCO2 | 1926642 | [C][O][C][C][C][C][C][C][Ring1][Branch1][C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][O][Ring1][=N] | C15CCCC12CN4CCO2.c16cnn(C)c1.CO3.C35.C46 |
COc1ccccc1NC(=O)CCSc1cc(C)ncn1 | 430186 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][S][C][=C][C][Branch1][C][C][=N][C][=N][Ring1][#Branch1] | c13ccccc15.c16cc(C)ncn1.C2(=O)CC4.CO3.N25.S46 |
Cc1cc(C)nc(NC(C)CN2CCOCC2)n1 | 568074 | [C][C][=C][C][Branch1][C][C][=N][C][Branch1][#C][N][C][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][P] | Cc1cc(C)nc5n1.N14CCOCC1.C3(C)C4.N35 |
CCNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl | 1605565 | [C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Ring1][N][Cl] | c15cc(S4(=O)=O)ccc1Cl.C25=O.N4(C)C.CC3.N23 |
COCC(c1ccccn1)N(C)C(=O)c1ccc2[nH]c(C)nc2c1 | 1572613 | [C][O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][Branch1][C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c16ccc2[nH]c(C)nc2c1.c17ccccn1.C4C57.N35C.C36=O.CO4 |
CCOc1cccc(-c2ccc(C(=O)NC3CC3)c(N)n2)c1 | 1133337 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][Branch1][C][N][=N][Ring1][=N][=C][Ring2][Ring1][Ring1] | c19ccc8c(N)n1.c16cccc9c1.C48=O.C17CC1.CC5.O56.N47 |
COc1ccccc1[S+]([O-])C1CCN(C(=O)OC(C)(C)C)C1 | 1899617 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S+1][Branch1][C][O-1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N] | c15ccccc1[S+]([O-])C1CCN3C1.C4(C)(C)C.C23=O.CO5.O24 |
Cc1ccc(CNC(=O)N2CCCC(NS(C)(=O)=O)C2)c(C)c1 | 1233740 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc8c(C)c1.N14CCCC7C1.S6(C)(=O)=O.C34=O.C58.N35.N67 |
Cc1sc2nc(SCc3cccnc3)n(C)c(=O)c2c1C | 394836 | [C][C][S][C][N][=C][Branch1][O][S][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][S][C][=Ring2][Ring1][Ring1][C] | Cc1sc2nc6n(C)c(=O)c2c1C.c15cccnc1.S46.C45 |
CCN(CC)C(=O)c1ccc(OCc2c(C)noc2C)c(OC)c1 | 901178 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][O][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][Branch1][Ring1][O][C][=C][Ring1][P] | c19ccc5c6c1.c1%10c(C)noc1C.N378.C39=O.CC7.C8C.O45.C4%10.O6C |
COCc1cc(NCc2oc3ccccc3c2C)ncn1 | 1451052 | [C][O][C][C][=C][C][Branch1][P][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=N][C][=N][Ring2][Ring1][C] | c18oc2ccccc2c1C.c17cc6ncn1.CO4.C47.N56.C58 |
CSc1ccc(C(=O)Nc2ncn(Cc3cccnc3)n2)o1 | 1215939 | [C][S][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][N][=C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=Ring1][N][O][Ring2][Ring1][Ring2] | c19ccc6o1.c15ncn7n1.c18cccnc1.C46=O.CS9.N45.C78 |
CCc1ccc(C(=O)C(C)Sc2nncn2C)cc1 | 459763 | [C][C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=C][N][Ring1][Branch1][C][C][=C][Ring1][P] | c15ccc4cc1.c16nncn1C.C4(=O)C3C.CC5.S36 |
COc1ccc(F)cc1C(=O)Cn1nnc(-c2ccccc2)n1 | 1594966 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] | c13ccc(F)cc14.n15nnc6n1.c16ccccc1.C4(=O)C5.CO3 |
CCC(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1ccccc1C | 1596536 | [C][C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c16cc(=O)[nH]c2ccccc12.c15ccccc1C.CCC3=O.N345.C46 |
