ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4943467 | CNc1nc2c(c(C(=O)N3CCCC3)n1)CN(Cc1ccc(C)s1)CC2 | [C][N][C][=N][C][=C][Branch2][Ring1][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=N][Ring1][=N][C][N][Branch1][N][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1] | c16nc7c2c(n1)CCN5C2.c18ccc(C)s1.N14CCCC1.C47=O.CN6.C58 |
CHEMBL4943468 | NC(=O)C1CCN(C2CN(C(=O)c3ccc4nsnc4c3)C2)CC1 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=N][S][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][Ring1][#C][C][C][Ring2][Ring1][Branch1] | c18ccc2nsnc2c1.C17CCN6CC1.C16CN5C1.NC7=O.C58=O |
CHEMBL4943469 | CO[C@@H](C)C(=O)Nc1cnccc1CO | [C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][Ring1][=Branch1][C][O] | c14cnccc15.C3(C)C2=O.CO3.N24.C5O |
CHEMBL4943470 | Cc1ccc(Cl)cc1NC(=O)[C@H]1CCn2c(nc3ccccc32)C1 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][C][C][N][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][=N] | C16CCn2c(nc3ccccc32)C1.Cc1ccc(Cl)cc15.C46=O.N45 |
CHEMBL1369851 | Cc1ccc(CNc2ncnc3ccc(-c4sc(C)nc4C)cc23)o1 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][N][C][=N][C][=N][C][=C][C][=C][Branch1][N][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][C][=C][Ring1][P][Ring1][=N][O][Ring2][Ring1][Branch2] | c16ncnc2ccc8cc12.c18sc(C)nc1C.Cc1ccc7o1.C57.N56 |
CHEMBL3353737 | CCOc1cc(CC(=O)OCC(F)(F)F)cc(F)c1OCC(=O)N(CC)CC | [C][C][O][C][=C][C][Branch1][S][C][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][C][F][=C][Ring1][S][O][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C] | c18cc3cc(F)c19.C6C(F)(F)F.C3C2=O.C7C4=O.N4%10%11.CC5.O58.O26.O79.C%10C.C%11C |
CHEMBL1371946 | Nc1cccc(Nc2nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n2)c1 | [N][C][=C][C][=C][C][Branch2][Branch1][=Branch2][N][C][=N][C][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][=N][Rin... | C3(C(F)(F)F)C(F)(F)F.C4(C(F)(F)F)C(F)(F)F.c17nc5nc6n1.Nc1cccc8c1.N78.O35.O46 |
CHEMBL1371947 | CC(CO)(CO)/N=C\c1cc(I)cc(I)c1O | [C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][/N][=C][\C][=C][C][Branch1][C][I][=C][C][Branch1][C][I][=C][Ring1][Branch2][O] | CC(CO)(CO)N=Cc1cc(I)cc(I)c1O |
CHEMBL4943550 | Cc1c(C(=O)NC2CC2)cc(-c2ccccc2)n1C | [C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][P][C] | Cc1c5cc6n1C.c16ccccc1.C35=O.C14CC1.N34 |
CHEMBL4943551 | Cc1n[nH]cc1CNC1CC2CCC1C2 | [C][C][=N][NH1][C][=C][Ring1][Branch1][C][N][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1] | C14CC2CCC1C2.Cc1n[nH]cc15.C35.N34 |
CHEMBL4943552 | Cc1nc(C(=O)NC[C@H]2CC3c4ccccc4C2c2ccccc23)n(C)n1 | [C][C][N][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][N][Branch1][C][C][N][=Ring2][Ring1][#Branch2] | C18CC2c3ccccc3C1c1ccccc12.Cc1nc7n(C)n1.C57=O.N56.C68 |
CHEMBL4943553 | O=C(CC1CCCCC1)N(Cc1ccc(F)cc1Cl)Cc1c[nH]c2ccc(F)cc12 | [O][=C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][C][=C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1] | c18c[nH]c2ccc(F)cc12.c17ccc(F)cc1Cl.C16CCCCC1.O=C3C6.N345.C47.C58 |
