ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL1364094 | Cc1ccc2cccc(NC(=O)c3ccc(-c4cccc(Cl)c4)o3)c2n1 | [C][C][=C][C][=C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][Ring1][N][C][Ring2][Ring1][Branch1][=N][Ring2][Ring1][=Branch2] | Cc1ccc2cccc6c2n1.c18cccc(Cl)c1.c17ccc8o1.C57=O.N56 |
CHEMBL1364095 | CCc1ccc(C(=O)c2cn(CC(=O)Nc3cc(C)ccc3C)c3nc(C)ccc3c2=O)cc1 | [C][C][C][=C][C][=C][Branch2][Ring2][=N][C][=Branch1][C][=O][C][=C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][S] | c17cn8c2nc(C)ccc2c1=O.c15cc(C)ccc1C.c19ccc6cc1.C8C4=O.C67=O.CC9.N45 |
CHEMBL1364097 | COc1cccc(CN2C(=O)N(C(C)C)C(N(O)C(=O)NC(C)C)C2(C)C)c1OC | [C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][N][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][#C][N][Branch1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Ring1][P][Branch1][C][C][C][=C][Ring2][Ring1][#Branch2][O][C] | N17C(=O)N8C(N(O)C3=O)C1(C)C.c14cccc9c15.C8(C)C.C6(C)C.CO4.C79.N36.O5C |
CHEMBL1364098 | COc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1-c1noc(C)n1 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1] | c14ccc(S5(=O)=O)cc17.N15CCN6CC1.c16ccc(F)cc1.c17noc(C)n1.CO4 |
CHEMBL4945881 | COc1ccc(CNc2nonc2-c2noc(N)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=N][O][N][=C][Ring1][Branch1][C][=N][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c13ccc6cc1.c15nonc17.c17noc(N)n1.CO3.C46.N45 |
CHEMBL4945882 | Cc1cccc(N2CCN(C(=O)CCC3=Nc4cc(C(F)(F)F)ccc4S(=O)(=O)N3)CC2)c1C | [C][C][=C][C][=C][C][Branch2][Ring2][P][N][C][C][N][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C][C][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][S][C][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][S][C] | C5(=O)CCC1=Nc2cc7ccc2S(=O)(=O)N1.Cc1cccc6c1C.N16CCN5CC1.C7(F)(F)F |
CHEMBL4945883 | CC[C@H]1CC[C@@H](C)N(C(=O)c2ccc3ncccc3c2)C1 | [C][C][C@H1][C][C][C@@H1][Branch1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring1] | c15ccc2ncccc2c1.C16CCC(C)N4C1.C45=O.CC6 |
CHEMBL1364225 | N#Cc1ccc(C(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | N#Cc1ccc9cc1.C18CCCCC1.C7C4=O.C39=O.C56=O.O37.N45.N68 |
CHEMBL1364226 | Cc1ccc(C(=O)COC(=O)CCC(=O)NC2CCCCC2)cc1C | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][C] | Cc1ccc7cc1C.C3(=O)CCC4=O.C16CCCCC1.C7(=O)C5.O35.N46 |
CHEMBL1366063 | COc1ccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)[nH]c2-c2ccc(OC)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][S][C][N][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][NH1][C][=Ring1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][S] | c15ccc9cc1.c1%10nc%11[nH]c1%12.c1%11ccc6cc1.c1%12ccc7cc1.C4(=O)C8.CO5.N49.S8%10.O6C.O7C |
CHEMBL1366184 | CCOP(=O)(OCC)C(NC(=O)Cc1ccccc1)C(Cl)(Cl)Cl | [C][C][O][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | O3P(=O)(O4)C5C(Cl)(Cl)Cl.c16ccccc1.C2(=O)C6.CC3.C4C.N25 |
CHEMBL4945899 | c1csc(-c2nnc(C3CCCCC3)o2)c1 | [C][=C][S][C][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][O][=C][Ring1][S] | c14nnc5o1.C15CCCCC1.c1csc4c1 |
