SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(Nc1nc(-c2ccco2)cs1)c1cc(Cl)c[nH]1 | 627560 | [O][=C][Branch2][Ring1][C][N][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][S][Ring1][#Branch2][C][=C][C][Branch1][C][Cl][=C][NH1][Ring1][=Branch1] | c14nc6cs1.c15cc(Cl)c[nH]1.c16ccco1.O=C35.N34 |
COc1ccc(-c2nccn2-c2cccc(NC(C)=O)c2)cc1OC | 1008089 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][O][C] | c14ccc8cc15.c17cccc6c1.c18nccn17.C3(C)=O.CO4.N36.O5C |
CN(CCN1CCc2ccccc21)c1ccccc1N | 310879 | [C][N][Branch1][S][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N] | N14CCc2ccccc21.c15ccccc1N.CN35.C3C4 |
CN1CC(c2ccccc2)Oc2ccccc2C1=O | 1761192 | [C][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=O] | CN1CC3Oc2ccccc2C1=O.c13ccccc1 |
O=S(=O)(c1ccccc1)N1CCc2nocc2C1 | 1175110 | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=N][O][C][=C][Ring1][Branch1][C][Ring1][=Branch2] | O=S3(=O)c1ccccc1.N13CCc2nocc2C1 |
Cc1cc(C)c(NC(=O)OCc2ccccc2)c(C)c1 | 260793 | [C][C][=C][C][Branch1][C][C][=C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | Cc1cc(C)c6c(C)c1.c17ccccc1.C34=O.N46.O35.C57 |
CCCC1CCC(NC(=O)Cc2ccc(C)nc2)CC1 | 759618 | [C][C][C][C][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][C][Ring1][P] | C15CCC4CC1.c16ccc(C)nc1.C3(=O)C6.CCC5.N34 |
CC(C)NC(=O)CN1CCN(CC(=O)NCC2CCCO2)CC1 | 364562 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][S] | N16CCN7CC1.C19CCCO1.C3(=O)C6.C7C4=O.CC5C.N35.N48.C89 |
COc1ccnc(N2CCN(C(=O)Cc3cccc(F)c3)CC2)n1 | 636263 | [C][O][C][=C][C][=N][C][Branch2][Ring1][O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][S][=N][Ring2][Ring1][=Branch1] | c15ccnc6n1.N16CCN4CC1.c17cccc(F)c1.C4(=O)C7.CO5 |
COc1ccc(C2CCCN2C(=O)NCc2cnc(C)s2)cc1 | 1580653 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c15ccc8cc1.C18CCCN13.c17cnc(C)s1.C34=O.CO5.N46.C67 |
CC(C)(C)CC(=O)NCC(=O)Nc1cc(F)cc(F)c1 | 670932 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] | c15cc(F)cc(F)c1.CC(C)(C)CC2=O.C4C3=O.N24.N35 |
COc1ccc(-c2nc(COC(=O)C3CCCO3)no2)cc1 | 1210471 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][C][Branch1][=C][C][O][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][=N][O][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c16ccc9cc1.c19nc8no1.C17CCCO1.C47=O.CO6.C58.O45 |
O=C(NCc1ccco1)Nc1ccc(NC(=O)c2cc[nH]n2)cc1 | 605596 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][=C] | c17ccc8cc1.c1%10ccco1.c19cc[nH]n1.O=C34.C59=O.N36.C6%10.N47.N58 |
Cc1ccc2c(cnn2CCC(=O)NCC2CCC2)c1 | 1014850 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=N][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Ring2][=C][Ring2][Ring1][Ring1] | Cc1ccc2c(cnn25)c1.C5CC3=O.C16CCC1.N34.C46 |
COc1ccc(C(=O)N2CCN(C)CC2)nc1-c1ccc(F)cc1 | 317626 | [C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][N][=C][Ring1][#C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccc5nc16.N13CCN(C)CC1.c16ccc(F)cc1.C35=O.CO4 |
