ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL1370428 | O=C(Nc1ccc2c(c1)CCC2)c1cnn2c1NC(c1ccco1)CC2C(F)(F)F | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][C][=N][N][C][=Ring1][Branch1][N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][O][C][Branch1][C][F][Branch1][C][F][F] | c15cnn2c1NC6CC2C(F)(F)F.c14ccc2c(c1)CCC2.c16ccco1.O=C35.N34 |
CHEMBL1370519 | COc1ccc(N(C)C(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][O][N][=C][Ring1][=Branch2][Ring1][Branch1][C][C][Ring2][Ring1][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=C] | S8(=O)(=O)c1cccc2nonc12.c16ccc9c7c1.C1%10CCN8CC1.N59C.C5%10=O.CO6.O7C |
CHEMBL1370520 | Cc1c2c(nc3ccccc13)CC(C)(C)CC2=O | [C][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C][=O] | Cc1c2c(nc3ccccc13)CC(C)(C)CC2=O |
CHEMBL1370973 | CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1CC1CCCO1 | [C][S][C][=N][N][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][N][Ring2][Ring1][Ring2][C][C][C][C][C][O][Ring1][Branch1] | c18ccc(S4(=O)=O)cc1.c17nnc8n15.N14CCOCC1.C16CCCO1.CS7.C56 |
CHEMBL4943092 | CCOC1CC2(CCN(Cc3cc(Cl)c(OC)cc3Cl)C2)C1 | [C][C][O][C][C][C][Branch2][Ring1][O][C][C][N][Branch2][Ring1][C][C][C][=C][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][Cl][C][Ring1][S][C][Ring2][Ring1][Ring1] | C15CC2(CCN7C2)C1.c18cc(Cl)c6cc1Cl.CC4.O45.C78.O6C |
CHEMBL4943093 | C[C@H]1CCCCN1C(=O)COc1ccccc1-c1nnco1 | [C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][O][Ring1][Branch1] | CC1CCCCN12.c14ccccc15.c15nnco1.C2(=O)C3.O34 |
CHEMBL4943094 | N#CC1CCC(N2CCCC(c3n[nH]c(-c4ccccc4)n3)C2)C1 | [N][#C][C][C][C][C][Branch2][Ring1][=N][N][C][C][C][C][Branch2][Ring1][C][C][=N][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][Ring1][P][C][Ring2][Ring1][=Branch1] | N#CC1CCC5C1.N15CCCC6C1.c16n[nH]c7n1.c17ccccc1 |
CHEMBL1370974 | CCC(C)n1c(-c2ccco2)nc2nc3ccccc3nc21 | [C][C][C][Branch1][C][C][N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][Ring2][Ring1][C] | n14c5nc2nc3ccccc3nc21.c15ccco1.CCC4C |
CHEMBL1370976 | O=C(OCc1cc(=O)n2c(n1)sc1ccccc12)c1ccc2c(=O)n3c(nc2c1)CCC3 | [O][=C][Branch2][Ring1][O][O][C][C][=C][C][=Branch1][C][=O][N][C][=Branch1][Ring2][=N][Ring1][#Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=Branch1][C][=O][N][C][=Branch1][Branch2][=N][C][Ring1][#Branch1][=C][Ring1][O][C][C][C][Ring1][Branch2] | c17cc(=O)n2c(n1)sc1ccccc12.c16ccc2c(=O)n3c(nc2c1)CCC3.O=C46.O45.C57 |
CHEMBL1370977 | Cc1cc(N2CCN(C)CC2)ccc1NC(=O)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2 | [C][C][=C][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2] | c18c2c(nc3ccccc13)CCN5C2.Cc1cc6ccc17.N16CCN(C)CC1.c19ccccc1.C48=O.N47.C59 |
CHEMBL1370978 | CCC1(c2ccc(Cl)cc2)N=C(S)N(c2ccc(C)cc2)N1 | [C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Branch1][C][S][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Ring2] | C134N=C(S)N(c2ccc(C)cc2)N1.c14ccc(Cl)cc1.CC3 |
CHEMBL1370979 | COC(=O)NC1C=CCCC1C(C)=O | [C][O][C][=Branch1][C][=O][N][C][C][=C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][=O] | C14C=CCCC15.C23=O.C5(C)=O.CO2.N34 |