CHEMBL4945900 | COCc1ccc(C(=O)N2CCC[C@@](CO)(CCc3ccccc3)C2)s1 | [C][O][C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C@@][Branch1][Ring1][C][O][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][S][Ring2][Ring1][#Branch1] | N14CCCC89C1.c17ccc6s1.c1%10ccccc1.C46=O.C9C%10.CO5.C57.C8O |
CHEMBL4945901 | Cc1cc(C)n(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring2][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][P][N][=Ring2][Ring1][=Branch2] | c15ccc(Cl)c(S4(=O)=O)c1.Cc1cc(C)n(C5=O)n1.N14CCCCCC1 |
CHEMBL4945902 | C[C@@H](CN(C)C(=O)OC(C)(C)C)c1noc(-c2cc(C#N)c[nH]2)n1 | [C][C@@H1][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][O][C][Branch1][N][C][=C][C][Branch1][Ring1][C][#N][=C][NH1][Ring1][#Branch1][=N][Ring1][N] | c18cc(C#N)c[nH]1.c17noc8n1.CC7C6.C5(C)(C)C.N46C.C34=O.O35 |
CHEMBL4945903 | Cc1nnc2n1C[C@@H](C(=O)OC(C)(C)C)NC2 | [C][C][=N][N][=C][N][Ring1][Branch1][C][C@@H1][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][C][Ring1][=N] | Cc1nnc2n1CC5NC2.C4(C)(C)C.C35=O.O34 |
CHEMBL4945905 | CCCc1c(NC(=O)N2CCC=C(C)C2)cnn1-c1cccc(C)c1 | [C][C][C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][C][C][Ring1][#Branch1][C][=N][N][Ring1][#C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | c16c5cnn17.N14CCC=C(C)C1.c17cccc(C)c1.CCC6.C34=O.N35 |
CHEMBL4945906 | C[C@H](NCCc1ccccc1)C(=O)NC(=O)NC1CCCCC1 | [C][C@H1][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | c18ccccc1.C17CCCCC1.CC5C2=O.C6C8.C34=O.N56.N23.N47 |
CHEMBL4945908 | CC(NS(C)(=O)=O)C(=O)NC1CCN(c2ccc(F)c(Cl)c2)C1 | [C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][=N] | c16ccc(F)c(Cl)c1.C17CCN6C1.CC4C3=O.S5(C)(=O)=O.N45.N37 |
CHEMBL1366185 | Cc1ccc(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][O] | Cc1ccc5cc1.c18nnc9n16.c17ccccc1.c19ccco1.C5(=O)C4.S48.C67 |
CHEMBL1366186 | Cc1ccc(CCNC(=O)CN2CCN(Cc3ccc(Cl)cc3)C2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=N][=O][C][=C][Ring2][Ring1][#Branch2] | Cc1ccc8cc1.N16CCN7C1=O.c19ccc(Cl)cc1.C4(=O)C6.C8C5.N45.C79 |
CHEMBL1366187 | CN1CCN(c2ccc(NC(=O)c3ccc4c(c3)nc(O)n4Cc3ccc(F)cc3)cc2)CC1 | [C][N][C][C][N][Branch2][Ring2][S][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][C][O][N][Ring1][#Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][O][C][C][Ring2][Ring1][P] | c18ccc2c(c1)nc(O)n29.CN1CCN6CC1.c16ccc7cc1.c1%10ccc(F)cc1.C58=O.N57.C9%10 |
CHEMBL4945915 | Cc1cc(C)n(CC(=O)N2Cc3cccnc3C2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=Branch2][N][=Ring2][Ring1][C] | N14Cc2cccnc2C1.Cc1cc(C)n5n1.C5C4=O |
CHEMBL4945916 | CC(C)Cc1cc(CNC(=O)c2cncnc2)on1 | [C][C][Branch1][C][C][C][C][C][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][N][=C][N][=C][Ring1][=Branch1][O][N][=Ring1][#C] | c16cc7on1.c15cncnc1.CC(C)C6.C35=O.C47.N34 |
CHEMBL4945917 | CCS(=O)(=O)N1CCc2nn(Cc3ccccc3)c(=O)n2CC1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=N][C][C][Ring2][Ring1][C] | N14CCc2nn5c(=O)n2CC1.c16ccccc1.CCS4(=O)=O.C56 |
