ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4944419 | CC(C)[C@H](NC(=O)CCS(=O)(=O)N(C)C)c1cnn(C)c1 | [C][C][Branch1][C][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | C2(=O)CCS4(=O)=O.c15cnn(C)c1.CC(C)C35.N4(C)C.N23 |
CHEMBL4944420 | CNC(=O)N(C)C1CCC(F)(F)CC1 | [C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2] | C14CCC(F)(F)CC1.C23=O.N34C.CN2 |
CHEMBL4944421 | CC(c1cccs1)N(C)C(=O)C1CCCC(C(=O)O)C1 | [C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch2] | C14CCCC5C1.c16cccs1.CC36.N23C.C24=O.C5(=O)O |
CHEMBL4944422 | O=C(N1CCC(Oc2ccc(Cl)cn2)CC1)C1(c2ccccc2)CCOCC1 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][Ring1][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][C][Ring1][N] | N13CCC5CC1.c14ccc(Cl)cn1.C167CCOCC1.c17ccccc1.O=C36.O45 |
CHEMBL1369717 | COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccncc3)CC2)cc1Cl | [C][O][C][=C][C][=C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][S][C][=C][Ring2][Ring1][=Branch2][Cl] | c15ccc(S7(=O)=O)cc1Cl.N17CCC8CC1.c19ccncc1.C48=O.CO5.N46.C69 |
CHEMBL1369718 | COc1ccc(C(=O)COC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][=C][Ring2][Ring1][=N] | C12%10CC3CC(CC(C3)C1)C2.c18ccc%11cc1.C19CCCN16.C%11(=O)C7.C59=O.C6%10=O.CO8.O57 |
CHEMBL1369719 | Cc1cc(C)nc(N2CCC(C(=O)NCc3cccc(C(F)(F)F)c3)CC2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring2][Branch1][N][C][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][O] | Cc1cc(C)nc6n1.N16CCC7CC1.c18cccc9c1.C9(F)(F)F.C47=O.N45.C58 |
CHEMBL1369720 | Cc1c(C(=O)N2CCCC2)sc(NC(=O)c2cccs2)c1C#N | [C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][Ring2][C][#N] | Cc1c6sc5c1C#N.N13CCCC1.c17cccs1.C36=O.C47=O.N45 |
CHEMBL4944617 | C#CC[C@H](C)OC(=O)c1cnn(CC)c1 | [C][#C][C][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][Ring1][C][C][C][=Ring1][#Branch1] | c14cnn5c1.C#CCC3C.C24=O.O23.C5C |
CHEMBL4944618 | COc1cc(C(=O)N2C[C@@H](CN3C[C@@H](C)O[C@@H](C)C3)[C@@H](CO)C2)ccc1O | [C][O][C][=C][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C@@H1][Branch1][S][C][N][C][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][C@@H1][Branch1][Ring1][C][O][C][Ring1][S][=C][C][=C][Ring2][Ring1][Branch2][O] | c15cc7ccc1O.N16CC(C)OC(C)C1.N14CC8C9C1.C47=O.CO5.C68.C9O |
CHEMBL4944619 | CCc1sc(C(C)NC(C)CS(C)(=O)=O)cc1C | [C][C][C][S][C][Branch2][Ring1][Ring1][C][Branch1][C][C][N][C][Branch1][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=Ring1][#C][C] | c14sc5cc1C.C3(C)CS(C)(=O)=O.C25C.CC4.N23 |
CHEMBL4944620 | Cc1ccc(Nc2nc(N)nc(COC(=O)c3ccc(N4CCOCC4)nc3)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][=Branch2][N][C][=N][C][Branch1][C][N][=N][C][Branch2][Ring1][=Branch2][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][=N][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=C] | c17nc%11nc(N)n1.Cc1ccc9cc1.c1%10ccc8nc1.N18CCOCC1.C5%10=O.N79.C6%11.O56 |
CHEMBL4944621 | Cc1nn(CCNS(C)(=O)=O)c(C)c1-c1ccco1 | [C][C][=N][N][Branch1][N][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][C][C][=C][Ring1][=N][C][=C][C][=C][O][Ring1][Branch1] | Cc1nn4c(C)c15.c15ccco1.S3(C)(=O)=O.C4C2.N23 |