COc1cc(C)ccc1NS(=O)(=O)c1ccc2oc(=O)ccc2c1 | 762105 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][O][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][Ring1][O] | S4(=O)(=O)c1ccc2oc(=O)ccc2c1.c13cc(C)ccc15.CO3.N45 |
CN1CCC(Nc2nc(-c3ccncc3)nc3c2CCC3)C1=O | 1176475 | [C][N][C][C][C][Branch2][Ring1][=Branch2][N][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][C][C][Ring1][Branch1][C][Ring2][Ring1][Branch1][=O] | c14nc6nc2c1CCC2.CN1CCC5C1=O.c16ccncc1.N45 |
Cc1cc(C(=O)NC2CCc3nnc(C)n3C2)no1 | 1553881 | [C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][Ring1][#Branch2][=N][O][Ring2][Ring1][C] | C15CCc2nnc(C)n2C1.Cc1cc6no1.C46=O.N45 |
Cc1ccc(NC(=O)c2cc[nH]n2)cc1S(=O)(=O)N(C)C | 1558313 | [C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C] | Cc1ccc5cc1S4(=O)=O.c16cc[nH]n1.C36=O.N4(C)C.N35 |
COC(=O)c1csc2cc(-c3ccccn3)cnc12 | 1009404 | [C][O][C][=Branch1][C][=O][C][=C][S][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][N][=C][Ring1][#C][Ring1][N] | c15csc2cc6cnc12.c16ccccn1.C45=O.CO4 |
Cc1n[nH]c(C)c1NC(=O)c1cccc(Oc2ccncc2)c1 | 995811 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][=N] | Cc1n[nH]c(C)c16.c17cccc4c1.c15ccncc1.C37=O.N36.O45 |
O=C(NCCn1cccc1)N1CCC(OCc2ccccc2F)CC1 | 1409163 | [O][=C][Branch1][O][N][C][C][N][C][=C][C][=C][Ring1][Branch1][N][C][C][C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#C] | N14CCC6CC1.c19ccccc1F.n18cccc1.O=C34.C7C8.N37.O56.C59 |
CCN(CC)C(=O)c1c(-c2ccccc2)c[nH]c1C | 56511 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][NH1][C][=Ring1][O][C] | c16c7c[nH]c1C.c17ccccc1.N345.C36=O.CC4.C5C |
CCCNC(=O)Nc1cc(F)cc(S(N)(=O)=O)c1 | 1642812 | [C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][O] | c15cc(F)cc(S(N)(=O)=O)c1.CCC4.C23=O.N24.N35 |
CCOC(=O)c1cc(-c2cccc(Cl)c2)on1 | 1401385 | [C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][N][=Ring1][N] | c16cccc(Cl)c1.c15cc6on1.C35=O.CC4.O34 |
CC(OC(=O)c1ccc(S(C)(=O)=O)cc1)c1cc(F)ccc1F | 769514 | [C][C][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c14ccc(S(C)(=O)=O)cc1.c15cc(F)ccc1F.CC35.C24=O.O23 |
COCCCNC(=O)Cn1nc(C)n2c(cc3cc(C)ccc32)c1=O | 140309 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][N][C][=Branch1][#C][=C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][Ring1][#C][=O] | n17nc(C)n2c(cc3cc(C)ccc32)c1=O.C5CC6.C4(=O)C7.CO5.N46 |
Cc1ccc2cc(C(=O)NCC(=O)NC3CC3)[nH]c2c1 | 1062163 | [C][C][=C][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][NH1][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | Cc1ccc2cc8[nH]c2c1.C6C5=O.C48=O.C17CC1.N46.N57 |
N#Cc1cccc(C(=O)N2CCN(C(=O)CO)CC2)c1 | 1335148 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][Ring1][#Branch2][=C][Ring2][Ring1][C] | N#Cc1cccc5c1.N13CCN4CC1.C4(=O)CO.C35=O |
