SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1cccc(-n2nnc(-c3cc(Cl)ccc3O)c2N)c1 | 1086706 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][N][=N][C][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][=C][Ring1][=N][N][=C][Ring2][Ring1][Ring2] | c15cc(Cl)ccc1O.Cc1cccc4c1.n14nnc5c1N |
CCCS(=O)(=O)c1ccccc1C(=O)NCCOC | 298766 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C] | CCCS(=O)(=O)c1ccccc15.C25=O.C4C3.N24.O3C |
CCCCNC(=O)C1CCN(c2nnc(-n3cccc3)s2)CC1 | 1615755 | [C][C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][P][C][=N][N][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][S][Ring1][#Branch2][C][C][Ring1][S] | C17CCN6CC1.c16nnc8s1.n18cccc1.CCCC5.C47=O.N45 |
Cc1ccc(Cl)c(OCC(=O)Nc2nnc(C)s2)c1 | 1781812 | [C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][C][O][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][=C][Ring2][Ring1][C] | Cc1ccc(Cl)c5c1.c16nnc(C)s1.C4C3=O.O45.N36 |
Cc1noc(C)c1CC(=O)N1CCCC1Cc1cccc(F)c1 | 621929 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | Cc1noc(C)c14.c15cccc(F)c1.N12CCCC13.C4C2=O.C35 |
O=C1CCCCC1Sc1nc(-c2cccs2)n[nH]1 | 170005 | [O][=C][C][C][C][C][C][Ring1][=Branch1][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][NH1][Ring1][#Branch2] | O=C1CCCCC14.c13nc5n[nH]1.c15cccs1.S34 |
CSc1cc(C)c(OC(=O)Nc2c(C)cccc2C)c(CO)c1 | 25395 | [C][S][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][Branch1][Ring1][C][O][=C][Ring2][Ring1][Branch1] | c18cc7c5c(C)c1.c16c(C)cccc1C.C34=O.CS8.O35.N46.C7O |
Cc1nc2c(N)cccc2n1CC(=O)N1CCCC1 | 473687 | [C][C][=N][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | Cc1nc2c(N)cccc2n14.N13CCCC1.C4C3=O |
COc1ccccc1CNC(=O)CCn1ccccc1=O | 1057946 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O] | c13ccccc16.n15ccccc1=O.C2(=O)CC5.CO3.C46.N24 |
O=C(NCc1ccccc1F)C1COc2ccc(F)cc2C1 | 1378618 | [O][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O] | C15COc2ccc(F)cc2C1.c16ccccc1F.O=C35.N34.C46 |
NC(=O)c1cccc(CNC(=O)NCc2ccccc2Cl)c1 | 1869274 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring2][Ring1][Ring1] | c17cccc8c1.c19ccccc1Cl.NC7=O.C34=O.C58.N35.N46.C69 |
COC(=O)Nc1sc(C(=O)N(C)C)c(C)c1C(=O)OC | 14487 | [C][O][C][=Branch1][C][=O][N][C][S][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Branch1][C][C][C][=Ring1][O][C][=Branch1][C][=O][O][C] | c16sc7c(C)c18.C24=O.C57=O.N5(C)C.C38=O.CO2.N46.O3C |
O=C(C1CCOc2ccccc21)N1CCCCC1c1nccs1 | 1872422 | [O][=C][Branch1][#C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=N][C][=C][S][Ring1][Branch1] | O=C3C1CCOc2ccccc21.N13CCCCC14.c14nccs1 |
Cc1ccccc1C1CC1C(=O)NCC(=O)OC(C)(C)C | 1137680 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | Cc1ccccc17.C17CC16.C5C2=O.C4(C)(C)C.C36=O.N35.O24 |
