ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL1093890 | Clc1cccc(Cl)c1Cc1nnc(Nc2ccc(COCc3ccoc3)cc2)o1 | [Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][=N][N][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][O][C][O][C][C][C][=C][O][C][=Ring1][Branch1][C][=C][Ring1][=C][O][Ring2][Ring1][Ring2] | Clc1cccc(Cl)c19.c17ccc%10cc1.c18nnc6o1.c1%11ccoc1.C89.N67.C4%10.O45.C5%11 |
CHEMBL1367103 | O=S(=O)(c1ccc(-c2cnc(C3CC3)o2)cc1)N1CCN(c2cccc(Cl)c2)CC1 | [O][=S][=Branch1][C][=O][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2][C][=C][Ring1][=C][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N] | O=S4(=O)c1ccc7cc1.N14CCN5CC1.c15cccc(Cl)c1.c17cnc6o1.C16CC1 |
CHEMBL4943342 | CCc1nc(C)sc1C(=O)N1CCS(=O)(=O)CC1 | [C][C][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2] | N12CCS(=O)(=O)CC1.c14nc(C)sc13.C23=O.CC4 |
CHEMBL4943343 | Cc1sc(-c2noc(C3CCC3)n2)cc1NC(=O)c1ccc2c(c1)OCO2 | [C][C][S][C][Branch1][S][C][=N][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=N][Ring1][=Branch2][=C][C][=Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.Cc1sc7cc15.c17noc8n1.C18CCC1.C46=O.N45 |
CHEMBL4943344 | CCn1ncc(CN2CCCC[C@H]2C(=O)NCC(F)F)n1 | [C][C][N][N][=C][C][Branch2][Ring1][Branch1][C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][F][F][=N][Ring2][Ring1][Ring1] | N14CCCCC16.n17ncc8n1.C5C(F)F.C36=O.CC7.C48.N35 |
CHEMBL4943345 | COc1cccc(-c2nc(Cn3c(=O)c4c(C)cc(C)nc4n(-c4ccccc4)c3=O)c(C)o2)c1OC | [C][O][C][=C][C][=C][C][Branch2][Branch1][Ring1][C][=N][C][Branch2][Ring2][Branch1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][N][=C][Ring1][Branch2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O][=C][Branch1][C][C][O][Ring2][Ring1][O][=C][Ring2][Ring1... | n17c(=O)c2c(C)cc(C)nc2n9c1=O.c15cccc%10c16.c1%10nc8c(C)o1.c19ccccc1.CO5.C78.O6C |
CHEMBL4943346 | O=C(O)CCc1cc2n(n1)CCCN(Cc1ccc(C3CCCC3)s1)C2 | [O][=C][Branch1][C][O][C][C][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][N][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][S][Ring1][#Branch2][C][Ring2][Ring1][Ring1] | c15cc2n(n1)CCCN4C2.c16ccc7s1.O=C(O)CC5.C17CCCC1.C46 |
CHEMBL1877128 | CCn1cc(C(=O)N[C@@H](CCSC)C(=O)NC(C)(C)CO)c(=O)c2cc3c(cc21)OCO3 | [C][C][N][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][Ring2][Ring1][O][O][C][O][Ring1][#Branch1] | n1%10cc9c(=O)c2cc3c(cc21)OCO3.C6(CC8)C5=O.C7(C)(C)CO.C49=O.CC%10.N46.S8C.N57 |
CHEMBL1877129 | CCOc1ccc(NC(=O)C[S+]([O-])CC(=O)N(CC(=O)NC(C)(C)C)C2CCCC2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][S+1][Branch1][C][O-1][C][C][=Branch1][C][=O][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][=N] | C3(=O)C[S+]([O-])CC4=O.c17ccc%10cc1.C1%11CCCC1.C8C5=O.C9(C)(C)C.N48%11.CC6.O67.N3%10.N59 |
CHEMBL1164136 | Cn1c(-c2cn(C)c3ccccc23)cnc1-c1cn(C)c2cc(Br)ccc12 | [C][N][C][Branch1][P][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][N][=C][Ring1][#C][C][=C][N][Branch1][C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][O][Ring1][#Branch1] | c15cn(C)c2cc(Br)ccc12.c14cn(C)c2ccccc12.Cn1c4cnc15 |
CHEMBL4943408 | O=C(Nc1ccc(Cc2nnn[nH]2)cc1)c1ccc(Cl)cn1 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][C][C][=N][N][=N][NH1][Ring1][Branch1][C][=C][Ring1][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] | c14ccc7cc1.c15ccc(Cl)cn1.c16nnn[nH]1.O=C35.N34.C67 |
