SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COCCN1CC(C(=O)OC(C)c2ccccn2)CC1=O | 1052796 | [C][O][C][C][N][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][S][=O] | N17CC6CC1=O.c18ccccn1.C4C7.C36=O.C58C.CO4.O35 |
O=C(NCc1ccccc1F)c1ccc(-c2ccccc2)[nH]c1=O | 1699663 | [O][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][N][=O] | c15ccc7[nH]c1=O.c16ccccc1F.c17ccccc1.O=C35.N34.C46 |
O=C(NCCc1ccsc1)C1(c2ccc(F)cc2)CC1 | 618959 | [O][=C][Branch1][O][N][C][C][C][C][=C][S][C][=Ring1][Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2] | c17ccc(F)cc1.c16ccsc1.C157CC1.O=C35.C4C6.N34 |
Cc1cccc(OCCCC(=O)N2CCC(C(N)=O)CC2)c1 | 363571 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][=C][Ring2][Ring1][Branch1] | Cc1cccc5c1.N13CCC6CC1.C4CCC3=O.C6(N)=O.O45 |
C#CCNC(=O)C1C2CCC(C2)N1C(=O)NC1CCCCC1 | 1549008 | [C][#C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | C18C2CCC(C2)N14.C17CCCCC1.C#CC6.C38=O.C45=O.N36.N57 |
CNc1nc(C(N)=O)c(NC(=O)c2ccccc2)s1 | 229800 | [C][N][C][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][P] | c14nc6c5s1.c17ccccc1.C6(N)=O.C37=O.CN4.N35 |
COCc1ccccc1CNC(=O)Cn1cc(Cl)c(=O)[nH]c1=O | 1901540 | [C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O] | n15cc(Cl)c(=O)[nH]c1=O.c16ccccc17.C2(=O)C5.CO3.C36.C47.N24 |
CCOc1ccc(C2=CCN(C(=O)c3cc[nH]n3)CC2)cc1 | 1416764 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c16ccc(C2=CCN4CC2)cc1.c17cc[nH]n1.C47=O.CC5.O56 |
N#Cc1ccc(C(=O)NCc2cccc(Br)c2)cc1 | 591752 | [N][#C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][Ring1][P] | N#Cc1ccc5cc1.c16cccc(Br)c1.C35=O.N34.C46 |
Cc1nn2ccccc2c1C(=O)N1CCCC(C(=O)N2CCCC2)C1 | 1172034 | [C][C][=N][N][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Ring1][=N] | Cc1nn2ccccc2c16.N13CCCC5C1.N14CCCC1.C36=O.C45=O |
CN(C)S(=O)(=O)c1ccc(F)c(NC(=O)NCc2ccco2)c1 | 1079936 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][P] | S6(=O)(=O)c1ccc(F)c7c1.c18ccco1.CN6C.C34=O.N37.N45.C58 |
NC(=O)Cc1nc(-c2ccc(Br)cc2)cs1 | 1761567 | [N][C][=Branch1][C][=O][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][S][Ring1][N] | c14ccc(Br)cc1.c13nc4cs1.NC(=O)C3 |
Cc1ccc(CNC(=O)C2CCC(=O)N(C3CCCC3)C2)s1 | 235669 | [C][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][N][S][Ring2][Ring1][Branch1] | C16CCC(=O)N8C1.Cc1ccc7s1.C18CCCC1.C46=O.C57.N45 |
CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N3CC)cc1 | 359287 | [C][C][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][=C][Ring2][Ring1][=Branch1] | c15ccc2c(c1)CC(=O)N2CC.c16ccc(S4(=O)=O)cc1.CC6.N45 |
CC(C)(O)CN1CCN(C(=O)c2cc(Cl)ccc2F)CC1 | 966908 | [C][C][Branch1][C][C][Branch1][C][O][C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][S] | c15cc(Cl)ccc1F.N14CCN3CC1.CC(C)(O)C4.C35=O |