CHEMBL1364941 | CCCCN(CC)CCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O | [C][C][C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][N][C][=N][C][S][C][Branch1][C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=Ring1][S][C][Ring2][Ring1][Ring2][=O] | n1%10cnc2sc(C)c(S9(=O)=O)c2c1=O.N19CCC(C)CC1.CCCC5.C4(=O)C%10.N567.C7C8.C6C.N48 |
CHEMBL1364942 | Cc1ccc(N2CC(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1C | [C][C][=C][C][=C][Branch2][Ring2][O][N][C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][C][Ring2][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][=C][C] | c18ccc(S6(=O)=O)cc1.Cc1ccc9cc1C.N19CC7CC1=O.N16CCOCC1.C58=O.N57 |
CHEMBL4943226 | C[C@H](NC(=O)c1cccc(N(C)C)c1)C(N)=O | [C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][C][Branch1][C][N][=O] | c15cccc4c1.CC3C(N)=O.C25=O.N4(C)C.N23 |
CHEMBL4943227 | CCCS(=O)(=O)N1CCC(F)(c2nc(-c3ccncc3)no2)CC1 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][F][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][C][Ring2][Ring1][C] | N14CCC5(F)CC1.CCCS4(=O)=O.c15nc6no1.c16ccncc1 |
CHEMBL4943228 | CC(C)(C)OC(=O)N1C2CCC1CC(CC(=O)NC1CCCC1)C2 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][Ring1][S] | N14C2CCC1CC8C2.C17CCCC1.CC6(C)C.C8C5=O.C34=O.O36.N57 |
CHEMBL4943229 | C[C@]1(O)CCCN(c2cncc(OCC3CCCC3)n2)C1 | [C][C@][Branch1][C][O][C][C][C][N][Branch2][Ring1][Ring2][C][=C][N][=C][C][Branch1][#Branch2][O][C][C][C][C][C][C][Ring1][Branch1][=N][Ring1][=N][C][Ring2][Ring1][Ring2] | CC1(O)CCCN6C1.c16cncc5n1.C17CCCC1.O45.C47 |
CHEMBL4943230 | O=C(COc1ccccc1Cl)Nc1ccc(C2(c3ccc(NC(=O)COc4ccccc4Cl)cc3)c3ccccc3-c3ccccc32)cc1 | [O][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][=C][C][=C][Branch2][Branch1][Ring1][C][Branch2][Ring1][N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=... | c1%11ccc(C2(c3ccc%12cc3)c3ccccc3-c3ccccc32)cc1.c19ccccc1Cl.c1%10ccccc1Cl.O=C5C7.C6(=O)C8.O79.N5%11.N6%12.O8%10 |
CHEMBL4943231 | CCC1=C(c2ccc(C)cc2)S(=O)(=O)N=C1N1CCC(C(=O)N[C@@H](C)CC)CC1 | [C][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][Ring1][=C][N][C][C][C][Branch1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][C][Ring1][=N] | CCC1=C(c2ccc(C)cc2)S(=O)(=O)N=C1N1CCC5CC1.C4(C)CC.C35=O.N34 |
CHEMBL4943232 | CCCCN1CCN([C@@H](C(=O)NCc2ccccn2)c2ccccc2)C(=O)C1=O | [C][C][C][C][N][C][C][N][Branch2][Ring1][#Branch2][C@@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][Branch2][=O] | N15CCN6C(=O)C1=O.c17ccccn1.c18ccccc1.C68C3=O.CCCC5.N34.C47 |
CHEMBL1364944 | O=C(Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)c1ccc(F)cc1 | [O][=C][Branch2][Ring1][N][N][C][=C][C][=C][C][Branch1][P][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][=C][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17nc2cc(Cl)ccc2o1.c15cccc7c1.c16ccc(F)cc1.O=C46.N45 |
CHEMBL1364945 | COCCN1CC(=O)N(c2cccc(C)c2C)C(c2ccc(Cl)cc2)C1=O | [C][O][C][C][N][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][=Branch1][=O] | N14CC(=O)N5C6C1=O.c15cccc(C)c1C.c16ccc(Cl)cc1.C3C4.CO3 |
CHEMBL1364946 | O=C(NCCN1CCN(Cc2ccccc2)CC1)C1CC(=O)N(C2CCCC2)C1 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][O] | N15CCN6CC1.C17CC(=O)N9C1.c18ccccc1.C19CCCC1.O=C37.C4C5.N34.C68 |