CHEMBL4943410 | CCN=C(NCc1ccn(C(C)C)n1)NC1CC1C | [C][C][N][=C][Branch1][P][N][C][C][C][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][N][=Ring1][Branch2][N][C][C][C][Ring1][Ring1][C] | CCN=C(N2)N3.c15ccn4n1.C13CC1C.C4(C)C.C25 |
CHEMBL4943411 | O=C(CC1COCCN1)NC(Cc1ccccc1Cl)c1ccccc1 | [O][=C][Branch1][#Branch2][C][C][C][O][C][C][N][Ring1][=Branch1][N][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccc1Cl.C14COCCN1.c15ccccc1.O=C2C4.C35C6.N23 |
CHEMBL4943412 | O=C(Nc1c(Cl)cccc1Cl)c1ncc(-c2ccccc2)o1 | [O][=C][Branch1][=C][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O] | c14c(Cl)cccc1Cl.c15ncc6o1.c16ccccc1.O=C35.N34 |
CHEMBL4943413 | CC1CCC(O)C(C2CCCN2C(=O)NCCc2cnccn2)C1 | [C][C][C][C][C][Branch1][C][O][C][Branch2][Ring1][#Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring2][Ring1][#Branch1] | CC1CCC(O)C7C1.C17CCCN13.c16cnccn1.C34=O.C5C6.N45 |
CHEMBL4943414 | COc1cc(N[C@H]2C[C@H](c3nnc(CN(C)C)n3C)C2)nc(OC)n1 | [C][O][C][=C][C][Branch2][Ring1][#Branch2][N][C@H1][C][C@H1][Branch1][P][C][=N][N][=C][Branch1][#Branch1][C][N][Branch1][C][C][C][N][Ring1][=Branch2][C][C][Ring1][=C][=N][C][Branch1][Ring1][O][C][=N][Ring2][Ring1][#Branch1] | c14cc7nc5n1.c1%10nnc9n1C.C18CC%10C1.N6(C)C.CO4.N78.C69.O5C |
CHEMBL4943416 | COc1ccc(N2CC(C(=O)N3C4C=CCC3CC4)CC2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][=C][C][C][Ring1][=Branch1][C][C][Ring1][#Branch1][C][C][Ring1][#C][=O][C][=C][Ring2][Ring1][=Branch1] | N15C2C=CCC1CC2.c16ccc8cc1.N18CC7CC1=O.C57=O.CO6 |
CHEMBL1365746 | O=C(COc1ccc2ccccc2c1)NCCn1ccc2ccccc21 | [O][=C][Branch1][P][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | c15ccc2ccccc2c1.n17ccc2ccccc21.O=C3C4.C6C7.O45.N36 |
CHEMBL1365747 | CC(C)(C)c1ccc(NC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][Ring1][N][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1] | C4(=O)C1=CC=CN2CCS(=O)(=O)N=C12.c16ccc5cc1.CC6(C)C.N45 |
CHEMBL4943504 | Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc(-c3cccc4ccccc34)[nH]n2)CC1 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][NH1][N][=Ring1][#C][C][C][Ring2][Ring1][#Branch1] | c18cccc2ccccc12.Cc1ccc(Cl)cc16.N16CCN5CC1.c17cc8[nH]n1.C57=O |
CHEMBL4943505 | CCCOC[C@H]1CCN(C(=O)Cn2ccc3ccccc3c2=O)C1 | [C][C][C][O][C][C@H1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][Ring2][Ring1][Ring1] | n17ccc2ccccc2c1=O.C18CCN4C1.C4(=O)C7.CCC5.O56.C68 |
CHEMBL4943506 | CC[C@@H](CO)NCc1cc(Br)ccc1OC | [C][C][C@@H1][Branch1][Ring1][C][O][N][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C] | c15cc(Br)ccc12.CCC3CO.N34.C45.O2C |
CHEMBL4943507 | Cc1cnc(CN(C)CCC2(O)CCCC2)cn1 | [C][C][=C][N][=C][Branch2][Ring1][C][C][N][Branch1][C][C][C][C][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1][C][=N][Ring1][P] | Cc1cnc5cn1.C16(O)CCCC1.N34C.C4C6.C35 |
CHEMBL4943508 | CCS(=O)(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][C][Ring1][S] | c16ccc2c(c1)CCO2.N15CCN4CC1.CCS5(=O)=O.C46 |
CHEMBL4943509 | Cc1ccccc1CNC(=O)[C@H]1CCCN(c2nc3ccccc3[nH]c2=O)C1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O][C][Ring1][P] | c16nc2ccccc2[nH]c1=O.Cc1ccccc18.C17CCCN6C1.C47=O.C58.N45 |
