SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(c1nc(-c2ccccc2)no1)N1CCc2nn(C)c(=O)cc2C1 | 1021964 | [C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][N][C][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Ring1][Branch2][C][Ring1][N] | N13CCc2nn(C)c(=O)cc2C1.c14nc5no1.c15ccccc1.CC34 |
CC(=O)NCCCNS(=O)(=O)c1cccc(C#N)c1 | 247282 | [C][C][=Branch1][C][=O][N][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | S5(=O)(=O)c1cccc(C#N)c1.C3CC4.CC2=O.N23.N45 |
Cc1cc(C(=O)NCC2(c3ccc4c(c3)OCCO4)CCCC2)no1 | 517342 | [C][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][C][C][Ring1][#C][=N][O][Ring2][Ring1][Branch2] | c19ccc2c(c1)OCCO2.Cc1cc7no1.C189CCCC1.C57=O.N56.C68 |
CC(C)N(C)S(=O)(=O)c1ccc(F)c(C(=O)N2CCCC2)c1 | 607308 | [C][C][Branch1][C][C][N][Branch1][C][C][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][Branch1][=C][Ring1][=C] | S5(=O)(=O)c1ccc(F)c6c1.N13CCCC1.CC4C.N45C.C36=O |
O=C(NCCn1cccc1)Nc1ccccc1OC(F)(F)F | 1023186 | [O][=C][Branch1][O][N][C][C][N][C][=C][C][=C][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F] | c16ccccc14.n17cccc1.O4C(F)(F)F.O=C23.C5C7.N25.N36 |
CC(=O)c1ccc(NC(=O)NC2CCCN(C(N)=O)C2)cc1 | 1926249 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | c18ccc6cc1.C17CCCN5C1.CC8=O.C34=O.C5(N)=O.N36.N47 |
O=C(CCc1ccccc1)Nc1cnn(C2CCOCC2)c1 | 1927695 | [O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=N][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][=Ring1][O] | c15ccccc1.c14cnn6c1.C16CCOCC1.O=C3CC5.N34 |
c1cnc(N2CCCC2c2nc3ccccc3[nH]2)nc1 | 1029017 | [C][=C][N][=C][Branch2][Ring1][Branch1][N][C][C][C][C][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][=C][Ring2][Ring1][Ring2] | c15nc2ccccc2[nH]1.c1cnc4nc1.N14CCCC15 |
CCn1nc(C)cc1C(=O)NC(C)C1(N2CCOCC2)CCCC1 | 1281008 | [C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][C][Ring1][O] | n17nc(C)cc16.C158CCCC1.N15CCOCC1.C36=O.C48C.CC7.N34 |
O=C1CCc2cc(NC(=O)c3cc(-c4ccccc4)on3)ccc2N1 | 509172 | [O][=C][C][C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O][=C][C][=C][Ring2][Ring1][Ring2][N][Ring2][Ring1][Branch2] | O=C1CCc2cc6ccc2N1.c17cc8on1.c18ccccc1.C57=O.N56 |
CN(c1ccc(OCc2csc(C3CC3)n2)cc1)S(C)(=O)=O | 1465594 | [C][N][Branch2][Ring1][O][C][=C][C][=C][Branch1][P][O][C][C][=C][S][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][=C][Ring1][S][S][Branch1][C][C][=Branch1][C][=O][=O] | c17ccc5cc1.c18csc9n1.S6(C)(=O)=O.CN67.C19CC1.O45.C48 |
c1cc(CC2C(N3CCOCC3)CCN2Cc2nccs2)ccn1 | 1512515 | [C][=C][C][Branch2][Ring1][O][C][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][N][Ring1][O][C][C][=N][C][=C][S][Ring1][Branch1][=C][C][=N][Ring2][Ring1][Branch2] | C16C5CCN14.c1cc8ccn1.N15CCOCC1.c17nccs1.C68.C47 |
Cc1ccsc1C(=O)Nc1nc2c(s1)CCCC2 | 200604 | [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1] | c14nc2c(s1)CCCC2.Cc1ccsc15.C35=O.N34 |