NC(=O)N1CCC(C(=O)NCc2ccc(Cn3cccn3)cc2)CC1 | 737278 | [N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][N][C][C][Ring2][Ring1][=Branch1] | N14CCC7CC1.c19ccc%10cc1.n18cccn1.NC4=O.C57=O.N56.C69.C8%10 |
CN1CC(NC(=O)NCC(O)c2c(F)cccc2F)CCC1=O | 1161325 | [C][N][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][C][C][Ring2][Ring1][Branch1][=O] | CN1CC6CCC1=O.c17c(F)cccc1F.C5C7O.C34=O.N36.N45 |
CC(Cn1cccn1)OC(=O)C(C)N1CCc2ccccc2C1 | 1736937 | [C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | N15CCc2ccccc2C1.n16cccn1.C3(=O)C5C.CC4C6.O34 |
O=C(Nc1nc2ccccc2[nH]1)c1ccc2c(c1)CCC2 | 133780 | [O][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c14nc2ccccc2[nH]1.c15ccc2c(c1)CCC2.O=C35.N34 |
Cc1noc(C)c1CN1CCN(C(=O)C2CCCCC2)CC1 | 593789 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=C] | Cc1noc(C)c16.N14CCN3CC1.C15CCCCC1.C35=O.C46 |
COC(=O)c1ccc(C(=O)NCCOc2ccccc2C)cc1 | 766403 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring1] | c18ccc9cc1.c16ccccc1C.C38=O.C49=O.C7C5.CO3.N47.O56 |
O=C(NCCc1nnc(-c2ccccc2)o1)c1ccccc1F | 524331 | [O][=C][Branch2][Ring1][Branch1][N][C][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c15ccccc1F.c16nnc7o1.c17ccccc1.O=C35.C4C6.N34 |
CC(=O)c1ccc(C)c(NC(=O)COc2ccccc2C)c1 | 711802 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c17ccc(C)c6c1.c15ccccc1C.C3(=O)C4.CC7=O.N36.O45 |
COC(=O)c1ccc(C)c(NC(=O)COc2cccc(C#N)c2)c1 | 484267 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring2] | c18ccc(C)c7c1.c16cccc(C#N)c1.C4(=O)C5.C38=O.CO3.N47.O56 |
Cc1ccc(OCc2cccc(C(=O)NC(C3CC3)C3CC3)c2)cn1 | 1068820 | [C][C][=C][C][=C][Branch2][Ring1][S][O][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][=C][Ring1][S][C][=N][Ring2][Ring1][Branch2] | Cc1ccc6cn1.c1%11cccc8c1.C48=O.C79%10.C19CC1.C1%10CC1.O56.C5%11.N47 |
COC(=O)c1c(C)nn2c(-c3ccco3)ccnc12 | 1033117 | [C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][C][=N][C][=Ring1][#C][Ring1][O] | c15c(C)nn2c6ccnc12.c16ccco1.C45=O.CO4 |
CC(=O)c1csc(NC(=O)c2cnn(CC(C)C)c2C2CC2)n1 | 1436940 | [C][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][Ring2] | c16cnn7c18.c15csc4n1.C7C(C)C.CC5=O.C36=O.C18CC1.N34 |
Cc1[nH]ncc1CCCNC(=O)Nc1cccc(Cl)c1 | 392461 | [C][C][NH1][N][=C][C][=Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c15cccc(Cl)c1.Cc1[nH]ncc16.C6CC4.C23=O.N24.N35 |
CCCCOc1ccc2c(c1)C(c1nccs1)NCC2 | 1528750 | [C][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][N][C][C][Ring1][N] | c14ccc2c(c1)C(c1nccs1)NCC2.CCCC3.O34 |
Cc1csc(C(C#N)C(=O)c2ccccc2-c2ccccc2C#N)n1 | 558059 | [C][C][=C][S][C][Branch2][Ring1][N][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][=N][Ring2][Ring1][Branch2] | c15ccccc1C#N.c13ccccc15.Cc1csc4n1.C4(C#N)C3=O |
Cc1ccc(CNC(=O)NCC(=O)N2CCCC2)c(N2CCCC2)c1 | 1293914 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Branch2] | Cc1ccc9c8c1.N15CCCC1.N18CCCC1.C7C5=O.C34=O.C69.N36.N47 |
CS(=O)(=O)NCC(=O)N1CCCC(n2cncn2)C1 | 1010640 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][O] | N13CCCC6C1.n16cncn1.CS5(=O)=O.C4C3=O.N45 |
