ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4941680 | O=C(CCCc1ccccc1)Nc1n[nH]c([C@@H]2CCCO2)n1 | [O][=C][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][NH1][C][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][=N][Ring1][#Branch2] | O=C3CCC5.c15ccccc1.c14n[nH]c6n1.C16CCCO1.N34 |
CHEMBL4941683 | Cc1n[nH]c(=O)c2cc(S(=O)(=O)NCc3ccco3)cn12 | [C][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][N][Ring2][Ring1][Ring2][Ring1][#C] | Cc1n[nH]c(=O)c2cc(S5(=O)=O)cn12.c16ccco1.N45.C46 |
CHEMBL1364538 | CC(=O)N1CCC2(CCN(Cc3nccs3)CC2)CC1 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][C][N][Branch1][=Branch2][C][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][N][C][C][Ring1][P] | N14CCC2(CC1)CCN5CC2.c16nccs1.CC4=O.C56 |
CHEMBL1364539 | CCOC(=O)C(N)CSC1CC(=O)N(c2ccc(OCC)cc2)C1=O | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][N][C][S][C][C][C][=Branch1][C][=O][N][Branch1][=C][C][=C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2][C][Ring1][#C][=O] | C19CC(=O)N8C1=O.c18ccc6cc1.C3(=O)C(N)C7.CC4.O34.S79.O56.C5C |
CHEMBL1364540 | O=C(NCc1ccccc1F)C1CCCN1C(=O)Nc1ccccc1 | [O][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18ccccc1F.C17CCCN13.c16ccccc1.O=C27.C34=O.N25.C58.N46 |
CHEMBL4941689 | CCn1ccc2cc(CCC(=O)NC3CCCC3)ccc21 | [C][C][N][C][=C][C][=C][C][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][Ring1] | n16ccc2cc7ccc21.C7CC4=O.C15CCCC1.CC6.N45 |
CHEMBL4941690 | Cc1c(C(=O)N2CCN([C@H]3CN4CCC3CC4)CC2)[nH]c2c(F)cccc12 | [C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C@H1][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][C][Ring1][=C][NH1][C][=C][Branch1][C][F][C][=C][C][=C][Ring2][Ring1][#Branch2][Ring1][#Branch1] | Cc1c7[nH]c2c(F)cccc12.C16CN2CCC1CC2.N15CCN6CC1.C57=O |
CHEMBL4941691 | CC[C@H]1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)CCO1 | [C][C][C@H1][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][O][Ring2][Ring1][Ring1] | S4(=O)(=O)c1ccc2c(c1)OCCO2.C15CN4CCO1.CC5 |
CHEMBL1364543 | CCCn1c(SC(C)C(=O)N2CCOCC2)nc2ccc(Br)cc2c1=O | [C][C][C][N][C][Branch2][Ring1][C][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring2][Ring1][=Branch1][=O] | n15c6nc2ccc(Br)cc2c1=O.N13CCOCC1.C4(C)C3=O.CCC5.S46 |
CHEMBL1364544 | CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cc2c(s1)CCCCC2 | [C][C][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][C][Ring1][Branch2] | c18cc2c(s1)CCCCC2.c17ccccc19.C6C3=O.C9(F)(F)F.N456.C48=O.CC5.N37 |
CHEMBL1364801 | C=CCC(CC(O)COCCC)C(=O)NN=C(S)Nc1ccccc1 | [C][=C][C][C][Branch1][O][C][C][Branch1][C][O][C][O][C][C][C][C][=Branch1][C][=O][N][N][=C][Branch1][C][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | C=CCC(CC(O)C2)C(=O)NN=C(S)N4.c14ccccc1.C3CC.O23 |
CHEMBL4941704 | Cc1ncsc1CNC1CCCCC1CCCO | [C][C][N][=C][S][C][=Ring1][Branch1][C][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][O] | C13CCCCC15.Cc1ncsc14.C5CCO.C24.N23 |
CHEMBL4941705 | Cc1cc(=O)n2ccn(Cc3nc(C4CC4)cs3)c2n1 | [C][C][=C][C][=Branch1][C][=O][N][C][=C][N][Branch1][S][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][S][Ring1][Branch2][C][Ring1][=C][=N][Ring2][Ring1][Ring1] | Cc1cc(=O)n2ccn5c2n1.c16nc7cs1.C17CC1.C56 |