CHEMBL1369721 | Cc1cc(/C=C2\SC(=O)N(C)C2=O)c(C)n1-c1ccc(O)cc1 | [C][C][=C][C][Branch1][S][/C][=C][\S][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][=O][=C][Branch1][C][C][N][Ring1][#C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | Cc1cc(C=3)c(C)n14.C1=3SC(=O)N(C)C1=O.c14ccc(O)cc1 |
CHEMBL1372110 | CC(C)(O)[C@H]1O[C@@H]2CC[C@]3(C)[C@@]4(C)c5[nH]c6ccccc6c5C[C@@H]4CC[C@]3(O)C2=CC1=O | [C][C][Branch1][C][C][Branch1][C][O][C@H1][O][C@@H1][C][C][C@][Branch1][C][C][C@@][Branch1][C][C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C@@H1][Ring1][=N][C][C][C@][Ring2][Ring1][C][Branch1][C][O][C][Ring2][Ring1][#Branch1][=C][C][Ring2][Ring1][O][=O] | C17OC2CCC3(C)C(O)(CCC4Cc5c([nH]c6ccccc56)C43C)C2=CC1=O.CC7(C)O |
CHEMBL1372111 | Oc1ccccc1-c1cc(C(F)(F)F)[nH]n1 | [O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][NH1][N][=Ring1][=Branch2] | Oc1ccccc13.c13cc2[nH]n1.C2(F)(F)F |
CHEMBL1372112 | O=C(c1ccc(Br)cc1)C(CN1CCOCC1)c1ccccc1 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13ccc(Br)cc1.O=C3C4C2.N12CCOCC1.c14ccccc1 |
CHEMBL1372121 | CC(=O)c1sc(C(C)(C)C)cc1NC(=O)/C=C/C(=O)O | [C][C][=Branch1][C][=O][C][S][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][=Ring1][=Branch2][N][C][=Branch1][C][=O][/C][=C][/C][=Branch1][C][=O][O] | c14sc6cc13.C6(C)(C)C.C2(=O)C=5.C=5C(=O)O.CC4=O.N23 |
CHEMBL1372122 | COc1ccccc1NC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1][C][C][Ring1][P] | c18ccnc2cc(Cl)ccc12.c16ccccc17.N15CCN8CC1.C45=O.CO6.N47 |
CHEMBL4944643 | O=C(NCc1cccs1)N1CCCC1 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][C][Ring1][Branch1] | c15cccs1.N13CCCC1.O=C23.N24.C45 |
CHEMBL1372124 | O=C(NCc1ccccc1)C(=O)NCC1OCCN1C(=O)c1cccs1 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c19ccccc1.C18OCCN14.O=C2C3=O.c17cccs1.C47=O.N25.C59.N36.C68 |
CHEMBL1372125 | COC(=O)c1oc2ccc(Br)cc2c1NC(C)=O | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][N][C][Branch1][C][C][=O] | c16oc2ccc(Br)cc2c15.C36=O.C4(C)=O.CO3.N45 |
CHEMBL1372126 | CC(C)(C)NC(=O)Cn1nnc(-c2ccc(S(C)(=O)=O)cc2)n1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=N][Ring1][#C] | c16ccc(S(C)(=O)=O)cc1.n15nnc6n1.CC4(C)C.C3(=O)C5.N34 |
CHEMBL4944690 | Cc1nc(-c2cccc(CO)c2)c2cnn(C)c2n1 | [C][C][=N][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2][=C][C][=N][N][Branch1][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][C] | Cc1nc4c2cnn(C)c2n1.c14cccc3c1.C3O |
CHEMBL1365703 | Cc1c(C(=O)N2CCC(c3nc4ccccc4s3)CC2)oc2cc(Br)ccc12 | [C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][#C][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring2][Ring1][O][Ring1][#Branch1] | Cc1c6oc2cc(Br)ccc12.c17nc2ccccc2s1.N15CCC7CC1.C56=O |
CHEMBL1365704 | COc1ccc(NC(=O)c2cc3c(=O)n4ccccc4nc3n2C)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=Ring1][O][N][Ring1][=C][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2] | c19cc2c(=O)n3ccccc3nc2n1C.c16ccc8c7c1.C59=O.CO6.N58.O7C |