CHEMBL1364947 | CCOc1cc(C#N)c(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)cc1OCC | [C][C][O][C][=C][C][Branch1][Ring1][C][#N][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][S][C][=C][Ring2][Ring1][O][O][C][C] | c1%12ccc8c(S%10(=O)=O)c1.c17cc(C#N)c%11cc19.N1%10CCCC1.C4%12=O.CC5.O57.N4%11.O8C.O69.C6C |
CHEMBL4943294 | O=C(OCc1nc(C2CC2)cs1)C1=CCCCCC1 | [O][=C][Branch1][P][O][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][S][Ring1][Branch2][C][=C][C][C][C][C][C][Ring1][#Branch1] | O=C3C1=CCCCCC1.c15nc6cs1.C16CC1.O34.C45 |
CHEMBL4943296 | Cc1cccc(N2CCN(C(=O)c3cnn4c(C(F)(F)F)cc(-c5cccs5)nc34)C[C@@H]2C)c1 | [C][C][=C][C][=C][C][Branch2][Branch1][Ring1][N][C][C][N][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][C][C][=N][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=Ring2][Ring1][C][Ring1][#C][C][C@@H1][Ring2][Ring1][#Branch2][C][=C][Ring2][Rin... | c18cnn2c9cc%10nc12.N17CCN6CC1C.Cc1cccc7c1.c1%10cccs1.C9(F)(F)F.C68=O |
CHEMBL4943298 | Cc1cc(NC(=O)NCC(C2CC2)C2CC2)n(Cc2ccccn2)n1 | [C][C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=Ring2][Ring1][Branch2] | Cc1cc6n7n1.c18ccccn1.C5C9%10.C34=O.C19CC1.C1%10CC1.N36.N45.C78 |
CHEMBL4943299 | CCc1nc(N2C[C@H]3CC[C@@H](C2)N(Cc2c(C)noc2C)C3=O)no1 | [C][C][C][=N][C][Branch2][Ring1][#C][N][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Branch1][=N][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][Ring1][#C][=O][=N][O][Ring2][Ring1][#Branch1] | N14CC2CCC(C1)N5C2=O.c17c(C)noc1C.c16nc4no1.CC6.C57 |
CHEMBL4943300 | COc1nc2c(cc1CNC(=O)c1occc1C)C(=O)N(C1CCCC1)C2 | [C][O][C][=N][C][=C][Branch2][Ring1][Ring1][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][#Branch1] | c14nc2c(cc17)C(=O)N8C2.c16occc1C.C18CCCC1.C36=O.CO4.C57.N35 |
CHEMBL4943301 | NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1S(=O)(=O)Cc1ccccc1 | [N][C][=Branch1][C][=O][C@@H1][C][C@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C16CC3CN15.c14ccccc1.c17ccccc1.S5(=O)(=O)C7.NC6=O.O34 |
CHEMBL4943302 | CCOC1CC(NC(=O)c2ccc3sccc3c2)(C(=O)O)C1(C)C | [C][C][O][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][S][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring2][Ring1][Ring1][Branch1][C][C][C] | c19ccc2sccc2c1.C16CC78C1(C)C.C49=O.C8(=O)O.CC5.O56.N47 |
CHEMBL4943303 | OC[C@@H]1C[C@H](O)CN1Cc1nc2c(F)cccc2[nH]1 | [O][C][C@@H1][C][C@H1][Branch1][C][O][C][N][Ring1][=Branch1][C][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] | c15nc2c(F)cccc2[nH]1.C14CC(O)CN13.OC4.C35 |
CHEMBL4943304 | O=C(OCc1noc(C2CC2)n1)c1ccccc1CN1CCOCC1 | [O][=C][Branch1][P][O][C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][O][C][C][Ring1][=Branch1] | c16ccccc18.c17noc9n1.N15CCOCC1.O=C36.C19CC1.O34.C47.C58 |
CHEMBL4943305 | CCOc1ccccc1N1CCN(c2nc(=O)c3cn[nH]c3[nH]2)CC1 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][P][C][=N][C][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][NH1][Ring1][#Branch2][C][C][Ring1][S] | c16nc(=O)c2cn[nH]c2[nH]1.c15ccccc17.N17CCN6CC1.CC4.O45 |
CHEMBL1364948 | COc1ccc(S(=O)(=O)NC(C)C(=O)O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][#C] | c12ccc(S4(=O)=O)cc1.C3(C)C(=O)O.CO2.N34 |