CC(C)(C)n1cc(NC(=O)Cc2ccc(F)cc2)cn1 | 692912 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][Ring1][S] | c16ccc(F)cc1.n15cc4cn1.CC5(C)C.C3(=O)C6.N34 |
Cc1cccc(NC(C)C(=O)Nc2cccc(S(N)(=O)=O)c2)c1 | 190895 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1] | c16cccc(S(N)(=O)=O)c1.Cc1cccc5c1.C4(C)C3=O.N45.N36 |
O=C(Cc1c(F)cccc1F)OC1CCCC1n1cccn1 | 1905831 | [O][=C][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][O][C][C][C][C][C][Ring1][Branch1][N][C][=C][C][=N][Ring1][Branch1] | c14c(F)cccc1F.C13CCCC15.n15cccn1.O=C2C4.O23 |
O=C(COCC(F)(F)F)NCc1ccccc1-n1ccnc1 | 894797 | [O][=C][Branch1][N][C][O][C][C][Branch1][C][F][Branch1][C][F][F][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1] | c16ccccc17.C4C(F)(F)F.n17ccnc1.O=C2C3.O34.N25.C56 |
CN1CCCN(C(=O)CCN2CCOC2=O)c2cc(Cl)ccc21 | 1210722 | [C][N][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][N][C][C][O][C][Ring1][Branch1][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][=Branch1] | CN1CCCN3c2cc(Cl)ccc21.N14CCOC1=O.C3(=O)CC4 |
C=CCOC1C2CCC1N(S(=O)(=O)c1cccnc1)CCO2 | 1750312 | [C][=C][C][O][C][C][C][C][C][Ring1][Branch1][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][O][Ring1][P] | C14C2CCC1N5CCO2.S5(=O)(=O)c1cccnc1.C=CC3.O34 |
Cc1cc(C(C)NC(=O)N(C)Cc2nccn2C(F)F)c(C)s1 | 1225664 | [C][C][=C][C][Branch2][Ring1][O][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F][=C][Branch1][C][C][S][Ring2][Ring1][=Branch1] | Cc1cc9c(C)s1.c18nccn17.C59C.C34=O.N46C.C7(F)F.N35.C68 |
Cc1ccc2nc(SCCC3OCCO3)nc(=O)n2c1 | 92380 | [C][C][C][=C][C][=N][C][Branch1][O][S][C][C][C][O][C][C][O][Ring1][Branch1][=N][C][=Branch1][C][=O][N][Ring1][#C][C][=Ring2][Ring1][Ring1] | Cc1ccc2nc6nc(=O)n2c1.C15OCCO1.C4C5.S46 |
Cc1cc(C#N)nn1Cc1ccc2c(c1)OCCCO2 | 1117008 | [C][C][=C][C][Branch1][Ring1][C][#N][=N][N][Ring1][#Branch1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] | c14ccc2c(c1)OCCCO2.Cc1cc(C#N)nn13.C34 |
CCOC(=O)C(NCC1CCCO1)c1ccsc1 | 1816150 | [C][C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][C][C][=C][S][C][=Ring1][Branch1] | C2(=O)C47.C16CCCO1.c17ccsc1.CC3.O23.N45.C56 |
O=C(COc1ccccc1Cl)Nc1nnc(-c2cccnc2)s1 | 524207 | [O][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][O] | c15ccccc1Cl.c16nnc7s1.c17cccnc1.O=C3C4.O45.N36 |
COc1ccccc1NCCCCc1cccc(N)c1 | 706668 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] | c12ccccc14.c15cccc(N)c1.C3CCC5.CO2.N34 |
CNC(=O)c1ccc(Cn2c(=O)oc3cc(Cl)ccc32)cc1 | 904594 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O][C][=C][Ring2][Ring1][C] | n16c(=O)oc2cc(Cl)ccc21.c15ccc7cc1.C45=O.CN4.C67 |
COc1ccc(CCNC(=O)n2ccnc2)cc1OC | 235500 | [C][O][C][=C][C][=C][Branch1][#C][C][C][N][C][=Branch1][C][=O][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][S][O][C] | c14ccc7cc15.C3(=O)n1ccnc1.C7C6.CO4.N36.O5C |
CCOc1cc(C(N)=O)ccc1OCc1cccc(C)c1 | 137206 | [C][C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][=C][Ring1][=Branch2][O][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | c14cc6ccc15.c17cccc(C)c1.C6(N)=O.CC2.O24.O35.C37 |