CHEMBL1365706 | Cc1ccc(NC(=O)CCc2nc(O)c3c4c(sc3n2)CCCC4)nc1 | [C][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][C][O][=C][C][=C][Branch1][Branch2][S][C][Ring1][Branch1][=N][Ring1][#Branch2][C][C][C][C][Ring1][=Branch2][N][=C][Ring2][Ring1][=Branch2] | c17nc(O)c2c3c(sc2n1)CCCC3.Cc1ccc6nc1.C5(=O)CC7.N56 |
CHEMBL4944722 | COCC(=O)N1CCN(c2cc3c(nn2)CCCC3)CC1 | [C][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=C][C][=C][Branch1][Branch1][N][=N][Ring1][=Branch1][C][C][C][C][Ring1][Branch2][C][C][Ring1][S] | c16cc2c(nn1)CCCC2.N14CCN6CC1.C5C4=O.CO5 |
CHEMBL4944723 | O=C(NCCn1cc(Br)cn1)C1CCC1c1ccc(F)cc1 | [O][=C][Branch1][=C][N][C][C][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][C][C][C][C][Ring1][Ring2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccc(F)cc1.n15cc(Br)cn1.C14CCC16.O=C24.C3C5.N23 |
CHEMBL4944724 | Cc1cc(N)n(CC(=O)NCCC2=CC[C@H]3C[C@@H]2C3(C)C)n1 | [C][C][C][=C][Branch1][C][N][N][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][C][=C][C][C@H1][C][C@@H1][Ring1][=Branch1][C][Ring1][Ring2][Branch1][C][C][C][N][=Ring2][Ring1][Branch1] | C5CC1=CCC2CC1C2(C)C.Cc1cc(N)n6n1.C6C4=O.N45 |
CHEMBL4944725 | Cn1nccc1-c1ccnc2nc(CCc3c[nH]c4ccccc34)nn12 | [C][N][N][=C][C][=C][Ring1][Branch1][C][=C][C][=N][C][=N][C][Branch1][S][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][N][Ring2][Ring1][Ring2][Ring1][S] | c17ccnc2nc5nn12.c16c[nH]c2ccccc12.Cn1nccc17.C5C6 |
CHEMBL1365833 | COc1cc2c(cc1OC)-c1cc(NCc3ccccn3)nc(=O)n1CC2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=C][C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][=Branch1][C][=O][N][Ring1][#C][C][C][Ring2][Ring1][#Branch1] | c14cc2c(cc15)-c1cc7nc(=O)n1CC2.c18ccccn1.CO4.O5C.N67.C68 |
CHEMBL1365834 | O=C(c1sc2cccc(F)c2c1Cl)N1CCN(c2ncccn2)CC1 | [O][=C][Branch2][Ring1][C][C][S][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Ring1][#Branch2][Cl][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | c15sc2cccc(F)c2c1Cl.N13CCN4CC1.c14ncccn1.O=C35 |
CHEMBL4944763 | C=CCC(C(=O)N1CCC(O)(CO)C1)c1ccccc1 | [C][=C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch1][Ring1][C][O][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | C=CCC4C2=O.N12CCC3(O)C1.c14ccccc1.C3O |
CHEMBL4944764 | O=C(N[C@H]1CC12CCCCC2)c1cc(F)cc2[nH]nnc12 | [O][=C][Branch1][=C][N][C@H1][C][C][Ring1][Ring1][C][C][C][C][C][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][C][NH1][N][=N][C][Ring1][#Branch2][=Ring1][Branch1] | c15cc(F)cc2[nH]nnc12.C14CC12CCCCC2.O=C35.N34 |
CHEMBL4944765 | COc1ccc(CCN2C(=O)N[C@@H](CC(=O)N3CCN(c4ccccn4)CC3)C2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][Ring2][Ring1][Branch1][=O][C][=C][Ring2][Ring1][=C] | N18C(=O)NC9C1=O.c16ccc%10cc1.N15CCN7CC1.c17ccccn1.C9C5=O.C%10C8.CO6 |
CHEMBL4944766 | CC(NC(=O)NC(C)(C)c1ccc2c(c1)OCO2)C1CCCO1 | [C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][C][C][O][Ring1][Branch1] | c18ccc2c(c1)OCO2.C17CCCO1.C68(C)C.CC57.C34=O.N35.N46 |