CHEMBL1366389 | O=C1CCC[C@@H]2Cc3[nH]c4c(Cl)ccc(Cl)c4c3[C@@H]3CCN1[C@H]23 | [O][=C][C][C][C][C@@H1][C][C][NH1][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Ring1][O][C@@H1][C][C][N][Ring2][Ring1][Branch1][C@H1][Ring2][Ring1][C][Ring1][Branch1] | O=C1CCCC2Cc3[nH]c4c(Cl)ccc(Cl)c4c3C3CCN1C23 |
CHEMBL1366390 | COc1ccc(N(Cc2c(C(F)(F)F)nn(C)c2Cl)S(=O)(=O)c2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][N][Branch2][Ring1][#Branch1][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Branch1][C][C][C][=Ring1][#Branch2][Cl][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][N] | S5(=O)(=O)c1ccccc1.c18c7nn(C)c1Cl.c13ccc6cc1.C7(F)(F)F.N456.CO3.C48 |
CHEMBL1366515 | Cc1nc(C)c(C(=O)N2CCCC(C(=O)c3ccc(Cl)cc3C)C2)s1 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][S][S][Ring2][Ring1][Branch2] | c17ccc(Cl)cc1C.Cc1nc(C)c5s1.N14CCCC6C1.C45=O.C67=O |
CHEMBL1366516 | CC(C)N1CCC2(CC1)C(C#N)=C(N)NC(S)=C2C#N | [C][C][Branch1][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][N][C][Branch1][C][S][=C][Ring1][N][C][#N] | N13CCC2(CC1)C(C#N)=C(N)NC(S)=C2C#N.CC3C |
CHEMBL1366518 | Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3cccnc3Cl)cc2)CC1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl][C][=C][Ring1][S][C][C][Ring2][Ring1][=Branch1] | Cc1ccccc18.N14CCN6CC1.c16ccc7cc1.c19cccnc1Cl.C48=O.C59=O.N57 |
CHEMBL1366519 | CCN(C(=O)CSc1nnnn1C)C1CCS(=O)(=O)C1 | [C][C][N][Branch1][#C][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] | C15CCS(=O)(=O)C1.c16nnnn1C.C2(=O)C4.N235.CC3.S46 |
CHEMBL1366520 | Cc1cnc(NC(=O)/C=C/c2ccc(Br)o2)s1 | [C][C][=C][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1][S][Ring1][S] | C=5c1ccc(Br)o1.Cc1cnc4s1.C3(=O)C=5.N34 |
CHEMBL1367842 | Cc1ccc(N2Cc3ccccc3OC(C)C2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C][Ring1][N][=O][C][=C][Ring2][Ring1][Ring1] | N14Cc2ccccc2OC(C)C1=O.Cc1ccc4cc1 |
CHEMBL1367844 | CC(C)N(Cc1cnn(C)c1)Cc1nc(COc2ccccc2)no1 | [C][C][Branch1][C][C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][=N][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][=N] | c1%10cnn(C)c1.c18nc9no1.c14ccccc1.CC5C.N567.C6%10.C78.C39.O34 |
CHEMBL1367977 | Cc1ccccc1C(C(=O)NCc1ccco1)N(CC1CCCO1)C(=O)Cn1nnc2ccccc21 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | n18nnc2ccccc21.Cc1ccccc1%11.C5%11C3=O.c1%10ccco1.C19CCCO1.C4(=O)C8.N457.N36.C6%10.C79 |
CHEMBL4943520 | O=C(NC[C@H]1CC(=O)N(C2CC2)C1)c1cccc2ccnn12 | [O][=C][Branch2][Ring1][Ring2][N][C][C@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][=C][C][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][Branch1] | c15cccc2ccnn12.C16CC(=O)N7C1.O=C35.C17CC1.N34.C46 |
CHEMBL1367979 | COc1ccc(O)c(CN2CCN(C/C=C/c3ccccc3)CC2)c1 | [C][O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][C][N][C][C][N][Branch1][N][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][#Branch1] | c14ccc(O)c8c1.N15CCN6CC1.C=7c1ccccc1.C6C=7.CO4.C58 |
CHEMBL1367980 | CCOC(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][O] | c15ccc9c%10c1.c1%13ccc%11cc1.C1%12CCN7CC1.C4%13=O.C6%12=O.C75=O.CC8.O48.N6%11.O9C.O%10C |
CHEMBL1369626 | C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1 | [C][C@@H1][C][N][Branch1][#Branch1][C@H1][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring2][O][C@H1][Ring2][Ring1][#C][C][N][Branch1][C][C][S]... | CC1CN%10C(=O)c2cc8ccc2OC1%11.S7(=O)(=O)c1cccs1.c19ccc%12cc1.C%10(C)CO.C%12(F)(F)F.C45=O.N67C.N48.N59.C6%11 |