CHEMBL4943554 | CCOC(=O)Cc1csc(NC(=O)c2sc(C)nc2C(C)C)n1 | [C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][Branch1][C][C][C][=N][Ring1][P] | c17sc(C)nc19.c18csc6n1.C3(=O)C8.C47=O.C9(C)C.CC5.O35.N46 |
CHEMBL1371949 | CCn1c(=O)cc(SCC(=O)Nc2ccc(Cl)cc2)c2ccccc21 | [C][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | n16c(=O)cc7c2ccccc21.c15ccc(Cl)cc1.C4C3=O.CC6.S47.N35 |
CHEMBL1371950 | Cn1c(=O)n2n(c1=O)[C@H]1[C@H](O)[C@H]3O[C@@H]3/C(=N/OC[C@@H](O)COCc3ccco3)[C@@H]1CC2 | [C][N][C][=Branch1][C][=O][N][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C@H1][C@H1][Branch1][C][O][C@H1][O][C@@H1][Ring1][Ring1][/C][=Branch2][Ring1][C][=N][/O][C][C@@H1][Branch1][C][O][C][O][C][C][=C][C][=C][O][Ring1][Branch1][C@@H1][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][O] | Cn1c(=O)n2n(c1=O)C1C(CC2)C(=NO4)C2OC2C1O.C4C(O)C5.c17ccco1.O56.C67 |
CHEMBL1371951 | O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(O)c2)N1Cc1cccnc1 | [O][=C][C][NH1][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][Ring2][Ring1][=Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | O=C1c2[nH]nc6c2C(c2cccc(O)c2)N14.c16ccccc1O.c15cccnc1.C45 |
CHEMBL1371952 | COc1cc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc(OC)c1 | [C][O][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=S][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch2] | N7C(=S)N1CCN4CC1.c15cc6cc7c1.C18CCCO1.C48=O.CO5.O6C |
CHEMBL4943642 | CN(Cc1nnc2ccccn12)c1ccccn1 | [C][N][Branch1][#C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | c15nnc2ccccn12.c14ccccn1.CN34.C35 |
CHEMBL4943643 | N#Cc1cnc(N2CCC[C@H](c3nncn3C3CC3)C2)c(Cl)c1 | [N][#C][C][=C][N][=C][Branch2][Ring1][#Branch1][N][C][C][C][C@H1][Branch1][=N][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][Ring1][=C][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch1] | N#Cc1cnc4c(Cl)c1.N14CCCC6C1.c16nncn15.C15CC1 |
CHEMBL4943645 | Cc1cc(C(=O)NCc2n[nH]c(=O)[nH]2)ccc1F | [C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1][=C][C][=C][Ring1][S][F] | Cc1cc5ccc1F.c16n[nH]c(=O)[nH]1.C35=O.N34.C46 |
CHEMBL1371953 | CC(C)c1nnc(NC(=O)CCN2C(=O)c3ccccc3C2=O)s1 | [C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][S][Ring2][Ring1][Branch1] | N16C(=O)c2ccccc2C1=O.c17nnc5s1.C4(=O)CC6.CC7C.N45 |
CHEMBL1365815 | CN1CCc2c(sc3nc(SCC(=O)N4CCCCC4)n(-c4ccccc4)c(=O)c23)C1 | [C][N][C][C][C][=C][Branch2][Ring2][O][S][C][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][#Branch2][=Ring2][Ring1][#Branch1][C][Ring2][Ring1][=C] | CN1CCc2c(sc3nc8n7c(=O)c23)C1.N15CCCCC1.c17ccccc1.C6C5=O.S68 |
CHEMBL1365816 | CCCCc1nnc(SCC(=O)Nc2nccs2)n1CC | [C][C][C][C][C][=N][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][N][Ring1][#C][C][C] | c17nnc8n16.c15nccs1.CCCC7.C4C3=O.S48.N35.C6C |
CHEMBL1365817 | CCc1cccc(CC)c1NC1=NS(=O)(=O)c2ccccc21 | [C][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][N][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | N3C1=NS(=O)(=O)c2ccccc21.c14cccc5c13.CC4.C5C |
CHEMBL4943701 | Cc1nc(C)c(C(=O)N2CC[C@@H](O)[C@H]2c2ccc(Cl)cc2)o1 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring2][Ring1][Branch1] | Cc1nc(C)c4o1.N13CCC(O)C15.c15ccc(Cl)cc1.C34=O |