CHEMBL4941706 | COc1ccc(NC(=O)NC[C@H](C)Oc2ccccc2F)nn1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=N][Ring2][Ring1][Branch1] | c16ccc9nn1.c17ccccc1F.C8C5C.C34=O.CO6.N39.N48.O57 |
CHEMBL4941707 | CC1CC1c1nc(C#N)c(N2CCOCC2)o1 | [C][C][C][C][Ring1][Ring1][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][O][Ring1][=N] | c14nc(C#N)c3o1.N13CCOCC1.CC1CC14 |
CHEMBL1364802 | CN(Cc1ccc2nsnc2c1)Cc1nc(Cc2cccc(F)c2)no1 | [C][N][Branch1][#C][C][C][C][=C][C][=N][S][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][C][=N][C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][O][Ring1][=N] | c17ccc2nsnc2c1.c18cccc(F)c1.c15nc6no1.CN34.C37.C45.C68 |
CHEMBL1364804 | CCC(C)NC(=O)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][S][N][=C][Ring1][=Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | S6(=O)(=O)c1cccc2nsnc12.c17ccccc1.C3(=O)C57.CCC4C.N34.N56 |
CHEMBL1364805 | CCN(C(=O)c1cnc(OC)cc1C(F)(F)F)c1ccc(Cl)cc1 | [C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16cnc3cc17.c15ccc(Cl)cc1.C7(F)(F)F.N245.C26=O.CC4.O3C |
CHEMBL4940967 | Cc1cc([C@H](C)NCCc2ccccn2)oc1C | [C][C][C][=C][Branch1][S][C@H1][Branch1][C][C][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][O][C][=Ring1][S][C] | Cc1cc5oc1C.c16ccccn1.C35C.C4C6.N34 |
CHEMBL4940968 | CC(C)c1cc(C(=O)N2CCCCC[C@H]2c2noc(-c3cnn(C)c3)n2)nn1C | [C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][C][C][C][C@H1][Ring1][#Branch1][C][=N][O][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=N][Ring1][O][=N][N][Ring2][Ring1][=Branch2][C] | N14CCCCCC17.c16cc5nn1C.c17noc8n1.c18cnn(C)c1.CC6C.C45=O |
CHEMBL4940969 | CC(C)=CCNC(=O)N[C@H]1CCCOCC1 | [C][C][Branch1][C][C][=C][C][N][C][=Branch1][C][=O][N][C@H1][C][C][C][O][C][C][Ring1][#Branch1] | C15CCCOCC1.CC=6C.C=6C4.C23=O.N24.N35 |
CHEMBL4940970 | Cc1cc(-c2noc(C3CCOC(C)C3)n2)cc(N)n1 | [C][C][=C][C][Branch2][Ring1][Branch1][C][=N][O][C][Branch1][N][C][C][C][O][C][Branch1][C][C][C][Ring1][#Branch1][=N][Ring1][N][=C][C][Branch1][C][N][=N][Ring2][Ring1][Ring1] | Cc1cc5cc(N)n1.C14CCOC(C)C1.c15noc4n1 |
CHEMBL1364806 | COc1cc(Cl)c(NC(=O)CN(C)S(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCC4)c(OC)c1 | [C][O][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][NH1][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][C][C][Ring1][Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#C] | S9(=O)(=O)c1ccc2[nH]c3c(c2c1)CCCC3.c16cc7c%10c(Cl)c1.C5(=O)C8.N89C.CO6.N5%10.O7C |
CHEMBL1364807 | CCC1=NN(C(=O)c2ccc(Cl)cc2)C(O)(c2ccc(C)cc2)C1 | [C][C][C][=N][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][=Branch1] | CCC1=NN(C3=O)C4(O)C1.c13ccc(Cl)cc1.c14ccc(C)cc1 |
CHEMBL1364808 | O=C1C(c2ccccn2)=[N+]([O-])c2ccccc21 | [O][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] | O=C1C(c2ccccn2)=[N+]([O-])c2ccccc21 |
CHEMBL1365197 | CCCN1C(=O)SC(CC(=O)Nc2ccccc2)C1=O | [C][C][C][N][C][=Branch1][C][=O][S][C][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=O] | N15C(=O)SC6C1=O.c14ccccc1.C6C3=O.CCC5.N34 |