CC(C)Oc1ccc(CNC(=O)C(C)NC(N)=O)cn1 | 658927 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][C][N][=O][C][=N][Ring1][S] | c15ccc8cn1.C2(=O)C7C.CC4C.C3(N)=O.O45.C68.N26.N37 |
CC(C)CC1(CNC(=O)c2c[nH]c(=O)c(Br)c2)CC1 | 1355695 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=Branch1][C][=O][C][Branch1][C][Br][=C][Ring1][Branch2][C][C][Ring1][#C] | c15c[nH]c(=O)c(Br)c1.CC(C)C6.C167CC1.C35=O.C47.N34 |
CC(C)NC(=O)CN(C)C(=O)Cc1cccc(O)c1 | 573308 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | c16cccc(O)c1.C2(=O)C5.C3(=O)C6.CC4C.N35C.N24 |
O=C(Nc1cccnc1N1CCCC1)C1COc2ccccc2O1 | 1643785 | [O][=C][Branch1][P][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C16COc2ccccc2O1.c15cccnc14.N14CCCC1.O=C36.N35 |
CN(Cc1ccncc1)C(=O)Cc1ccc(-n2cccc2)cc1 | 801558 | [C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O] | c16ccc7cc1.c15ccncc1.n17cccc1.C3(=O)C6.CN34.C45 |
Cc1ccc(CNC(=O)c2c[nH]nc2-c2ccc(F)cc2)n1C | 343692 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Branch1][C] | Cc1ccc6n1C.c17ccc(F)cc1.c15c[nH]nc17.C35=O.C46.N34 |
CC(NC(=O)NCCNC(=O)c1cccnc1)C1CCCO1 | 835176 | [C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][C][O][Ring1][Branch1] | c18cccnc1.C19CCCO1.CC59.C23=O.C6C7.C48=O.N25.N36.N47 |
CCOc1ccccc1CCC(=O)N1CC(C)OCC1C | 608807 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][C][Ring1][#Branch1][C] | N12CC(C)OCC1C.c14ccccc15.C5CC2=O.CC3.O34 |
Cc1nccc(C(=O)NCc2ccc(NC(=O)c3ccco3)cc2)n1 | 816053 | [C][C][=N][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C][=N][Ring2][Ring1][Branch2] | Cc1nccc8n1.c1%10ccc7cc1.c19ccco1.C48=O.C59=O.N46.C6%10.N57 |
O=C(Cn1c(=O)oc2ccccc21)NCCn1ncccc1=O | 506290 | [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][N][N][=C][C][=C][C][Ring1][=Branch1][=O] | n15c(=O)oc2ccccc21.n16ncccc1=O.O=C3C5.C4C6.N34 |
CC(OCC(F)(F)F)C(=O)Nc1cnc2c(cnn2C(C)C)c1 | 419203 | [C][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][C][=C][N][=C][C][Branch1][O][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][=C][Ring1][N] | c16cnc2c(cnn27)c1.CC4C3=O.C5C(F)(F)F.C7(C)C.O45.N36 |
Cc1nc(C)c(C(=O)NC(c2ccc3c(c2)OCCO3)C2CC2)s1 | 1896516 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][C][Ring1][Ring1][S][Ring2][Ring1][#Branch1] | c18ccc2c(c1)OCCO2.Cc1nc(C)c6s1.C46=O.C578.C17CC1.N45 |
Cc1cc(CS(=O)(=O)c2ccccc2Cl)on1 | 634522 | [C][C][C][=C][Branch2][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][N][=Ring1][S] | C3S(=O)(=O)c1ccccc1Cl.Cc1cc3on1 |
CC(OCC1CCCO1)C(=O)N1CCn2c(nnc2C(C)C)C1 | 1690336 | [C][C][Branch1][#Branch2][O][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][O][=N][N][=C][Ring1][Branch1][C][Branch1][C][C][C][C][Ring1][N] | N13CCn2c7nnc2C1.CC4C3=O.C16CCCO1.C7(C)C.O45.C56 |