CHEMBL1366189 | COc1ccc(N(CC(=O)N2CCc3ccccc32)S(=O)(=O)c2c(C)noc2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][=N] | S7(=O)(=O)c1c(C)noc1C.N14CCc2ccccc21.c15ccc8cc1.C6C4=O.N678.CO5 |
CHEMBL1367919 | CCOC(=O)c1nc(C)sc1-c1ccnn1S(=O)(=O)c1ccc(Cl)cc1Cl | [C][C][O][C][=Branch1][C][=O][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][=C][C][=N][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c15ccnn1S(=O)(=O)c1ccc(Cl)cc1Cl.c14nc(C)sc15.C24=O.CC3.O23 |
CHEMBL1367920 | CN1C(C(=O)Nc2cccc(O)c2)=CC(c2cccs2)=NS1(=O)=O | [C][N][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][S][Ring2][Ring1][Branch1][=Branch1][C][=O][=O] | CN1C(C3=O)=CC(c2cccs2)=NS1(=O)=O.c14cccc(O)c1.N34 |
CHEMBL1368041 | Brc1ccc(C2=Nc3cccc4cccc(c34)N2)o1 | [Br][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][N][Ring1][=N][O][Ring2][Ring1][C] | Brc1ccc(C2=Nc3cccc4cccc(c34)N2)o1 |
CHEMBL4945918 | CCO[C@H]1CN(C(=O)Cc2c(C)n[nH]c2C)C[C@@H]1O | [C][C][O][C@H1][C][N][Branch1][P][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][C][C@@H1][Ring1][#C][O] | C15CN3CC1O.c16c(C)n[nH]c1C.C3(=O)C6.CC4.O45 |
CHEMBL4945919 | CC(=O)c1ccc(S(=O)(=O)N2C3CCC2CC(=C2CC2)C3)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][=Branch1][=Branch1][=C][C][C][Ring1][Ring1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | c15ccc(S4(=O)=O)cc1.N14C2CCC1CC=6C2.CC5=O.C1=6CC1 |
CHEMBL4945920 | CC1CC(N2CCOCC2)CN1C(=O)c1ncn(C(C)(C)C)n1 | [C][C][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][N][Ring1][O][C][=Branch1][C][=O][C][N][=C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=Ring1][=Branch2] | CC1CC4CN13.N14CCOCC1.c15ncn6n1.C6(C)(C)C.C35=O |
CHEMBL4945921 | COc1ccc(CCC(=O)N(CCN2CCCC[C@@H]2C)CCS(=O)(=O)N2CCNCC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][N][C][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C] | c14ccc9cc1.N16CCCCC1C.C7CS8(=O)=O.N18CCNCC1.C9CC3=O.N357.C5C6.CO4 |
CHEMBL4945922 | CCOCCC(=O)Nc1c(C)cnn1CC(C)C | [C][C][O][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=N][N][Ring1][=Branch1][C][C][Branch1][C][C][C] | c15c(C)cnn16.C4CC2=O.C6C(C)C.CC3.O34.N25 |
CHEMBL4945923 | Cc1cc(-c2c(-c3ccccc3)ncn2Cc2cc3ccccc3[nH]2)[nH]n1 | [C][C][C][=C][Branch2][Ring1][S][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][O][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][NH1][N][=Ring2][Ring1][#Branch2] | c15cc2ccccc2[nH]1.c16c7ncn14.Cc1cc6[nH]n1.c17ccccc1.C45 |
CHEMBL4945924 | CC(C)N(CCS(=O)(=O)N1CCNCC1)C(=O)c1ccccc1 | [C][C][Branch1][C][C][N][Branch2][Ring1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C4CS5(=O)=O.N15CCNCC1.c16ccccc1.CC3C.N234.C26=O |
CHEMBL1368044 | O=c1c(=O)n(-c2cccc(Cl)c2)ccn1Cc1cccc(F)c1 | [O][=C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][N][Ring1][=C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | O=c1c(=O)n5ccn13.c15cccc(Cl)c1.c14cccc(F)c1.C34 |
CHEMBL1368045 | O=C(Cc1ccc(-c2ccccc2)cc1)N1CCOCC1 | [O][=C][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][N][C][C][O][C][C][Ring1][=Branch1] | c14ccc5cc1.c15ccccc1.N13CCOCC1.O=C3C4 |