CHEMBL4941003 | C#CCCC1(CCC(=O)N2CCN(CCOC)[C@@H](C)C2)N=N1 | [C][#C][C][C][C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][O][C][C@@H1][Branch1][C][C][C][Ring1][O][N][=N][Ring2][Ring1][C] | N13CCN5C(C)C1.C7CC3=O.C#CCC6.C167N=N1.C5C4.O4C |
CHEMBL4941004 | Cc1ccc(NC(=O)[C@H]2CC(=O)N(c3n[nH]c4cccc(F)c34)C2)cc1C | [C][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][P][C][=N][NH1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch2][Ring1][#Branch1][C][Ring1][S][C][=C][Ring2][Ring1][=Branch2][C] | c18n[nH]c2cccc(F)c12.Cc1ccc6cc1C.C17CC(=O)N8C1.C57=O.N56 |
CHEMBL4941005 | CCCc1cc(NCCn2cnc(C)c2C)nc(C)n1 | [C][C][C][C][=C][C][Branch1][#C][N][C][C][N][C][=N][C][Branch1][C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][C][C][=N][Ring1][P] | c16cc4nc(C)n1.n15cnc(C)c1C.CCC6.C3C5.N34 |
CHEMBL1365198 | COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1C1CC1 | [C][O][C][/C][=C][/C][=C][C][=C][C][=Branch1][C][=O][C][Branch1][C][C][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=Branch1][C][=O][C][Ring2][Ring1][=Branch1][=C][N][Ring2][Ring1][#Branch2][C][C][C][Ring1][Ring1] | C=%10C1=CC2=CC(=O)C7(C)C(=O)C2=CN18.c19cnc2ccccc2n1.C6C=%10.C59=O.C18CC1.CO6.O57 |
CHEMBL1365201 | O=S(=O)(c1ccc(OCC(O)CN2CCN(c3ccccc3Cl)CC2)cc1)N1CCOCC1 | [O][=S][=Branch1][C][=O][Branch2][Ring2][#Branch1][C][=C][C][=C][Branch2][Ring1][O][O][C][C][Branch1][C][O][C][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=N][C][=C][Ring2][Ring1][Branch2][N][C][C][O][C][C][Ring1][=Branch1] | O=S7(=O)c1ccc5cc1.N16CCN8CC1.c18ccccc1Cl.N17CCOCC1.C4C(O)C6.O45 |
CHEMBL4941015 | O=C(Cn1cc(S(=O)(=O)N2CCCCC2)ccc1=O)Nc1ccccc1 | [O][=C][Branch2][Ring1][N][C][N][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][Ring1][#C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | n16cc(S4(=O)=O)ccc1=O.N14CCCCC1.c15ccccc1.O=C3C6.N35 |
CHEMBL4941016 | O=C(O)c1ccccc1CN1C[C@@H]2Oc3c(F)ccc(F)c3O[C@@H]2C1 | [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C@@H1][O][C][=C][Branch1][C][F][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][O][C@@H1][Ring1][N][C][Ring1][#C] | N14CC2Oc3c(F)ccc(F)c3OC2C1.c15ccccc16.O=C5O.C46 |
CHEMBL4941017 | CN(C)S(=O)(=O)N(Cc1ccco1)Cc1nn(C)c2c1CCC2 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Branch1] | c16nn(C)c2c1CCC2.CN(C)S(=O)(=O)N34.c15ccco1.C35.C46 |
CHEMBL4941018 | O=C1CN(C2CC2)C(=O)[C@H](c2ccccc2Br)N1 | [O][=C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][Ring1][P] | O=C1CN3C(=O)C4N1.c14ccccc1Br.C13CC1 |
CHEMBL4941019 | CC[C@@H](C)[C@@H]1NC(=O)N(C2CCS(=O)(=O)C2)C1=O | [C][C][C@@H1][Branch1][C][C][C@@H1][N][C][=Branch1][C][=O][N][Branch1][=C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][Ring1][=N][=O] | C13NC(=O)N4C1=O.C14CCS(=O)(=O)C1.CCC3C |
CHEMBL1365203 | COc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3ccc(NC(=O)c4ccccn4)cc3)C2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][#C][C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][P] | c17ccc(S8(=O)=O)cc1.N18CCCC%12C1.c19ccc%10cc1.c1%11ccccn1.C5%12=O.C6%11=O.CO7.N59.N6%10 |