CC(C)CN(C(C)C)S(=O)(=O)c1ccc(N)nc1 | 721498 | [C][C][Branch1][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][N][=C][Ring1][#Branch1] | S4(=O)(=O)c1ccc(N)nc1.CC(C)C2.N234.C3(C)C |
Cc1ccc(NCCCCO)cc1Br | 704648 | [C][C][=C][C][=C][Branch1][#Branch1][N][C][C][C][C][O][C][=C][Ring1][N][Br] | Cc1ccc3cc1Br.C2CCCO.N23 |
COC(=O)CNC(=O)CSc1ccccc1Cl | 1624159 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c16ccccc1Cl.C2(=O)C4.C3(=O)C5.CO2.N34.S56 |
O=C1NCCN1C1CCN(c2nc(-c3ccccc3)no2)CC1 | 1687930 | [O][=C][N][C][C][N][Ring1][Branch1][C][C][C][N][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][C][Ring1][P] | C15CCN4CC1.O=C1NCCN15.c14nc6no1.c16ccccc1 |
CC(CCc1ccccc1)NC(=O)c1cnc2sccn2c1=O | 228474 | [C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][S][C][=C][N][Ring1][Branch1][C][Ring1][=Branch2][=O] | c15cnc2sccn2c1=O.c16ccccc1.CC4CC6.C35=O.N34 |
CCOC(=O)CSc1ncnc2sc(C)cc12 | 91942 | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][=N][C][S][C][Branch1][C][C][=C][C][Ring1][#Branch2][=Ring1][=Branch1] | c16ncnc2sc(C)cc12.C3(=O)C5.CC4.O34.S56 |
O=C(c1cccnc1-n1cccn1)N1CCOC(c2ccccc2)C1 | 1910911 | [O][=C][Branch1][S][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][N][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | c14cccnc15.N13CCOC6C1.c16ccccc1.n15cccn1.O=C34 |
CCn1nc(C(=O)Nc2ccc(Cl)c(Cl)c2)ccc1=O | 217211 | [C][C][N][N][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][Ring1][P][=O] | n16nc5ccc1=O.c14ccc(Cl)c(Cl)c1.C35=O.CC6.N34 |
CC(C)(CNC(=O)c1ccccn1)c1cccc(Cl)c1 | 560027 | [C][C][Branch1][C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c15cccc(Cl)c1.c14ccccn1.CC5(C)C3.C24=O.N23 |
COc1c(C(C)=O)cc(C)c(C)c1Br | 1532021 | [C][O][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][O][Br] | c12c3cc(C)c(C)c1Br.C3(C)=O.CO2 |
COc1ccnc(NC(=O)c2cc(Cl)c3c(c2)OCO3)c1 | 1370949 | [C][O][C][=C][C][=N][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][O][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c17cc(Cl)c2c(c1)OCO2.c15ccnc6c1.C47=O.CO5.N46 |
O=C1CCCc2[nH]c(=O)c(C(=O)N3CCCc4cc(F)ccc43)cc21 | 816674 | [O][=C][C][C][C][C][NH1][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][O][=C][C][=Ring2][Ring1][Ring2][Ring2][Ring1][Branch2] | O=C1CCCc2[nH]c(=O)c6cc21.N15CCCc2cc(F)ccc21.C56=O |
CCc1noc(CC)c1CNC(=O)c1cc(F)c(F)c(F)c1F | 1302711 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][F] | c14cc(F)c(F)c(F)c1F.c15noc6c17.C24=O.CC5.C6C.C37.N23 |
CCC(=O)Nc1c(C)nn(COc2ccc(F)cc2F)c1C | 399059 | [C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][N][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=Ring1][S][C] | c15c(C)nn6c1C.c14ccc(F)cc1F.CCC3=O.C6O4.N35 |
Cc1cccnc1NC(=O)Cc1ccc(Cl)cc1 | 1671826 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cc1cccnc13.c14ccc(Cl)cc1.C2(=O)C4.N23 |