Cc1cc(C(=O)NCc2cc(F)cc(F)c2)c(C)o1 | 409524 | [C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][=C][Branch1][C][C][O][Ring2][Ring1][C] | c16cc(F)cc(F)c1.Cc1cc5c(C)o1.C35=O.N34.C46 |
COc1ccc(C(=O)NC2(C(N)=O)CCCCC2)nn1 | 1179925 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C][C][C][Ring1][=Branch2][N][=N][Ring2][Ring1][C] | c14ccc6nn1.C157CCCCC1.C36=O.C7(N)=O.CO4.N35 |
c1ccc2c(NCc3nnc(C4CCC4)o3)cccc2c1 | 1288229 | [C][=C][C][=C][C][Branch2][Ring1][C][N][C][C][=N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][O][Ring1][=Branch2][=C][C][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c1ccc2c6cccc2c1.c17nnc8o1.C18CCC1.N56.C57 |
CC=CCOC(=O)CCc1c(C)nc2ncnn2c1C | 1048950 | [C][C][=C][C][O][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][=Ring1][#Branch2][C] | c16c(C)nc2ncnn2c1C.C3(=O)CC6.C=5C4.CC=5.O34 |
CC(C)(C#N)NC(=O)c1ccc(OC(F)F)cc1 | 1642429 | [C][C][Branch1][C][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c15ccc3cc1.CC4(C)C#N.O3C(F)F.C25=O.N24 |
CC(=O)c1cc(C(=O)NCC2CCCC(C)C2)n(C)c1 | 769474 | [C][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][N][Branch1][C][C][C][=Ring1][P] | c16cc5n(C)c1.C17CCCC(C)C1.CC6=O.C35=O.N34.C47 |
CCOC(=O)CNC(=O)c1ccc(-n2ccnc2SC)cc1 | 1231130 | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=C][Ring1][=N] | c17ccc8cc1.n18ccnc19.C3(=O)C6.C47=O.CC5.O35.N46.S9C |
Cc1cc(NC(=O)c2cc(-c3cccs3)cs2)n(C)n1 | 1012699 | [C][C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][S][Ring1][#Branch2][N][Branch1][C][C][N][=Ring2][Ring1][Ring1] | Cc1cc5n(C)n1.c16cc7cs1.c17cccs1.C46=O.N45 |
O=C(CSc1nnnn1CC(F)(F)F)c1ccc2c(c1)CCC2 | 1696011 | [O][=C][Branch2][Ring1][Ring1][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c14ccc2c(c1)CCC2.c16nnnn15.C5C(F)(F)F.O=C4C3.S36 |
CCc1cccc(C)c1NC(=O)C1CC(=O)N(c2ccccc2C)C1 | 1779495 | [C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | c16cccc(C)c14.C15CC(=O)N7C1.c17ccccc1C.C35=O.CC6.N34 |
Cc1cc(C)n2nc(SC(C)C(=O)NCC(F)(F)F)nc2n1 | 177113 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch2][Ring1][Ring2][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][S][N][=Ring2][Ring1][Branch1] | Cc1cc(C)n2nc6nc2n1.C5(C)C3=O.C4C(F)(F)F.S56.N34 |
CCOc1ccc2c(C(=O)NCC3CCCO3)cc(=O)oc2c1 | 540060 | [C][C][O][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=C][C][=Branch1][C][=O][O][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c16ccc2c8cc(=O)oc2c1.C19CCCO1.C48=O.CC5.O56.N47.C79 |
Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)Cn1cccn1 | 603072 | [C][C][=C][C][Branch1][N][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][=C][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C][N][C][=C][C][=N][Ring1][Branch1] | Cc1cc5ccc16.c14ncccc1C#N.n17cccn1.C3(=O)C7.O45.N36 |
CC(C)(C)CC(=O)NCCNc1nc2ccccc2s1 | 614916 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c16nc2ccccc2s1.CC(C)(C)CC3=O.C4C5.N34.N56 |