Cc1ccc(C(C)C)c(OC(C)C(=O)Nc2ccccc2C(N)=O)c1 | 610348 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch2][Ring1][Branch2][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][Branch2] | Cc1ccc8c5c1.c16ccccc17.C4(C)C3=O.C8(C)C.C7(N)=O.O45.N36 |
Cc1cnn(CCC(=O)NCc2ccc(OC3CCCC3)nc2)c1 | 1721855 | [C][C][C][=N][N][Branch2][Ring1][O][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][N][=C][Ring1][N][C][=Ring2][Ring1][#Branch1] | c19ccc5nc1.Cc1cnn8c1.C8CC4=O.C16CCCC1.N47.C79.O56 |
Cc1cccc(OCC(O)Cn2c(=N)n(C)c3ccccc32)c1 | 328444 | [C][C][=C][C][=C][C][Branch2][Ring1][O][O][C][C][Branch1][C][O][C][N][C][=Branch1][C][=N][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][Ring2][Ring1][=Branch1] | n16c(=N)n(C)c2ccccc21.Cc1cccc5c1.C4C(O)C6.O45 |
COc1cccc(-c2nc(C(=O)Nc3ncccn3)cs2)c1OC | 412646 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=N][C][Branch1][=C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][S][Ring1][=C][=C][Ring2][Ring1][Ring2][O][C] | c15cccc9c16.c19nc8cs1.c17ncccn1.C48=O.CO5.N47.O6C |
Cn1ccc2cc(C(=O)NCC(F)(F)F)ccc21 | 1098786 | [C][N][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][=C][Ring1][P] | Cn1ccc2cc5ccc21.C4C(F)(F)F.C35=O.N34 |
CCc1ncc(C(=O)NCCc2ccccc2OC(F)(F)F)cn1 | 1402740 | [C][C][C][=N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring2][Ring1][=Branch1] | c17ncc6cn1.c18ccccc14.O4C(F)(F)F.C36=O.C5C8.CC7.N35 |
CC(=O)Nc1ccc(CC(=O)NCCCN2CCCCCC2=O)cc1 | 249422 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][C][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][Branch1] | N17CCCCCC1=O.c16ccc8cc1.C8C4=O.C5CC7.CC3=O.N36.N45 |
COCCN(C(=O)c1csc(-c2ccc(C)cc2)n1)C1CC1 | 1820230 | [C][O][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][S][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][Ring1][N][C][C][C][Ring1][Ring1] | c18ccc(C)cc1.c17csc8n1.C4C5.N356.C37=O.C16CC1.CO4 |
CC(O)CCN(C)C(=O)Nc1cccc(CC(F)(F)F)c1 | 1727179 | [C][C][Branch1][C][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O] | c15cccc6c1.CC(O)CC4.C6C(F)(F)F.N24C.C23=O.N35 |
CSc1cc(C(=O)NCC(=O)N(C)C)ccn1 | 1755506 | [C][S][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=N][Ring1][#C] | c16cc5ccn1.C4C3=O.C25=O.N3(C)C.CS6.N24 |
CC1(C)CN(C(=O)C2(c3ccc(Cl)cc3)CCOCC2)CCO1 | 1578629 | [C][C][Branch1][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][O][C][C][Ring1][=N][C][C][O][Ring2][Ring1][=Branch1] | CC1(C)CN4CCO1.C156CCOCC1.c16ccc(Cl)cc1.C45=O |
COc1ccc(C(=O)Cn2nc(-c3ccco3)ccc2=O)cc1OC | 523284 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][Ring1][O][=O][C][=C][Ring2][Ring1][Branch1][O][C] | c14ccc6cc15.n17nc8ccc1=O.c18ccco1.C6(=O)C7.CO4.O5C |
CCc1ccc(CN(C)C(=O)Nc2cc3[nH]cnc3c(C)c2C)nc1 | 1506206 | [C][C][C][=C][C][=C][Branch2][Ring1][N][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][NH1][C][=N][C][=Ring1][Branch1][C][Branch1][C][C][=C][Ring1][#Branch2][C][N][=C][Ring2][Ring1][#Branch1] | c17cc2[nH]cnc2c(C)c1C.c19ccc8nc1.N46C.C45=O.CC9.C68.N57 |