CCCN(C)c1ccc(C(=O)Nc2nccs2)cc1 | 697674 | [C][C][C][N][Branch1][C][C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C] | c16ccc7cc1.c15nccs1.CCC4.N46C.C37=O.N35 |
CCCCc1ccc(NC(=O)COc2ccc[nH]c2=O)cc1 | 471769 | [C][C][C][C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][C] | c17ccc6cc1.c15ccc[nH]c1=O.CCCC7.C3(=O)C4.N36.O45 |
CC(C)=CCC1(CO)CCCN(C(=O)CCNS(C)(=O)=O)C1 | 1404216 | [C][C][Branch1][C][C][=C][C][C][Branch1][Ring1][C][O][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][P] | C167CCCN2C1.C2(=O)CC3.S4(C)(=O)=O.CC=5C.C=5C6.C7O.N34 |
Cc1cn(-c2ccccc2Cl)nc1NC(=O)CC1CCOCC1 | 1434728 | [C][C][=C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=C][Ring1][N][N][C][=Branch1][C][=O][C][C][C][C][O][C][C][Ring1][=Branch1] | Cc1cn6nc14.c16ccccc1Cl.C15CCOCC1.C3(=O)C5.N34 |
CS(=O)(=O)c1cccc(C(=O)Nc2nnc(-c3cccnc3)o2)c1 | 591654 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][O][=C][Ring2][Ring1][Ring2] | CS(=O)(=O)c1cccc6c1.c15nnc7o1.c17cccnc1.C46=O.N45 |
Cc1ccccc1Sc1nccnc1SCC(=O)N1CCCC1 | 1634628 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=N][C][=C][N][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | Cc1ccccc16.c14nccnc15.N12CCCC1.C3C2=O.S46.S35 |
N#Cc1cccnc1N1CCN(C(=O)Cc2ccc(O)cc2)CC1 | 1931470 | [N][#C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][S] | N#Cc1cccnc14.N14CCN3CC1.c15ccc(O)cc1.C3(=O)C5 |
CCOC(=O)C1CCN(S(=O)(=O)c2cn(CC)nc2C)CC1 | 130278 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][Branch1][Ring1][C][C][N][=C][Ring1][#Branch1][C][C][C][Ring1][P] | S5(=O)(=O)c1cn7nc1C.C16CCN5CC1.C36=O.CC4.O34.C7C |
COCc1cccc(C(=O)N2CCC(O)(C(F)(F)F)CC2)c1 | 1367939 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O][=C][Ring2][Ring1][Ring1] | N13CCC6(O)CC1.c17cccc5c1.C6(F)(F)F.C35=O.CO4.C47 |
CC(COc1ccccc1C(F)(F)F)NC(=O)C1CCOCC1 | 894639 | [C][C][Branch2][Ring1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1] | c14ccccc17.C16CCOCC1.CC5C3.C7(F)(F)F.C26=O.O34.N25 |
CC(NC(=O)OCc1ccccc1)C(=O)Nc1cn[nH]c1 | 1831954 | [C][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=Ring1][Branch1] | c18ccccc1.CC6C4=O.c17cn[nH]c1.C23=O.N36.O25.C58.N47 |
O=C(C1CCCO1)N1CCC(c2onc3c2CCCCC3)CC1 | 1785337 | [O][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][N][C][C][C][Branch1][#C][C][O][N][=C][C][=Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][C][Ring1][S] | c16onc2c1CCCCC2.N14CCC6CC1.C15CCCO1.O=C45 |
COc1cccc2c(C)nc(Nc3nc(C)c(C)c(=O)[nH]3)nc12 | 229436 | [C][O][C][=C][C][=C][C][=C][Branch1][C][C][N][=C][Branch2][Ring1][Ring1][N][C][=N][C][Branch1][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][Ring1][=Branch2][N][=C][Ring2][Ring1][Branch1][Ring1][P] | c14cccc2c(C)nc5nc12.c16nc(C)c(C)c(=O)[nH]1.CO4.N56 |
CCCCn1nccc1NC(=O)CNC(=O)C(C)(C)C | 1208654 | [C][C][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C] | n16nccc15.C3(=O)C(C)(C)C.CCCC6.C2(=O)C4.N25.N34 |