CHEMBL4943510 | O=C(NC[C@H]1CCCS1(=O)=O)Nc1ccccc1Oc1cc(F)cc(F)c1 | [O][=C][Branch1][=C][N][C][C@H1][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] | c15cc(F)cc(F)c1.C18CCCS1(=O)=O.c17ccccc14.O=C23.N26.C68.N37.O45 |
CHEMBL4943511 | CCc1noc(C)c1C(=O)N[C@@H](C)c1cnn(-c2ccc(OC)cc2)c1C | [C][C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][=N][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Ring1][=N][C] | c17noc(C)c16.c18cnn9c1C.c19ccc4cc1.C36=O.C58C.CC7.N35.O4C |
CHEMBL1365872 | C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 | [C][=C][C@H1][C][N][C][C][C@@H1][Ring1][=Branch1][C][C@H1][Ring1][=Branch1][C@@H1][Branch1][C][O][C][=C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Ring1][Branch2] | c15ccnc2ccc3cc12.C=CC1CN2CCC1CC24.C45O.O3C |
CHEMBL1365875 | Cc1ccc(-n2c(C)nnc2S)cc1C | [C][C][=C][C][=C][Branch1][N][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][S][C][=C][Ring1][=N][C] | Cc1ccc3cc1C.n13c(C)nnc1S |
CHEMBL4943585 | CC(C)n1ccc(-c2cncc(C(F)F)c2)n1 | [C][C][Branch1][C][C][N][C][=C][C][Branch1][S][C][=C][N][=C][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][Ring1][=Branch2][=N][Ring1][=C] | c15cncc4c1.n13ccc5n1.CC3C.C4(F)F |
CHEMBL4943586 | Cn1cc(-c2nnc(O)c3ccccc23)cn1 | [C][N][C][=C][Branch2][Ring1][C][C][=N][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=N][Ring1][S] | c14nnc(O)c2ccccc12.Cn1cc4cn1 |
CHEMBL4943587 | COc1cccc(Cl)c1CN1CCOC[C@H]1c1nc(-c2ccccc2)no1 | [C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][N][C][C][O][C][C@H1][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | c13cccc(Cl)c15.N14CCOCC16.c16nc7no1.c17ccccc1.CO3.C45 |
CHEMBL4943588 | O=C1N2CCCC[C@H]2CS(=O)(=O)N1CCN1CCc2ccccc21 | [O][=C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][N][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | O=C1N2CCCCC2CS(=O)(=O)N14.N13CCc2ccccc21.C4C3 |
CHEMBL4943589 | Cc1cnc(C(=O)Nc2ccc3c(c2)OCCO3)cn1 | [C][C][=C][N][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=N][Ring2][Ring1][Ring1] | c15ccc2c(c1)OCCO2.Cc1cnc6cn1.C46=O.N45 |
CHEMBL4943590 | Cc1ccccc1[C@H]1C[C@H](NC(=O)Nc2nnn(C(C)C)n2)C1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][N][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][N][=Ring1][Branch2][C][Ring1][S] | Cc1ccccc18.c15nnn7n1.C18CC6C1.C34=O.C7(C)C.N36.N45 |
CHEMBL1365876 | CC(C)Sc1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(Cl)cc1 | [C][C][Branch1][C][C][S][C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14oc5nc1S(=O)(=O)c1ccc(Cl)cc1.c15cccs1.CC3C.S34 |
CHEMBL1366007 | COCCNC(=O)CCc1c(C)nc2c(c(C)nn2-c2ccc(C)cc2)c1C | [C][O][C][C][N][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][N][=C][C][Branch2][Ring1][Ring2][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C][C] | c16c(C)nc2c(c(C)nn27)c1C.c17ccc(C)cc1.C3(=O)CC6.C4C5.CO4.N35 |
CHEMBL1366008 | O=C(NNc1c(Cl)cccc1Cl)c1ccno1 | [O][=C][Branch1][#C][N][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][C][=N][O][Ring1][Branch1] | O=C2NNc1c(Cl)cccc1Cl.c12ccno1 |
CHEMBL1366129 | Cc1cc(C)n2[nH]c(=O)c(N=Nc3ccccc3)c2n1 | [C][C][C][=C][Branch1][C][C][N][NH1][C][=Branch1][C][=O][C][Branch1][O][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][N][=Ring2][Ring1][Ring1] | Cc1cc(C)n2[nH]c(=O)c(N=Nc3ccccc3)c2n1 |