CHEMBL4944767 | CC(=O)[C@@H]1C[C@H](c2nc(-c3cccc(CN4CCCC4=O)c3)no2)C1(C)C | [C][C][=Branch1][C][=O][C@@H1][C][C@H1][Branch2][Ring1][#C][C][=N][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][=N][=N][O][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][Branch1][C][C][C] | C15CC8C1(C)C.c19cccc7c1.c18nc9no1.N16CCCC1=O.CC5=O.C67 |
CHEMBL4944768 | Cc1sc2ncnc(N3CC[S+]([O-])CC3)c2c1C | [C][C][S][C][=N][C][=N][C][Branch1][N][N][C][C][S+1][Branch1][C][O-1][C][C][Ring1][#Branch1][=C][Ring1][=N][C][=Ring1][S][C] | Cc1sc2ncnc4c2c1C.N14CC[S+]([O-])CC1 |
CHEMBL4944769 | CO[C@@H](C)C(=O)N(CC(=O)N1CCCCC1)c1ccc(C)cc1 | [C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c16ccc(C)cc1.N13CCCCC1.C4(C)C2=O.C5C3=O.N256.CO4 |
CHEMBL4944770 | O=C1CCC(C(=O)NC(CC(F)(F)F)c2ccc(Cl)cc2)CN1 | [O][=C][C][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][Ring2][Ring1][=Branch1] | O=C1CCC5CN1.C46CC(F)(F)F.c16ccc(Cl)cc1.C35=O.N34 |
CHEMBL1367546 | O=C(NNC1=NS(=O)(=O)c2ccccc21)C1CC(=O)N(c2ccccc2)C1 | [O][=C][Branch2][Ring1][=Branch1][N][N][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | O=C3NNC1=NS(=O)(=O)c2ccccc21.C13CC(=O)N4C1.c14ccccc1 |
CHEMBL1367547 | COc1ccc(S(=O)(=O)c2c(SC)nn(CC(=O)Nc3ccc(C)c(Cl)c3)c2N)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][Ring1][S][C][=N][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Ring2][Ring1][Ring1][N][C][=C][Ring2][Ring1][=N] | c15ccc(S(=O)(=O)c2c8nn7c2N)cc1.c16ccc(C)c(Cl)c1.C7C4=O.CO5.S8C.N46 |
CHEMBL1367669 | Cn1c(=O)cc(N2CCCCC2)[nH]c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][NH1][C][Ring1][=N][=O] | Cn1c(=O)cc3[nH]c1=O.N13CCCCC1 |
CHEMBL4944818 | Cn1cnnc1CNC1CC(c2ccccc2)C1(C)C | [C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][Branch1][C][C][C] | C14CC6C1(C)C.Cn1cnnc15.c16ccccc1.C35.N34 |
CHEMBL4944819 | CCOc1cc2c(cc1OCC)[C@H](c1ccc(OC)c3ccccc13)NCC2 | [C][C][O][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][O][C][C][C@H1][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][N][C][C][Ring2][Ring1][#Branch1] | c16cc2c(cc17)C(c1ccc8c3ccccc13)NCC2.CC4.O46.O57.C5C.O8C |
CHEMBL4944820 | COc1ccc(CNC(=O)Cn2c(C)nc3c(c2=O)CN(Cc2ccccc2)CC3)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=N][C][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][=C] | n18c(C)nc2c(c1=O)CN7CC2.c15ccc9cc1.c1%10ccccc1.C4(=O)C8.CO5.C69.N46.C7%10 |
CHEMBL4944821 | Cc1ccc(C(=O)NC[C@H]2Cc3ccccc3O2)cn1 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=N][Ring2][Ring1][Ring1] | C17Cc2ccccc2O1.Cc1ccc6cn1.C46=O.N45.C57 |
CHEMBL4944822 | CC(C)=CCN1CCC(NC(=O)C(=O)Nc2cc(C)ccc2F)CC1 | [C][C][Branch1][C][C][=C][C][N][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F][C][C][Ring2][Ring1][Ring2] | c16cc(C)ccc1F.N15CCC7CC1.C3(=O)C4=O.CC=8C.C=8C5.N37.N46 |
CHEMBL1367670 | CC(NC(=O)CCCCCNC(=O)N1CCn2c1nc1ccccc12)c1ccccc1 | [C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][N][C][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | N15CCn2c1nc1ccccc12.C3(=O)CCCCC7.c18ccccc1.CC68.C45=O.N36.N47 |
