ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL1368928 | CCC1(C)CC(CC(=O)O)(c2ccccc2OC)CCO1 | [C][C][C][Branch1][C][C][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][O][Ring2][Ring1][Ring1] | C14(C)CC56CCO1.c16ccccc13.C5C(=O)O.CC4.O3C |
CHEMBL1368929 | COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=N][O][C] | c1%10ccc2c(c1)OCO2.S8(=O)(=O)c1ccccc1.c15ccc9cc16.C7C4=O.N789.CO5.N4%10.O6C |
CHEMBL4938120 | Clc1c(CN2CCCC2)cccc1OC12CCCN(CC1)C2 | [Cl][C][=C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Ring1][N][O][C][C][C][C][N][Branch1][Branch1][C][C][Ring1][#Branch1][C][Ring1][Branch2] | Clc1c4cccc16.C123CCCN(CC1)C2.N15CCCC1.C56.O34 |
CHEMBL4938121 | O=C(O)Cn1nc(Cc2cccc(Cl)c2)nc1-c1ccc(CO)cc1 | [O][=C][Branch1][C][O][C][N][N][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][=C][Ring1][=N][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2] | n13nc4nc17.c15cccc(Cl)c1.c17ccc6cc1.O=C(O)C3.C45.C6O |
CHEMBL4938122 | Cc1c(C(=O)NCc2nc(C(N)=O)no2)ccn1C | [C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=N][O][Ring1][Branch2][C][=C][N][Ring1][P][C] | Cc1c6ccn1C.c17nc5no1.C36=O.C5(N)=O.N34.C47 |
CHEMBL1368930 | COc1cc2c(C(=O)NCCCN3CC(C)CC(C)C3)cn(CC(C)C)c(=O)c2cc1OC | [C][O][C][=C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][Branch2][=C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][O][C] | c15cc2c9cn%10c(=O)c2cc16.N18CC(C)CC(C)C1.C7CC8.C%10C(C)C.C49=O.CO5.N47.O6C |
CHEMBL1368931 | CSc1cccc(NC(=O)C2CCN(C(=O)c3ccccc3C)CC2)c1 | [C][S][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#C][=C][Ring2][Ring1][Branch2] | c19cccc6c1.C17CCN5CC1.c18ccccc1C.C47=O.C58=O.CS9.N46 |
CHEMBL1369202 | Cc1cc(C)c(Cn2c(=O)n(-c3ccccc3Cl)c(=O)c3c(C)c(C(=O)N(C)C)sc32)c(C)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring2][#C][C][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][C][C][Branch1][C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][S][C][=Ring1][O][Ring2][Ring1][Branch2][C][Branch1][C][C][=C][Ring2][Rin... | n16c(=O)n8c(=O)c2c(C)c5sc21.Cc1cc(C)c7c(C)c1.c18ccccc1Cl.C45=O.N4(C)C.C67 |
CHEMBL4940923 | O=S(=O)(NCCc1cnccn1)c1c(F)c(F)cc(F)c1F | [O][=S][=Branch1][C][=O][Branch1][N][N][C][C][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][Branch1][C][F][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][=Branch2][F] | O=S3(=O)c1c(F)c(F)cc(F)c1F.c14cnccn1.C2C4.N23 |
CHEMBL4940924 | C[C@H]1CS(=O)(=O)CCN1C(=O)NCc1ccc(C2CCCCC2)cc1 | [C][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][N] | CC1CS(=O)(=O)CCN13.c16ccc7cc1.C17CCCCC1.C34=O.N45.C56 |
CHEMBL4940925 | OCc1cc(CC2(NCc3cccc4c3OCO4)COC2)no1 | [O][C][C][=C][C][Branch2][Ring1][=Branch2][C][C][Branch1][S][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][C][O][C][Ring1][#C][=N][O][Ring2][Ring1][Branch1] | c1%10cccc2c1OCO2.c17cc8no1.C159COC1.OC7.C89.N56.C6%10 |
CHEMBL4940926 | Cc1ccccc1OC1CN(C(=O)NC2CCN(C3CCOCC3)CC2)C1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][N][C][Ring2][Ring1][Ring1] | Cc1ccccc17.C18CCN9CC1.C19CCOCC1.C16CN4C1.C45=O.O67.N58 |