CHEMBL1366130 | COc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N] | c16ccc%10cc1S8(=O)=O.N18CCN9CC1.c19cccc(Cl)c1.c1%11ccco1.C5C4=O.C3%10=O.CO6.O35.N47.C7%11 |
CHEMBL1366131 | CCOC(=O)C(Oc1ccc(O)nn1)C(C)=O | [C][C][O][C][=Branch1][C][=O][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][O][N][=N][Ring1][#Branch1][C][Branch1][C][C][=O] | C2(=O)C4C(C)=O.c15ccc(O)nn1.CC3.O23.O45 |
CHEMBL4943667 | N#Cc1c[nH]c(C(=O)N2CCC3(CCCCC3)C2)c1 | [N][#C][C][=C][NH1][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring1][P] | N14CCC2(CCCCC2)C1.N#Cc1c[nH]c5c1.C45=O |
CHEMBL1366132 | COc1cc(CC(=O)OCC(=O)NC2CC2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] | c16cc%10cc7c18.C%10C3=O.C5C4=O.C19CC1.CO6.O35.N49.O7C.O8C |
CHEMBL1366133 | CCOC(=O)Nc1ccc2c(C)cc(=O)oc2c1 | [C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][Branch2][=C][Ring1][N] | c16ccc2c(C)cc(=O)oc2c1.C34=O.CC5.O35.N46 |
CHEMBL1366134 | CCOc1ccc(CCNC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCCCC4C)cc23)cc1OCC | [C][C][O][C][=C][C][=C][Branch2][Ring2][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Branch1][Ring1][S][C][=C][Ring2][Ring1][S][O][C][C] | c1%12cc(=O)[nH]c2ccc(S%11(=O)=O)cc12.c18ccc%13cc19.N1%11CCCCC1C.C%13C%10.C5%12=O.CC6.O68.N5%10.O79.C7C |
CHEMBL1366398 | COc1cc(OC)cc(-n2nc(C(=O)N3CC(C)CC(C)C3)c3ccccc3c2=O)c1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring2][=Branch1][N][N][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=O][=C][Ring2][Ring1][=N] | n18nc7c2ccccc2c1=O.c15cc6cc8c1.N14CC(C)CC(C)C1.C47=O.CO5.O6C |
CHEMBL4943726 | COC(=O)C1(CS(=O)(=O)N2CC[C@H](N3CCC3)C2)CCC1 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C@H1][Branch1][#Branch1][N][C][C][C][Ring1][Ring2][C][Ring1][=Branch2][C][C][C][Ring1][P] | N15CCC6C1.C178CCC1.C8S5(=O)=O.N16CCC1.C47=O.CO4 |
CHEMBL4943727 | CC1=C(CCN2CCN(CCn3cc(C(=O)NC(C)C)nn3)CC2)C(C)(C)CCC1 | [C][C][=C][Branch2][Ring2][Ring2][C][C][N][C][C][N][Branch2][Ring1][=Branch1][C][C][N][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N][=N][Ring1][O][C][C][Ring2][Ring1][Ring1][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][=N] | CC1=C(CC5)C(C)(C)CCC1.N15CCN6CC1.n19cc8nn1.C6C9.C48=O.C7(C)C.N47 |
CHEMBL4943729 | Cc1noc(C)c1CN1CCC[C@H]1c1nc(-c2ccccc2)n[nH]1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][C][C][C@H1][Ring1][Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O] | Cc1noc(C)c14.N13CCCC15.c15nc6n[nH]1.c16ccccc1.C34 |
CHEMBL1366524 | Nc1cc(-c2ccc(Cl)cc2)nn1S(=O)(=O)c1cccc2nsnc12 | [N][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][N][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][S][N][=C][Ring1][=Branch2][Ring1][Branch1] | Nc1cc3nn1S(=O)(=O)c1cccc2nsnc12.c13ccc(Cl)cc1 |
CHEMBL1366526 | COC(=O)C(NC(C)=O)(Nc1nc2ccc(S(C)(=O)=O)cc2s1)C(F)(F)F | [C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][Branch2][Ring1][=Branch2][N][C][=N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][S][Ring1][=N][C][Branch1][C][F][Branch1][C][F][F] | c17nc2ccc(S(C)(=O)=O)cc2s1.C3(=O)C56C(F)(F)F.C4(C)=O.CO3.N45.N67 |
CHEMBL1366527 | Cc1cccc(NC(=O)NCC(c2ccco2)N2CCCCC2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | Cc1cccc7c1.N16CCCCC1.c18ccco1.C5C68.C34=O.N37.N45 |