CHEMBL1365818 | Cc1cc(O)nc(N=C(N)Nc2ccc(SC(F)F)cc2)n1 | [C][C][=C][C][Branch1][C][O][=N][C][Branch2][Ring1][#Branch1][N][=C][Branch1][C][N][N][C][=C][C][=C][Branch1][#Branch1][S][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][Branch1] | Cc1cc(O)nc(N=C(N)N3)n1.c13ccc4cc1.S4C(F)F |
CHEMBL1365819 | CCOC(=O)/C(C#N)=C/C1=C(N2CCOCC2)CC(C)(C)OC1 | [C][C][O][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][/C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][=C] | C=5C1=C(N2CCOCC2)CC(C)(C)OC1.C3(=O)C=5C#N.CC4.O34 |
CHEMBL1365820 | COc1ccccc1Cn1cc(C(=O)c2ccc(Cl)cc2)c(=O)c2ccccc21 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | n16cc4c(=O)c2ccccc21.c13ccccc17.c15ccc(Cl)cc1.C45=O.CO3.C67 |
CHEMBL1365821 | C=CCNc1nc(N)c(C(=O)c2ccc3c(c2)OCO3)s1 | [C][=C][C][N][C][=N][C][Branch1][C][N][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][S][Ring1][P] | c17ccc2c(c1)OCO2.c15nc(N)c6s1.C=CC4.C67=O.N45 |
CHEMBL4943772 | O=C(c1cccc(OC(F)F)c1)N1CCn2c(n[nH]c2=O)C1 | [O][=C][Branch1][P][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2][N][C][C][N][C][=Branch1][#Branch1][=N][NH1][C][Ring1][Branch1][=O][C][Ring1][#Branch2] | N13CCn2c(n[nH]c2=O)C1.c15cccc4c1.O4C(F)F.O=C35 |
CHEMBL4943773 | CC1(C)CCCN(C(=O)c2csc(NC(=O)c3cccc(C(F)(F)F)c3)n2)C1 | [C][C][Branch1][C][C][C][C][C][N][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][Ring2][Ring1][C][C][Ring2][Ring1][O] | CC1(C)CCCN4C1.c18cccc9c1.c17csc6n1.C9(F)(F)F.C47=O.C58=O.N56 |
CHEMBL4943774 | Cn1cc(C2CN(C(=O)[C@H]3C[C@@H]3c3ccccc3Cl)CCN2)cn1 | [C][N][C][=C][Branch2][Ring1][#C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][N][Ring2][Ring1][C][C][=N][Ring2][Ring1][#Branch1] | C16CN4CCN1.c17ccccc1Cl.Cn1cc6cn1.C15CC17.C45=O |
CHEMBL1365947 | O=C(C[S+]([O-])CC(=O)NC12CC3CC(CC(C3)C1)C2)Nc1ccc(F)cc1 | [O][=C][Branch2][Ring1][S][C][S+1][Branch1][C][O-1][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | C127CC3CC(CC(C3)C1)C2.O=C4C[S+]([O-])CC5=O.c16ccc(F)cc1.N57.N46 |
CHEMBL1367530 | Cc1ccc(-c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][Ring2][C][=N][N][=C][Branch2][Ring1][=Branch2][S][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][O][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O] | Cc1ccc9cc1.N15CCN7CC1.c19nnc8o1.c17ccccc1.C6C5=O.S68 |
CHEMBL1367652 | C[C@H](CO)NC(=O)[C@H]1C[C@@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1 | [C][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C@H1][Branch2][Ring1][Branch2][N][P][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C56NP(=O)(c1ccccc1)c1ccccc1.c16ccccc1.CC3CO.C14CC15.C24=O.N23 |
CHEMBL4943864 | CCc1nnc2ccc(N3CCC4(CCCCC4)C3)nn12 | [C][C][C][=N][N][=C][C][=C][C][Branch1][P][N][C][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2][=N][N][Ring2][Ring1][Ring1][Ring1][S] | c16nnc2ccc5nn12.N15CCC2(CCCCC2)C1.CC6 |
CHEMBL4943865 | CCCCCNC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl | [C][C][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][Cl] | c15cc(S(C)(=O)=O)ccc1Cl.CCCCC4.C23=O.N24.N35 |
CHEMBL4943866 | COCc1nc(C(=O)OCC2CCC2)cs1 | [C][O][C][C][=N][C][Branch1][=N][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Ring2][=C][S][Ring1][=N] | c17nc6cs1.C18CCC1.C36=O.CO4.C47.O35.C58 |