COCCN1CCN(Cc2nc(-c3ccccc3)oc2C)CC1=O | 1412875 | [C][O][C][C][N][C][C][N][Branch2][Ring1][Ring2][C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][O][C][C][C][Ring2][Ring1][Ring1][=O] | N16CCN5CC1=O.c17nc8oc1C.c18ccccc1.C4C6.CO4.C57 |
Cn1cc(C(=O)N2CCCC3CCCC32)c(-c2cccs2)n1 | 1438234 | [C][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][Branch1][Ring1][=Branch2][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring2][Ring1][Branch1] | N14CCCC2CCCC21.Cn1cc5c6n1.c16cccs1.C45=O |
Cc1ccc(CCC2CCN(C(=O)CNS(C)(=O)=O)CC2)cc1 | 1845625 | [C][C][=C][C][=C][Branch2][Ring1][O][C][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc7cc1.C16CCN3CC1.C3(=O)C4.S5(C)(=O)=O.C7C6.N45 |
CC(=O)N(C)CC(=O)NCC(C)N1CCc2ccccc21 | 447369 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N17CCc2ccccc21.C5C4=O.C6C7C.CC3=O.N35C.N46 |
COCC(O)CN(C)C(=O)C1(c2ccccc2)CC1 | 570777 | [C][O][C][C][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2] | c17ccccc1.C4C(O)C5.C167CC1.N35C.C36=O.CO4 |
O=C(CNC(=O)C1CCCCC1)Nc1ccc(-n2cncn2)nc1 | 361775 | [O][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][O] | c16ccc8nc1.C17CCCCC1.n18cncn1.O=C3C5.C47=O.N45.N36 |
CCCCn1c(N)c(N(C)C(=O)c2ccc(C#N)cc2)c(=O)[nH]c1=O | 161626 | [C][C][C][C][N][C][Branch1][C][N][=C][Branch2][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][Ring2][=O] | n16c(N)c4c(=O)[nH]c1=O.c15ccc(C#N)cc1.CCCC6.N34C.C35=O |
Cc1cc(CNc2cnn(-c3ncccn3)c2)ccc1F | 1744415 | [C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][C][=N][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=Ring1][O][=C][C][=C][Ring2][Ring1][Ring1][F] | Cc1cc6ccc1F.c15cnn7c1.c17ncccn1.C46.N45 |
CCCCN(CCO)C(=O)c1cc(Cl)ccn1 | 498459 | [C][C][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1] | c15cc(Cl)ccn1.CCCC3.N234.C4CO.C25=O |
Cc1ccc(S(=O)(=O)N2Cc3cncnc3C2)s1 | 1930506 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Ring1][=Branch2][S][Ring1][P] | Cc1ccc(S4(=O)=O)s1.N14Cc2cncnc2C1 |
CCNc1ccc(Cl)cc1NC(=O)CN(C)C(=O)OC | 1485325 | [C][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C] | c17ccc(Cl)cc18.C3(=O)C6.N46C.C24=O.CC5.N57.N38.O2C |
O=C(COc1ccccc1)NCCCn1ccc2ccccc21 | 560544 | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | n17ccc2ccccc21.c15ccccc1.O=C3C4.C6CC7.O45.N36 |
Cc1ncc(C(=O)N2CCC(C)(c3cc[nH]n3)CC2)cn1 | 1699026 | [C][C][=N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][C][C][Ring1][N][C][=N][Ring2][Ring1][Ring2] | N14CCC6(C)CC1.Cc1ncc5cn1.c16cc[nH]n1.C45=O |
CC(C)c1ncc(Cl)c(C(=O)NCC(F)(F)F)n1 | 691619 | [C][C][Branch1][C][C][C][=N][C][=C][Branch1][C][Cl][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#C] | c15ncc(Cl)c4n1.C3C(F)(F)F.CC5C.C24=O.N23 |