Cc1ccc(C2CCCN2C(=O)c2csnn2)cc1C | 672887 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1][C][=C][Ring2][Ring1][C][C] | Cc1ccc5cc1C.C15CCCN13.c14csnn1.C34=O |
Cc1cccc(OCC(=O)Nc2ccc(O)cc2)c1C | 199512 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C][C] | Cc1cccc5c1C.c16ccc(O)cc1.C4C3=O.O45.N36 |
CC(Sc1cnn(C)c1)C(=O)c1ccc(Cl)cc1 | 658153 | [C][C][Branch1][N][S][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c13ccc(Cl)cc1.c14cnn(C)c1.CC2C3=O.S24 |
CCc1ccc(CCC(=O)Nc2ccc(S(C)(=O)=O)nc2)cc1 | 628471 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][N][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | c14ccc(S(C)(=O)=O)nc1.c15ccc6cc1.C6CC3=O.CC5.N34 |
CCOC1CCC2C1OCCN2C(=O)c1cccc2ccccc12 | 1489576 | [C][C][O][C][C][C][C][C][Ring1][Branch1][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | C15CCC2C1OCCN23.c16cccc2ccccc12.C36=O.CC4.O45 |
CCc1nn2c(CO)c(-c3ccc(OC)c(OC)c3)nc2s1 | 844440 | [C][C][C][=N][N][C][Branch1][Ring1][C][O][=C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][N][=C][Ring1][P][S][Ring2][Ring1][Ring2] | c16nn2c7c8nc2s1.c18ccc4c5c1.CC6.C7O.O4C.O5C |
CCc1nnsc1C(=O)NCCCn1cccn1 | 1638095 | [C][C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1] | c16nnsc14.n15cccn1.C3CC5.C24=O.CC6.N23 |
Cc1ccc(OCCNS(=O)(=O)c2ccc(F)c(F)c2F)cc1 | 152253 | [C][C][=C][C][=C][Branch2][Ring1][O][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][C][=C][Ring2][Ring1][=Branch1] | S6(=O)(=O)c1ccc(F)c(F)c1F.Cc1ccc4cc1.C3C5.O34.N56 |
COC(=O)Nc1ccc(CNC(=O)CSc2ccccc2)cc1 | 1666439 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c18ccc9cc1.c1%10ccccc1.C5(=O)C7.C34=O.CO3.N48.C69.N56.S7%10 |
Fc1ccc(CNc2ccc(-c3nnnn3C3CC3)cc2)c(F)c1 | 1277889 | [F][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=C][C][=C][Branch1][=N][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][=C][C][Branch1][C][F][=C][Ring2][Ring1][#Branch1] | Fc1ccc6c(F)c1.c15ccc8cc1.c18nnnn17.C17CC1.C46.N45 |
Cc1csc(CCNC(=O)C2CC2c2ccc(Cl)cc2)n1 | 1344401 | [C][C][=C][S][C][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring2] | c17ccc(Cl)cc1.Cc1csc6n1.C15CC17.C6C4.C35=O.N34 |
CCOC(=O)C=C(Nc1ccc(NC(C)=O)cc1)C(F)(F)F | 1097687 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][N][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F] | C=7(N5)C(F)(F)F.c15ccc6cc1.C2(=O)C=7.C3(C)=O.CC4.O24.N36 |
COCCN(Cc1cccs1)C(=O)c1cc(=O)c2ccccc2[nH]1 | 563310 | [C][O][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O] | c17cc(=O)c2ccccc2[nH]1.c18cccs1.C4C5.N356.C37=O.CO4.C68 |
CCCC(C)C(=O)Nc1ccc(CN2CCOC2=O)cc1 | 763604 | [C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][Ring1][Branch1][=O][C][=C][Ring1][=N] | CCCC(C)C3=O.c14ccc6cc1.N15CCOC1=O.N34.C56 |
Cc1cc(OCc2nc(C)c(C(=O)NC3CC3)s2)ccc1Cl | 463469 | [C][C][=C][C][Branch2][Ring1][=Branch2][O][C][C][=N][C][Branch1][C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][S][Ring1][N][=C][C][=C][Ring2][Ring1][Ring2][Cl] | Cc1cc6ccc1Cl.c19nc(C)c8s1.C48=O.C17CC1.O56.C59.N47 |