CHEMBL4940957 | CCCn1cc(NC(=O)NC[C@H]2CC(=O)N(C3CC3)C2)cn1 | [C][C][C][N][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][=N][Ring2][Ring1][Ring1] | C19CC(=O)N%10C1.n18cc7cn1.CCC8.C45=O.C1%10CC1.N47.N56.C69 |
CHEMBL4940958 | CC(C)(C)CCCC(=O)N1CC[C@@]2(C1)NC(=O)NC2=O | [C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][C@@][Branch1][Ring2][C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O] | N13CCC2(C1)NC(=O)NC2=O.CC(C)(C)CCCC3=O |
CHEMBL1369203 | CC(=O)Nc1c(C(=O)N2CCCCCC2)cnn1-c1ccccc1 | [C][C][=Branch1][C][=O][N][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=N][N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15c6cnn17.N14CCCCCC1.c17ccccc1.CC3=O.C46=O.N35 |
CHEMBL1369329 | C=CCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nnc(C)s2)c1 | [C][=C][C][O][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][C][Branch1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=C][Branch1][C][O][C][=Branch1][C][=O][N][Ring1][#C][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][=C][Ring2][Ring1][O] | C18C(C6=O)=C(O)C(=O)N17.c15cccc8c1.c16ccc(C)o1.c17nnc(C)s1.C=CC4.O45 |
CHEMBL1369330 | CC(=O)Nc1ccc(-n2c(C)ccc2C)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][N][C][Branch1][C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][=N] | c14ccc5cc1.n15c(C)ccc1C.CC3=O.N34 |
CHEMBL1369331 | Cc1cc(C)c(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)c(C)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] | S4(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C.Cc1cc(C)c5c(C)c1.N45 |
CHEMBL1369332 | O=C(c1ccc(Cl)c(Cl)c1)N1CCC(=O)N(C(COCc2ccc(Cl)cc2)Cc2ccccc2)CC1 | [O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][O][C][Branch1][#C][C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch2] | N13CCC(=O)N7CC1.c16ccc(Cl)c(Cl)c1.c18ccc(Cl)cc1.c19ccccc1.C7(C4)C9.O=C36.O45.C58 |
CHEMBL1230015 | CS(=O)(=O)c1ccc([C@H]2NO[C@H]([C@@H](CC3CC3)[C@H](N)C(=O)N3CC[C@H](F)C3)N2)c(F)c1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][#Branch1][C@H1][N][O][C@H1][Branch2][Ring1][N][C@@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][F][C][Ring1][=Branch1][N][Ring2][Ring1][Ring2][C][Branch1][C][F][=C][Ring2][Ring1]... | CS(=O)(=O)c1ccc7c(F)c1.C5(C6)C(N)C4=O.C17NOC5N1.N14CCC(F)C1.C16CC1 |
CHEMBL1790839 | CC[C@H](C)[C@H](NC(=O)CCCNC(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O | [C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Bran... | CCC(C)C6C4=O.C3(=O)C(N)C(C)C.c1%10ccc(O)cc1.C2(=O)CCC7.N14CCCC19.C8(C%10)C(=O)O.C59=O.N26.N37.N58 |
CHEMBL4946076 | O=C(N[C@H]1CCn2nccc2C1)c1ccccc1Br | [O][=C][Branch1][#C][N][C@H1][C][C][N][N][=C][C][=C][Ring1][Branch1][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | C14CCn2nccc2C1.c15ccccc1Br.O=C35.N34 |
CHEMBL4946077 | CCOc1ccc(-c2nc3c([nH]2)c(C)nn3[C@@H](C)CC)cc1CO | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][Branch1][C][C][=N][N][Ring1][#Branch1][C@@H1][Branch1][C][C][C][C][C][=C][Ring2][Ring1][Ring1][C][O] | c18nc2c([nH]1)c(C)nn26.c15ccc8cc17.C6(C)CC.CC4.O45.C7O |
CHEMBL4946078 | O=S(=O)(N[C@H]1CCCC12CCOCC2)c1cccc2ccoc12 | [O][=S][=Branch1][C][=O][Branch1][S][N][C@H1][C][C][C][C][Ring1][Branch1][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][C][=C][O][C][Ring1][=Branch2][=Ring1][Branch1] | O=S3(=O)c1cccc2ccoc12.C14CCCC12CCOCC2.N34 |