O=C(Nc1ccc2c(c1)COC2)c1c[nH]nc1-c1ccc(Cl)cc1 | 1421580 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14ccc2c(c1)COC2.c16ccc(Cl)cc1.c15c[nH]nc16.O=C35.N34 |
Cc1cc(C(=O)Nc2cccc(N3CCOC3=O)c2)sc1C | 477434 | [C][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][=C][Ring1][N][S][C][=Ring2][Ring1][Ring2][C] | Cc1cc6sc1C.c15cccc7c1.N17CCOC1=O.C46=O.N45 |
COc1ccccc1OCC(=O)Nc1ccnn1Cc1ccccc1 | 157220 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc15.c16ccnn17.c18ccccc1.C3C2=O.CO4.O35.N26.C78 |
COC(=O)CSc1nc2nccc(-c3ccccn3)n2n1 | 1035277 | [C][O][C][=Branch1][C][=O][C][S][C][N][=C][N][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Ring1][N][N][=Ring1][#C] | c16nc2nccc7n2n1.c17ccccn1.C4(=O)C5.CO4.S56 |
COc1ccc(C(=O)Nc2ccc(Cl)cc2F)c(OC)n1 | 342092 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C][Branch1][Ring1][O][C][=N][Ring2][Ring1][Ring1] | c14ccc7c5n1.c16ccc(Cl)cc1F.C37=O.CO4.N36.O5C |
O=C(C1CNCc2cc(Cl)ccc21)N1CCOCC1 | 1256437 | [O][=C][Branch2][Ring1][C][C][C][N][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O][N][C][C][O][C][C][Ring1][=Branch1] | O=C3C1CNCc2cc(Cl)ccc21.N13CCOCC1 |
O=C1COc2cc(NCc3ncc(-c4ccccc4)s3)ccc2N1 | 1548034 | [O][=C][C][O][C][=C][C][Branch2][Ring1][Ring2][N][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][=C][C][=C][Ring2][Ring1][Ring1][N][Ring2][Ring1][#Branch1] | O=C1COc2cc6ccc2N1.c17ncc8s1.c18ccccc1.N56.C57 |
CC(NC(=O)Nc1ccc(F)cc1)c1cccnc1 | 1607274 | [C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | c15ccc(F)cc1.c16cccnc1.CC46.C23=O.N24.N35 |
O=C(NC1CC1c1ccccc1)c1cccc(-c2ncc[nH]2)c1 | 1569674 | [O][=C][Branch1][#C][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][NH1][Ring1][Branch1][=C][Ring1][O] | c15cccc6c1.c17ccccc1.c16ncc[nH]1.C14CC17.O=C35.N34 |
COC(=O)c1c(C)nn(C(=O)c2ccc(C)cc2)c1-c1cc(C)on1 | 7769 | [C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Ring1][#C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1] | c14c(C)nn(C5=O)c16.c15ccc(C)cc1.c16cc(C)on1.C34=O.CO3 |
Cn1cc(C(=O)Nc2cccc(O)c2)c(=O)c2c(N)cccc21 | 842891 | [C][N][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][=Branch1] | Cn1cc5c(=O)c2c(N)cccc21.c14cccc(O)c1.C35=O.N34 |
COCCCNC(=O)C1CN(c2nc3c(F)cccc3s2)C1 | 837618 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][C][N][Branch1][P][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][Ring1][=C] | c17nc2c(F)cccc2s1.C18CN7C1.C5CC6.C48=O.CO5.N46 |
CC(C1CC1)N(C(=O)CS(=O)(=O)c1ccccc1)C1CC1 | 1233854 | [C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | C2(=O)CS(=O)(=O)c1ccccc1.CC35.C15CC1.N234.C14CC1 |
CC(=O)NCCNC(=O)NCC1(c2ccc(F)cc2)CCCC1 | 1830826 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][N] | c1%10ccc(F)cc1.C19%10CCCC1.CC3=O.C6C7.C45=O.N36.N47.N58.C89 |