CHEMBL4943805 | c1nc(CCNC[C@@H]2CCCN3CCCC[C@H]23)c[nH]1 | [C][=N][C][Branch2][Ring1][Ring1][C][C][N][C][C@@H1][C][C][C][N][C][C][C][C][C@H1][Ring1][#Branch2][Ring1][=Branch1][=C][NH1][Ring2][Ring1][Ring1] | C17CCCN2CCCCC12.c1nc6c[nH]1.C6C4.N45.C57 |
CHEMBL4943806 | Cc1ccc2c(c1)n(Cc1cccc(Cl)c1)c(=O)c1nc(C(=O)Nc3ccc(C(C)C)cc3)nn12 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][=N][N][Ring1][P][Ring2][Ring1][#... | Cc1ccc2c(c1)n7c(=O)c1nc6nn12.c18cccc(Cl)c1.c15ccc9cc1.C46=O.C9(C)C.C78.N45 |
CHEMBL4943807 | O=C(COC[C@H]1CCCO1)N1CCN(c2cccc3[nH]cnc23)CC1 | [O][=C][Branch1][O][C][O][C][C@H1][C][C][C][O][Ring1][Branch1][N][C][C][N][Branch1][=C][C][=C][C][=C][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][#C] | c17cccc2[nH]cnc12.N14CCN7CC1.C18CCCO1.O=C4C5.O56.C68 |
CHEMBL4943808 | CC(C)(Oc1ccc(F)cc1)c1nc(-c2cnccn2)no1 | [C][C][Branch1][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O] | c14ccc(F)cc1.c15nc6no1.c16cnccn1.CC35C.O34 |
CHEMBL4943809 | CN(Cc1ncc[nH]1)C[C@H]1CCCCN1C(=O)OC(C)(C)C | [C][N][Branch1][=Branch2][C][C][=N][C][=C][NH1][Ring1][Branch1][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | C17CCCCN13.c18ncc[nH]1.C4(C)(C)C.CN56.C23=O.C58.C67.O24 |
CHEMBL4943810 | CC1CCCC2CCCN(Cc3nc4c(cnn4C)c(=O)[nH]3)C12 | [C][C][C][C][C][C][C][C][C][N][Branch2][Ring1][Branch1][C][C][=N][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][NH1][Ring1][O][C][Ring2][Ring1][=Branch1][Ring2][Ring1][C] | CC1CCCC2CCCN5C12.c16nc2c(cnn2C)c(=O)[nH]1.C56 |
CHEMBL4943811 | O=C1[C@@H]2CC[C@@H](CN(c3nc4ccccc4s3)C2)N1Cc1ccccc1 | [O][=C][C@@H1][C][C][C@@H1][Branch2][Ring1][Branch1][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Ring1][S][N][Ring2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1C2CCC(CN5C2)N16.c15nc2ccccc2s1.c17ccccc1.C67 |
CHEMBL1366528 | O=C(CSc1ccc(-c2ccccn2)nn1)Nc1ccc(F)c(F)c1 | [O][=C][Branch2][Ring1][Branch1][C][S][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=N][Ring1][N][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c15ccc(F)c(F)c1.c16ccc7nn1.c17ccccn1.O=C3C4.S46.N35 |
CHEMBL1366787 | CN(Cc1ccco1)C(=O)c1ccc(CNS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc1 | [C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][Branch... | S7(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C.c18ccc%10cc1.c19ccco1.CN45.C48=O.C59.C6%10.N67 |
CHEMBL1366788 | CCC(=O)OC1(C)C(=O)C=C2C=C(CCCC(=O)OC)OC=C2C1=O | [C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][C][C][C][=Branch1][C][=O][O][C][O][C][=C][Ring1][=N][C][Ring2][Ring1][Ring1][=O] | C15(C)C(=O)C=C2C=C(CCCC4=O)OC=C2C1=O.CCC3=O.O35.O4C |
CHEMBL1366914 | O=C(CN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)N1CCCCC1 | [O][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][S][/C][=Branch1][N][=C][\C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O][N][C][C][C][C][C][Ring1][=Branch1] | N16C(=O)SC=4C1=O.C=5c1ccccc1.N13CCCCC1.O=C3C6.C=4C=5 |
CHEMBL4943887 | Cc1n[nH]c(C)c1CNCCc1c[nH]c2ccccc12 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c16c[nH]c2ccccc12.Cc1n[nH]c(C)c15.C4C6.C35.N34 |
CHEMBL4943888 | CN1C[C@H](NC(=O)Cc2ccccc2F)C[C@H]1CO | [C][N][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C@H1][Ring1][S][C][O] | CN1CC4CC15.c16ccccc1F.C3(=O)C6.N34.C5O |