CHEMBL1369627 | O=C(Nc1ccc(Br)cc1F)C1CCCO1 | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][C][C][C][C][O][Ring1][Branch1] | c13ccc(Br)cc1F.C14CCCO1.O=C24.N23 |
CHEMBL4943608 | O=C(c1nncc2ccccc12)N1CC[C@H](O)CC12CCC2 | [O][=C][Branch1][#C][C][=N][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][C][C][C][Ring1][Ring2] | c14nncc2ccccc12.N13CCC(O)CC12CCC2.O=C34 |
CHEMBL4943609 | CCN(Cc1ccccc1)c1ccc(NC(=O)c2ccc(C)cc2)cc1C(=O)O | [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring1][S][C][=Branch1][C][=O][O] | c16ccc7cc19.c18ccc(C)cc1.c1%10ccccc1.N456.C38=O.C9(=O)O.CC4.C5%10.N37 |
CHEMBL4943610 | Clc1ccccc1COc1ccccc1CNCc1ccc2c(c1)OCO2 | [Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c19ccc2c(c1)OCO2.Clc1ccccc17.c14ccccc18.C37.O34.C58.N56.C69 |
CHEMBL4943611 | Cc1noc(C)c1CNc1nnc(CC2CCCCC2)s1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][=N][N][=C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][S][Ring1][N] | Cc1noc(C)c17.c14nnc5s1.C16CCCCC1.C37.N34.C56 |
CHEMBL1369628 | CCc1ccc(NC(=O)C2=CC(c3cccs3)=NS(=O)(=O)N2C)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=N][C][C][=C][Ring2][Ring1][#Branch1] | C4(=O)C1=CC(c2cccs2)=NS(=O)(=O)N1C.c16ccc5cc1.CC6.N45 |
CHEMBL1369629 | COc1ccc(C(C#N)N2N=C(c3ccccc3)CC2c2ccccc2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][Branch1][Ring1][C][#N][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C] | C6(C#N)N1N=C(c2ccccc2)CC17.c14ccc6cc15.c17ccccc1.CO4.O5C |
CHEMBL1369630 | CCC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3)cc2)CC1 | [C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][C][C][Ring2][Ring1][Branch1] | N14CCN6CC1.c16ccc7cc1.c18ccccc1.CCC4=O.C58=O.N57 |
CHEMBL1369631 | Cc1cc(C)c(C#N)c(SC[S+]([O-])c2ccc(C(C)(C)C)cc2)n1 | [C][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][Branch2][Ring1][=Branch2][S][C][S+1][Branch1][C][O-1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][#Branch1] | S4C[S+]([O-])c1ccc3cc1.Cc1cc(C)c(C#N)c4n1.C3(C)(C)C |
CHEMBL4943685 | C[C@H](NCc1ccccc1)C1CCCCCC1 | [C][C@H1][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][C][Ring1][#Branch1] | C14CCCCCC1.c15ccccc1.CC24.N23.C35 |
CHEMBL4943686 | CC(NC(=O)CN(C)C(C)C)C(O)c1c(F)cccc1Cl | [C][C][Branch1][S][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][Branch1][C][C][C][C][Branch1][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] | c16c(F)cccc1Cl.CC3C6O.C2(=O)C4.N45C.C5(C)C.N23 |
CHEMBL4943687 | CN(CCC#N)C(=O)c1cnn(C(C)(C)C)c1 | [C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2] | c14cnn5c1.C3CC#N.C5(C)(C)C.CN23.C24=O |
CHEMBL4943688 | O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc(Cl)c(N3CCCC3=O)c2)CC1 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][=N][C][C][Ring2][Ring1][Branch1] | c16ccc2c(c1)OCO2.c18ccc(Cl)c9c1.C17CCN5CC1.N19CCCC1=O.O=C47.C58=O.N46 |
CHEMBL4943689 | O=C1NC2(CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)Nc2ccccc21 | [O][=C][N][C][Branch2][Ring1][=C][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring1][P][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch2] | O=C1NC2(CCN4CC2)Nc2ccccc21.S4(=O)(=O)c1ccc(F)cc1F |