CCCn1cc(NC(=O)c2csc(S(N)(=O)=O)c2)ccc1=O | 814995 | [C][C][C][N][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][=Branch2][C][=C][C][Ring2][Ring1][C][=O] | c15csc(S(N)(=O)=O)c1.n16cc4ccc1=O.CCC6.C35=O.N34 |
CCc1nc2n(n1)CCCC2NC(=O)c1ccc2cc[nH]c2c1 | 1304284 | [C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2] | c15nc2n(n1)CCCC2N3.c14ccc2cc[nH]c2c1.C34=O.CC5 |
Cc1ccsc1CNc1ccccc1-n1cncn1 | 485692 | [C][C][C][=C][S][C][=Ring1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=N][Ring1][Branch1] | c13ccccc15.Cc1ccsc14.n15cncn1.C24.N23 |
CCOc1ccc(-c2csc(NC(=O)c3ccno3)n2)cc1 | 204366 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=N][O][Ring1][Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c16ccc9cc1.c19csc7n1.c18ccno1.C48=O.CC5.O56.N47 |
O=C(CNC(=O)c1sc2ccccc2c1Cl)NC1CC1 | 240449 | [O][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][Cl][N][C][C][C][Ring1][Ring1] | c17sc2ccccc2c1Cl.O=C3C5.C47=O.C16CC1.N45.N36 |
O=C(Nc1cccc(N2CCCCC2=O)c1)c1ccno1 | 1817240 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][=C][Ring1][=N][C][=C][C][=N][O][Ring1][Branch1] | c14cccc6c1.N16CCCCC1=O.c15ccno1.O=C35.N34 |
CCCCN(C(=O)c1ccnc(NCC)c1)C1CC1 | 722963 | [C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Ring2][N][C][C][=C][Ring1][=Branch2][C][C][C][Ring1][Ring1] | c17ccnc5c1.CCCC3.N236.C27=O.C16CC1.N45.C4C |
COCCOc1ccc(CNc2cc(C#N)c3ccccc3n2)cn1 | 1019550 | [C][O][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][N][C][=N][Ring2][Ring1][Ring2] | c18cc(C#N)c2ccccc2n1.c16ccc9cn1.C4C5.CO4.O56.C79.N78 |
NC(=O)COc1ccc(C(=O)c2ccc(F)cc2)cc1 | 71463 | [N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][#C] | c14ccc5cc1.c16ccc(F)cc1.NC(=O)C3.C56=O.O34 |
CC(=O)Nc1ccc(OS(=O)(=O)N2CCCCC2)cc1 | 95229 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S] | O4S(=O)(=O)N1CCCCC1.c15ccc4cc1.CC3=O.N35 |
O=C(NCc1ccccc1F)N1CCc2sccc2C1 | 1607039 | [O][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2] | N14CCc2sccc2C1.c16ccccc1F.O=C34.N35.C56 |
Cn1cc(-c2cncc(C(=O)Nc3cc(Cl)ccc3F)c2)cn1 | 947957 | [C][N][C][=C][Branch2][Ring1][=N][C][=C][N][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][=C][Ring1][P][C][=N][Ring2][Ring1][=Branch1] | c15cc(Cl)ccc1F.c17cncc6c1.Cn1cc7cn1.C46=O.N45 |
O=C(NC1CCCC1OCc1ccccc1)C1CCOCC1 | 1560227 | [O][=C][Branch2][Ring1][Ring1][N][C][C][C][C][C][Ring1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][O][C][C][Ring1][=Branch1] | C15CCCC14.c17ccccc1.C16CCOCC1.O=C26.N25.O34.C37 |
CCCNC(=O)N(C)C(C)c1ccccc1OC | 392527 | [C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | c17ccccc14.CCC5.C23=O.N36C.C67C.N25.O4C |
COc1cc(C(C)=O)ccc1OCC(=O)c1cc(C)n(C)c1C | 1591103 | [C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][=C][Ring1][=Branch2][O][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][C][C][C][=Ring1][#Branch1][C] | c13cc5ccc14.c16cc(C)n(C)c1C.C2C6=O.C5(C)=O.CO3.O24 |