CHEMBL1367656 | Oc1c(C(O)(c2ccccc2)c2ccc3ccccc3c2O)ccc2ccccc12 | [O][C][=C][Branch2][Ring1][=C][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][=C][C][=C][C][=C][C][=C][Ring2][Ring1][=N][Ring1][=Branch1] | Oc1c4ccc2ccccc12.c16ccc2ccccc2c1O.c15ccccc1.C456O |
CHEMBL1367657 | Fc1ccc(Cn2nnnc2C(c2cccs2)N2CCN(C3CCCCC3)CC2)cc1 | [F][C][=C][C][=C][Branch2][Ring2][Branch1][C][N][N][=N][N][=C][Ring1][Branch1][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][=C] | Fc1ccc9cc1.N14CCN5CC1.n16nnnc17.C15CCCCC1.c18cccs1.C478.C69 |
CHEMBL4944029 | O=S1(=O)CC[C@H](NCCc2cscn2)c2cc(Cl)ccc21 | [O][=S][=Branch1][C][=O][C][C][C@H1][Branch1][O][N][C][C][C][=C][S][C][=N][Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring2] | O=S1(=O)CCC(N3)c2cc(Cl)ccc21.c14cscn1.C3C4 |
CHEMBL4944030 | COc1c2ccc(C(=O)N3CCC(COc4cc(C)ncn4)CC3)cc2nn1C | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][O][C][=C][C][Branch1][C][C][=N][C][=N][Ring1][#Branch1][C][C][Ring1][#C][=C][C][Ring2][Ring1][#Branch1][=N][N][Ring2][Ring1][#Branch2][C] | c17c2ccc9cc2nn1C.N15CCC%10CC1.c18cc(C)ncn1.C59=O.CO7.C6%10.O68 |
CHEMBL4944031 | COc1ccccc1OCc1nc(C)nn1C[C@H]1COCCO1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C@H1][C][O][C][C][O][Ring1][=Branch1] | c13ccccc14.c17nc(C)nn15.C16COCCO1.CO3.O24.C27.C56 |
CHEMBL4944032 | COc1ccc(C[C@H]2CCOC3(CCN(C(=O)Nc4ccccc4)CC3)C2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][C@H1][C][C][O][C][Branch2][Ring1][#Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][O] | C19CCOC2(CCN5CC2)C1.c17ccc%10cc1.c18ccccc1.C56=O.CO7.C9%10.N68 |
CHEMBL4944033 | COc1ccc(CNC(=O)[C@H]2CCCN(c3nnc4ccccn34)C2)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][=C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][#C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O] | c19nnc2ccccn12.c16ccc%11c7c1.C1%10CCCN9C1.C5%10=O.CO6.C8%11.N58.O7C |
CHEMBL4944034 | CCc1cccc(Nc2c(-c3nc(C)no3)cnc3nc(C)ccc23)c1 | [C][C][C][=C][C][=C][C][Branch2][Ring1][#C][N][C][=C][Branch1][O][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][=N][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][P][Ring1][#Branch1][=C][Ring2][Ring1][Branch2] | c15c7cnc2nc(C)ccc12.c16cccc4c1.c17nc(C)no1.CC6.N45 |
CHEMBL4944035 | Cc1cc(C(=O)Nc2nc3ccccc3n2C2CCCC2)nn1C | [C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][C][C][Ring1][Branch1][=N][N][Ring2][Ring1][=Branch1][C] | c15nc2ccccc2n17.Cc1cc6nn1C.C17CCCC1.C46=O.N45 |
CHEMBL4944036 | COCCC(=O)Nc1c(C(=O)OC)n(CCc2c[nH]c3ccccc23)c2ncc(NC3CCN(C(C)C)CC3)cc12 | [C][O][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][N][Branch1][S][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=N][C][=C][Branch1][P][N][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2][C][=C][Ring2][Ring2][C][Ring1][S] | c19c%12n%13c2ncc%10cc12.c15c[nH]c2ccccc12.C1%11CCN8CC1.C7CC6=O.C4%12=O.C%13C5.C8(C)C.CO7.N69.O4C.N%10%11 |
CHEMBL4944037 | Cc1nn(CCO[C@@H]2CCCCO2)c(C)c1Br | [C][C][=N][N][Branch1][N][C][C][O][C@@H1][C][C][C][C][O][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][#C][Br] | Cc1nn5c(C)c1Br.C14CCCCO1.C5C3.O34 |
