SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1cccc(OCCCC(=O)Nc2ccc3c(c2)COC3)c1 | 1407981 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | c17ccc2c(c1)COC2.Cc1cccc6c1.C5CCC4=O.O56.N47 |
N#Cc1nsc(C(=O)Nc2ccc(F)c(F)c2)c1N | 1142091 | [N][#C][C][=N][S][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring1][S][N] | N#Cc1nsc5c1N.c14ccc(F)c(F)c1.C35=O.N34 |
Cc1cccc(C(C)C)c1NC(=O)CSc1nncn1C(C)C | 114821 | [C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C] | Cc1cccc6c14.c17nncn15.C2(=O)C3.C6(C)C.C5(C)C.N24.S37 |
COc1ccc(C2CC(C)N(C(=O)COCC3CCCO3)C2)cc1 | 1185308 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][C][C][Branch1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][C][C][C][C][O][Ring1][Branch1][C][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c17ccc9cc1.C19CC(C)N4C1.C18CCCO1.C4(=O)C5.CO7.O56.C68 |
O=S(=O)(Nc1ccc2cn[nH]c2c1)c1ccccc1 | 1774159 | [O][=S][=Branch1][C][=O][Branch1][#C][N][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=S3(=O)c1ccccc1.c14ccc2cn[nH]c2c1.N34 |
Cc1ccc(NCCC(N)=O)c(Br)c1 | 457120 | [C][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][Branch1][C][N][=O][C][Branch1][C][Br][=C][Ring1][=N] | Cc1ccc3c(Br)c1.C2CC(N)=O.N23 |
Cc1cc(C)n(CC(=O)N2CCCC3CCCCC32)n1 | 244309 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch2][N][=Ring2][Ring1][Ring1] | N14CCCC2CCCCC21.Cc1cc(C)n5n1.C5C4=O |
Cc1nn(CCO)c(C)c1CN1CCN(C2CCCCC2)C(=O)C1 | 911939 | [C][C][=N][N][Branch1][Ring2][C][C][O][C][Branch1][C][C][=C][Ring1][=Branch2][C][N][C][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][=N] | Cc1nn4c(C)c15.N13CCN6C(=O)C1.C16CCCCC1.C4CO.C35 |
CCOC(=O)N1CCN(C(=O)c2ccc(=O)n(C)c2)CC1 | 1074220 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][Branch2][C][C][Ring1][S] | c17ccc(=O)n(C)c1.N14CCN5CC1.C34=O.C57=O.CC6.O36 |
CC(C)CCN(C(=O)CN(C)S(C)(=O)=O)C1CCCC1 | 1088877 | [C][C][Branch1][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][C][C][C][Ring1][Branch1] | CC(C)CC3.C16CCCC1.C2(=O)C4.S5(C)(=O)=O.N236.N45C |
CCOc1ccc(C2=CCN(C(=O)c3ccc(C)cn3)CC2)cc1 | 1742068 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c16ccc(C2=CCN4CC2)cc1.c17ccc(C)cn1.C47=O.CC5.O56 |
CC(C)CCC(C)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C | 151303 | [C][C][Branch1][C][C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | n15cnc2c1c(=O)n(C)c(=O)n2C.CC(C)CCC4C.C3(=O)C5.N34 |
CCOc1ccc(C(C)=O)cc1Cn1cnc2sccc2c1=O | 361866 | [C][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][N][C][=N][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][=O] | n16cnc2sccc2c1=O.c14ccc5cc17.C5(C)=O.CC3.O34.C67 |
CCSc1ccc(Cl)cc1NCc1noc(C)n1 | 1289475 | [C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1] | c16ccc(Cl)cc14.c15noc(C)n1.CC3.S36.N24.C25 |