CHEMBL1367671 | CCCC(C)C(=O)Nc1ccncc1 | [C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | CCCC(C)C2=O.c13ccncc1.N23 |
CHEMBL1367672 | COc1ccc(NC(=O)CNc2ccccc2N2CCCC2=O)cc1S(=O)(=O)N1CCOCC1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c14ccc7cc1S6(=O)=O.c18ccccc19.N19CCCC1=O.N16CCOCC1.C3(=O)C5.CO4.N37.N58 |
CHEMBL1367673 | O=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)NC(=O)NCc1ccccc1 | [O][=C][Branch2][Ring1][S][C][N][C][C][N][Branch2][Ring1][Ring2][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][C][Ring1][P][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18ncc9cc1Cl.N16CCN8CC1.c1%10ccccc1.O=C3C6.C9(F)(F)F.C45=O.N34.N57.C7%10 |
CHEMBL4944870 | C[C@H](NC(=O)c1ccoc1)c1ncnn1C | [C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][=N][C][=N][N][Ring1][Branch1][C] | c15ncnn1C.c14ccoc1.CC35.C24=O.N23 |
CHEMBL4944871 | O=C(NCc1ccc(N2CCOCC2)cc1)c1nnn2c1c(=O)[nH]c1ccccc12 | [O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][N][=N][N][C][=Ring1][Branch1][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | c16nnn2c1c(=O)[nH]c1ccccc12.c17ccc5cc1.N15CCOCC1.O=C36.N34.C47 |
CHEMBL4944872 | O=C(Cn1cnc2ccccc21)N1CCN(c2ncccn2)CC1 | [O][=C][Branch1][#C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | n15cnc2ccccc21.N13CCN4CC1.c14ncccn1.O=C3C5 |
CHEMBL4944873 | CS(=O)(=O)[C@H]1CCCN(c2ccc(C#N)cc2Br)C1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][=C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][Br][C][Ring1][#C] | CS(=O)(=O)C1CCCN3C1.c13ccc(C#N)cc1Br |
CHEMBL4944874 | COCCN(C)C[C@H]1C[C@H](CO)CN(Cc2ccc(F)c(F)c2)C1 | [C][O][C][C][N][Branch1][C][C][C][C@H1][C][C@H1][Branch1][Ring1][C][O][C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][P] | C17CC8CN6C1.c19ccc(F)c(F)c1.C3C4.N45C.CO3.C57.C8O.C69 |
CHEMBL4944875 | Cc1csc([C@@H](C)CNC(=O)c2ccc[nH]2)n1 | [C][C][=C][S][C][Branch2][Ring1][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][=N][Ring1][S] | Cc1csc6n1.c15ccc[nH]1.C6(C)C4.C35=O.N34 |
CHEMBL4944876 | O=C1[C@@H]2CCCCN2C(=O)N1Cc1coc(-c2ccc(F)cc2)n1 | [O][=C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][N] | O=C1C2CCCCN2C(=O)N13.c15ccc(F)cc1.c14coc5n1.C34 |
CHEMBL4944877 | N#C[C@H]1CCCN(C(=O)c2ccc(-c3ncc(C(=O)O)cc3Cl)cc2)C1 | [N][#C][C@H1][C][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][Cl][C][=C][Ring1][S][C][Ring2][Ring1][Branch2] | N#CC1CCCN4C1.c17ncc6cc1Cl.c15ccc7cc1.C45=O.C6(=O)O |
CHEMBL1369596 | CCn1nnc(NC(=O)c2cc(Cl)c(OC)c(Cl)c2)n1 | [C][C][N][N][=N][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][#Branch2][=N][Ring2][Ring1][C] | c16cc(Cl)c4c(Cl)c1.n17nnc5n1.C36=O.CC7.N35.O4C |
CHEMBL1369597 | O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)cs1)c1ccccc1 | [O][=C][Branch2][Ring1][#C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][S][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cc(S5(=O)=O)cs1.N15CCOCC1.c17ccccc1.O=C7C4.C36=O.O34 |