CC(O)(CNC(=O)C1CC1)C(c1ccccc1)c1ccccc1 | 1019462 | [C][C][Branch1][C][O][Branch1][N][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC(O)(C3)C56.c15ccccc1.c16ccccc1.C24=O.C14CC1.N23 |
O=C(Cn1ncc2ccccc2c1=O)Nc1ccc(F)c(F)c1F | 170307 | [O][=C][Branch1][P][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F] | n15ncc2ccccc2c1=O.c14ccc(F)c(F)c1F.O=C3C5.N34 |
O=C(Nc1nc(C2CC2)cs1)N1CCC(Oc2cccnc2)C1 | 1352239 | [O][=C][Branch1][S][N][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][S][Ring1][Branch2][N][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][N] | c17nc8cs1.N14CCC5C1.c16cccnc1.O=C34.C18CC1.N37.O56 |
CN1Cc2ccccc2CC2(CCN(C(=O)c3ccno3)CC2)C1=O | 1495979 | [C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch2][Ring1][Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][O][Ring1][Branch1][C][C][Ring1][=N][C][Ring2][Ring1][#Branch1][=O] | CN1Cc2ccccc2CC2(CCN4CC2)C1=O.c15ccno1.C45=O |
O=C(C1CCCCN1S(=O)(=O)c1ccccc1)N1CCC(O)C1 | 1281745 | [O][=C][Branch2][Ring1][Branch2][C][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][C][O][C][Ring1][=Branch1] | S3(=O)(=O)c1ccccc1.C14CCCCN13.N12CCC(O)C1.O=C24 |
CC1CCCN(c2ccc(S(=O)(=O)C(C)C)c(N)c2)C1 | 1727369 | [C][C][C][C][C][N][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][C][N][=C][Ring1][=N][C][Ring2][Ring1][Ring1] | c13ccc(S(=O)(=O)C(C)C)c(N)c1.CC1CCCN3C1 |
CN(CC(=O)Nc1cccc2ccccc12)C(=O)c1cnn(C)c1 | 375826 | [C][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | c16cccc2ccccc12.c17cnn(C)c1.C5C3=O.CN45.C47=O.N36 |
Cc1ccncc1NC(=O)NC(CC(C)C)C(=O)OC(C)(C)C | 1321656 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | C6(CC(C)C)C2=O.Cc1ccncc17.C5(C)(C)C.C34=O.N37.N46.O25 |
Cc1cc(S(=O)(=O)Oc2ccccc2C#N)ccc1F | 1196143 | [C][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][=C][C][=C][Ring2][Ring1][C][F] | Cc1cc(S(=O)(=O)O3)ccc1F.c13ccccc1C#N |
c1ccc(Cc2cn[nH]c2C2CCN(c3ncccn3)CC2)cc1 | 921297 | [C][=C][C][=C][Branch2][Ring1][O][C][C][C][=N][NH1][C][=Ring1][Branch1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Branch2] | C17CCN4CC1.c1ccc5cc1.c16cn[nH]c17.c14ncccn1.C56 |
CCCCCNC(=O)Cc1c(C)nc2ccc(N)cn12 | 1118126 | [C][C][C][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][=C][C][=C][C][Branch1][C][N][=C][N][Ring1][O][Ring1][#Branch1] | c15c(C)nc2ccc(N)cn12.CCCCC4.C3(=O)C5.N34 |
Cc1c(C(=O)Oc2cccc3[nH]ncc23)oc2c1C(=O)CCC2 | 647042 | [C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][O][C][=C][Ring1][P][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1] | Cc1c6oc2c1C(=O)CCC2.c15cccc2[nH]ncc12.C46=O.O45 |
CCNC(=O)C(C)(C)CNC(=O)Nc1ccc2c(c1)COC2 | 1743229 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1] | c18ccc2c(c1)COC2.C3(=O)C(C)(C)C7.C45=O.CC6.N36.N47.N58 |
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