CHEMBL4943690 | COCCNC(=O)CCc1c(-c2ccc(Cl)cc2)nc2ccc(-c3ccccc3)cn12 | [C][O][C][C][N][C][=Branch1][C][=O][C][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring2][Ring1][=Branch1][Ring1][N] | c17c8nc2ccc9cn12.c18ccc(Cl)cc1.c19ccccc1.C4(=O)CC7.C5C6.CO5.N46 |
CHEMBL1369756 | Cc1ccc(NC(=O)N2CC3CCCN3c3ccccc32)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][C][C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | N15CC2CCCN2c2ccccc21.Cc1ccc6c(C)c1.C45=O.N46 |
CHEMBL1371063 | O=C(CSc1nccc(O)n1)Nc1ccc(Oc2ccccc2)cc1 | [O][=C][Branch1][=C][C][S][C][=N][C][=C][C][Branch1][C][O][=N][Ring1][#Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N] | c18nccc(O)n1.c17ccc4cc1.c15ccccc1.O=C3C6.S68.N37.O45 |
CHEMBL1371073 | Cc1ccc(CNC(=O)Nc2cc(C(=O)NCc3cccc(F)c3)ccc2N2CCCC2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][O][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][C][=C][Ring1][P][N][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][P] | c1%10cc%12ccc1%11.Cc1ccc%13cc1.c15cccc(F)c1.N1%11CCCC1.C46=O.C7%12=O.C8%13.N48.N6%10.N79.C95 |
CHEMBL4943739 | Cc1nc(Cc2c(C)n[nH]c2C)n(-c2cccnc2)n1 | [C][C][N][=C][Branch1][=N][C][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][N][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=Ring2][Ring1][Ring1] | Cc1nc3n5n1.c14c(C)n[nH]c1C.c15cccnc1.C34 |
CHEMBL4943740 | COC[C@H]1C[C@@H](NC(=O)COc2ccccc2)[C@H](O)[C@@H]1O | [C][O][C][C@H1][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@@H1][Ring1][P][O] | C18CC7C(O)C1O.c16ccccc1.C3(=O)C5.CO4.C48.N37.O56 |
CHEMBL4943741 | Cc1cc(N)n(CC(=O)NCc2cc(COc3ccccc3)cs2)n1 | [C][C][C][=C][Branch1][C][N][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][=N][N][=Ring2][Ring1][Branch2] | Cc1cc(N)n8n1.c19cc%10cs1.c16ccccc1.C8C4=O.N47.C79.C5%10.O56 |
CHEMBL4943742 | Cn1nccc1[C@@H]1CN(C(=O)CC2CCCCC2)C[C@H]1N | [C][N][N][=C][C][=C][Ring1][Branch1][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][C][C@H1][Ring1][=C][N] | C15CN3CC1N.Cn1nccc15.C14CCCCC1.C3(=O)C4 |
CHEMBL1371074 | O=C(O)c1cccc(-n2c(/C=C/c3ccccc3)nc3ccccc3c2=O)c1 | [O][=C][Branch1][C][O][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O][=C][Ring2][Ring1][=Branch2] | n16c(C=5)nc2ccccc2c1=O.c14cccc6c1.C=5c1ccccc1.O=C4O |
CHEMBL1371075 | Cc1ccc(CNc2nccn(-c3cc(C)cc(C)c3)c2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][N][C][N][C][=N][C][=C][N][Branch1][#C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][=C][=O][C][=C][Ring2][Ring1][#Branch1] | c15nccn7c1=O.c17cc(C)cc(C)c1.Cc1ccc6cc1.C46.N45 |
CHEMBL1371076 | COc1ccc(NC(c2ccc(F)cc2)c2nnc(-c3ccccc3Cl)o2)cc1Cl | [C][O][C][=C][C][=C][Branch2][Ring2][C][N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][Ring1][N][C][=C][Ring2][Ring1][O][Cl] | c14ccc6cc1Cl.c18ccc(F)cc1.c19ccccc1Cl.c17nnc9o1.C578.CO4.N56 |
CHEMBL1371077 | O=C(CN1CCC(NC(=O)C2CCCCC2)CC1)Nc1cccc(F)c1 | [O][=C][Branch2][Ring1][=Branch2][C][N][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | N15CCC7CC1.c16cccc(F)c1.C18CCCCC1.O=C3C5.C48=O.N47.N36 |