CHEMBL4946079 | Cc1ccc(C)c(S(=O)(=O)N2CCCN(Cc3cn4cc(Cl)ccc4n3)CC2)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][C][C][C][=C][N][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][N] | Cc1ccc(C)c(S6(=O)=O)c1.c17cn2cc(Cl)ccc2n1.N16CCCN5CC1.C57 |
CHEMBL4946080 | Cc1ccc(C(=O)N2CC[C@H]3[C@H](CCC(=O)N3CC(C)C)C2)c(=O)[nH]1 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C@H1][C@H1][Branch1][S][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][Branch1][C][C][C][C][Ring1][#C][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch2] | N14CCC2C(CCC(=O)N26)C1.Cc1ccc5c(=O)[nH]1.C6C(C)C.C45=O |
CHEMBL4946081 | Cn1nc(-c2ccccn2)cc1CNC(=O)NCc1cccs1 | [C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][O][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1] | Cn1nc9cc17.c19ccccn1.c18cccs1.C34=O.C57.N35.N46.C68 |
CHEMBL4946082 | CCC(C)C(C)(O)CNS(=O)(=O)c1cnn(C)c1 | [C][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | S3(=O)(=O)c1cnn(C)c1.CCC(C)C(C)(O)C2.N23 |
CHEMBL4946083 | CCc1nc(OCC(=O)NCc2ccccc2)c2c(C)c(C)oc2n1 | [C][C][C][=N][C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][C][C][=C][Branch1][C][C][O][C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch1] | c17nc5c2c(C)c(C)oc2n1.c18ccccc1.C4C3=O.CC7.O45.N36.C68 |
CHEMBL1369633 | CC1(CCc2ccc3c(c2)OCO3)NC(=O)c2ccccc2N1 | [C][C][Branch2][Ring1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1] | CC14NC(=O)c2ccccc2N1.c15ccc2c(c1)OCO2.C4C5 |
CHEMBL1369634 | O=C(CSc1nc(O)cc(O)n1)Nc1ccc2c(c1)CCC2 | [O][=C][Branch1][P][C][S][C][=N][C][Branch1][C][O][=C][C][Branch1][C][O][=N][Ring1][Branch2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c15ccc2c(c1)CCC2.c16nc(O)cc(O)n1.O=C3C4.S46.N35 |
CHEMBL1370352 | CCOc1ccccc1-n1c(SCC(N)=O)nnc1-c1cccnc1 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][=N][N][=C][Ring1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1] | c13ccccc15.n15c6nnc17.c17cccnc1.C4C(N)=O.CC2.O23.S46 |
CHEMBL1370353 | COCCNC(=O)C(=O)NCCN1CCNCC1 | [C][O][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][C][C][N][C][C][Ring1][=Branch1] | N17CCNCC1.C2(=O)C3=O.C4C5.C6C7.CO4.N25.N36 |
CHEMBL1370354 | CC(CCc1ccccc1)NC(=O)Cc1cccs1 | [C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1] | c15ccccc1.CC3CC5.c14cccs1.C2(=O)C4.N23 |
CHEMBL1370355 | O=C1C(Cl)=C(Cl)C(=O)N1c1c(Cl)cccc1Cl | [O][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=Branch1][C][=O][N][Ring1][Branch2][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | O=C1C(Cl)=C(Cl)C(=O)N12.c12c(Cl)cccc1Cl |
CHEMBL1370356 | O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(F)c2)c1=O)NCc1ccco1 | [O][=C][Branch2][Ring2][N][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring2][Ring1][=Branch1][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | n17c(=O)c2ccccc2n8c1=O.O=C3CCCC7.c16cccc(F)c1.c19ccco1.C8C4=O.N46.N35.C59 |
CHEMBL1370438 | Cc1ccc(S(=O)(=O)N(C(=O)c2ccco2)c2cc3sc(=O)oc3c3ccccc23)cc1 | [C][C][=C][C][=C][Branch2][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][S][C][=Branch1][C][=O][O][C][=Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C] | c16cc2sc(=O)oc2c2ccccc12.Cc1ccc(S5(=O)=O)cc1.c17ccco1.N456.C47=O |