CHEMBL4944038 | CC(=O)N1CCN(C(=O)c2cnc(-c3ccc4c(c3)CCO4)s2)C(C)(C)C1 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][S][Ring1][=C][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][Branch2] | N15CCN6C(C)(C)C1.c18ccc2c(c1)CCO2.c17cnc8s1.CC5=O.C67=O |
CHEMBL1367658 | Cn1c(C(=O)N2CCCc3ccccc32)cc2sccc21 | [C][N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][C][S][C][=C][C][=Ring1][Branch1][Ring2][Ring1][Ring2] | N14CCCc2ccccc21.Cn1c5cc2sccc21.C45=O |
CHEMBL1369581 | COc1ccc(CNc2nccs2)cc1OC | [C][O][C][=C][C][=C][Branch1][#Branch2][C][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][=N][O][C] | c13ccc7cc14.c16nccs1.CO3.C57.N56.O4C |
CHEMBL4944075 | Cc1cc(C(=O)NC(C)CC2CCCO2)c(F)cc1F | [C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][C][O][Ring1][Branch1][=C][Branch1][C][F][C][=C][Ring2][Ring1][C][F] | Cc1cc5c(F)cc1F.C16CCCO1.C4(C)C6.C35=O.N34 |
CHEMBL1369707 | O=C(CN(C(=O)CNC(=O)c1ccco1)c1ccc2c(c1)OCO2)NC1CCCCC1 | [O][=C][Branch2][Ring2][=Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][=Branch1] | c18ccc2c(c1)OCO2.C19CCCCC1.c1%10ccco1.O=C3C6.C4(=O)C7.N468.C5%10=O.N57.N39 |
CHEMBL1369709 | Cc1cccn2c(=O)c3cc(C(=O)NCC(C)C)sc3nc12 | [C][C][=C][C][=C][N][C][=Branch1][C][=O][C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][S][C][=Ring1][N][N][=C][Ring2][Ring1][Branch1][Ring1][P] | Cc1cccn2c(=O)c3cc6sc3nc12.C5C(C)C.C46=O.N45 |
CHEMBL4944117 | O=C(NCC[C@@H](CCO)c1ccccc1)C(=O)NC1CC1 | [O][=C][Branch2][Ring1][C][N][C][C][C@@H1][Branch1][Ring2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | C4CC6CCO.c16ccccc1.O=C2C3=O.C15CC1.N24.N35 |
CHEMBL4944118 | NC(=O)NCCC(=O)N1CCc2onc(-c3cccc4ccccc34)c2C1 | [N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][O][N][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Ring1][#C][C][Ring2][Ring1][Ring1] | N16CCc2onc8c2C1.c18cccc2ccccc12.C7CC6=O.NC5=O.N57 |
CHEMBL4944119 | Cc1c(Cl)cccc1C(=O)NCC1CCCC12NC(=O)NC2=O | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O] | C16CCCC12NC(=O)NC2=O.Cc1c5cccc1Cl.C35=O.N34.C46 |
CHEMBL1369710 | COc1ccccc1NC(=O)CSc1nc2ccc[nH]c-2n1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][NH1][C][Ring1][=Branch1][=N][Ring1][=Branch2] | c17nc2ccc[nH]c-2n1.c14ccccc16.C3(=O)C5.CO4.N36.S57 |
CHEMBL1372024 | O=C(CCCN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)N1CCCCC1 | [O][=C][Branch2][Ring1][#C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][P][N][C][C][C][C][C][Ring1][=Branch1] | O=C3CCCN1C(=O)c2cccnc2Oc2ccc(Cl)cc21.N13CCCCC1 |
CHEMBL1372026 | CCCCCn1c(CCCNC(=O)c2ccccc2)nc2ccccc21 | [C][C][C][C][C][N][C][Branch1][P][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | n16c7nc2ccccc21.c15ccccc1.CCCCC6.C7CC4.C35=O.N34 |
CHEMBL1372028 | Brc1ccc2cccnc2c1 | [Br][C][=C][C][=C][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2] | Brc1ccc2cccnc2c1 |
CHEMBL4944146 | O=C(Nc1cc[nH]n1)c1ccc2[nH]cnc2c1 | [O][=C][Branch1][=Branch2][N][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2] | c15ccc2[nH]cnc2c1.c14cc[nH]n1.O=C35.N34 |