Cc1onc(-c2ccc3c(c2)NC(=O)C(C)O3)c1CO | 1087384 | [C][C][O][N][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][Ring1][=Branch2][C][=Ring1][P][C][O] | c15ccc2c(c1)NC(=O)C(C)O2.Cc1onc5c14.C4O |
CC(=O)Nc1cccc(C(C)NC(=O)C2CCOC2)c1 | 1660277 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][P][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][O][C][Ring1][Branch1][=C][Ring1][S] | c16cccc8c1.C17CCOC1.CC3=O.C58C.C47=O.N36.N45 |
O=C(c1ccccc1F)N1CCN(C2CC2)CC1c1ccccc1 | 1398133 | [O][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13CCN4CC16.c15ccccc1F.c16ccccc1.O=C35.C14CC1 |
CCC(C)NC(=O)c1ccc(NC(=O)NCC(C)C)c(C)c1 | 1687837 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][#C] | c18ccc7c(C)c1.CCC5C.C6C(C)C.C28=O.C34=O.N25.N37.N46 |
CC(=O)Nc1ccc(OS(=O)(=O)N(C)C2CCCCC2)cc1 | 408737 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c15ccc4cc1.O4S(=O)(=O)N6C.C16CCCCC1.CC3=O.N35 |
CCNC(=O)c1cccc(CNC(=O)N(CC)CC)c1 | 626970 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][C][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=C][Ring1][#C] | c19cccc%10c1.C29=O.C34=O.N478.CC5.N25.C6%10.N36.C7C.C8C |
CC(=O)Nc1ccc(C(=O)CN2CCC(=O)CC2)cc1 | 1067202 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][C][N][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][=C][Ring1][S] | c15ccc6cc1.N14CCC(=O)CC1.C6(=O)C4.CC3=O.N35 |
CNC(=O)c1cccc(OCc2ccccc2F)c1 | 518636 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring1][#C] | c16cccc5c1.c17ccccc1F.C36=O.CN3.O45.C47 |
Cc1nccc(-c2cccc(NC(=O)c3ccc(F)cc3F)c2)n1 | 423347 | [C][C][=N][C][=C][C][Branch2][Ring1][=N][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring1][P][=N][Ring2][Ring1][#Branch1] | c16ccc(F)cc1F.Cc1nccc7n1.c17cccc5c1.C46=O.N45 |
Cc1ccsc1C(=O)N1CC2CC1(C(=O)NCC1CC1)C2 | 1517695 | [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][Ring1][O] | N13CC2CC16C2.Cc1ccsc17.C37=O.C46=O.C18CC1.N45.C58 |
CCCN1C(=O)Cc2ccccc2C1C(=O)NCc1ccc(C)cc1 | 868709 | [C][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | N15C(=O)Cc2ccccc2C1C3=O.c16ccc(C)cc1.CCC5.N34.C46 |
Cc1ccc(SCC(=O)N2CCCC(O)C2)cc1 | 458221 | [C][C][=C][C][=C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][Ring1][#Branch1][C][=C][Ring1][P] | Cc1ccc5cc1.N13CCCC(O)C1.C4C3=O.S45 |
COCCN1CCN(C(=O)NC2CCC(C)CC2)CC1=O | 1425796 | [C][O][C][C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][S][=O] | N17CCN3CC1=O.C16CCC(C)CC1.C5C7.C34=O.CO5.N46 |
Cc1ccc(CNC(=O)C2CC(=O)OC23CCCC3)c(C)c1 | 37518 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C][C][Ring1][Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | C16CC(=O)OC12CCCC2.Cc1ccc7c(C)c1.C46=O.C57.N45 |
Cc1ccc(C(C)NC(=O)Nc2ccn(-c3ncccc3Cl)n2)o1 | 1362532 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][N][=Ring1][N][O][Ring2][Ring1][#Branch1] | c19ncccc1Cl.Cc1ccc8o1.c17ccn9n1.C68C.C45=O.N46.N57 |