CHEMBL1368046 | O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2cccs2)CC1 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=C] | S4(=O)(=O)c1cccs1.C16CCN4CC1.c15cccnc1.O=C36.N35 |
CHEMBL1368047 | CCN(CC)C(=O)C1CCCN(Cc2ccc3c(c2)OCO3)C1 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring1][S] | c19ccc2c(c1)OCO2.C18CCCN7C1.N456.C48=O.CC5.C6C.C79 |
CHEMBL1369850 | CC(C)NC(=O)CN1C(=O)CCn2nc(-c3cn(C)c4ccccc34)cc21 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][N][N][=C][Branch1][P][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring1][#C][Ring2][Ring1][Ring2] | C5(=O)CN1C(=O)CCn2nc7cc21.c17cn(C)c2ccccc12.CC6C.N56 |
CHEMBL1369867 | O=C(Nc1ccccc1)Nc1csc2ccccc12 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c16csc2ccccc12.c15ccccc1.O=C34.N35.N46 |
CHEMBL4941789 | CC[C@H](C)NC(=O)CN1CCN(C(=O)c2scnc2C2CCCC2)CC1 | [C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][C] | N16CCN4CC1.c17scnc18.C18CCCC1.CCC5C.C3(=O)C6.C47=O.N35 |
CHEMBL1369869 | CSc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)c1 | [C][S][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][NH1][Ring1][=C][=C][Ring2][Ring1][#Branch1] | c17cc(S5(=O)=O)c[nH]1.c18cccc6c1.N15CCCCC1.C47=O.CS8.N46 |
CHEMBL1369871 | CC(=O)NCCNc1nc(-c2cccc(NS(C)(=O)=O)c2)nc2ccccc12 | [C][C][=Branch1][C][=O][N][C][C][N][C][=N][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O][=N][C][=C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1] | c17nc9nc2ccccc12.c19cccc8c1.S6(C)(=O)=O.CC3=O.C4C5.N34.N57.N68 |
CHEMBL1369872 | CCCCc1ccc(NC(=S)N2CCN(C(=O)OCC)CC2)cc1 | [C][C][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=S][N][C][C][N][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | N6C(=S)N1CCN4CC1.c17ccc6cc1.CCCC7.C34=O.O35.C5C |
CHEMBL1369873 | COc1cccc(Nc2nc(N)nc(C(F)(F)F)n2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=N][C][Branch1][C][N][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][O][=C][Ring2][Ring1][C] | c14nc6nc(N)n1.c13cccc5c1.C6(F)(F)F.CO3.N45 |
CHEMBL4941861 | O=C(CCc1ccccc1Cl)N[C@H]1CCCCNC1=O | [O][=C][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C@H1][C][C][C][C][N][C][Ring1][#Branch1][=O] | C13CCCCNC1=O.c14ccccc1Cl.O=C2CC4.N23 |
CHEMBL4941862 | O=C(O)C1CCN(C(=O)C2Cc3ccccc3O2)C2CCCC12 | [O][=C][Branch1][C][O][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][C][C][C][Ring2][Ring1][Ring2][Ring1][Branch1] | C16CCN4C2CCCC12.C15Cc2ccccc2O1.O=C6O.C45=O |
CHEMBL4941863 | CC(C)CN(C1CCOCC1)C1CN(Cc2ccc(F)cc2)C1 | [C][C][Branch1][C][C][C][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][N] | c17ccc(F)cc1.C15CCOCC1.C16CN4C1.CC(C)C3.N356.C47 |
CHEMBL1371727 | CCOCCCNC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C | [C][C][O][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch2][C] | S8(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C.C3(=O)C7C9.c19ccccc1.C5CC6.CC4.O45.N36.N78 |
CHEMBL1371728 | O=C(Nc1ccc(F)cc1F)C1CCCN1S(=O)(=O)c1cccc2nsnc12 | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][S][N][=C][Ring1][=Branch2][Ring1][Branch1] | S4(=O)(=O)c1cccc2nsnc12.c15ccc(F)cc1F.C16CCCN14.O=C36.N35 |