Cc1cc(=O)[nH]c(SCC(=O)c2ccc(O)cc2O)n1 | 1597286 | [C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][=N][Ring2][Ring1][Ring1] | Cc1cc(=O)[nH]c5n1.c14ccc(O)cc1O.C3C4=O.S35 |
Cc1c(C#N)c2ccccc2n1CC(=O)NCCc1ccccc1 | 1764712 | [C][C][=C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1c(C#N)c2ccccc2n15.c16ccccc1.C5C3=O.C4C6.N34 |
CC1CC1C(=O)N1CCC(C(N)=O)c2ccccc21 | 1907998 | [C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N] | N13CCC(C(N)=O)c2ccccc21.CC1CC14.C34=O |
COc1ccc(C(O)C(=O)NC2CC2)c(OC)c1 | 1156020 | [C][O][C][=C][C][=C][Branch1][#C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][Branch1][Ring1][O][C][=C][Ring1][S] | c14ccc7c5c1.C7(O)C3=O.C16CC1.CO4.N36.O5C |
Cc1ccccc1CN(C)C(=O)Cn1cnc(N)n1 | 502321 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][C][N][=N][Ring1][=Branch1] | Cc1ccccc15.n14cnc(N)n1.C2(=O)C4.N23C.C35 |
Cc1noc(C)c1S(=O)(=O)Nc1ccc2cn[nH]c2c1 | 149291 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2] | Cc1noc(C)c1S3(=O)=O.c14ccc2cn[nH]c2c1.N34 |
O=C(Nc1nc2ccccc2s1)N1CCCC1c1cccnc1 | 1624193 | [O][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | c15nc2ccccc2s1.N14CCCC16.c16cccnc1.O=C34.N35 |
CC(=O)N1CCc2cc(NC(C)c3ccc(C#N)cc3)ccc21 | 1214506 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch2][Ring1][C][N][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][C][=C][Ring1][P][Ring2][Ring1][Ring2] | N14CCc2cc6ccc21.c17ccc(C#N)cc1.CC4=O.C57C.N56 |
O=C(NCCNC(=O)c1cc2ccncc2cn1)Nc1ccccc1 | 1171344 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=N][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c19cc2ccncc2cn1.c18ccccc1.O=C34.C6C7.C59=O.N36.N57.N48 |
CCNC(=O)C1CCCN(C(=O)Cc2cccc(F)c2F)C1 | 1728538 | [C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C][Ring1][P] | c17cccc(F)c1F.C16CCCN4C1.C4(=O)C7.C36=O.CC5.N35 |
Fc1cccc(OCCN2CCOCC2C2CC2)c1 | 1374228 | [F][C][=C][C][=C][C][Branch1][P][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][C] | Fc1cccc4c1.N15CCOCC16.C3C5.C16CC1.O34 |
Cc1cc(NC(=O)CCc2nc3ccccc3[nH]2)[nH]n1 | 632919 | [C][C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][NH1][N][=Ring2][Ring1][Ring1] | c16nc2ccccc2[nH]1.Cc1cc5[nH]n1.C4(=O)CC6.N45 |
C=CCNc1nc(-c2c(C(=O)OC)c(C)n(C3CC3)c2C)cs1 | 277211 | [C][=C][C][N][C][=N][C][Branch2][Ring1][O][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Ring1][=N][C][=C][S][Ring2][Ring1][Ring1] | c19c7c(C)n8c1C.c16nc9cs1.C=CC5.C47=O.C18CC1.N56.O4C |
OCCC1CN(Cc2ccncc2)CCN1Cc1ccccc1F | 1625100 | [O][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][N][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | C15CN3CCN14.c17ccccc1F.c16ccncc1.OCC5.C36.C47 |