CHEMBL4944147 | COc1ccc2ccn([C@@H](C)C(=O)N3CCN(C(C)=O)CC3)c(=O)c2c1 | [C][O][C][=C][C][=C][C][=C][N][Branch2][Ring1][Branch2][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][C][=Branch1][C][=O][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2] | c16ccc2ccn7c(=O)c2c1.N14CCN5CC1.C7(C)C4=O.C5(C)=O.CO6 |
CHEMBL4944148 | Cc1noc(C)c1CNC[C@H]1CN(C2CC2)CCO1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][C@H1][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][O][Ring1][=Branch2] | Cc1noc(C)c17.C16CN5CCO1.C15CC1.C37.N34.C46 |
CHEMBL4944149 | CC(C)(C)C1CCC(O)(CNC(=O)NC2CCC(O)CC2)CC1 | [C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch1][C][O][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] | C17CCC8(O)CC1.C16CCC(O)CC1.CC7(C)C.C34=O.C58.N35.N46 |
CHEMBL4944150 | CC(C)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C(=O)Nc1cccc(Cl)c1 | [C][C][Branch1][C][C][C][N][Branch2][Ring1][S][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C@@H1][Ring1][=Branch2][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | N13CCc2sccc2C1C6.c17ccc(F)cc1.c1%10cccc(Cl)c1.CC(C)C8.C9C3=O.N489.C45=O.O67.N5%10 |
CHEMBL1372037 | COc1ccc2[nH]cc(CCNc3ncncc3-c3cccnc3)c2c1 | [C][O][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][Ring2][C][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2] | c14ccc2[nH]cc7c2c1.c16ncncc18.c18cccnc1.C7C5.CO4.N56 |
CHEMBL1372038 | CCOc1ccc(Cn2nnc(C(=O)NCCc3ccc(Cl)cc3)c2N)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#C][C][N][N][=N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][P][N][C][=C][Ring2][Ring1][=Branch2] | c16ccc%10cc1.n19nnc8c1N.c1%11ccc(Cl)cc1.C48=O.C7C%11.CC5.O56.C9%10.N47 |
CHEMBL1372040 | Cn1cccc1/C=C1\SC(=S)N(NC(=O)c2ccccc2Cl)C1=O | [C][N][C][=C][C][=C][Ring1][Branch1][/C][=C][\S][C][=Branch1][C][=S][N][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][S][=O] | C1=4SC(=S)N(NC3=O)C1=O.Cn1cccc1C=4.c13ccccc1Cl |
CHEMBL4944212 | CCC[C@]1(CO)CCN(Cc2csc(CCC(C)C)n2)C1 | [C][C][C][C@][Branch1][Ring1][C][O][C][C][N][Branch2][Ring1][C][C][C][=C][S][C][Branch1][Branch2][C][C][C][Branch1][C][C][C][=N][Ring1][#Branch2][C][Ring2][Ring1][C] | C167CCN3C1.c14csc5n1.C5CC(C)C.CCC6.C7O.C34 |
CHEMBL4944213 | COc1cccc(NC(=O)c2n[nH]c3c2CCc2ccccc2-3)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1] | c17n[nH]c2c1CCc1ccccc1-2.c15cccc6c1.C47=O.CO5.N46 |
CHEMBL4944214 | O=C(NC1CCCCC1)[C@H](Cc1ccccc1)n1cnnn1 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1] | O=C2C4C5.C13CCCCC1.c15ccccc1.n14cnnn1.N23 |
CHEMBL4944215 | O=C(c1cncc(N2CC[C@H](CO)[C@@H](O)C2)n1)N1CCCCC1 | [O][=C][Branch2][Ring1][#Branch2][C][=C][N][=C][C][Branch1][S][N][C][C][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][Ring1][=Branch2][=N][Ring1][#C][N][C][C][C][C][C][Ring1][=Branch1] | N14CCC6C(O)C1.c15cncc4n1.N13CCCCC1.O=C35.C6O |
CHEMBL1365692 | C=CCn1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21 | [C][=C][C][N][C][Branch1][C][N][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][Ring2][Ring1][=Branch1] | n14c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21.C=CC4 |