CC(O)CNC(=O)c1cc(COc2c(F)cccc2F)on1 | 914729 | [C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][#C][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][O][N][=Ring1][#C] | c15c(F)cccc1F.c17cc8on1.CC(O)C6.C37=O.N36.C48.O45 |
Cc1ccc(C)c(C(C)NC(=O)c2cc(C)on2)c1 | 139233 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=C][Ring2][Ring1][C] | Cc1ccc(C)c6c1.c15cc(C)on1.C46C.C35=O.N34 |
Cn1ccnc1COc1ccc(Br)cc1CO | 1815098 | [C][N][C][=C][N][=C][Ring1][Branch1][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][O] | c13ccc(Br)cc15.Cn1ccnc14.C24.O23.C5O |
O=C(Cn1c(=O)oc2ccccc21)Nc1cc(Cl)cc(Cl)c1 | 98481 | [O][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] | n15c(=O)oc2ccccc21.c14cc(Cl)cc(Cl)c1.O=C3C5.N34 |
CCc1noc(C2CCN(c3nc4ccccc4o3)CC2)n1 | 935850 | [C][C][C][=N][O][C][Branch2][Ring1][Branch2][C][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][#C][=N][Ring2][Ring1][Ring2] | c15nc2ccccc2o1.C17CCN5CC1.c16noc7n1.CC6 |
Cc1noc(COC(=O)CCc2c(C)nc3c(C#N)cnn3c2C)n1 | 1197491 | [C][C][=N][O][C][Branch2][Ring1][=C][C][O][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][C][=C][Branch1][Ring1][C][#N][C][=N][N][Ring1][#Branch1][C][=Ring1][N][C][=N][Ring2][Ring1][Branch2] | c17c(C)nc2c(C#N)cnn2c1C.Cc1noc6n1.C4(=O)CC7.C56.O45 |
CC1CCN(C(=O)NC2CCN(S(=O)(=O)C3CC3)CC2)CC1 | 1277776 | [C][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][N][C][C][Ring2][Ring1][Branch1] | CC1CCN4CC1.C17CCN6CC1.S6(=O)(=O)C1CC1.C45=O.N57 |
CC(C)c1csc(NC(=O)CN2C(=O)CCOc3ccccc32)n1 | 598264 | [C][C][Branch1][C][C][C][=C][S][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][=N][Ring2][Ring1][Branch1] | C4(=O)CN1C(=O)CCOc2ccccc21.c16csc5n1.CC6C.N45 |
CC(C)(C)OC(=O)N1CCC(O)C(C(F)(F)F)C1 | 1015322 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O] | N13CCC(O)C5C1.CC4(C)C.C5(F)(F)F.C23=O.O24 |
CC(C)COc1ncccc1C(=O)N1CCCCC1C | 1085230 | [C][C][Branch1][C][C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C] | c14ncccc15.N12CCCCC1C.CC(C)C3.C25=O.O34 |
NC(=O)Cc1ccc(OCC(=O)Oc2cccc3ccccc23)cc1 | 885807 | [N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c17cccc2ccccc12.c18ccc6cc1.NC(=O)C8.C5C4=O.O56.O47 |
CCCn1nccc1C(=O)N1CCN(c2cccc(Cl)c2)CC1 | 398715 | [C][C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N] | N13CCN4CC1.c14cccc(Cl)c1.n16nccc15.CCC6.C35=O |
CCc1onc(C)c1NC(=O)N1CCOC(C)(c2cnn(C)c2)C1 | 1329206 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][O][C][Branch1][C][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][=N] | N14CCOC7(C)C1.c16onc(C)c15.c17cnn(C)c1.C34=O.CC6.N35 |
CCOc1cccc(NC(=O)N2CCN(CC3CCCO3)CC2)c1 | 943996 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][N][=C][Ring2][Ring1][Branch1] | c17cccc9c1.N15CCN8CC1.C1%10CCCO1.C45=O.CC6.O67.N49.C8%10 |