O=C(Cn1nc2ccccn2c1=O)NCCNC(=O)c1ccco1 | 387024 | [O][=C][Branch1][S][C][N][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | n18nc2ccccn2c1=O.c17ccco1.O=C3C8.C5C6.C47=O.N35.N46 |
O=C(NCCOc1ccccc1)c1cccnc1-n1cncn1 | 513550 | [O][=C][Branch1][=N][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=N][C][=N][Ring1][Branch1] | c16cccnc17.c14ccccc1.n17cncn1.O=C26.C5C3.N25.O34 |
CCc1sc(C(=O)N2CCCN(c3nccs3)CC2)cc1C | 857963 | [C][C][C][S][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][N][=C][C][=Ring2][Ring1][Ring1][C] | N14CCCN5CC1.c17sc6cc1C.c15nccs1.C46=O.CC7 |
COCCCNC(=O)CN(C)C(=O)c1ccccc1Br | 490107 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c17ccccc1Br.C4CC5.C2(=O)C6.N36C.C37=O.CO4.N25 |
O=C(Nc1ccccc1C1OCCO1)OCc1ccccc1 | 1395192 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][O][Ring1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccccc17.c16ccccc1.C17OCCO1.O=C23.N35.O24.C46 |
COC(=O)N1CCCC(NC(=O)c2ccc3c(c2)OCCO3)C1 | 940634 | [C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Ring2][Ring1][Ring1] | c18ccc2c(c1)OCCO2.N15CCCC7C1.C45=O.C68=O.CO4.N67 |
CC1CS(=O)(=O)N(c2ccc(C(=O)N3CCOCC3)cc2)C1=O | 282733 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][C][Ring2][Ring1][Branch1][=O] | CC1CS(=O)(=O)N6C1=O.c16ccc5cc1.N14CCOCC1.C45=O |
CC(C(=O)N1CCN(c2ccc(O)cc2)CC1)n1ccnc1 | 597540 | [C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=N][N][C][=C][N][=C][Ring1][Branch1] | N13CCN4CC1.c14ccc(O)cc1.CC5C3=O.n15ccnc1 |
COc1ccc(-c2nc(CCCO)cs2)cc1O | 705857 | [C][O][C][=C][C][=C][Branch1][=C][C][=N][C][Branch1][Branch1][C][C][C][O][=C][S][Ring1][=Branch2][C][=C][Ring1][#C][O] | c13ccc5cc1O.c15nc4cs1.C4CCO.CO3 |
O=C(OCC1=NCCN1C(F)F)c1[nH]nc2ccccc12 | 850976 | [O][=C][Branch1][#C][O][C][C][=N][C][C][N][Ring1][Branch1][C][Branch1][C][F][F][C][NH1][N][=C][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1] | C4C1=NCCN1C(F)F.c15[nH]nc2ccccc12.O=C35.O34 |
Cc1[nH]c2ncnc(NC(=O)C3OCCc4ccccc43)c2c1C | 1487565 | [C][C][NH1][C][=N][C][=N][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][C][=Ring2][Ring1][=Branch1][C] | C5(=O)C1OCCc2ccccc21.Cc1[nH]c2ncnc6c2c1C.N56 |
Cn1c(NCc2ccoc2)c(C#N)c(=O)n(C)c1=O | 1834329 | [C][N][C][Branch1][#Branch2][N][C][C][C][=C][O][C][=Ring1][Branch1][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][P][=O] | Cn1c4c(C#N)c(=O)n(C)c1=O.c15ccoc1.N34.C35 |
Cc1nnc(SCc2ccc(C(=O)N3CCCC3)cc2)s1 | 703570 | [C][C][=N][N][=C][Branch2][Ring1][Branch2][S][C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][S][Ring2][Ring1][Ring2] | c17ccc6cc1.Cc1nnc8s1.N14CCCC1.C46=O.S58.C57 |
c1cc2c(cc1OCCCN1CCOCC1C1CC1)OCO2 | 1913262 | [C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][Ring1][=Branch1][O][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][O][C][O][Ring2][Ring1][Ring2] | c1cc2c(cc14)OCO2.N15CCOCC16.C3CC5.C16CC1.O34 |