CHEMBL1365205 | O=C(NCCc1ccccc1)c1cccc(N2CCCC2=O)c1 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N] | c15cccc7c1.c16ccccc1.N17CCCC1=O.O=C35.C4C6.N34 |
CHEMBL1365723 | CCCCCCC(=O)Nc1ccc(Br)cn1 | [C][C][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1] | CCCCCCC2=O.c13ccc(Br)cn1.N23 |
CHEMBL4939250 | NC(=O)Cc1nc(-c2ccc(O)c(F)c2)n(CCO)n1 | [N][C][=Branch1][C][=O][C][C][N][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][F][=C][Ring1][Branch2][N][Branch1][Ring2][C][C][O][N][=Ring1][S] | c15ccc(O)c(F)c1.c14nc5n3n1.NC(=O)C4.C3CO |
CHEMBL4939251 | CCn1cc(CNC(=O)c2ccc3nc(-c4ccc(F)cc4)cn3c2)cn1 | [C][C][N][C][=C][Branch2][Ring1][P][C][N][C][=Branch1][C][=O][C][C][=C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][N][Ring1][N][C][=Ring1][S][C][=N][Ring2][Ring1][=Branch2] | c17ccc2nc%10cn2c1.c1%10ccc(F)cc1.n18cc9cn1.C57=O.CC8.C69.N56 |
CHEMBL4939252 | CC1CC(=O)N(CC(O)COc2cccc3[nH]ccc23)C1=O | [C][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][Ring2][Ring1][Ring2][=O] | c15cccc2[nH]ccc12.CC1CC(=O)N6C1=O.C6C(O)C4.O45 |
CHEMBL4939253 | COc1ccc2cc(C(=O)N3CCN(c4ccccn4)CC3)ccc2c1 | [C][O][C][=C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2] | c16ccc2cc8ccc2c1.N15CCN7CC1.c17ccccn1.C58=O.CO6 |
CHEMBL5070213 | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(F)(F)CC3)C2)cc1 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2][C][Ring1][S][C][=C][Ring2][Ring1][=Branch2] | S7(=O)(=O)c1ccc(S8(=O)=O)cc1.N14CCC(F)(F)CC1.N18CCCC9C1.N567.C49=O.CC5.C6C |
CHEMBL1365725 | COc1cccc(-n2c(C)c3c(OC)cccc(=O)c3c2C)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][Branch1][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][C][=Branch1][C][=O][C][Ring1][#Branch2][=C][Ring1][=C][C][=C][Ring2][Ring1][Branch1] | n16c(C)c2c5cccc(=O)c2c1C.c14cccc6c1.CO4.O5C |
CHEMBL4930035 | CCOc1ccccc1C1=CCNCC1 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][N][C][C][Ring1][=Branch1] | c13ccccc1C1=CCNCC1.CC2.O23 |
CHEMBL4930036 | CCCOC(=O)N[C@@H](CC)COC(=O)Nc1cc(C)ccc1C | [C][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C] | c19cc(C)ccc1C.C8(C7)CC.CCC6.C24=O.C35=O.O26.N48.O37.N59 |
CHEMBL4930037 | CCOC1CC(NC(C)C2CN(C)CCO2)C1(C)C | [C][C][O][C][C][C][Branch1][P][N][C][Branch1][C][C][C][C][N][Branch1][C][C][C][C][O][Ring1][#Branch1][C][Ring1][=C][Branch1][C][C][C] | C14CC6C1(C)C.C17CN(C)CCO1.C57C.CC3.O34.N56 |
CHEMBL1365728 | CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)OC(=O)c1cccnc1Cl | [C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl] | c19cc%11sc18.c1%10cccnc1Cl.c1%11ccccc1.C5(=O)C7C.C39=O.C4%10=O.CC6.O36.N58.O47 |
CHEMBL1365729 | Cc1ccc(C(=O)NC2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S][C][=C][Ring2][Ring1][=Branch2] | S5(=O)(=O)c1ccc(F)cc1.Cc1ccc7cc1.C16CCN5CC1.C47=O.N46 |
CHEMBL1365730 | O=C(NCCc1ccccn1)c1cncc(Br)c1 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c14cncc(Br)c1.c15ccccn1.O=C24.C3C5.N23 |
CHEMBL1365731 | COC(=O)c1ccc(NC(=O)CCCN2C(=O)NC(C)(C)C2=O)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=O][C][=C][Ring2][Ring1][Branch1] | N17C(=O)NC(C)(C)C1=O.c16ccc5cc1.C4(=O)CCC7.C36=O.CO3.N45 |