CHEMBL4943832 | Cc1cc(C)c(C(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)c(C)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][=C][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] | Cc1cc(C)c5c(C)c1.N14CCN6C(=O)C1.c16ncc(F)cn1.C45=O |
CHEMBL4943833 | Cc1c(Cl)cccc1N1CC[C@@H](C(=O)Nc2cccc(Cl)c2)C1=O | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][C][C@@H1][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][#C][=O] | Cc1c6cccc1Cl.N16CCC5C1=O.c14cccc(Cl)c1.C35=O.N34 |
CHEMBL4943834 | CCOC(=O)N1CCC(n2c(=O)[nH]c3ccc(F)cc3c2=O)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][N][=O][C][C][Ring2][Ring1][Ring1] | n17c(=O)[nH]c2ccc(F)cc2c1=O.N15CCC7CC1.C45=O.CC6.O46 |
CHEMBL4943835 | CC(C)c1nc(CN2C[C@H]3CN(C4CCCCC4)C[C@@]3(C(=O)O)C2)no1 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][#C][C][N][C][C@H1][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C@@][Ring1][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][P][=N][O][Ring2][Ring1][#Branch1] | N15CC2CN6CC27C1.c18nc9no1.C16CCCCC1.CC8C.C7(=O)O.C59 |
CHEMBL4943836 | NC(=O)c1cnc2n1CCN(C(=O)c1cnc3ccc(F)cc3c1N)C2 | [N][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][Branch1][C][F][=C][C][Ring1][#Branch1][=C][Ring1][O][N][C][Ring2][Ring1][Ring2] | c16cnc2ccc(F)cc2c1N.c15cnc2n1CCN4C2.NC5=O.C46=O |
CHEMBL4943837 | CC(C)c1cc(C(=O)N2CCC3(CC2)Cc2cn(nn2)CCCOc2ccc(cc2)CCNC3=O)on1 | [C][C][Branch1][C][C][C][C][=C][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][N][Branch1][Branch1][N][=N][Ring1][Branch1][C][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][N][C][Ring2][Ring1][#Branch1][=O][O][N][=Ring2][Ring2][C] | N14CCC2(CC1)Cc1cn(nn1)CCCOc1ccc(cc1)CCNC2=O.c16cc5on1.CC6C.C45=O |
CHEMBL4943838 | CC1CN(C)CCN1C(=O)C(C)n1cncn1 | [C][C][C][N][Branch1][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=N][C][=N][Ring1][Branch1] | CC1CN(C)CCN12.C2(=O)C3C.n13cncn1 |
CHEMBL4943839 | COc1cccc(Cn2cc(-c3ccc(C#CCO)cc3)nn2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][=C][Branch1][#C][C][=C][C][=C][Branch1][Branch1][C][#C][C][O][C][=C][Ring1][#Branch2][N][=N][Ring1][#C][=C][Ring2][Ring1][=Branch1] | c17ccc(C#CCO)cc1.c14cccc6c1.n15cc7nn1.CO4.C56 |
CHEMBL4943840 | CCOC(=O)c1nn(Cc2ccncc2)c2c1CN(C(=O)CCc1ccc3c(c1)OCO3)CC2 | [C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | c17nn8c2c1CN5CC2.c1%10ccc2c(c1)OCO2.c19ccncc1.C5(=O)CC%10.C47=O.CC6.O46.C89 |
CHEMBL4943841 | COc1cc(C[C@@H]2C(=O)Nc3cc(Cl)ccc32)cc2c1OCCO2 | [C][O][C][=C][C][Branch2][Ring1][Branch1][C][C@@H1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O][=C][C][=C][Ring2][Ring1][C][O][C][C][O][Ring1][=Branch1] | C5C1C(=O)Nc2cc(Cl)ccc21.c14cc5cc2c1OCCO2.CO4 |
CHEMBL4943842 | CC(C)[C@H]1CCCN(c2nccnc2C#N)CC1 | [C][C][Branch1][C][C][C@H1][C][C][C][N][Branch1][O][C][=N][C][=C][N][=C][Ring1][=Branch1][C][#N][C][C][Ring1][#C] | C14CCCN3CC1.c13nccnc1C#N.CC4C |
CHEMBL1371327 | COc1ccc(CCNC(=O)c2oc(=O)c3ccccc3c2-c2ccccc2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][P][C][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][N][O][C] | c18oc(=O)c2ccccc2c1%10.c15ccc9cc16.c1%10ccccc1.C9C7.C48=O.CO5.N47.O6C |