N#Cc1c(F)cccc1NCc1cn2ccccc2n1 | 387398 | [N][#C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2] | N#Cc1c4cccc1F.c15cn2ccccc2n1.N34.C35 |
CC(C)C(NC(=O)N1CCC(C(N)=O)CC1)c1cccs1 | 1353332 | [C][C][Branch1][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][C][=C][C][=C][S][Ring1][Branch1] | N13CCC5CC1.CC(C)C46.c16cccs1.C23=O.C5(N)=O.N24 |
Cc1nscc1C(=O)NCC(=O)N1CCCCC1 | 1644651 | [C][C][=N][S][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | Cc1nscc15.N13CCCCC1.C4C3=O.C25=O.N24 |
COc1ccc(NC(=O)NCC#CCOc2ccccc2OC)cc1 | 1399532 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][#C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][Ring2][Ring1][#Branch1] | c16ccc%10cc1.c17ccccc18.C9C#CC5.C34=O.CO6.N3%10.N49.O57.O8C |
COC(=O)c1sccc1NC(=O)c1scnc1C1CC1 | 1346486 | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] | c15sccc14.c16scnc17.C25=O.C36=O.C17CC1.CO2.N34 |
CNC(=O)c1ccc(CN(CCC#N)Cc2ccco2)cc1 | 386139 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][N][Branch1][Branch1][C][C][C][#N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][C] | c17ccc9cc1.c18ccco1.C5CC#N.C37=O.N456.CN3.C49.C68 |
O=C(NCc1cc(Br)cc2c1OCOC2)C1CC1 | 1645720 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][O][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c16cc(Br)cc2c1OCOC2.O=C35.C15CC1.N34.C46 |
Cc1cccc(SCC(=O)N2CCC3(CC2)OCCO3)c1 | 906504 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | N14CCC2(CC1)OCCO2.Cc1cccc6c1.C5C4=O.S56 |
O=C(Nc1nc2ccc(Cl)cc2s1)C1CC2CCC1O2 | 1041686 | [O][=C][Branch2][Ring1][C][N][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][Branch1] | c14nc2ccc(Cl)cc2s1.C15CC2CCC1O2.O=C35.N34 |
CCC(NC(=O)c1ccc(C)n1C)c1ccc(Cl)cc1 | 1799368 | [C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14ccc(C)n1C.c15ccc(Cl)cc1.CCC35.C24=O.N23 |
CCN(Cc1ccccc1)C(=O)c1ccc(OC)c(F)c1 | 1075121 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2] | c16ccc3c(F)c1.c17ccccc1.N245.C26=O.CC4.C57.O3C |
COCC(C)NC(=O)NC(c1nnc2n1CCC2)C(C)C | 1198127 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Branch1][=N][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][Branch1][C][C][C] | c18nnc2n1CCC2.C78C(C)C.C5C6C.C34=O.CO5.N36.N47 |
COc1ccc(C(=O)NCc2ccc(F)cc2)cc1C | 321945 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][P][C] | c14ccc6cc1C.c17ccc(F)cc1.C36=O.CO4.N35.C57 |
CCCc1cc(C(=O)N(CCC)CC(F)(F)F)[nH]n1 | 892098 | [C][C][C][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][Branch1][C][F][Branch1][C][F][F][NH1][N][=Ring1][S] | c16cc5[nH]n1.C4C(F)(F)F.CCC6.C25=O.N234.C3CC |
CNC(=O)c1cccc(CCC(=O)NCC2CCC(C)(C)CC2)c1 | 1735457 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][Ring2] | C17CCC(C)(C)CC1.c16cccc8c1.C8CC4=O.C36=O.CN3.N45.C57 |
Cc1n[nH]cc1NC(=O)CCCNC(=O)c1ccsc1 | 695420 | [C][C][=N][NH1][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1] | Cc1n[nH]cc15.C2(=O)CCC4.c16ccsc1.C36=O.N25.N34 |