CHEMBL4937690 | C[C@H](NC(=O)c1ccccc1)C(C)(C)C | [C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] | CC3C(C)(C)C.c14ccccc1.C24=O.N23 |
CHEMBL4937691 | Cc1csc(CN(C)c2ncccc2C(=O)N2CCCCC2)n1 | [C][C][=C][S][C][Branch2][Ring1][#Branch2][C][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | c15ncccc16.Cc1csc7n1.N13CCCCC1.N45C.C36=O.C47 |
CHEMBL4937692 | CN(C(=O)c1scc2c1CCCC2)[C@H]1COC[C@@H]1O | [C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C@H1][C][O][C][C@@H1][Ring1][Branch1][O] | c15scc2c1CCCC2.C14COCC1O.CN34.C35=O |
CHEMBL4937693 | CCCC(=O)N1CCN(c2cc(-n3ccc(C)n3)ncn2)CC1 | [C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][=C][C][Branch1][O][N][C][=C][C][Branch1][C][C][=N][Ring1][=Branch1][=N][C][=N][Ring1][N][C][C][Ring2][Ring1][C] | N14CCN5CC1.c15cc6ncn1.n16ccc(C)n1.CCCC4=O |
CHEMBL1366252 | CC(=O)Oc1c(Br)cc(N(C(C)=O)S(=O)(=O)c2ccccc2)c2ccccc12 | [C][C][=Branch1][C][=O][O][C][=C][Branch1][C][Br][C][=C][Branch2][Ring1][Branch2][N][Branch1][=Branch1][C][Branch1][C][C][=O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][Branch2][Ring1][=Branch1] | c15c(Br)cc7c2ccccc12.S6(=O)(=O)c1ccccc1.CC3=O.N467.C4(C)=O.O35 |
CHEMBL1366375 | O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccccc1 | [O][=C][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][C][Ring1][O][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | N16C(=O)C2C3C=CC(C3)C2C1=O.c15ccccc1.O=C4CC6.N45 |
CHEMBL4937759 | CNC(=O)CCOC(=O)C1CCCCCC1 | [C][N][C][=Branch1][C][=O][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][#Branch1] | C15CCCCCC1.C3(=O)CC4.C25=O.CN3.O24 |
CHEMBL4937760 | Nc1cnn(Cc2nc(-c3ccsc3)no2)c1 | [N][C][C][=N][N][Branch2][Ring1][C][C][C][=N][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][O][Ring1][#Branch2][C][=Ring1][S] | Nc1cnn4c1.c15nc6no1.c16ccsc1.C45 |
CHEMBL4937761 | COc1ccc(CN(C)[C@H]2CCc3nn(C)c(=O)n3CC2)c(Cl)c1OC | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][Branch1][C][C][C@H1][C][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][Ring1][N][C][Branch1][C][Cl][=C][Ring2][Ring1][=Branch1][O][C] | C17CCc2nn(C)c(=O)n2CC1.c14ccc8c(Cl)c15.N67C.CO4.C68.O5C |
CHEMBL4937762 | O=S(=O)(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCOCC1)c1cccs1 | [O][=S][=Branch1][C][=O][Branch2][Ring1][=Branch2][N][C][C@H1][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] | O=S3(=O)c1cccs1.C15OC6C(O)C14.N14CCOCC1.N23.C25.C6O |
CHEMBL4937763 | CCOc1ccc(NCC(=O)n2nc(C)cc2C)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][C][=Branch1][C][=O][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][P] | C5C(=O)n1nc(C)cc1C.c14ccc6cc1.CC3.O34.N56 |
CHEMBL4937764 | COc1ccc(CNC(=O)CCN2C=Cc3cc(OC)c(OC)cc3CC2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][P][C][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][C][Ring1][#C][=O][C][=C][Ring2][Ring1][N] | N19C=Cc2cc6c7cc2CC1=O.c15ccc%10cc1.C4(=O)CC9.CO5.C8%10.N48.O6C.O7C |