CHEMBL1371729 | COc1cc(OC)c(NC(S)=NCc2ccc(F)cc2)cc1Cl | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][Ring1][N][C][Branch1][C][S][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2][Cl] | c13cc4c5cc1Cl.c16ccc(F)cc1.N5C(S)=NC6.CO3.O4C |
CHEMBL1371730 | CCCC(C)NC(=O)CN1C(=O)c2cccc3cccc1c23 | [C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1] | C4(=O)CN1C(=O)c2cccc3cccc1c23.CCCC5C.N45 |
CHEMBL4941932 | COc1nn(C)cc1C(=O)N[C@@H](C)Cc1ccco1 | [C][O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][=C][C][=C][O][Ring1][Branch1] | c13nn(C)cc15.c16ccco1.C4(C)C6.C25=O.CO3.N24 |
CHEMBL4941933 | Cc1nc2c(Oc3ccccc3)cccc2c2c1CCN2c1ccc(OC(F)(F)F)cc1 | [C][C][=N][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=N][C][=C][Ring1][P][C][C][N][Ring1][Branch1][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] | Cc1nc2c4cccc2c2c1CCN27.c17ccc6cc1.c15ccccc1.O6C(F)(F)F.O45 |
CHEMBL4941934 | CCn1cc(CN2CCn3c(Cc4ccccc4)nnc3C2)c(C)n1 | [C][C][N][C][=C][Branch2][Ring1][#Branch2][C][N][C][C][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][N][C][Ring1][S][C][Branch1][C][C][=N][Ring2][Ring1][#Branch1] | N15CCn2c7nnc2C1.n16cc8c(C)n1.c19ccccc1.CC6.C58.C79 |
CHEMBL4941935 | C#Cc1cccc(N(C)C(=O)c2cc(S(=O)(=O)N(C)C)oc2C)c1 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][#C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][O][C][=Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c16cc(S4(=O)=O)oc1C.C#Cc1cccc5c1.N35C.C36=O.N4(C)C |
CHEMBL3353717 | COc1ccc(C(=C2SC(c3ccc(C)cc3)=NC2=O)c2ccc(OC)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=Branch2][Ring1][=Branch1][=C][S][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][C][Ring1][N][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][N] | c14ccc(C=6c2ccc5cc2)cc1.C1=6SC(c2ccc(C)cc2)=NC1=O.CO4.O5C |
CHEMBL4941990 | Cc1ccc(OC2CCN(S(C)(=O)=O)CC2)nn1 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][N][=N][Ring1][P] | Cc1ccc3nn1.C14CCN5CC1.S5(C)(=O)=O.O34 |
CHEMBL4941991 | O=C(NCc1cccs1)N1CCC[C@H](Oc2cnccn2)C1 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][C@H1][Branch1][#Branch2][O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][=N] | N14CCCC6C1.c15cnccn1.c18cccs1.O=C34.N37.C78.O56 |
CHEMBL1366067 | COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][C][Ring1][P][=C][Ring2][Ring1][O] | S7(=O)(=O)c1c(C)nn(C)c1C.c15cccc9c1.C18CCN7CC1.C48=O.CO5.C69.N46 |
CHEMBL1366068 | COc1ccc(C(=O)N2CCC[C@@]3(CCN(C)C3)C2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C@@][Branch1][#Branch2][C][C][N][Branch1][C][C][C][Ring1][=Branch1][C][Ring1][O][C][=C][Ring2][Ring1][Ring1] | N14CCCC2(CCN(C)C2)C1.c15ccc6cc1.C46=O.CO5 |
CHEMBL1366069 | O=C(NCCCN1CCN(Cc2ccccc2Cl)CC1)Nc1ccccc1 | [O][=C][Branch2][Ring1][=Branch2][N][C][C][C][N][C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | N16CCN7CC1.c19ccccc1Cl.c18ccccc1.C5CC6.O=C34.N35.C79.N48 |