COc1cc(OC)cc(OCCC2OCCO2)c1 | 552247 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][O][O][C][C][C][O][C][C][O][Ring1][Branch1][=C][Ring1][S] | c14cc5cc6c1.C17OCCO1.C3C7.CO4.O5C.O36 |
Cc1cnccc1N1CCN(C(=O)c2n[nH]c3c2CCC3)CC1 | 300662 | [C][C][=C][N][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][Ring1][Branch1][C][C][Ring1][S] | c16n[nH]c2c1CCC2.Cc1cnccc15.N15CCN4CC1.C46=O |
Cc1nc(C2CN(C(C)C)CCO2)cc(N2CCNC(=O)C2)n1 | 1873760 | [C][C][=N][C][Branch1][S][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][O][Ring1][=Branch2][=C][C][Branch1][N][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][=N][Ring2][Ring1][=Branch1] | Cc1nc4cc5n1.C15CN3CCO1.N14CCNC(=O)C1.C3(C)C |
Cc1csc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1 | 699134 | [C][C][=C][S][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N][=C][Ring2][Ring1][Ring2] | c15cccc7c1.Cc1csc6c1.N17CCCC1=O.C46=O.N45 |
Cn1ccc(C(=O)COc2ccc(Br)cc2)c1 | 641965 | [C][N][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][Ring1][S] | c14ccc(Br)cc1.Cn1ccc5c1.C5(=O)C3.O34 |
COc1cccc(CN2CC3CC(C(=O)NCC4CC4)C(C2)O3)c1 | 1517817 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=N][C][N][C][C][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][Branch1][Ring2][C][Ring1][=C][O][Ring1][=N][=C][Ring2][Ring1][=Branch1] | N17CC2CC9C(C1)O2.c16cccc%11c1.C59=O.C1%10CC1.CO6.C7%11.N58.C8%10 |
CCc1ccc(CN(C)C(=O)CCC(=O)OC)cc1 | 787161 | [C][C][C][=C][C][=C][Branch2][Ring1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][C][=C][Ring1][P] | c15ccc6cc1.C3(=O)CCC2=O.N34C.CC5.C46.O2C |
CCCCCC(C)NC(=O)N1CCCC(CNC(C)=O)C1 | 913952 | [C][C][C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch2][C][N][C][Branch1][C][C][=O][C][Ring1][O] | CCCCCC5C.N13CCCC7C1.C23=O.C4(C)=O.N25.C67.N46 |
NS(=O)(=O)c1ccc(F)c(C(=O)NC2CCC2)c1 | 1201241 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring2][=C][Ring1][=C] | NS(=O)(=O)c1ccc(F)c5c1.C14CCC1.C35=O.N34 |
Cc1ccc(OCCc2ncc(C(N)=O)c(N)n2)c(C)c1 | 1884611 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][N][=N][Ring1][#Branch2][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | Cc1ccc4c(C)c1.c16ncc5c(N)n1.C3C6.C5(N)=O.O34 |
Cc1ccc2nc(NC(=O)c3ccc(N)nn3)sc2c1 | 721821 | [C][C][=C][C][=C][N][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][N][=N][Ring1][#Branch1][S][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | Cc1ccc2nc5sc2c1.c16ccc(N)nn1.C46=O.N45 |
O=C(Nc1cccc(-n2cnnn2)c1)c1ccc(Cl)cc1Cl | 116644 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c15ccc(Cl)cc1Cl.c14cccc6c1.n16cnnn1.O=C35.N34 |
CCC(C)OCC(=O)N1CCCCC1CC(N)=O | 1463358 | [C][C][C][Branch1][C][C][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][C][N][=O] | N12CCCCC15.CCC3C.C4C2=O.C5C(N)=O.O34 |