CCOC(=O)CN(CC)C(=O)c1cnc2ncnn2c1C | 500074 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][=Ring1][=Branch2][C] | c18cnc2ncnn2c1C.C3(=O)C6.N467.C48=O.CC5.O35.C7C |
Cc1cc(N)c2ccnc(C(=O)N3CCC(C(N)=O)CC3)c2c1 | 1530596 | [C][C][=C][C][Branch1][C][N][=C][C][=C][N][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][C][Ring1][P][=C][Ring2][Ring1][=Branch1] | Cc1cc(N)c2ccnc5c2c1.N14CCC6CC1.C45=O.C6(N)=O |
CNC(=O)c1cccc(OCC(=O)NCC2CCC2)c1 | 1858941 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Ring2][=C][Ring1][S] | c18cccc6c1.C5C4=O.C19CCC1.C38=O.CN3.O56.N47.C79 |
N#Cc1c(-c2ccccc2OCCO)cc(C2CCCC2)nc1N | 977713 | [N][#C][C][=C][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][C][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][=C][Ring2][Ring1][Branch1][N] | N#Cc1c6cc5nc1N.c16ccccc14.C15CCCC1.C3CO.O34 |
CN(CC(F)(F)F)C(=O)COc1ccc2c(c1)OCO2 | 1233712 | [C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c15ccc2c(c1)OCO2.C6C(F)(F)F.C3(=O)C4.CN36.O45 |
CCOCc1ccc(NC(=O)N2CCN(c3cccs3)CC2)cc1 | 1372404 | [C][C][O][C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c1%10ccc9cc1.N15CCN8CC1.c18cccs1.C45=O.CC6.O67.C7%10.N49 |
CN(Cc1ccn[nH]1)C(=O)CCC(=O)NC1CCCC1 | 753425 | [C][N][Branch1][=Branch2][C][C][=C][C][=N][NH1][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | C2(=O)CCC3=O.c16ccn[nH]1.C15CCCC1.CN24.C46.N35 |
O=C(NC1CCSc2ccc(F)cc21)c1ccc2c(c1)OCO2 | 1607946 | [O][=C][Branch2][Ring1][Ring1][N][C][C][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | N3C1CCSc2ccc(F)cc21.c14ccc2c(c1)OCO2.O=C34 |
Cc1ccc(-c2nnn(CC(=O)Nc3nnc(C4CC4)s3)n2)cc1 | 1044774 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][N][=N][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][N][=Ring1][P][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc9cc1.c19nnn7n1.c16nnc8s1.C7C5=O.C18CC1.N56 |
COc1ccc(S(=O)(=O)NC(C)(C)c2nc(C)c(C)s2)cc1 | 1129338 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | c13ccc(S5(=O)=O)cc1.c16nc(C)c(C)s1.C46(C)C.CO3.N45 |
O=C1NCCCC1C(=O)Nc1cccc(C(F)(F)F)c1 | 81964 | [O][=C][N][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | O=C1NCCCC14.c13cccc5c1.C5(F)(F)F.C24=O.N23 |
COc1ccccc1-c1nnc(Cn2cnc(C3CCC3)cc2=O)o1 | 1344125 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch2][Ring1][Ring1][C][N][C][=N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=C][C][Ring1][#Branch2][=O][O][Ring1][P] | n15cnc7cc1=O.c14ccccc18.c18nnc6o1.C17CCC1.CO4.C56 |
COc1cccc(C(=O)NCC(O)c2sccc2C)c1OC | 1887066 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][S][C][=C][C][=Ring1][Branch1][C][=C][Ring2][Ring1][C][O][C] | c14cccc7c15.c18sccc1C.C6C8O.C37=O.CO4.N36.O5C |
CCCCNS(=O)(=O)c1ccc(C(C)O)cc1 | 458656 | [C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][O][C][=C][Ring1][=Branch2] | S3(=O)(=O)c1ccc4cc1.CCCC2.C4(C)O.N23 |