CHEMBL1369723 | COC(=O)c1ccc(NC(=O)Cn2nc(SC)n(N)c2=S)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][Ring1][S][C][N][Branch1][C][N][C][Ring1][Branch2][=S][C][=C][Ring2][Ring1][Ring1] | n17nc8n(N)c1=S.c16ccc5cc1.C4(=O)C7.C36=O.CO3.N45.S8C |
CHEMBL4945463 | CCCn1ncnc1-c1cccc2c1OCC2 | [C][C][C][N][N][=C][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][Branch1] | c14cccc2c1OCC2.n13ncnc14.CCC3 |
CHEMBL1369724 | Cc1cccc(C)c1OCC(O)Cn1c2ccccc2c2ccccc21 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][Branch1][C][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N] | n15c2ccccc2c2ccccc21.Cc1cccc(C)c14.C3C(O)C5.O34 |
CHEMBL1369725 | Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCC(Cc2ccccc2)CC1 | [C][C][O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | Cc1onc7c14.c17ccccc1Cl.N13CCC5CC1.c16ccccc1.C34=O.C56 |
CHEMBL4945480 | O=C(CN1CCCNC1=O)Nc1nc2cc(F)c(F)cc2s1 | [O][=C][Branch1][O][C][N][C][C][C][N][C][Ring1][=Branch1][=O][N][C][=N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][S][Ring1][O] | c14nc2cc(F)c(F)cc2s1.N15CCCNC1=O.O=C3C5.N34 |
CHEMBL4945481 | Fc1ccccc1OC/C=C/CN1CCNCC1 | [F][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][/C][=C][/C][N][C][C][N][C][C][Ring1][=Branch1] | Fc1ccccc13.N14CCNCC1.C2C=5.C=5C4.O23 |
CHEMBL4945483 | O=C(NCc1ccc2c(c1)OCO2)C1CC(c2ccccc2)CN(C(=O)c2ccccc2F)C1 | [O][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring2][Ring1][Branch1] | c18ccc2c(c1)OCO2.C16CC9CN4C1.c17ccccc1F.c19ccccc1.O=C36.C47=O.N35.C58 |
CHEMBL4945484 | CCc1nccc(CN2CCC[C@H](C(=O)c3ccccn3)C2)n1 | [C][C][C][=N][C][=C][C][Branch2][Ring1][Branch2][C][N][C][C][C][C@H1][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C][=N][Ring2][Ring1][Branch1] | c17nccc8n1.N14CCCC6C1.c15ccccn1.C56=O.CC7.C48 |
CHEMBL4945485 | Cc1ccc([C@@]2(C(=O)N3CCN(CCOCCO)CC3)CC2(C)C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][P][C@@][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch1][C][C][O][C][C][O][C][C][Ring1][N][C][C][Ring1][P][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch2] | Cc1ccc9cc1.N14CCN7CC1.C189CC1(C)C.C48=O.C7C5.C6CO.O56 |
CHEMBL1372191 | COc1ccc(OC)c2nc(O)c(CCNC(=O)Cc3cccs3)cc12 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=N][C][Branch1][C][O][=C][Branch1][S][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Branch2][Ring2][Ring1][C] | c15ccc6c2nc(O)c9cc12.c18cccs1.C4(=O)C8.C9C7.CO5.O6C.N47 |
CHEMBL1372192 | CCNc1nc(NC(C)CC)nc(Oc2ccc(OCC)nn2)n1 | [C][C][N][C][=N][C][Branch1][Branch2][N][C][Branch1][C][C][C][C][=N][C][Branch1][#C][O][C][=C][C][=C][Branch1][Ring2][O][C][C][N][=N][Ring1][=Branch2][=N][Ring2][Ring1][Branch1] | c19nc4nc%10n1.c15ccc6nn1.C8(C)CC.CC7.N79.N8%10.O45.O36.C3C |
CHEMBL1372193 | CCC(c1nnnn1Cc1ccccc1)N1CCN(C(=O)c2ccco2)CC1 | [C][C][C][Branch1][P][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N] | N14CCN3CC1.c17nnnn16.c18ccccc1.c15ccco1.CCC47.C35=O.C68 |
CHEMBL1372194 | N=C(CN1CCCC1=O)NOC(=O)c1ccccc1Cl | [N][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][N][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c13ccccc1Cl.N=C(C4)NO2.N14CCCC1=O.C23=O |