CC1CC1CNC(=O)C1CCCN1C(=O)c1cccs1 | 675880 | [C][C][C][C][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | C15CCCN13.c16cccs1.CC1CC17.C25=O.C36=O.C47.N24 |
O=C1CN(C(=O)c2cc(F)c(F)cc2Cl)c2ccccc2N1 | 351946 | [O][=C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Branch1] | O=C1CN3c2ccccc2N1.c14cc(F)c(F)cc1Cl.C34=O |
CC(C)(C)OC(=O)N1CCN(Cc2nccc(N)n2)CC1 | 1867487 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][C][=N][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1][C][C][Ring1][=C] | N14CCN6CC1.c17nccc(N)n1.CC5(C)C.C34=O.O35.C67 |
Cc1ccsc1CNC(=O)CNC(=O)c1c(F)cccc1Cl | 941175 | [C][C][C][=C][S][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] | c16c(F)cccc1Cl.Cc1ccsc17.C2(=O)C5.C36=O.C47.N24.N35 |
Cc1csc(NC(=O)NCCc2nc3ccc(F)cc3[nH]2)n1 | 1281579 | [C][C][=C][S][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][=N][Ring2][Ring1][Branch1] | c18nc2ccc(F)cc2[nH]1.Cc1csc7n1.C45=O.C6C8.N47.N56 |
COc1ccc(OCCSc2ncn[nH]2)cc1 | 177416 | [C][O][C][=C][C][=C][Branch1][N][O][C][C][S][C][=N][C][=N][NH1][Ring1][Branch1][C][=C][Ring1][#C] | c14ccc5cc1.c17ncn[nH]1.C3C6.CO4.O35.S67 |
Cc1ccc(C2c3c(nn(-c4ccccc4)c3O)NC(=O)C2C#N)cc1 | 1790359 | [C][C][=C][C][=C][Branch2][Ring1][S][C][C][C][=Branch1][P][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][O][N][C][=Branch1][C][=O][C][Ring1][P][C][#N][C][=C][Ring2][Ring1][=Branch2] | Cc1ccc(C2c3c(nn5c3O)NC(=O)C2C#N)cc1.c15ccccc1 |
CCN1CCOC(=O)C1CC(=O)Nc1ccccc1 | 761053 | [C][C][N][C][C][O][C][=Branch1][C][=O][C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13CCOC(=O)C15.c14ccccc1.C5C2=O.CC3.N24 |
CC(=O)N1CCN(CC(O)c2ccccc2F)CC1 | 313831 | [C][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][S] | N13CCN4CC1.c15ccccc1F.C4C5O.CC3=O |
C=CCNC(=O)C(CC)N(c1ccc(Cl)cc1)S(C)(=O)=O | 257798 | [C][=C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c16ccc(Cl)cc1.C2(=O)C4CC.S5(C)(=O)=O.C=CC3.N456.N23 |
Cc1c(Cl)cc(C(=O)N(C)CCCC2CCCO2)cc1Cl | 1420134 | [C][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][Cl] | Cc1c(Cl)cc5cc1Cl.C16CCCO1.C4CC6.C35=O.N34C |
CCN(CC)C(=O)c1ccc(CN2C(=O)CSc3ccccc32)o1 | 135474 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][O][Ring1][P] | C8N1C(=O)CSc2ccccc21.c17ccc8o1.N456.C47=O.CC5.C6C |
CC(Cn1cccn1)NC(=O)NC1CCSc2ccccc21 | 638285 | [C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N4C1CCSc2ccccc21.n16cccn1.CC5C6.C34=O.N35 |
CS(=O)(=O)NCCC1CCCCN1C(=O)c1ccc(F)cc1 | 1566885 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | C16CCCCN12.c15ccc(F)cc1.CS4(=O)=O.C3C6.C25=O.N34 |
CCCS(=O)(=O)N1CCCC1C(=O)c1cccs1 | 709829 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | CCCS2(=O)=O.N12CCCC13.c14cccs1.C34=O |
Cc1cc(NC(=O)N(C)C2CCCN(c3ccccc3)C2=O)n(C)n1 | 1733197 | [C][C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O][N][Branch1][C][C][N][=Ring2][Ring1][Branch2] | C17CCCN8C1=O.Cc1cc6n(C)n1.c18ccccc1.C45=O.N57C.N46 |
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