CHEMBL4937765 | Cc1cccc(CN2CCCn3cccc3[C@H]2c2cccc(Oc3ccccc3)c2)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][N][C][C][C][N][C][=C][C][=C][Ring1][Branch1][C@H1][Ring1][#Branch2][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][=C][Ring2][Ring1][=C] | N16CCCn2cccc2C1c1cccc4c1.Cc1cccc7c1.c15ccccc1.C67.O45 |
CHEMBL4937766 | O=C(NCCNC(=O)c1cc2cccc(F)c2o1)c1ccc(O)cc1 | [O][=C][Branch2][Ring1][=Branch2][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | c17cc2cccc(F)c2o1.c18ccc(O)cc1.O=C38.C5C6.C47=O.N35.N46 |
CHEMBL1366376 | CCOc1ccccc1-c1noc(CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)n1 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][Branch2][Ring1][#C][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][=Branch2] | c15ccccc1%10.c19nnc%11n18.c18ccc(F)cc1.c1%10noc7n1.c1%11ccncc1.CC4.O45.C67.S69 |
CHEMBL1366377 | COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccc(CNC(=O)CO)cc2)cc1COc1ccc(NC(C)=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][=C][C][=C][Branch1][=Branch2][C][N][C][=Branch1][C][=O][C][O][C][=C][Ring1][N][C][=C][Ring2][Ring1][=C][C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2] | C17Nc2ccccc2C(=O)N1%14.c1%10ccc7cc16.c1%15ccc5cc1.c1%11ccc%13cc1.C4(=O)CO.C8(C)=O.CO%10.C%14%15.C%125.N4%12.C96.O9%11.N8%13 |
CHEMBL1366378 | FC(F)(F)c1cccc(-c2nnc(-c3ccccc3)c(N3CCOCC3)n2)c1 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][Branch2][Ring1][=C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2] | c16nnc7c4n1.c15cccc6c1.c17ccccc1.N14CCOCC1.FC5(F)F |
CHEMBL1366379 | CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)C1c1ccc(F)cc1 | [C][N][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | CN1C(=O)C(O)=C(C3=O)C14.c13ccc(Br)cc1.c14ccc(F)cc1 |
CHEMBL4937819 | CC(=O)Oc1c(C)cc(CN[C@@H](C)Cn2cccn2)cc1C | [C][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][C][=C][Branch1][#C][C][N][C@@H1][Branch1][C][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][P][C] | c14c(C)cc8cc1C.n17cccn1.C6(C)C7.CC3=O.O34.C58.N56 |
CHEMBL4937820 | Nc1nnc(Cc2ccc3c(c2)OCCO3)o1 | [N][C][=N][N][=C][Branch2][Ring1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][O][Ring1][S] | c15ccc2c(c1)OCCO2.Nc1nnc4o1.C45 |
CHEMBL4937821 | CC(C)n1cc(S(=O)(=O)N(C)c2nsc3ccccc23)cn1 | [C][C][Branch1][C][C][N][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=N][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=N][Ring2][Ring1][Ring1] | n16cc(S4(=O)=O)cn1.c15nsc2ccccc12.CC6C.N45C |
CHEMBL4937822 | Cc1cnc2c(cnn2CC(=O)NCc2cccc(N3CC=CC3)c2)c1 | [C][C][=C][N][=C][C][Branch2][Ring1][=C][C][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Branch2][N][C][C][=C][C][Ring1][Branch1][=C][Ring1][O][=C][Ring2][Ring1][=Branch2] | Cc1cnc2c(cnn27)c1.c18cccc6c1.N16CC=CC1.C7C4=O.N45.C58 |
CHEMBL1367034 | COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](N(C)CC#CCO)CC2 | [C][O][C][=C][C][=C][Branch1][O][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch2][C@@H1][Branch1][#Branch2][N][Branch1][C][C][C][C][#C][C][O][C][C][Ring2][Ring1][N] | c13cc2c(c4c15)-c1ccc6c(=O)cc1C(N7C)CC2.C7C#CCO.CO3.O4C.O5C.O6C |