Cc1noc2ncc(C(=O)Nc3ccc4c(c3)OCCCO4)cc12 | 378280 | [C][C][=N][O][C][=N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2] | c16ccc2c(c1)OCCCO2.Cc1noc2ncc7cc12.C57=O.N56 |
CC1CC1C(=O)NCCC(=O)Nc1ccc(F)c(Cl)c1 | 443122 | [C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | c15ccc(F)c(Cl)c1.C4CC3=O.CC1CC16.C26=O.N24.N35 |
Cc1nn(C)c(=O)c(C(=O)Nc2ccccc2F)c1C | 1883989 | [C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][C][C] | Cc1nn(C)c(=O)c5c1C.c14ccccc1F.C35=O.N34 |
N#CC(NC(=O)Cc1ccc(F)cc1)c1ccc2c(c1)OCO2 | 714839 | [N][#C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c15ccc2c(c1)OCO2.c16ccc(F)cc1.N#CC45.C3(=O)C6.N34 |
Cc1cc(C)nc(NC(=O)COc2ccc(Br)cc2)n1 | 16481 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1] | Cc1cc(C)nc6n1.c15ccc(Br)cc1.C3(=O)C4.N36.O45 |
O=C(C1COc2ccc(F)cc2C1)N1CCC2(CCOC2)C1 | 1386701 | [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][C][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][=Branch2] | C14COc2ccc(F)cc2C1.N13CCC2(CCOC2)C1.O=C34 |
Cc1cnc(CNc2nc(-c3ccccc3)ns2)o1 | 1545039 | [C][C][=C][N][=C][Branch2][Ring1][Ring2][C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][S][Ring1][O][O][Ring2][Ring1][C] | Cc1cnc6o1.c15nc7ns1.c17ccccc1.C46.N45 |
CCC1CCCCN1C(=O)COc1ccccc1C#N | 1815184 | [C][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N] | c14ccccc1C#N.C15CCCCN12.C2(=O)C3.CC5.O34 |
Cc1nnc(CN2CCN(Cc3ccc(C#N)cc3)CC2)n1C | 534684 | [C][C][=N][N][=C][Branch2][Ring1][=Branch2][C][N][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring1][#C][N][Ring2][Ring1][Branch1][C] | c17ccc(C#N)cc1.Cc1nnc6n1C.N14CCN5CC1.C46.C57 |
COc1cc(-n2cnnc2)ccc1NC(=O)c1cccs1 | 1009980 | [C][O][C][=C][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=C][C][=C][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c14cc7ccc15.n17cnnc1.c16cccs1.C36=O.CO4.N35 |
COc1ccccc1C(=O)COc1ccc(-c2nnco2)cc1 | 156094 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][C][=C][Ring1][O] | c14ccccc16.c15ccc7cc1.c17nnco1.C6(=O)C3.CO4.O35 |
Cc1ccn(CCCCC(=O)Nc2cccc(C#N)c2)c(=O)c1 | 452494 | [C][C][C][=C][N][Branch2][Ring1][=Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=Ring2][Ring1][=Branch1] | Cc1ccn5c(=O)c1.c14cccc(C#N)c1.C5CCCC3=O.N34 |
CC(C1CC1)N(C)C(=O)C1CCCN(c2ncccn2)C1 | 1066719 | [C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N] | C16CCCN5C1.c15ncccn1.CC47.C17CC1.N34C.C36=O |
O=C(Nc1ccc(-n2ccnc2)nc1)c1cc2ccccc2cc1O | 1626351 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][O] | c15cc2ccccc2cc1O.c14ccc6nc1.n16ccnc1.O=C35.N34 |
Cc1nc(C(=O)N2CCCCC2c2nccs2)c[nH]1 | 1105737 | [C][C][=N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=N][C][=C][S][Ring1][Branch1][=C][NH1][Ring2][Ring1][C] | N13CCCCC15.Cc1nc4c[nH]1.c15nccs1.C34=O |