CHEMBL1365693 | CN(C)c1ccc(C2Nc3ccccc3C(=O)N2NS(=O)(=O)c2ccccc2)cc1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][O] | C15Nc2ccccc2C(=O)N1NS(=O)(=O)c1ccccc1.c14ccc5cc1.CN4C |
CHEMBL1365694 | O=C(CSc1ccc2nnc(-c3cccc(F)c3)n2n1)NCc1ccco1 | [O][=C][Branch2][Ring1][=N][C][S][C][C][=C][C][=N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Ring1][N][N][=Ring1][S][N][C][C][=C][C][=C][O][Ring1][Branch1] | c18ccc2nnc9n2n1.c19cccc(F)c1.c17ccco1.O=C4C6.S68.N45.C57 |
CHEMBL1365695 | O=C(CCn1c(=O)sc2ccccc21)NCc1ccccc1 | [O][=C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | n15c(=O)sc2ccccc21.c16ccccc1.O=C3CC5.N34.C46 |
CHEMBL4944257 | c1csc(-c2cnc(CN3CCCOc4ccccc43)o2)c1 | [C][=C][S][C][Branch2][Ring1][#Branch2][C][=C][N][=C][Branch1][P][C][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][O][Ring1][P][=C][Ring2][Ring1][=Branch1] | N15CCCOc2ccccc21.c17cnc6o1.c1csc7c1.C56 |
CHEMBL4944264 | COc1ccc(OC)c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][O][Ring1][#Branch2][=C][Ring2][Ring1][#C] | S7(=O)(=O)c1cc2c(cc1C)NC(=O)CO2.c15ccc6c8c1.C19CCCN17.C49=O.CO5.O6C.N48 |
CHEMBL1365696 | CCC(C)[C@@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2cccc(C)c2)o1 | [C][C][C][Branch1][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][N][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][Ring1][S] | c17nnc(S(=O)(=O)C8)o1.c18cccc(C)c1.CCC(C)C67.C5(C)(C)C.C34=O.N46.O35 |
CHEMBL1365822 | CCN(CC)CCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N(C)C)cc2c1=O | [C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][C][Ring2][Ring1][C][=O] | c19cn%10c2ccc(S8(=O)=O)cc2c1=O.N456.C6C7.C39=O.N8(C)C.CC4.C5C.N37.C%10C |
CHEMBL1365823 | O=C(NC1CCCCC1)Sc1ccc(Cl)cc1 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14ccc(Cl)cc1.C13CCCCC1.O=C2S4.N23 |
CHEMBL1365824 | Cc1cccc(NC(=O)c2c(C)cc(=O)oc2C)n1 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][Branch2][C][=N][Ring2][Ring1][C] | c15c(C)cc(=O)oc1C.Cc1cccc4n1.C35=O.N34 |
CHEMBL1367663 | CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cc(C(C)(C)C)ccn2c1C(=O)c1ccc(OC)c(OC)c1 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][N][Ring1][#Branch2][C][=Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1]... | CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cc7ccn2c15.c16ccc3c4c1.C7(C)(C)C.C56=O.O3C.O4C |
CHEMBL4944301 | CNC(=NCCOc1ccc(F)c(F)c1)NC | [C][N][C][=Branch2][Ring1][Ring1][=N][C][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C] | CNC(=NCC2)NC.c13ccc(F)c(F)c1.O23 |
CHEMBL4944302 | CC[C@H](C)Oc1ccccc1CN1CCn2nc(C#N)cc2C1 | [C][C][C@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][N][N][=C][Branch1][Ring1][C][#N][C][=C][Ring1][#Branch1][C][Ring1][O] | N15CCn2nc(C#N)cc2C1.c14ccccc16.CCC3C.O34.C56 |
CHEMBL4944303 | COc1ccc(OCC(=O)Nc2ccc(N3CCn4c(nc5ccccc54)C3)cc2Cl)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][C][N][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][=N][C][=C][Ring2][Ring1][Ring1][Cl][C][=C][Ring2][Ring1][#C] | N1%11CCn2c(nc3ccccc32)C1.c1%10ccc%11cc1Cl.c18ccc9cc1.C7C6=O.CO8.O79.N6%10 |