CHEMBL1366070 | Cc1nc(S(=O)(=O)c2cccc(Cl)c2)nc2c1CCC2 | [C][C][=N][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][C][=C][Ring1][S][C][C][C][Ring1][Branch1] | Cc1nc(S(=O)(=O)c2cccc(Cl)c2)nc2c1CCC2 |
CHEMBL4942060 | OCCN(Cc1cccnc1)Cc1cc(Cl)cc2c1OCC2 | [O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][Ring1][Branch1] | c17cc(Cl)cc2c1OCC2.c16cccnc1.OCC3.N345.C46.C57 |
CHEMBL4942061 | CC(=O)N[C@H]1C[C@H]2CN(C(=O)NCCc3ccccc3)CC(=O)N2C1 | [C][C][=Branch1][C][=O][N][C@H1][C][C@H1][C][N][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][Ring2][Ring1][Branch1] | C18CC2CN5CC(=O)N2C1.c19ccccc1.CC4=O.C56=O.C7C9.N48.N67 |
CHEMBL1366072 | CC1CCN(S(=O)(=O)c2ccc(-c3nnc(SCc4cccnc4)o3)cc2)CC1 | [C][C][C][C][N][Branch2][Ring2][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=N][N][=C][Branch1][O][S][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][=N][C][=C][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][N] | S6(=O)(=O)c1ccc9cc1.CC1CCN6CC1.c19nnc8o1.c17cccnc1.S58.C57 |
CHEMBL1366193 | COc1ccc(-c2cc(-c3ccccc3)n3ncnc3n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][N][=C][Ring1][Branch1][N][=Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c15cc6n2ncnc2n1.c14ccc5cc1.c16ccccc1.CO4 |
CHEMBL1366194 | Nc1cc(N)nc(SCc2cc(=O)oc3cc4c(cc23)CCC4)n1 | [N][C][=C][C][Branch1][C][N][=N][C][Branch2][Ring1][O][S][C][C][=C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][O][Ring1][=Branch1][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch1] | c16cc(=O)oc2cc3c(cc12)CCC3.Nc1cc(N)nc7n1.S57.C56 |
CHEMBL4942120 | N[C@H]1CCCN(C(=O)CCCc2ccccn2)C1 | [N][C@H1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][P] | NC1CCCN3C1.C3(=O)CCC4.c14ccccn1 |
CHEMBL4942121 | CNC(=O)C1CCN(c2nc3ncn(CC(=O)Nc4ccc(F)cc4)c(=O)c3s2)CC1 | [C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring2][#Branch1][C][=N][C][N][=C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring2][Ring1][C][S][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][O] | c17nc2ncn%10c(=O)c2s1.C19CCN7CC1.c18ccc(F)cc1.C%10C6=O.C59=O.CN5.N68 |
CHEMBL4942122 | Cc1ccc(CN(Cc2ccncc2)C(=O)[C@H](C)N2CCCC2=O)s1 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C][C][C][Ring1][Branch1][=O][S][Ring2][Ring1][Branch2] | Cc1ccc7s1.c18ccncc1.N16CCCC1=O.C3(=O)C6C.N345.C47.C58 |
CHEMBL4942123 | Cc1cc(F)ccc1CC(=O)N[C@H]1CC[C@@H]2CCC[C@@H]21 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][Ring1][Branch2] | Cc1cc(F)ccc15.C14CCC2CCCC12.C5C3=O.N34 |
CHEMBL3353731 | CCN(CC)C(=O)COc1c(F)cc(CC(=O)OC(C)C)cc1OC | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][F][C][=C][Branch1][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][=C][Ring1][=C][O][C] | c16c7cc%10cc1F.C3(=O)C4.C%10C2=O.N389.C5(C)C.CC8.C9C.O46.O25.O7C |
CHEMBL1367783 | CCCn1c(N)c(C(=O)CSc2nncs2)c(=O)[nH]c1=O | [C][C][C][N][C][Branch1][C][N][=C][Branch1][=C][C][=Branch1][C][=O][C][S][C][=N][N][=C][S][Ring1][Branch1][C][=Branch1][C][=O][NH1][C][Ring1][P][=O] | n15c(N)c4c(=O)[nH]c1=O.c16nncs1.C4(=O)C3.CCC5.S36 |