CC(C)c1c(C(=O)N(C)C)cnn1-c1cccc(Cl)c1 | 362193 | [C][C][Branch1][C][C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][N][Ring1][#Branch2][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c14c3cnn15.c15cccc(Cl)c1.CC4C.C23=O.N2(C)C |
O=C(Nc1cccc(CN2CCOCC2)c1)C1CC2C=CC1C2 | 948936 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=N][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1] | c15cccc7c1.C16CC2C=CC1C2.N14CCOCC1.O=C36.N35.C47 |
Cc1ccc(NC(=O)CCNC(=O)OCC(F)(F)F)nc1 | 716654 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring2][Ring1][Ring2] | Cc1ccc7nc1.C3(=O)CC6.C5C(F)(F)F.C24=O.N37.N46.O25 |
CS(=O)(=O)N1CCCC1C(=O)Nc1cc(Cl)ccc1Cl | 398777 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] | c14cc(Cl)ccc1Cl.N13CCCC15.CS3(=O)=O.C25=O.N24 |
Cc1ccc(NC(=O)Cn2ccc(=O)[nH]c2=O)c(C)c1 | 277676 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | Cc1ccc4c(C)c1.n15ccc(=O)[nH]c1=O.C3(=O)C5.N34 |
Cn1cc(CNC(=O)CCC(=O)c2ccc(F)c(F)c2)cn1 | 1296894 | [C][N][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=N][Ring2][Ring1][Branch1] | c15ccc(F)c(F)c1.C3(=O)CCC5=O.Cn1cc6cn1.C46.N34 |
CC1CCc2sc(C(=O)NCCNc3cnccn3)cc2C1 | 518269 | [C][C][C][C][C][S][C][Branch1][P][C][=Branch1][C][=O][N][C][C][N][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][C][=Ring1][P][C][Ring2][Ring1][Branch1] | CC1CCc2sc8cc2C1.c17cnccn1.C48=O.C5C6.N45.N67 |
COC(=O)c1ccnc(NC(=O)c2ccc(F)cc2)c1 | 1018312 | [C][O][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][S] | c16ccnc5c1.c17ccc(F)cc1.C36=O.C47=O.CO3.N45 |
COc1cccc(C(=O)Nc2cc(C(=O)N(C)C)cn(C)c2=O)c1 | 505277 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][N][Branch1][C][C][C][Ring1][N][=O][=C][Ring2][Ring1][=Branch1] | c16cc8cn(C)c1=O.c15cccc7c1.C37=O.C48=O.N4(C)C.CO5.N36 |
CCCn1c(=O)cc(NC(c2ccccc2)c2ccccc2)[nH]c1=O | 1825649 | [C][C][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring2][Ring1][Branch1][=O] | n15c(=O)cc4[nH]c1=O.c16ccccc1.c17ccccc1.CCC5.C367.N34 |
Cc1cccc(-c2ncc(C(=O)Nc3ccccn3)c(N)n2)c1 | 1140297 | [C][C][=C][C][=C][C][Branch2][Ring1][O][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][N][=N][Ring1][S][=C][Ring2][Ring1][=Branch1] | c17ncc6c(N)n1.Cc1cccc7c1.c15ccccn1.C46=O.N45 |
COCC1CCCN(C(=O)CCNC(=O)OC(C)(C)C)C1 | 1203026 | [C][O][C][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][C] | C18CCCN3C1.C3(=O)CC7.C6(C)(C)C.C24=O.CO5.C58.N47.O26 |
CC(C)CCC(=O)Nc1ccc(Cl)c(C(N)=O)c1 | 1629429 | [C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][#Branch2] | c13ccc(Cl)c4c1.CC(C)CCC2=O.C4(N)=O.N23 |
Cc1ccc2c(CNc3ccccc3C(=O)N(C)C)cc(=O)oc2c1 | 926131 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=Branch1][C][=O][O][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2] | Cc1ccc2c8cc(=O)oc2c1.c16ccccc17.C47=O.N4(C)C.C58.N56 |