CC(=O)Nc1ccc(C(=O)Nc2ccccc2N2CCCCC2)cc1 | 1615276 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c15ccc8cc1.c16ccccc17.N17CCCCC1.CC3=O.C48=O.N35.N46 |
Cc1ncc(C(=O)NCCc2ccccc2)c(N)n1 | 1131658 | [C][C][=N][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=N][Ring2][Ring1][C] | Cc1ncc5c(N)n1.c16ccccc1.C35=O.C4C6.N34 |
CCCc1nnc(NC(=O)c2cccc(OCC(N)=O)c2)s1 | 1807335 | [C][C][C][C][=N][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][=C][Ring1][O][S][Ring2][Ring1][Ring1] | c17cccc5c1.c18nnc6s1.C4C(N)=O.CCC8.C37=O.N36.O45 |
Cc1cc(C)c2c(NC3CCN(S(C)(=O)=O)CC3)ncnc2n1 | 1453742 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Ring2][N][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][=N][C][=N][C][Ring1][P][=N][Ring2][Ring1][=Branch1] | Cc1cc(C)c2c5ncnc2n1.C16CCN4CC1.S4(C)(=O)=O.N56 |
Clc1ccc(C(N2CCOCC2)n2nnc3ccccc32)cc1 | 432046 | [Cl][C][=C][C][=C][Branch2][Ring1][=Branch2][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1] | n15nnc2ccccc21.Clc1ccc6cc1.N14CCOCC1.C456 |
COc1cc(-c2c(C)cn(C3CC3)c(=O)c2C#N)ccc1O | 1838142 | [C][O][C][=C][C][Branch2][Ring1][Branch2][C][C][Branch1][C][C][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][=Ring1][O][C][#N][=C][C][=C][Ring2][Ring1][Ring1][O] | c16c(C)cn5c(=O)c1C#N.c14cc6ccc1O.C15CC1.CO4 |
CCN(C)C(=O)c1ccc(S(=O)(=O)NC(C)C)cc1 | 990494 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][=N] | c16ccc(S5(=O)=O)cc1.N23C.C26=O.C4(C)C.CC3.N45 |
CC(C)CN1CC(C(=O)NCc2ccccc2)CC1=O | 407601 | [C][C][Branch1][C][C][C][N][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][=O] | N16CC5CC1=O.c17ccccc1.CC(C)C6.C35=O.N34.C47 |
CC(=O)N1CCc2nn(CC(=O)Nc3cccc(F)c3)c(=O)cc2C1 | 1500128 | [C][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1] | N14CCc2nn7c(=O)cc2C1.c16cccc(F)c1.C7C5=O.CC4=O.N56 |
CC(NC(=O)NC1CCCC1)C(=O)N1CCCCC1 | 629002 | [C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | N14CCCCC1.CC5C4=O.C16CCCC1.C23=O.N25.N36 |
O=C(Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1)c1ccco1 | 112942 | [O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][=C][Ring1][=C][C][=C][C][=C][O][Ring1][Branch1] | c14ccc(Cl)c5c1.N15CCCS1(=O)=O.c16ccco1.O=C36.N34 |
CC(NC(=O)c1ccccc1)C(=O)Nc1cccc2c1CCCC2 | 712854 | [C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1] | c16cccc2c1CCCC2.c17ccccc1.CC5C4=O.C37=O.N35.N46 |
NC(=O)c1nc(-c2ccccc2)c(-c2ccccc2)[nH]c1=O | 177362 | [N][C][=Branch1][C][=O][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring2][Ring1][C][=O] | c13nc4c5[nH]c1=O.c14ccccc1.c15ccccc1.NC3=O |
CC(C)c1ccccc1NC(=O)C1CC(=O)N(C2CCCC2)C1 | 139658 | [C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][O] | c16ccccc14.C15CC(=O)N7C1.C17CCCC1.CC6C.C35=O.N34 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.