Cc1ccc(-c2nc3cccnc3n2CCNC(=O)C(C)C)cc1 | 464922 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#Branch1] | c17nc2cccnc2n16.Cc1ccc7cc1.C4(=O)C(C)C.C6C5.N45 |
CCN(CC(C)C#N)c1nc2ccccn2c1CO | 569959 | [C][C][N][Branch1][Branch2][C][C][Branch1][C][C][C][#N][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][O] | c15nc2ccccn2c16.C4C(C)C#N.N345.CC3.C6O |
CN(Cc1ccc(Cl)cc1)C(=O)Nc1cn[nH]c1 | 667043 | [C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=Ring1][Branch1] | c16ccc(Cl)cc1.c15cn[nH]c1.CN24.C23=O.C46.N35 |
COc1ncccc1CNC(=O)N1CCC(Oc2ccccc2)CC1 | 773043 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | c15ncccc19.N14CCC6CC1.c17ccccc1.C34=O.CO5.C89.N38.O67 |
CC(=O)Nc1ccc(CC(=O)N2CCc3cc(F)ccc3C2)cc1 | 1419442 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | N15CCc2cc(F)ccc2C1.c16ccc7cc1.C7C5=O.CC4=O.N46 |
CC(C)CN(C)S(=O)(=O)c1cccc(C#N)c1 | 486675 | [C][C][Branch1][C][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | S3(=O)(=O)c1cccc(C#N)c1.CC(C)C2.N23C |
CCc1onc(C)c1NC(=O)c1cnc(C)c(Cl)c1Cl | 1732210 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl] | c14cnc(C)c(Cl)c1Cl.c15onc(C)c13.C24=O.CC5.N23 |
Nc1cc(Cl)ccc1NCCN1CCOCC1 | 330774 | [N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][C][N][C][C][O][C][C][Ring1][=Branch1] | Nc1cc(Cl)ccc14.N13CCOCC1.C2C3.N24 |
COc1cc(C)c(Cl)cc1S(=O)(=O)n1nnc2ccccc21 | 1779287 | [C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | c13cc(C)c(Cl)cc1S(=O)(=O)n1nnc2ccccc21.CO3 |
CCOC(=O)c1nn(-c2ccccc2)c2ncccc12 | 1899343 | [C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][Ring1][#C][Ring1][=Branch1] | c15nn6c2ncccc12.c16ccccc1.C35=O.CC4.O34 |
COc1ccc(OC)c(CC(=O)NCCc2csc(C)n2)c1 | 1541797 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c14ccc5c8c1.c17csc(C)n1.C8C3=O.C6C7.CO4.O5C.N36 |
CC(=O)c1cccc(NC(=O)NC2CCCc3ccccc32)c1 | 37475 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] | N5C1CCCc2ccccc21.c17cccc6c1.CC7=O.C45=O.N46 |
CCOc1ccccc1CCNc1nnc(CC)o1 | 1454789 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=N][N][=C][Branch1][Ring1][C][C][O][Ring1][#Branch1] | c13ccccc17.c15nnc6o1.C7C4.CC2.O23.N45.C6C |
COC(=O)Cc1ccc(-n2ncc3ccc(F)cc32)cc1 | 1101166 | [C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][P][N][N][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][=C][Ring1][S] | n16ncc2ccc(F)cc21.c15ccc6cc1.C4(=O)C5.CO4 |
C=CCNC(=O)CCC(C#N)c1ccc2c(c1)OCO2 | 1124866 | [C][=C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c15ccc2c(c1)OCO2.C3(=O)CCC5C#N.C=CC4.N34 |
Cc1nc(-c2ccc(Cl)cc2)[nH]c(=O)c1CCO | 1652770 | [C][C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][NH1][C][=Branch1][C][=O][C][=Ring1][=C][C][C][O] | Cc1nc4[nH]c(=O)c13.c14ccc(Cl)cc1.C3CO |