O=C(OCCCc1ccncc1)c1ccc(-n2ccnn2)cc1 | 1345624 | [O][=C][Branch1][=N][O][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O] | c15ccc7cc1.c16ccncc1.n17ccnn1.C4CC6.O=C35.O34 |
Cc1ccccc1NC(=O)c1cc(=O)c(OCc2ccccc2)co1 | 218280 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][O][Ring1][#C] | c17cc(=O)c5co1.Cc1ccccc16.c18ccccc1.C37=O.N36.O45.C48 |
CC(C)Oc1nccnc1NCC1CC(=O)N(C)C1c1ccccc1 | 1476888 | [C][C][Branch1][C][C][O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C16CC(=O)N(C)C17.c13nccnc15.c17ccccc1.CC2C.O23.N45.C46 |
O=C(CC1CCCC1)Nc1ccc(-n2ncc3c(=O)[nH]cnc32)cc1 | 1052153 | [O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][N][C][=C][C][=C][Branch1][P][N][N][=C][C][C][=Branch1][C][=O][NH1][C][=N][C][=Ring1][#Branch1][Ring1][#Branch2][C][=C][Ring1][S] | n17ncc2c(=O)[nH]cnc21.c15ccc7cc1.C16CCCC1.O=C4C6.N45 |
O=C(c1nccn1Cc1ccccc1)N1CCCC1 | 859169 | [O][=C][Branch1][P][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1] | c13nccn14.c15ccccc1.N12CCCC1.O=C23.C45 |
COC(=O)C(c1cccnc1)N1CCc2cc(F)ccc2C1 | 1918053 | [C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O] | N14CCc2cc(F)ccc2C1.c15cccnc1.C3(=O)C45.CO3 |
CN(C(=O)C1CN(S(=O)(=O)C2CC2)C1)c1ccccc1 | 964598 | [C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | S4(=O)(=O)C1CC1.c15ccccc1.C16CN4C1.CN35.C36=O |
CC(C)NS(=O)(=O)c1cc(C(=O)N2CCCCC2C)ccc1F | 617589 | [C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Ring1][#C][F] | S5(=O)(=O)c1cc6ccc1F.N13CCCCC1C.CC4C.C36=O.N45 |
O=C(CC1CC1)Nc1ccc(N2CCNC2=O)cc1 | 638072 | [O][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][C][=C][Ring1][N] | c14ccc6cc1.N16CCNC1=O.O=C3C5.C15CC1.N34 |
CCc1cccc(NC(=O)NC(C)(CO)C2CC2)c1 | 1277097 | [C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][Ring1][C][O][C][C][C][Ring1][Ring1][=C][Ring1][P] | c18cccc6c1.C57(C)CO.C34=O.C17CC1.CC8.N36.N45 |
CCCn1cc(NC(=O)c2cc(C(N)=O)cs2)cn1 | 1022082 | [C][C][C][N][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][S][Ring1][Branch2][C][=N][Ring1][S] | n17cc4cn1.c15cc6cs1.CCC7.C35=O.C6(N)=O.N34 |
CCN(CCC#N)C(=O)CN(CC)c1ccc(F)cc1 | 1149705 | [C][C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17ccc(F)cc1.C4CC#N.C2(=O)C5.N234.N567.CC3.C6C |
COC(C)(CNC(=O)Cc1c(C)noc1C)c1cccc(Cl)c1 | 1526880 | [C][O][C][Branch1][C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c16c(C)noc1C.c15cccc(Cl)c1.C35(C)C4.C2(=O)C6.CO3.N24 |
COc1ccc(NC(=O)NCCc2ccccn2)c2cccnc12 | 1574904 | [C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1] | c15ccc7c2cccnc12.c18ccccn1.C34=O.C6C8.CO5.N37.N46 |
CC1CCCCC1OCC(=O)N1CCc2cc(F)ccc2C1 | 1423699 | [C][C][C][C][C][C][C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O] | N13CCc2cc(F)ccc2C1.CC1CCCCC15.C4C3=O.O45 |
COc1c(C)cc(C)cc1S(=O)(=O)N1CCC(=O)CC1 | 1583460 | [C][O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1] | c12c(C)cc(C)cc1S3(=O)=O.N13CCC(=O)CC1.CO2 |