CHEMBL4943889 | Cc1cc(CC(=O)N2CCC([C@H](O)c3cccs3)CC2)on1 | [C][C][C][=C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][N][C@H1][Branch1][C][O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N][O][N][=Ring2][Ring1][Branch1] | N14CCC7CC1.Cc1cc5on1.c16cccs1.C5C4=O.C67O |
CHEMBL4943890 | CC(C)NC(=O)CCc1cc2n(n1)CCN(C(=O)c1ccc3c(c1)CCO3)C2 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][Ring2][Ring1][C] | c18cc2n(n1)CCN5C2.c17ccc2c(c1)CCO2.C4(=O)CC8.CC6C.C57=O.N46 |
CHEMBL4943891 | CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1ccc2c(c1)CCCC2 | [C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1] | c17ccc2c(c1)CCCC2.c16ccc(F)cc1.C5C3=O.CN45.C47=O.N36 |
CHEMBL1366915 | NC(=O)c1cc(N)ccc1N1CCCC1 | [N][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][N][C][C][C][C][Ring1][Branch1] | c13cc(N)ccc12.N12CCCC1.NC3=O |
CHEMBL1366916 | COc1ccc(CC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1] | c16ccc8cc1.N14CCN5CC1.c17ccco1.C8C4=O.C57=O.CO6 |
CHEMBL1366918 | Cc1cc(Cl)cc(C)c1OCCCCN1CCOCC1 | [C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][C][=C][Ring1][Branch2][O][C][C][C][C][N][C][C][O][C][C][Ring1][=Branch1] | Cc1cc(Cl)cc(C)c13.N14CCOCC1.C2CCC4.O23 |
CHEMBL1366919 | COc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccccc3)c3ccccc32)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][N][C][=C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#C][O][C] | n1%13cc5c2ccccc21.c17ccc%12cc18.c1%11ccccc1.C%10C6=O.C4%12=O.C9C%13.CO7.N49.S%105.N6%11.O8C |
CHEMBL1367048 | CCOC(=O)CN1CC23C=CC(O2)C(C(=O)NCc2ccc(F)cc2)C3C1=O | [C][C][O][C][=Branch1][C][=O][C][N][C][C][C][=C][C][Branch1][Ring2][O][Ring1][Branch1][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C][C][Ring2][Ring1][Branch1][=O] | N19CC23C=CC(O2)C8C3C1=O.c1%10ccc(F)cc1.C4(=O)C9.C58=O.CC6.O46.N57.C7%10 |
CHEMBL1162182 | O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H]2OC(Cc3ccccc3)O[C@H]21)NC1CCCC1 | [O][=C][Branch2][Branch1][Ring1][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][Ring1][N][Ring2][Ring1][Branch1][N][C][C][C][C][C][Ring1][Branch1] | c17ncnc2c1ncn2%12.C1%12OC9C2OC%10OC12.c1%11ccccc1.O6P(=O)(O)O.C18CCCC1.O=C45.N47.C69.C%10%11.N58 |
CHEMBL1098983 | NCCC[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](CCCN)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2 | [N][C][C][C][C@@H1][N][C][=Branch1][C][=O][C][=C][O][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][O][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][O][C][=Branch1][Ring2][=N][Ring1][Branch1][C@H1][Branch1][Branch1][C][C][C][N][N][C][=Branch1][C][=O][C][=C][O][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=C][O][C][=Bran... | NCCCC1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)C(CCCN)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2 |
CHEMBL4944375 | Cn1nncc1S(=O)(=O)N1CC[C@H](c2nc(C3CC3)no2)C1 | [C][N][N][=N][C][=C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C@H1][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][Ring1][=N] | Cn1nncc1S4(=O)=O.N14CCC5C1.c15nc6no1.C16CC1 |