COC(=O)C(C)n1c(-c2ccncc2)nc2c(N)cccc21 | 474088 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][Ring1][S] | n14c5nc2c(N)cccc21.c15ccncc1.C3(=O)C4C.CO3 |
CC(NC(N)=O)C(=O)Nc1cccc(OCC(F)(F)F)c1 | 621591 | [C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N] | c17cccc5c1.CC6C3=O.C4C(F)(F)F.C2(N)=O.N26.N37.O45 |
COC(=O)CNc1ccc(NC(=O)C2CCCO2)cc1C(F)(F)F | 852578 | [C][O][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=C][C][Branch1][C][F][Branch1][C][F][F] | c16ccc7cc19.C18CCCO1.C3(=O)C5.C9(F)(F)F.C48=O.CO3.N56.N47 |
COc1ccc(O)c(C(=O)Nn2c(C)nc3ccccc3c2=O)c1 | 5527 | [C][O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][=C][Ring2][Ring1][=Branch1] | C5(=O)Nn1c(C)nc2ccccc2c1=O.c14ccc(O)c5c1.CO4 |
CCCSc1ccccc1C(=O)Nc1nnc(C)s1 | 1775758 | [C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1] | c16ccccc15.c14nnc(C)s1.CCC3.C25=O.S36.N24 |
CCOCC(=O)NC(C)c1ccc(C(F)(F)F)cc1 | 960014 | [C][C][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c16ccc7cc1.C4C2=O.C7(F)(F)F.C56C.CC3.O34.N25 |
O=C(NCC1CCN(c2ccc(F)c(F)c2)C1)N1CCOCC1 | 1687739 | [O][=C][Branch2][Ring1][#Branch2][N][C][C][C][C][N][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][=N][N][C][C][O][C][C][Ring1][=Branch1] | c16ccc(F)c(F)c1.C17CCN6C1.N14CCOCC1.O=C34.N35.C57 |
CCC(COC)NC(=O)c1csc(-c2ccc(C)o2)n1 | 1894242 | [C][C][C][Branch1][Ring2][C][O][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=N][Ring1][O] | c16csc7n1.c17ccc(C)o1.CCC5C4.C36=O.O4C.N35 |
O=C(NCC1(c2ccc(F)cc2)CCCCC1)c1n[nH]c(=O)[nH]1 | 894605 | [O][=C][Branch2][Ring1][Branch2][N][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][=N][C][=N][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1] | C167CCCCC1.c17ccc(F)cc1.c15n[nH]c(=O)[nH]1.O=C35.N34.C46 |
COc1ccc(OC)c(N2CCN(CC(N)=O)C2=O)c1 | 686363 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][P][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][Ring1][=Branch2][=O][=C][Ring2][Ring1][C] | c13ccc4c6c1.N16CCN5C1=O.C5C(N)=O.CO3.O4C |
CCc1nc(CC(=O)N=c2[nH]ccn2Cc2ccccc2)cs1 | 757147 | [C][C][C][=N][C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][=C][NH1][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring2][Ring1][Branch1] | C5C(=O)N=c1[nH]ccn13.c14nc5cs1.c16ccccc1.CC4.C36 |
COCC(C)NC(=O)NCC(=O)N1CCc2ccccc2C1 | 1003881 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | N15CCc2ccccc2C1.C6C7C.C8C5=O.C34=O.CO6.N37.N48 |
CC(NC(=O)c1cc(NC(=O)C2CC2)n(C)n1)c1ccncc1 | 617227 | [C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][Branch1][C][C][N][=Ring1][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | c17cc6n(C)n1.c19ccncc1.CC59.C37=O.C48=O.C18CC1.N35.N46 |
NC(=O)Cc1csc(NC(=O)c2c(F)cccc2F)n1 | 1717673 | [N][C][=Branch1][C][=O][C][C][=C][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=N][Ring1][S] | c15c(F)cccc1F.c16csc4n1.NC(=O)C6.C35=O.N34 |