CHEMBL1367664 | C=CCOn1c(=O)c(-c2ccc(OC)c(OC)c2)[n+]([O-])c2ccccc21 | [C][=C][C][O][N][C][=Branch1][C][=O][C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | O3n1c(=O)c6[n+]([O-])c2ccccc21.c16ccc4c5c1.C=CC3.O4C.O5C |
CHEMBL1367665 | CSc1nc2[nH]c3c(c2c2nnnn12)CCCC3 | [C][S][C][=N][C][NH1][C][=C][Branch1][=N][C][=Ring1][Branch1][C][=N][N][=N][N][Ring1][N][Ring1][Branch1][C][C][C][C][Ring1][N] | c14nc2[nH]c3c(c2c2nnnn12)CCCC3.CS4 |
CHEMBL1367667 | NC(=O)c1ccsc1NC(=O)COC(=O)Cc1ccccc1Cl | [N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c17ccccc1Cl.c16ccsc15.C3(=O)C4.C2(=O)C7.NC6=O.N35.O24 |
CHEMBL1367794 | CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(-c3csc(C)n3)s2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][S][Ring1][O][C][=C][Ring2][Ring1][Branch1] | S5(=O)(=O)c1ccc8s1.c16ccc7cc1.c18csc(C)n1.CC4=O.N46.N57 |
CHEMBL4944353 | CN1CCN(c2nc(CS(=O)(=O)c3ccccc3)cs2)CC1 | [C][N][C][C][N][Branch2][Ring1][#Branch2][C][=N][C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][#C][C][C][Ring2][Ring1][Branch1] | C5S(=O)(=O)c1ccccc1.CN1CCN4CC1.c14nc5cs1 |
CHEMBL4944354 | CC(C)Cn1c(-c2cccc(C(=O)NCCN3CCCC3)c2)nc2cccnc21 | [C][C][Branch1][C][C][C][N][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][N][C][C][C][C][Ring1][Branch1][=C][Ring1][S][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2] | n18c9nc2cccnc21.c19cccc7c1.N16CCCC1.CC(C)C8.C47=O.C5C6.N45 |
CHEMBL4944355 | Cc1cccc(-c2noc([C@@H]3Cc4[nH]cnc4CN3C(=O)c3ccccc3C(=O)O)n2)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][=N][O][C][Branch2][Ring1][#C][C@@H1][C][C][NH1][C][=N][C][=Ring1][Branch1][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][=N][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][#C] | C18Cc2[nH]cnc2CN15.Cc1cccc9c1.c16ccccc17.c19noc8n1.C56=O.C7(=O)O |
CHEMBL4944356 | C#CCN(Cc1ccco1)C(=O)[C@H]1CCOC1 | [C][#C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C@H1][C][C][O][C][Ring1][Branch1] | c16ccco1.C15CCOC1.C#CC3.N234.C25=O.C46 |
CHEMBL1367795 | CN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)C2CCCCC2)s1 | [C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][S][Ring1][=C] | S4(=O)(=O)c1nnc5s1.c16ccccc1.C17CCCCC1.CN46.C37=O.N35 |
CHEMBL1367796 | CS(=O)(=O)N(C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)C1CCCCC1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][C][C][C][Ring1][=Branch1] | C12%10CC3CC(CC(C3)C1)C2.C19CCCCC1.CS8(=O)=O.N489.C45=O.C67=O.N56.N7%10 |
CHEMBL1369715 | CCN(CC)C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1Cl | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][S][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c19nc2ccsc2c(=O)n17.c18ccccc1Cl.C3(=O)C6.N345.CC4.C5C.S69.C78 |
CHEMBL1369716 | CCOC(=O)c1c(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)sc2c1CCCC2 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][Branch1][#C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][S][=O][S][C][=C][Ring2][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1] | c16c8sc2c1CCCC2.N18C(=O)CC9C1=O.c1%10ccccc17.C46=O.C7(=O)O.CC5.O45.S9%10 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.