CHEMBL1367921 | Cc1c(C(=O)Nc2ccccc2N2CCOCC2)sc2nc3n(c(=O)c12)CCC3 | [C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][S][C][N][=C][N][Branch1][O][C][=Branch1][C][=O][C][Ring2][Ring1][=Branch2][=Ring1][#Branch1][C][C][C][Ring1][Branch2] | Cc1c7sc2nc3n(c(=O)c12)CCC3.c15ccccc16.N16CCOCC1.C47=O.N45 |
CHEMBL1367923 | CSc1ccc(S(=O)(=O)NCc2ccccc2Cl)cc1 | [C][S][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][C] | c16ccc(S4(=O)=O)cc1.c15ccccc1Cl.CS6.N34.C35 |
CHEMBL1367924 | CCc1nnc(NC(=O)c2nc(SCc3ccccc3C)ncc2Cl)s1 | [C][C][C][=N][N][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=N][C][Branch1][N][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][Ring1][#C][Cl][S][Ring2][Ring1][Branch2] | c17nc%10ncc1Cl.c19ccccc1C.c18nnc6s1.C47=O.CC8.N46.S5%10.C59 |
CHEMBL1367925 | c1ccc(C2=NN(c3ccccc3)C(c3ccco3)C2)cc1 | [C][=C][C][=C][Branch2][Ring1][O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c1ccc(C2=NN(c3ccccc3)C4C2)cc1.c14ccco1 |
CHEMBL1367926 | Cc1ccc(-c2nc(N)sc2CC(=O)OCC(=O)NC2CCCC(C)C2C)cc1 | [C][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][=C][Branch1][C][N][S][C][=Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][N] | C16CCCC(C)C1C.Cc1ccc8cc1.c18nc(N)sc17.C7C3=O.C5C4=O.O35.N46 |
CHEMBL1367927 | O=C(Nc1ccc(F)cc1Cl)c1ccc2c(=O)n3c(nc2c1)CCC3 | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][C][=Branch1][C][=O][N][C][=Branch1][Branch2][=N][C][Ring1][#Branch1][=C][Ring1][O][C][C][C][Ring1][Branch2] | c16ccc2c(=O)n3c(nc2c1)CCC3.c15ccc(F)cc1Cl.O=C46.N45 |
CHEMBL4942262 | Cc1ccc(CNC(=O)c2cnc3c(c2)ncn3C)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | c16cnc2c(c1)ncn2C.Cc1ccc7c(C)c1.C46=O.C57.N45 |
CHEMBL4942263 | C[C@H](CO)N(C)S(=O)(=O)c1cccc(N(C)C)c1 | [C][C@H1][Branch1][Ring1][C][O][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2] | S3(=O)(=O)c1cccc4c1.CC2CO.N23C.N4(C)C |
CHEMBL1369852 | CCc1ccc(C(=O)c2cn(CC(=O)NCCc3ccccc3)c3nc(C)ccc3c2=O)cc1 | [C][C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][C][=C][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][S] | c17cn8c2nc(C)ccc2c1=O.c19ccc6cc1.c1%10ccccc1.C8C4=O.C67=O.C5C%10.CC9.N45 |
CHEMBL1369853 | Cc1cccc(NC(=O)COc2cccc3c2CCN(C)C3=O)c1C | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][C][C][C][Ring1][#Branch1][=O][=C][Ring2][Ring1][#Branch1][C] | c16cccc2c1CCN(C)C2=O.Cc1cccc7c1C.C4(=O)C5.N47.O56 |
CHEMBL1369854 | CCC(C)NC(=O)c1cnn2c(C)c3c(nc12)CCCC3 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][C][Branch1][C][C][=C][C][=Branch1][#Branch1][=N][C][=Ring1][#Branch2][Ring1][#Branch1][C][C][C][C][Ring1][Branch2] | c16cnn2c(C)c3c(nc12)CCCC3.CCC5C.C46=O.N45 |
CHEMBL1369855 | CCCCCCCCCC[Si](C)(C)CCC(=O)N[C@@H](Cc1ccc(C)cc1)c1ccccc1 | [C][C][C][C][C][C][C][C][C][C][Si][Branch1][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | CCCCCCCCCC[Si](C)(C)CCC2=O.c15ccc(C)cc1.c14ccccc1.C34C5.N23 |
CHEMBL1369856 | COCCN(C(=O)CSc1nnc(C)n1Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O | [C][O][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][C][Ring1][#C][=O] | c18c(N)n%10c(=O)[nH]c1=O.c14nnc(C)n19.c1%11ccccc1.c1%12ccccc1.C3(=O)C7.C5C6.N368.CO5.S74.C9%11.C%10%12 |