O=C(c1ccccc1)N1CCC(c2nnc(-c3cccnc3)o2)C1 | 673418 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][O][C][Ring1][S] | c15ccccc1.N14CCC6C1.c16nnc7o1.c17cccnc1.O=C45 |
COCC(=O)N1CCC2(CC1)CNc1ccc(F)cc12 | 1519921 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][N] | N13CCC2(CC1)CNc1ccc(F)cc12.C4C3=O.CO4 |
CC(C)N(C(=O)CSc1nc2n(n1)CCCCC2)c1ccccc1 | 24724 | [C][C][Branch1][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17nc2n(n1)CCCCC2.c16ccccc1.C3(=O)C5.CC4C.N346.S57 |
COc1ccc(CCNC(=O)c2cc(Cl)ccn2)cc1 | 379265 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c14ccc7cc1.c16cc(Cl)ccn1.C7C5.C36=O.CO4.N35 |
Cc1cc(C)nc(NC(=O)c2cnc(CC(C)C)nc2N)n1 | 1140250 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Ring1][#Branch2][N][=N][Ring2][Ring1][Branch1] | Cc1cc(C)nc4n1.c15cnc6nc1N.C6C(C)C.C35=O.N34 |
CC1COCC(C)N1Cc1ncc(-c2cccc(Cl)c2)o1 | 1163693 | [C][C][C][O][C][C][Branch1][C][C][N][Ring1][#Branch1][C][C][=N][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][Ring1][N] | CC1COCC(C)N13.c15cccc(Cl)c1.c14ncc5o1.C34 |
O=C(Nc1ncnc2c1CCC2)c1ccc2c(c1)OCO2 | 188428 | [O][=C][Branch1][#C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c14ncnc2c1CCC2.c15ccc2c(c1)OCO2.O=C35.N34 |
CCC1(O)CCN(C(=O)c2cc(C(F)(F)F)ccc2C)CC1O | 1037776 | [C][C][C][Branch1][C][O][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][C][C][C][Ring2][Ring1][Ring2][O] | C15(O)CCN3CC1O.c14cc6ccc1C.C6(F)(F)F.C34=O.CC5 |
COCC1(O)CCN(C(=O)c2ccc(N)nc2)CC1(C)C | 1416090 | [C][O][C][C][Branch1][C][O][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][N][=C][Ring1][#Branch1][C][C][Ring1][S][Branch1][C][C][C] | C16(O)CCN3CC1(C)C.c15ccc(N)nc1.C35=O.CO4.C46 |
Cc1ccc(CN2CC(C(=O)N3CC(C)OC(C)C3)CC2=O)cc1 | 402366 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][N][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][C][C][Ring1][#C][=O][C][=C][Ring2][Ring1][#Branch1] | N14CC(C)OC(C)C1.Cc1ccc7cc1.N16CC5CC1=O.C45=O.C67 |
Cc1ccc2nc(SCC(=O)N(C)CC3CC3)n(C)c(=O)c2c1 | 742555 | [C][C][=C][C][=C][N][=C][Branch1][P][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc2nc8n(C)c(=O)c2c1.C6C4=O.N45C.C17CC1.S68.C57 |
Cc1cnn(-c2ccncc2NCc2ccc(C)c(C)c2)c1 | 1465769 | [C][C][C][=N][N][Branch2][Ring1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][=Ring2][Ring1][Branch1] | c15ccc(C)c(C)c1.c16ccncc14.Cc1cnn6c1.N34.C35 |
Cc1oc(-c2ccccc2)nc1CC(=O)OCCO | 829929 | [C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][C][=Branch1][C][=O][O][C][C][O] | Cc1oc6nc15.c16ccccc1.C5C3=O.C4CO.O34 |
Cn1nccc1CN1CCCN(S(=O)(=O)c2ccccc2)CC1 | 1431214 | [C][N][N][=C][C][=C][Ring1][Branch1][C][N][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] | S4(=O)(=O)c1ccccc1.N13CCCN4CC1.Cn1nccc15.C35 |