CHEMBL4945494 | CCOc1ncc(C(=O)N2CCC3(C2)OCCO3)cc1Cl | [C][C][O][C][=N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring2][C][Ring1][Branch1][O][C][C][O][Ring1][=Branch1][C][=C][Ring1][P][Cl] | N14CCC2(C1)OCCO2.c16ncc7cc1Cl.C47=O.CC5.O56 |
CHEMBL4945495 | CCc1cccc(NC(=O)N(Cc2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2)CC(C)C)c1 | [C][C][C][=C][C][=C][C][Branch2][Ring2][#C][N][C][=Branch1][C][=O][N][Branch2][Ring1][S][C][C][=C][C][=C][Branch2][Ring1][Ring2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][P][C][C][Branch1][C][C][C][=C][Ring2][Ring1][S] | O6S(=O)(=O)c1ccc(F)cc1.c1%10cccc9c1.c1%11ccc6cc1.C8C(C)C.C45=O.N578.CC%10.N49.C7%11 |
CHEMBL4945496 | CC(C)[C@H](Cn1ccnc1)NC(=O)c1ccc(=O)n(C)c1 | [C][C][Branch1][C][C][C@H1][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][Branch2] | c14ccc(=O)n(C)c1.CC(C)C3C5.n15ccnc1.C24=O.N23 |
CHEMBL4945497 | CC(C)O[C@H]1CN(CC(=O)NCCc2ccc(F)cc2)C[C@@H]1O | [C][C][Branch1][C][C][O][C@H1][C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C@@H1][Ring2][Ring1][C][O] | C15CN6CC1O.c18ccc(F)cc1.C6C3=O.CC4C.C7C8.O45.N37 |
CHEMBL1372195 | COc1ccc(CN2CNc3nc4ccccc4n3C2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][Ring1][=N][C][=C][Ring2][Ring1][Ring2] | N16CNc2nc3ccccc3n2C1.c15ccc7cc1.CO5.C67 |
CHEMBL1372197 | COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2C)o1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][O][Ring2][Ring1][Ring1] | c18nc2ccccc2c(=O)n1C.c16ccc7o1.C46=O.CO4.C57.S58 |
CHEMBL1372198 | C/C(CCN1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\O[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1 | [C][/C][Branch2][Ring2][#Branch1][C][C][N][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=N][\O][C@@H1][Branch1][C][C][C][=C][N][Branch1][#C][C@H1][Branch1][Ring1][C][O][C][C][=C][C... | N15CCc2nc9c%10cc2C1.CC(CC5)=NO4.c19ccccc1.c1%10ccccc1.c17cn6nn1.c18ccccc1.C6(C8)CO.C47C |
CHEMBL4945512 | Cc1nn[nH]c1NC(=O)CC1CC2CCC1C2 | [C][C][N][=N][NH1][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1] | C15CC2CCC1C2.Cc1nn[nH]c14.C3(=O)C5.N34 |
CHEMBL4945513 | CCn1ccnc1NC(=O)C1CC(F)(F)C1 | [C][C][N][C][=C][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1] | n15ccnc13.C14CC(F)(F)C1.C24=O.CC5.N23 |
CHEMBL1365711 | CC(/C=C/C1(O)C(C)CC(O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O | [C][C][Branch2][Ring1][Branch2][/C][=C][/C][Branch1][C][O][C][Branch1][C][C][C][C][Branch1][C][O][C][C][Ring1][=Branch2][Branch1][C][C][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O] | C=4C1(O)C(C)CC(O)CC1(C)C.C13OC5C(O)C(O)C1O.CC2C=4.O23.C5O |
CHEMBL1365712 | COC(=O)C/C=C/C(C)C(OCc1cccc(Br)c1)C(C)C(OC)C1CCCCC1 | [C][O][C][=Branch1][C][=O][C][/C][=C][/C][Branch1][C][C][C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Branch1][C][C][C][Branch1][Ring1][O][C][C][C][C][C][C][C][Ring1][=Branch1] | C=6C(C)C3C(C)C57.c18cccc(Br)c1.C17CCCCC1.C2(=O)CC=6.CO2.O34.C48.O5C |