CHEMBL4942321 | Fc1ccc(CN2CCc3[nH]nc(C4CC4)c3C2)c(F)c1F | [F][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][C][C][NH1][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Ring1][Branch2][C][Ring1][N][C][Branch1][C][F][=C][Ring2][Ring1][Ring2][F] | N15CCc2[nH]nc7c2C1.Fc1ccc6c(F)c1F.C17CC1.C56 |
CHEMBL1369857 | Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3oc4ccc(F)cc4c3C)cc2)n1 | [C][C][=C][C][=N][C][Branch2][Ring2][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][C][=C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][=C] | c19oc2ccc(F)cc2c1C.S6(=O)(=O)c1ccc8cc1.Cc1ccnc7n1.C59=O.N67.N58 |
CHEMBL1369877 | CCn1c2c(c(=O)n3ncc(C(=O)Nc4cc(Cl)ccc4OC)c13)CN(Cc1ccc(OC)cc1)CC2 | [C][C][N][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][N][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=C][Ring2][Ring1][=Branch1][Ring1][P][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Ring2][Ring2][C] | n1%11c2c(c(=O)n3ncc%10c13)CN8CC2.c19cc(Cl)ccc16.c1%12ccc7cc1.C5%10=O.CC%11.N59.O6C.C8%12.O7C |
CHEMBL1371972 | COc1cc(S(=O)(=O)n2cnc3ccccc32)ccc1Br | [C][O][C][=C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][C][Br] | c14cc(S(=O)(=O)n2cnc3ccccc32)ccc1Br.CO4 |
CHEMBL1371973 | O=S(=O)(Nc1ccc2ccccc2c1)c1ccc(Br)cc1OC(F)(F)F | [O][=S][=Branch1][C][=O][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O][C][Branch1][C][F][Branch1][C][F][F] | O=S4(=O)c1ccc(Br)cc13.c15ccc2ccccc2c1.O3C(F)(F)F.N45 |
CHEMBL1371974 | COc1ccc(C(=O)NCCC2=CCCCC2)cc1 | [C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][P] | C5CC1=CCCCC1.c14ccc6cc1.C36=O.CO4.N35 |
CHEMBL4942392 | COc1cccc(OC)c1Cn1cnc2ccncc2c1=O | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][N][C][=N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | n15cnc2ccncc2c1=O.c13cccc4c16.CO3.O4C.C56 |
CHEMBL4942393 | CCOc1ccc(CCN2C(=O)CC[C@@]2(C)C(=O)NC2CCCCCCC2)cc1OCC | [C][C][O][C][=C][C][=C][Branch2][Ring1][#C][C][C][N][C][=Branch1][C][=O][C][C][C@@][Ring1][=Branch1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][#Branch2][O][C][C] | c16ccc%11cc17.N1%10C(=O)CCC19C.C18CCCCCCC1.C%11C%10.C39=O.CC4.O46.N38.O57.C5C |
CHEMBL4942394 | CS(=O)(=O)N1CCC(C(=O)Nc2ccccc2-c2ccccc2)CC1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1] | N14CCC6CC1.c15ccccc17.c17ccccc1.CS4(=O)=O.C36=O.N35 |
CHEMBL1371975 | COCc1c(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)oc2ccccc12 | [C][O][C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Ring1][O][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring2][Ring1][N][Ring1][=Branch1] | N15c2ccccc2NC(=O)C1(C)C.c19c8oc2ccccc12.C7C5=O.C48=O.CO6.C69.O47 |
CHEMBL1371977 | Cn1c(N)c(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(=O)n(C)c1=O | [C][N][C][Branch1][C][N][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][=C][=O] | Cn1c(N)c7c(=O)n(C)c1=O.c18ccc(S6(=O)=O)cc1.N16CCCCC1.C7(=O)C5.C48=O.O45 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.