CHEMBL1093171 | Nc1cccc2c1C[C@@H](N1CCC(C(=O)c3ccc(Br)s3)CC1)[C@H](O)C2 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1][C][C][Ring1][=C][C@H1][Branch1][C][O][C][Ring2][Ring1][Branch1] | Nc1cccc2c1CC4C(O)C2.N14CCC6CC1.c15ccc(Br)s1.C56=O |
CHEMBL1097216 | COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccccc2Br)N1C(=O)CCl | [C][O][C][=Branch1][C][=O][C@H1][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][Ring2][Ring1][Ring2][C][=Branch1][C][=O][C][Cl] | C16Cc2c([nH]c3ccccc23)C(c2ccccc2Br)N15.C5(=O)CCl.C46=O.CO4 |
CHEMBL1214577 | CCN(CC)CCCNC(=O)c1nncc2oc3c(C)c4oc(=O)cc(C)c4cc3c12 | [C][C][N][Branch1][Ring1][C][C][C][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][C][O][C][=C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=Ring1][Branch2][C][=C][Ring1][=N][C][Ring2][Ring1][Ring2][=Ring1][S] | c1%10nncc2oc3c(C)c4oc(=O)cc(C)c4cc3c12.C8CC9.N678.C5%10=O.CC6.C7C.N59 |
CHEMBL605856 | OC[C@H]1OC(n2cnc3c(NC(C4CC4)C4CC4)ncnc32)[C@H](O)[C@@H]1O | [O][C][C@H1][O][C][Branch2][Ring1][=C][N][C][=N][C][=C][Branch1][#C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][N][=C][N][=C][Ring1][=C][Ring1][P][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#Branch1][O] | n1%10cnc2c6ncnc21.C17OC%10C(O)C1O.C589.C18CC1.C19CC1.OC7.N56 |
CHEMBL1367101 | CC(C)(C)C(=O)Nc1nc2nc(-c3ccccc3)cc(O)n2n1 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][N][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O][N][Ring1][=N][N][=Ring1][S] | c15nc2nc6cc(O)n2n1.CC(C)(C)C4=O.c16ccccc1.N45 |
CHEMBL4937888 | CCOC(=O)c1csc([C@@H]2CCCN2Cc2nc(C)no2)n1 | [C][C][O][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][Ring1][C@@H1][C][C][C][N][Ring1][Branch1][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][=N][Ring1][P] | c16csc8n1.C18CCCN15.c17nc(C)no1.C36=O.CC4.O34.C57 |
CHEMBL4937889 | CCCN1N=C(C(=O)N2CCC(C)CC2)S(=O)(=O)c2ccc(C)cc21 | [C][C][C][N][N][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Ring2][Ring1][=Branch1] | CCCN1N=C(C3=O)S(=O)(=O)c2ccc(C)cc21.N13CCC(C)CC1 |
CHEMBL4937890 | CCS(=O)(=O)N1C[C@@H]2CN(C(=O)c3ccc(OC)nc3)C[C@]2(c2nc(C)no2)C1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2][C][C@][Ring1][#C][Branch1][O][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][Ring2][Ring1][Branch2] | N16CC2CN4CC28C1.c17ccc5nc1.c18nc(C)no1.CCS6(=O)=O.C47=O.O5C |
CHEMBL4937891 | CCOc1ccc(Cn2cncn2)nc1 | [C][C][O][C][=C][C][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][N] | c14ccc6nc1.n15cncn1.CC3.O34.C56 |
CHEMBL4937892 | COc1cccc(CNC2CC3CCC2C3)c1OC | [C][O][C][=C][C][=C][C][Branch1][=C][C][N][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][=C][Ring1][#C][O][C] | c14cccc8c15.C17CC2CCC1C2.CO4.C68.N67.O5C |
CHEMBL4937893 | Cc1nccn1C[C@H](C)NCc1nncn1CCc1ccccc1 | [C][C][=N][C][=C][N][Ring1][Branch1][C][C@H1][Branch1][C][C][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nccn14.c16nncn15.c17ccccc1.C4C2C.C5C7.N23.C36 |
CHEMBL4937894 | CC[C@H](C)NC(=O)c1ccn2c(-c3ccc(Cl)cc3)nnc2c1 | [C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][N][=C][Ring1][N][C][=Ring1][S] | c16ccn2c7nnc2c1.c17ccc(Cl)cc1.CCC5C.C46=O.N45 |