COC(=O)c1cnc(NC(=O)Cc2ccc(F)cc2)s1 | 248639 | [C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][S] | c17ccc(F)cc1.c16cnc5s1.C4(=O)C7.C36=O.CO3.N45 |
CCOc1cc(CN2C(C)COCC2C)ccc1OC(F)F | 1445961 | [C][C][O][C][=C][C][Branch1][=C][C][N][C][Branch1][C][C][C][O][C][C][Ring1][#Branch1][C][=C][C][=C][Ring1][#C][O][C][Branch1][C][F][F] | c14cc7ccc15.N16C(C)COCC1C.O5C(F)F.CC3.O34.C67 |
COc1ccc(-c2nnsc2C(=O)Nc2ccc(O)cc2)cc1 | 475577 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | c14ccc7cc1.c15ccc(O)cc1.c17nnsc16.C36=O.CO4.N35 |
CCc1ccccc1CNC(=O)c1[nH]c(C)c(C(=O)OC)c1C | 1886927 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=Ring1][#Branch2][C] | c15[nH]c(C)c6c1C.c17ccccc18.C35=O.C26=O.CC7.C48.N34.O2C |
CN(C)c1nc2ccc(NC(=O)NC(C(N)=O)C(C)(C)C)cc2o1 | 1911651 | [C][N][Branch1][C][C][C][=N][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][C][O][Ring2][Ring1][Branch1] | c16nc2ccc7cc2o1.C5(C(N)=O)C(C)(C)C.CN6C.C34=O.N37.N45 |
C#CCN1CCC(C(=O)Nc2cnn(-c3ccccc3Cl)c2)CC1 | 954689 | [C][#C][C][N][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][C][C][Ring2][Ring1][Branch1] | N15CCC7CC1.c18ccccc1Cl.c16cnn8c1.C#CC5.C47=O.N46 |
CCCn1c(=O)c2c(nc3n2CCN3c2ccc(C)cc2)n(C)c1=O | 1587005 | [C][C][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][Ring2][Ring1][Branch1][=O] | n15c(=O)c2c(nc3n2CCN34)n(C)c1=O.c14ccc(C)cc1.CCC5 |
Cc1noc2nc(-c3ccco3)cc(C(=O)Nc3cccc(C#N)c3)c12 | 212578 | [C][C][=N][O][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1] | Cc1noc2nc7cc6c12.c15cccc(C#N)c1.c17ccco1.C46=O.N45 |
Cc1ccc2nc(COc3ccc(-c4nnco4)cc3)cc(=O)n2c1 | 211612 | [C][C][C][=C][C][=N][C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][C][=C][Ring1][O][=C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C][=Ring2][Ring1][Branch2] | Cc1ccc2nc7cc(=O)n2c1.c16ccc8cc1.c18nnco1.C57.O56 |
Cc1nc(C)c(CNCc2ccccc2Cn2cccn2)s1 | 1129925 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1][S][Ring2][Ring1][Branch1] | Cc1nc(C)c6s1.c17ccccc18.n15cccn1.C36.N34.C47.C58 |
CC(C)(C)c1noc(CCC(=O)NCc2ccc(F)cc2)n1 | 1630766 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][C] | c17ccc(F)cc1.c15noc6n1.C6CC3=O.CC5(C)C.N34.C47 |
CCC(=O)c1cn(C)c2c(Br)cccc12 | 1124368 | [C][C][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][O][Ring1][#Branch1] | c13cn(C)c2c(Br)cccc12.CCC3=O |
CCc1cc(NCCCOC)n2nc(C)c(C)c2n1 | 1035345 | [C][C][C][C][=C][Branch1][#Branch1][N][C][C][C][O][C][N][N][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][N][=Ring1][P] | c16cc5n2nc(C)c(C)c2n1.C4CC3.CC6.N45.O3C |
COc1cc(CC(=O)NCc2c[nH]nc2C)ccc1C | 1816332 | [C][O][C][=C][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][Ring1][P][C] | c14cc6ccc1C.c17c[nH]nc1C.C6C3=O.CO4.N35.C57 |
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