CHEMBL4944376 | Cc1cc(S(=O)(=O)n2c(/C=C/c3ccccc3)nc3ccccc32)ccc1F | [C][C][=C][C][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P][=C][C][=C][Ring2][Ring1][#Branch2][F] | Cc1cc(S(=O)(=O)n2c(C=4)nc3ccccc32)ccc1F.C=4c1ccccc1 |
CHEMBL4944377 | O=C(Nc1ccc(N2CCOCC2)cc1)C(C1CC=CCC1)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][Branch1][=Branch2][C][C][C][=C][C][C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=B... | n19nnc2ccccc21.c17ccc8cc1.N18CCOCC1.C1%10CC=CCC1.c1%11cccnc1.O=C3C5%10.C4(=O)C9.N456.N37.C6%11 |
CHEMBL4944378 | CCC(=O)N(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)CC1CC1 | [C][C][C][=Branch1][C][=O][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][C][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][Ring1] | N14CCc2sccc2C1C5.c16ccc(C)cc1.CCC3=O.C7C4=O.N378.C19CC1.O56.C89 |
CHEMBL4944379 | COc1ccc2cc(-c3nc4cc(C)cc(C)c4o3)ccc2c1 | [C][O][C][=C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=N][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][O][Ring1][O][C][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c15ccc2cc6ccc2c1.c16nc2cc(C)cc(C)c2o1.CO5 |
CHEMBL4944380 | O=C(c1cnc(C2CC2)nc1)N1CC(O)CC1c1ccccc1 | [O][=C][Branch1][S][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Ring1][=Branch2][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cnc6nc1.N13CC(O)CC15.c15ccccc1.O=C34.C16CC1 |
CHEMBL4944381 | O=C(NCc1nnc(C2CCCO2)[nH]1)N1CCCC2CCCC21 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=N][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][NH1][Ring1][#Branch2][N][C][C][C][C][C][C][C][C][Ring1][Branch1][Ring1][=Branch2] | N14CCCC2CCCC21.c16nnc7[nH]1.C17CCCO1.O=C34.N35.C56 |
CHEMBL4944382 | C[C@@H](CNC(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)NC(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F | [C][C@@H1][Branch2][Ring2][=C][C][N][C][=Branch1][C][=O][C][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Ring1][#C][Branch1][C][F][F][N][C][=Branch1][C][=O][C][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Bran... | C16(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.C17(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.CC4C5.C26=O.C37=O.N25.N34 |
CHEMBL1877112 | CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)C3CSC4(C)CCC(=O)N34)cc2)C1 | [C][C][C][C][Branch1][C][C][C][N][Branch2][Ring2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][S][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch2][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][C][Ring2][Ring1][=N] | S6(=O)(=O)c1ccc7cc1.C18CSC2(C)CCC(=O)N12.CC1CC(C)CN6C1.C58=O.N57 |
CHEMBL1367182 | NCCCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O | [N][C][C][C][C][C@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][S][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][NH... | NCCCCC%13C%10=O.c17c[nH]c2ccccc12.c18c[nH]c2ccccc12.C3(=O)C%14CS.C9(=O)C(N)C5.C%15(C6)C%11=O.c16ccccc1.C%16(C7)C%12=O.C4(C8)C(=O)O.c15cnc[nH]1.N3%13.N9%14.N%10%15.N%11%16.N%124 |
CHEMBL1367183 | O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccco1 | [O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][=C][C][=C][O][Ring1][Branch1] | c13ccc(Cl)c5c1.c14ccco1.C5(F)(F)F.O=C24.N23 |