CHEMBL4937895 | CCn1ccnc1C(=O)N1CCc2c(CN3CCCC3)cccc21 | [C][C][N][C][=C][N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Ring1][N][Ring1][#C] | N14CCc2c8cccc21.n17ccnc16.N15CCCC1.C46=O.CC7.C58 |
CHEMBL1367698 | COCc1cc(C)nc2sc3c(=O)oc(C)nc3c12 | [C][O][C][C][=C][C][Branch1][C][C][=N][C][S][C][C][=Branch1][C][=O][O][C][Branch1][C][C][=N][C][=Ring1][Branch2][C][Ring1][S][=Ring1][O] | c15cc(C)nc2sc3c(=O)oc(C)nc3c12.CO4.C45 |
CHEMBL1367699 | Cc1cccc(C(=O)Nc2nnc(C3=COCCO3)o2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][=C][O][C][C][O][Ring1][=Branch1][O][Ring1][O][=C][Ring2][Ring1][Ring2] | c15nnc(C2=COCCO2)o1.Cc1cccc6c1.C46=O.N45 |
CHEMBL1367829 | CC(C)(C)c1cc(-c2nc(N)nc(N)n2)cc(C(C)(C)C)c1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][#C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=N][Ring1][Branch2][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][C] | c13cc4cc5c1.c15nc(N)nc(N)n1.CC3(C)C.C4(C)(C)C |
CHEMBL1367830 | CCn1nc(C(=O)OCC(=O)c2c[nH]c3ccccc23)c2ccccc2c1=O | [C][C][N][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2][=O] | n18nc6c2ccccc2c1=O.c17c[nH]c2ccccc12.C5C7=O.C46=O.CC8.O45 |
CHEMBL1367831 | CSCCC(NC(=O)COc1ccccc1)C(=O)Nc1ccc(C)cc1 | [C][S][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | C7CC6C3=O.c18ccc(C)cc1.c15ccccc1.C2(=O)C4.CS7.N26.O45.N38 |
CHEMBL4937955 | CCN(C(=O)c1ccc2ncoc2c1)[C@@H](C)C(F)(F)F | [C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][O][C][Ring1][Branch1][=C][Ring1][=Branch2][C@@H1][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F] | c16ccc2ncoc2c1.C5(C)C(F)(F)F.N345.C36=O.CC4 |
CHEMBL1367832 | CCOC(=O)C(NC(=O)c1ccc(OC)cc1)(Nc1cc(C)on1)C(F)(F)F | [C][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][Branch1][N][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | C2(=O)C67C(F)(F)F.c19ccc5cc1.c18cc(C)on1.C39=O.CC4.O24.N36.O5C.N78 |
CHEMBL1367833 | OC1=C2CN(C3CCCCC3)CN=C2CC(c2ccccc2)C1 | [O][C][=C][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][N][=C][Ring1][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1] | OC1=C2CN4CN=C2CC5C1.C14CCCCC1.c15ccccc1 |
CHEMBL1367834 | COc1cc(OC)c(-c2cc(C(=O)NCc3ccc(F)cc3)c3c(-c4ccccc4)[nH]nc3n2)cc1OC | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring2][=N][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=C][Ring1][O][N][=Ring2][Ring1][#Branch2][C][=C][Ring2][Ring2][C][O][C] | c1%12cc%10c2c%13[nH]nc2n1.c16cc7c%12cc18.c1%11ccc(F)cc1.c1%13ccccc1.C5%10=O.CO6.O7C.N59.C9%11.O8C |
CHEMBL1368780 | O=C(Cc1cccs1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S] | S4(=O)(=O)c1ccc(F)cc1.N13CCN4CC1.c15cccs1.O=C3C5 |
CHEMBL4938003 | CC1CCN(C(=O)OC(C)(C)C)C(C)C1NC(=O)CN1CCCS1(=O)=O | [C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][=C][N][C][=Branch1][C][=O][C][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O] | CC1CCN3C(C)C17.N16CCCS1(=O)=O.C5(C)(C)C.C4(=O)C6.C23=O.O25.N47 |
CHEMBL4938004 | CCc1ncnc(NCCc2ncn(C)c2Br)c1F | [C][C][C][=N][C][=N][C][Branch1][#C][N][C][C][C][N][=C][N][Branch1][C][C][C][=Ring1][=Branch1][Br][=C][Ring1][S][F] | c15ncnc4c1F.c16ncn(C)c1Br.C3C6.CC5.N34 |
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