Cc1nc2cc(NC(=O)C(NC(=O)c3ccco3)C(C)C)ccc2o1 | 408086 | [C][C][=N][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][Branch1][O][Ring2][Ring1][Branch2] | Cc1nc2cc7ccc2o1.C4(=O)C6C(C)C.c18ccco1.C58=O.N47.N56 |
CCOc1ccc(-c2csc3ncn(CC)c(=O)c23)cc1 | 8662 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][S][C][N][=C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][Ring1][N][=Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c17csc2ncn6c(=O)c12.c15ccc7cc1.CC4.O45.C6C |
O=C(CCNc1ncnc2ccccc12)N1CCCC1 | 557649 | [O][=C][Branch2][Ring1][C][C][C][N][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1] | c15ncnc2ccccc12.O=C3CC4.N13CCCC1.N45 |
Cc1cc(NC(=O)NCCN2CCOCC2)n(-c2ccccc2)n1 | 1338526 | [C][C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][#Branch1] | Cc1cc7n8n1.N16CCOCC1.c18ccccc1.C34=O.C5C6.N37.N45 |
COc1ccc(C)cc1NC(=O)CNC(=O)CCc1cccnc1 | 361248 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14ccc(C)cc16.c17cccnc1.C3(=O)CC7.C2(=O)C5.CO4.N26.N35 |
Cc1occc1C(=O)NCc1ccccc1COC(C)C | 416709 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][Branch1][C][C][C] | c17ccccc18.Cc1occc16.C26=O.C4(C)C.N25.C57.C38.O34 |
CCn1ccc2ccc(NC(=O)NC(C)c3nc(C)cs3)cc21 | 1708401 | [C][C][N][C][=C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | n18ccc2ccc7cc21.c19nc(C)cs1.C45=O.C69C.CC8.N47.N56 |
COc1ccc(F)c(NC(=O)COc2ccc(C#N)cc2OC)c1 | 1306185 | [C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][O][C][=C][Ring2][Ring1][=Branch1] | c16ccc(C#N)cc17.c15ccc(F)c8c1.C3(=O)C4.CO5.N38.O46.O7C |
COc1ccccc1OCC#CCNC(=O)c1cnccn1 | 1393341 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][#C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1] | c14ccccc15.c17cnccn1.C3C#CC6.C27=O.CO4.O35.N26 |
COC(=O)CCC(F)(F)C(F)(F)Br | 857402 | [C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][Br] | C1(=O)CCC(F)(F)C(F)(F)Br.CO1 |
CCCC(C)NC(=O)C1CCN(S(=O)(=O)c2ccn(C)c2)CC1 | 241409 | [C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][Ring1][#C] | S5(=O)(=O)c1ccn(C)c1.C16CCN5CC1.CCCC4C.C36=O.N34 |
Cc1ccc(NC(=O)C2CN(S(=O)(=O)C3CC3)C2)cc1 | 964687 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][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][Ring2][Ring1][Ring1] | Cc1ccc6cc1.S5(=O)(=O)C1CC1.C17CN5C1.C47=O.N46 |
COCCCn1ccc(NC(=O)NC(C)c2nc(C)cs2)n1 | 1159123 | [C][O][C][C][C][N][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][=N][Ring1][P] | n18ccc7n1.c19nc(C)cs1.C5CC8.C34=O.C69C.CO5.N37.N46 |
O=C(NCC1(O)CCOCC1)c1ccccc1Br | 1148174 | [O][=C][Branch1][=C][N][C][C][Branch1][C][O][C][C][O][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | C15(O)CCOCC1.c14ccccc1Br.O=C24.N23.C35 |
COc1ccc(NC(=O)CN(C)S(C)(=O)=O)c(Cl)c1 | 895447 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][C][Cl][=C][Ring1][P] | c13ccc6c(Cl)c1.C2(=O)C4.S5(C)(=O)=O.N45C.CO3.N26 |