CC1CCN(C(=O)C(C)N2CCN(C(=O)OC(C)(C)C)CC2)CC1 | 852744 | [C][C][C][C][N][Branch2][Ring1][S][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][C][Ring2][Ring1][#Branch1] | CC1CCN4CC1.N17CCN5CC1.C4(=O)C7C.C6(C)(C)C.C35=O.O36 |
COc1ccc(Cc2nnc3sc(-c4[nH]ncc4Cl)nn23)cc1 | 1031351 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=N][N][=C][S][C][Branch1][=Branch2][C][NH1][N][=C][C][=Ring1][Branch1][Cl][=N][N][Ring1][=C][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c16nnc2sc8nn12.c15ccc7cc1.c18[nH]ncc1Cl.CO5.C67 |
COc1ccc(NC(=O)c2ccc(OC)nn2)cc1 | 835638 | [C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][N][=N][Ring1][Branch2][C][=C][Ring1][P] | c15ccc6cc1.c17ccc4nn1.C37=O.CO5.N36.O4C |
COc1cc(C(C)=O)ccc1OCC(=O)NCC(F)(F)F | 73455 | [C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][=C][Ring1][=Branch2][O][C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F] | c14cc7ccc15.C6C(F)(F)F.C3C2=O.C7(C)=O.CO4.O35.N26 |
CC(=O)NCC(=O)Nc1cc(C2CCCC2)nn1C | 1557877 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][N][Ring1][#Branch2][C] | c16cc7nn1C.C17CCCC1.C5C4=O.CC3=O.N35.N46 |
CCc1ccc2c(c1)C(c1ccc(C)nc1)NCC2 | 1267771 | [C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N][C][C][Ring1][=C] | c13ccc2c(c1)C(c1ccc(C)nc1)NCC2.CC3 |
CCNc1ccc(S(=O)(=O)N2CCCC(C)C2)cc1 | 720962 | [C][C][N][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring1][S] | c15ccc(S4(=O)=O)cc1.N14CCCC(C)C1.CC3.N35 |
O=S(=O)(NCCNc1ccccn1)c1cncc(Cl)c1 | 1464295 | [O][=S][=Branch1][C][=O][Branch1][=N][N][C][C][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | O=S4(=O)c1cncc(Cl)c1.c15ccccn1.C2C3.N24.N35 |
O=C(c1ccc(F)cc1)N1CCC(c2nc3ccccc3s2)CC1 | 176432 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][#C] | c16nc2ccccc2s1.c15ccc(F)cc1.N14CCC6CC1.O=C45 |
CC(=O)Oc1ccccc1C(=O)NCc1cccnc1 | 110733 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14ccccc16.c17cccnc1.CC2=O.C36=O.O24.N35.C57 |
CC(CNC(=O)CCn1ccccc1=O)c1cccs1 | 1716238 | [C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][=C][C][=C][S][Ring1][Branch1] | n14ccccc1=O.C2(=O)CC4.c15cccs1.CC5C3.N23 |
CC(Cc1cccs1)NC(=O)Cc1c[nH]c2ccccc12 | 1642921 | [C][C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c16c[nH]c2ccccc12.c15cccs1.CC4C5.C3(=O)C6.N34 |
c1cc(-c2nnc(NCc3cnc(C4CC4)s3)o2)ccn1 | 1563318 | [C][=C][C][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][P][N][C][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][O][Ring1][#C][=C][C][=N][Ring2][Ring1][Branch1] | c1cc9ccn1.c19nnc6o1.c17cnc8s1.C18CC1.N56.C57 |
CS(=O)(=O)N1CCC(NC(=O)CCOc2ccccc2)CC1 | 530053 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C] | N16CCC7CC1.c15ccccc1.C3(=O)CC4.CS6(=O)=O.N37.O45 |