CHEMBL1367184 | COc1ccc(CCNC(=O)CSc2nc3nc(C)c(Cc4ccc(C)cc4)c(C)n3n2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring2][N][C][C][N][C][=Branch1][C][=O][C][S][C][N][=C][N][=C][Branch1][C][C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Branch1][C][C][N][Ring1][S][N][=Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][S][O][C] | c1%13nc2nc(C)c%11c(C)n2n1.c16ccc%10cc17.c1%12ccc(C)cc1.C5(=O)C9.C%10C8.CO6.N58.S9%13.C%11%12.O7C |
CHEMBL1367185 | COC(=O)COc1ccc(S(=O)(=O)NCc2cccnc2)cc1 | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][P] | c15ccc(S7(=O)=O)cc1.c18cccnc1.C3(=O)C4.CO3.O45.N67.C68 |
CHEMBL1367186 | COc1ccccc1N(CN1CCCC1=O)C(=O)c1ccccc1F | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c13ccccc14.c15ccccc1F.N16CCCC1=O.N24C6.C25=O.CO3 |
CHEMBL4944442 | Cc1nsc(N(C)[C@H](CO)CC(C)(C)C)n1 | [C][C][=N][S][C][Branch2][Ring1][Ring1][N][Branch1][C][C][C@H1][Branch1][Ring1][C][O][C][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][#C] | C2(CO)CC(C)(C)C.Cc1nsc3n1.N23C |
CHEMBL4944443 | O=C(CC1(CC(=O)N2CCCO2)CCCC1)N1CCCO1 | [O][=C][Branch2][Ring1][#Branch1][C][C][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][O][Ring1][Branch1][C][C][C][C][Ring1][=N][N][C][C][C][O][Ring1][Branch1] | O=C(C3)N1CCCO1.C4C(=O)N1CCCO1.C134CCCC1 |
CHEMBL1367453 | O=C(CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)NCc1ccco1 | [O][=C][Branch2][Ring2][Branch2][C][C][S][C][=N][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][Ring1][N][C][C][=C][C][=C][O][Ring1][Branch1] | c1%10ccc2c(c1)OCO2.c19nc7cc%10n1.O=C4CC6.c18ccco1.C7(F)(F)F.S69.N45.C58 |
CHEMBL1367580 | Cc1cc2c(=O)n(NC(=O)c3ccc(COc4cc(Cl)ccc4Cl)o3)c(C)nc2s1 | [C][C][=C][C][C][=Branch1][C][=O][N][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][O][Ring1][#C][C][Branch1][C][C][=N][C][=Ring2][Ring1][#Branch2][S][Ring2][Ring1][=N] | Cc1cc2c(=O)n(NC7=O)c(C)nc2s1.c16cc(Cl)ccc1Cl.c17ccc8o1.C58.O56 |
CHEMBL4944905 | N#CCCCS(=O)(=O)NCCc1cc(C(F)(F)F)ccn1 | [N][#C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=N][Ring1][#Branch2] | N#CCCCS3(=O)=O.c14cc5ccn1.C5(F)(F)F.C2C4.N23 |
CHEMBL4944906 | CC[C@](C)(NS(=O)(=O)c1ccc(C#N)cc1)C(=O)OC | [C][C][C@][Branch1][C][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C] | S4(=O)(=O)c1ccc(C#N)cc1.CCC3(C)C2=O.N34.O2C |
CHEMBL4944907 | CS(=O)(=O)c1ccc(S(N)(=O)=O)cc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | CS(=O)(=O)c1ccc(S(N)(=O)=O)cc1 |
CHEMBL4944908 | O=C(c1ncncc1Cl)N1CCCCCCC1 | [O][=C][Branch1][#Branch2][C][=N][C][=N][C][=C][Ring1][=Branch1][Cl][N][C][C][C][C][C][C][C][Ring1][Branch2] | N12CCCCCCC1.c13ncncc1Cl.O=C23 |
CHEMBL1367582 | C[C@H](NC(N)=O)C(=O)Nc1ccc2c(c1)OCO2 | [C][C@H1][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.CC5C4=O.C3(N)=O.N35.N46 |
CHEMBL1367583 | CCOC(=O)N1CCN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(C)cc3)cc2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][C][C][Ring2][Ring1][#Branch2] | S9(=O)(=O)c1ccc(C)cc1.N15CCN6CC1.c1%10ccc%11cc1.C45=O.C6%10=O.CC7.O47.C8%11.N89 |
CHEMBL1367584 | CCn1c(C(=O)N2CCC(C(=O)NCCc3ccccc3)CC2)cc2sccc21 | [C][C][N][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][=C][C][S][C][=C][C][=Ring1][Branch1][Ring2][Ring1][O] | n19c7cc2sccc21.N14CCC8CC1.c1%10ccccc1.C47=O.C58=O.C6C%10.CC9.N56 |
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