CHEMBL1371328 | CCOC(=O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1 | [C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch1][Ring1][O][C][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | c1%10ccc(S8(=O)=O)cc1.c19cc6nc7n1.C3(=O)CCC4=O.CC5.O35.N4%10.N89.O6C.O7C |
CHEMBL1371329 | O=C(COc1ccc2ccccc2c1)N1CCN(C(=O)c2cccnc2)CC1 | [O][=C][Branch1][P][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=C] | c16ccc2ccccc2c1.N13CCN4CC1.c17cccnc1.O=C3C5.C47=O.O56 |
CHEMBL4943910 | CS(=O)(=O)c1ccccc1N1CCO[C@H](c2ccsc2)C1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C@H1][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][O] | CS(=O)(=O)c1ccccc13.N13CCOC4C1.c14ccsc1 |
CHEMBL4943912 | Cc1cc(CNC(=O)c2ccccc2N2CCCC2)[nH]n1 | [C][C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][NH1][N][=Ring2][Ring1][Ring2] | c16ccccc15.Cc1cc7[nH]n1.N15CCCC1.C36=O.C47.N34 |
CHEMBL1371347 | COc1cc(C2C(C#N)=C(N)Oc3cc(C)n(CCN4CCOCC4)c(=O)c32)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring2][=Branch2][C][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][O][C][C][=C][Branch1][C][C][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][S][Ring2][Ring1][#Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#C][O][C] | c15cc(C2C(C#N)=C(N)Oc3cc(C)n9c(=O)c32)cc6c17.N18CCOCC1.C9C8.CO5.O6C.O7C |
CHEMBL1371348 | O=C1C2C3CCCC3=C3CCCC3C2C(=O)N1c1ccc(F)cc1 | [O][=C][C][C][C][C][C][C][Ring1][Branch1][=C][C][C][C][C][Ring1][Branch1][C][Ring1][N][C][=Branch1][C][=O][N][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=C1C2C3CCCC3=C3CCCC3C2C(=O)N14.c14ccc(F)cc1 |
CHEMBL1371349 | COCCn1nnnc1CN(CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(C)cc2nc1O | [C][O][C][C][N][N][=N][N][=C][Ring1][Branch1][C][N][Branch2][Ring1][Ring1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][=C][Ring1][O][O] | c14cc2ccc(C)cc2nc1O.c1%12ccc5c6c1.n1%10nnnc1%11.C3C%10.N789.C8C%12.CO3.C7%11.O5C.O6C.C94 |
CHEMBL1371380 | Cc1ccc(NC(S)=Nc2ccc(OC(F)F)c(Cl)c2)cc1F | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][Branch1][C][S][=N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Branch1][C][Cl][=C][Ring1][O][C][=C][Ring2][Ring1][Branch1][F] | N4C(S)=Nc1ccc3c(Cl)c1.Cc1ccc4cc1F.O3C(F)F |
CHEMBL4943916 | C=CCN(CC(=O)O)C(=O)c1cc(C)cc(F)c1 | [C][=C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][F][=C][Ring1][Branch2] | c15cc(C)cc(F)c1.C4C(=O)O.C=CC3.N234.C25=O |
CHEMBL4943917 | CCC(CO)NC(=O)Cc1ccc(NC2CCCC(C#N)C2)cc1 | [C][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=C][N][C][C][C][C][C][Branch1][Ring1][C][#N][C][Ring1][Branch2][C][=C][Ring1][#C] | C16CCCC(C#N)C1.c17ccc5cc1.CCC4CO.C3(=O)C7.N34.N56 |
CHEMBL4943918 | Cc1ccc2ncc(C(=O)N3CC(c4ccccc4F)C3)n2c1 | [C][C][C][=C][C][=N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][O][N][Ring2][Ring1][C][C][=Ring2][Ring1][=Branch1] | Cc1ccc2ncc6n2c1.c17ccccc1F.N15CC7C1.C56=O |
CHEMBL4943919 | CCN(CC)c1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)c1ccc(OC)c(OC)c1 | [C][C][N][Branch1][Ring1][C][C][C][=N][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][N][Ring1][=N][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c17nc2c(c(=O)n(C)c(=O)n2C)n19.c18ccc3c4c1.C9C8=O.N567.CC5.C6C.O3C.O4C |
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