Cc1cccc(C)c1OC(=O)C1CCCN(S(C)(=O)=O)C1 | 1062014 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2] | Cc1cccc(C)c13.C15CCCN4C1.S4(C)(=O)=O.C25=O.O23 |
CCc1nn(C)c2[nH]nc(NC(=O)c3cc(C)sc3C)c12 | 1079440 | [C][C][C][=N][N][Branch1][C][C][C][NH1][N][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][C][Ring2][Ring1][Ring1][=Ring1][#C] | c17nn(C)c2[nH]nc5c12.c16cc(C)sc1C.C46=O.CC7.N45 |
Clc1cccc(Cl)c1NCc1cccnc1 | 33131 | [Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | Clc1cccc(Cl)c13.c14cccnc1.N23.C24 |
C=C(C)CN(CC)C(=O)c1cccc(OC)c1F | 1382255 | [C][=C][Branch1][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][F] | c16cccc3c1F.C=C(C)C4.N245.C26=O.C5C.O3C |
Cc1ccc(C)c(Nc2nc(NCCCO)nc3c2cnn3C)c1 | 394395 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][N][C][=N][C][Branch1][=Branch1][N][C][C][C][O][=N][C][=C][Ring1][O][C][=N][N][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1] | c15nc6nc2c1cnn2C.Cc1ccc(C)c7c1.C4CCO.N57.N46 |
CSc1cccc(NC(=O)c2nc(-c3cnccn3)no2)c1 | 1649980 | [C][S][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=N][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][=C][Ring2][Ring1][Ring2] | c17cccc5c1.c16nc8no1.c18cnccn1.C46=O.CS7.N45 |
C#Cc1cccc(N(CC(=O)NC)C(=O)c2ccncc2CC)c1 | 1562231 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][Branch1][Branch2][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][=Branch1] | C#Cc1cccc6c1.c17ccncc18.C5C3=O.N456.C47=O.N3C.C8C |
CC(C)NC(C#N)c1cccc(Br)c1 | 325065 | [C][C][Branch1][C][C][N][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c14cccc(Br)c1.C34C#N.CC2C.N23 |
COc1cc(NC(=O)c2cnn(C)c2)cc(OC)c1OC | 289744 | [C][O][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring1][P][O][C] | c14cc7cc5c16.c18cnn(C)c1.C38=O.CO4.N37.O5C.O6C |
Cc1cnn(CCNC(C(N)=O)c2ccc(F)cc2)c1 | 949937 | [C][C][C][=N][N][Branch2][Ring1][#Branch1][C][C][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring2][Ring1][Ring1] | c16ccc(F)cc1.Cc1cnn5c1.C46C(N)=O.C5C3.N34 |
CN1C(C(=O)NC2CCCC2)CC(c2ccco2)NS1(=O)=O | 222267 | [C][N][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][S][Ring2][Ring1][Ring1][=Branch1][C][=O][=O] | CN1C5CC6NS1(=O)=O.C14CCCC1.c16ccco1.C35=O.N34 |
CS(=O)(=O)N1CCCC(C(=O)N2CCc3ccccc3C2)C1 | 14962 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring2][Ring1][C] | N14CCc2ccccc2C1.N15CCCC6C1.CS5(=O)=O.C46=O |
Cc1ccc(C(=O)N2CCCCC2CCc2ccccc2)cn1 | 1362685 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][=Branch1] | Cc1ccc4cn1.N13CCCCC15.c16ccccc1.C34=O.C5C6 |
O=C(NCCNC(=O)c1ccc2cc[nH]c2n1)c1ccsc1 | 1503262 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=N][Ring1][=Branch2][C][C][=C][S][C][=Ring1][Branch1] | c17ccc2cc[nH]c2n1.c18ccsc1.O=C38.C5C6.C47=O.N35.N46 |
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