O=C1CCCN1CCc1nc(-c2ccncc2)nn1CC(F)(F)F | 1506184 | [O][=C][C][C][C][N][Ring1][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][C][Branch1][C][F][Branch1][C][F][F] | c15nc6nn13.O=C1CCCN14.c16ccncc1.C3C(F)(F)F.C4C5 |
Cc1[nH]nc(C(N)=O)c1NC(=O)c1cc(C)n(-c2ccccc2)n1 | 993323 | [C][C][NH1][N][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][N] | Cc1[nH]nc5c14.c16cc(C)n7n1.c17ccccc1.C5(N)=O.C36=O.N34 |
Cc1ccc2ncc(C(=O)Nc3ccon3)c(=O)n2c1 | 199943 | [C][C][C][=C][C][=N][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][=C][O][N][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#C][C][=Ring2][Ring1][Ring1] | Cc1ccc2ncc6c(=O)n2c1.c15ccon1.C46=O.N45 |
NC(=O)c1ccccc1OCC(=O)NCc1cccc(Cl)c1 | 72020 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c16ccccc14.c17cccc(Cl)c1.C3C2=O.NC6=O.O34.N25.C57 |
CC(CO)NS(=O)(=O)c1ccc2c(c1)CC(=O)N2C | 313532 | [C][C][Branch1][Ring1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C] | S4(=O)(=O)c1ccc2c(c1)CC(=O)N2C.CC3CO.N34 |
O=C(NCc1cccs1)C1(c2cc(-c3cccs3)on2)CC1 | 776037 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][P][C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][N][=Ring1][#Branch2][C][C][Ring1][=N] | c19cc8on1.c17cccs1.c18cccs1.C169CC1.O=C46.N45.C57 |
CCn1c(SCc2ccccc2)nnc1-c1nonc1NC(C)=O | 177002 | [C][C][N][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][=N][C][=N][O][N][=C][Ring1][Branch1][N][C][Branch1][C][C][=O] | n16c8nnc19.c17ccccc1.c19nonc15.C3(C)=O.CC6.S48.C47.N35 |
CC1=C(C(=O)OC(C)C)C(c2cnn(C)c2C)n2ncnc2N1 | 293159 | [C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][N][N][=C][N][=C][Ring1][Branch1][N][Ring2][Ring1][=Branch1] | CC1=C(C3=O)C(c2cnn(C)c2C)n2ncnc2N1.C4(C)C.O34 |
Cc1cc2c(NCc3ccco3)nc(-c3cccnc3)nc2s1 | 1014986 | [C][C][=C][C][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][Ring1][S][Ring2][Ring1][=Branch1] | Cc1cc2c5nc7nc2s1.c17cccnc1.c16ccco1.N45.C46 |
COC(=O)C(Cc1ccccc1)NC(=O)Cn1ccc2ccccc21 | 1771246 | [C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | n16ccc2ccccc21.C3(=O)C5C7.c17ccccc1.C4(=O)C6.CO3.N45 |
COc1ccc(CN(C)C(=O)NCc2cnn(C)c2)c(OC)c1 | 1667883 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c15ccc9c6c1.c1%10cnn(C)c1.N37C.C34=O.CO5.C79.N48.C8%10.O6C |
Cc1nn(C)c2ncc(C(=O)N(C)Cc3ccsc3)cc12 | 441529 | [C][C][=N][N][Branch1][C][C][C][=N][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][Ring2][Ring1][Ring2][Ring1][S] | Cc1nn(C)c2ncc6cc12.c17ccsc1.C46=O.N45C.C57 |
O=C(NCC(=O)N1CCCC(C(F)(F)F)C1)c1ccsc1 | 888172 | [O][=C][Branch2][Ring1][=Branch2][N][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][C][C][=C][S][C][=Ring1][Branch1] | N13CCCC6C1.c15ccsc1.C4C3=O.C6(F)(F)F.O=C25.N24 |
COc1ccc2c(c1)nc(C)c(=O)n2CC(C)C#N | 1710105 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][Branch1][C][C][C][#N] | c13ccc2c(c1)nc(C)c(=O)n24.C4C(C)C#N.CO3 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.