CHEMBL1365713 | O=C(COC(=O)c1ccc(O)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 | [O][=C][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][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] | c16ccc(S5(=O)=O)cc1.c17ccc(O)cc1.N15CCCCC1.O=C6C4.C37=O.O34 |
CHEMBL4945528 | Cn1cccc1CNC1CCCCCC1 | [C][N][C][=C][C][=C][Ring1][Branch1][C][N][C][C][C][C][C][C][C][Ring1][#Branch1] | C13CCCCCC1.Cn1cccc14.C24.N23 |
CHEMBL4945529 | CCc1cc(NC(=O)N2CCN([C@H]3CCCN(C)C3)CC2)nn1C | [C][C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C@H1][C][C][C][N][Branch1][C][C][C][Ring1][#Branch1][C][C][Ring1][=N][=N][N][Ring2][Ring1][Branch1][C] | c18cc6nn1C.N15CCN7CC1.C17CCCN(C)C1.C45=O.CC8.N46 |
CHEMBL4945530 | Cc1ccc(C)c(C2CCN(C(=O)Nc3cnn(CCF)c3)CC2)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=N][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][Ring2][C][C][F][C][=Ring1][Branch2][C][C][Ring1][P][=C][Ring2][Ring1][Branch2] | Cc1ccc(C)c8c1.C18CCN4CC1.c16cnn7c1.C45=O.C7CF.N56 |
CHEMBL4945531 | O=C(N[C@H]1COCC[C@@H]1O)c1ccc(CN2CCc3ccccc3C2)o1 | [O][=C][Branch1][O][N][C@H1][C][O][C][C][C@@H1][Ring1][=Branch1][O][C][=C][C][=C][Branch1][S][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][O][Ring1][S] | N15CCc2ccccc2C1.C16COCCC1O.c17ccc8o1.O=C47.N46.C58 |
CHEMBL4945533 | O=C(Nc1cnc(Oc2ccccc2)nc1)Nc1ccc(F)cc1F | [O][=C][Branch2][Ring1][Branch1][N][C][=C][N][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c18ccc(F)cc1F.c17cnc5nc1.c16ccccc1.O=C34.N37.O56.N48 |
CHEMBL4945534 | CCc1nsc(NCCCc2ncnn2C)n1 | [C][C][C][=N][S][C][Branch1][=N][N][C][C][C][C][=N][C][=N][N][Ring1][Branch1][C][=N][Ring1][#C] | c15nsc4n1.c16ncnn1C.C3CC6.CC5.N34 |
CHEMBL4945535 | CS(=O)(=O)N1CC2CC=CCC2C1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=C][C][C][Ring1][=Branch1][C][Ring1][=Branch2] | N13CC2CC=CCC2C1.CS3(=O)=O |
CHEMBL4945536 | CCc1ccc(S(=O)(=O)N(CCN(C)C)Cc2ccccc2F)s1 | [C][C][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][Ring2][Ring1][=Branch1] | c17ccc(S6(=O)=O)s1.c18ccccc1F.N356.C3C4.N4(C)C.CC7.C58 |
CHEMBL1365714 | CCC(C)(C)NC(=O)CN(C(=O)c1csnn1)c1cccc2c1CCCC2 | [C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1] | c17cccc2c1CCCC2.CCC5(C)C.c18csnn1.C3(=O)C6.N467.C48=O.N35 |
CHEMBL1365840 | COc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)N1c2ccccc2CC1C | [C][O][C][=C][C][=C][Branch1][N][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][C][=C][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C] | c13ccc5cc1S4(=O)=O.N14c2ccccc2CC1C.c15onc(C)c1C.CO3 |
CHEMBL1367548 | CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)NCCc1ccccc1 | [C][C][N][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][N][=C][Ring1][S][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | n18c9nnc1%11.c17ccc(C)cc1.c1%10ccccc1.C9C3=O.C6C4=O.C5C%10.CC8.N37.S6%11.N45 |
CHEMBL4945543 | CCOC1CC(CC(=O)NCCc2c[nH]c3ncccc23)C1 | [C][C][O][C][C][C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | c19c[nH]c2ncccc12.C16CC8C1.C8C4=O.C7C9.CC5.O56.N47 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.