CHEMBL4946198 | N#Cc1cc(Cl)c(C(=O)O)c(Cl)c1 | [N][#C][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][Cl][=C][Ring1][O] | N#Cc1cc(Cl)c2c(Cl)c1.C2(=O)O |
CHEMBL4946199 | O=C(NCCC(=O)N1CCOCC1)c1ccc2c3c(cccc13)CC2 | [O][=C][Branch1][S][N][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][=Branch2] | c17ccc2c3c(cccc13)CC2.N15CCOCC1.C6CC5=O.O=C47.N46 |
CHEMBL4946200 | COc1ncc(-c2c(C#N)c(N)nc3c2C[C@@H](c2ccccc2)CC3)cn1 | [C][O][C][=N][C][=C][Branch2][Ring1][S][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][N][=N][C][=C][Ring1][=Branch2][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=N][Ring2][Ring1][=Branch2] | c16c(C#N)c(N)nc2c1CC5CC2.c14ncc6cn1.c15ccccc1.CO4 |
CHEMBL4946201 | CCn1ncnc1[C@H](C)Nc1nc(-c2ccncc2)nc2c1CNC2 | [C][C][N][N][=C][N][=C][Ring1][Branch1][C@H1][Branch1][C][C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][N][C][Ring1][Branch1] | c14nc7nc2c1CNC2.n15ncnc16.c17ccncc1.C36C.CC5.N34 |
CHEMBL4946202 | COc1ccc(NC(=O)c2cnn(Cc3ccccc3Cl)c2)cc1S(=O)(=O)N1CCCCC1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][=N][C][=C][Ring2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | c15ccc7cc1S6(=O)=O.c1%10ccccc1Cl.c18cnn9c1.N16CCCCC1.C48=O.CO5.N47.C9%10 |
CHEMBL1370653 | COC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C] | S5(=O)(=O)c1ccc4cc1.c17ccc6cc1.C37=O.CO3.N56.O4C |
CHEMBL1370654 | COc1cccc(C2=NN(C(=O)c3ccco3)C(c3ccco3)C2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=C][C][=N][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][P][=C][Ring2][Ring1][#Branch1] | c14cccc(C2=NN(C5=O)C6C2)c1.c15ccco1.c16ccco1.CO4 |
CHEMBL4946271 | Cc1nc(CC(=O)NCc2c(C)nn(C)c2C)c(C)s1 | [C][C][=N][C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][=C][Branch1][C][C][S][Ring2][Ring1][Ring1] | c16c(C)nn(C)c1C.Cc1nc5c(C)s1.C5C3=O.N34.C46 |
CHEMBL4946272 | Cc1ncc(CN(C)C(=O)Nc2cccnc2)s1 | [C][C][=N][C][=C][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][P] | Cc1ncc7s1.c16cccnc1.N35C.C34=O.C57.N46 |
CHEMBL1370655 | COc1cccc(-n2ccn(CC(=O)NCc3ccc(C)cc3)c(=O)c2=O)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][N][C][=C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1][=O][=C][Ring2][Ring1][#Branch2] | n19ccn7c(=O)c1=O.c15cccc9c1.c18ccc(C)cc1.C7C4=O.CO5.N46.C68 |
CHEMBL1370657 | COc1ccc(C2(O)CCN(Cc3nnnn3Cc3ccc(F)cc3)CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][Branch1][C][O][C][C][N][Branch2][Ring1][Branch1][C][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O] | C19(O)CCN5CC1.c14ccc9cc1.c18ccc(F)cc1.c17nnnn16.CO4.C57.C68 |
CHEMBL1370770 | COCCn1c(=O)c(-c2ccccc2)nc2cnc(Oc3ccc(OC)cc3)nc21 | [C][O][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][N][=C][Branch1][=C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][=C][Ring1][#C][Ring2][Ring1][#Branch2] | n18c(=O)c9nc2cnc5nc21.c16ccc7cc1.c19ccccc1.C4C8.CO4.O56.O7C |
CHEMBL4946372 | CCn1cc(NC(=O)[C@H]2CCN(C)C(=O)C2)cn1 | [C][C][N][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C@H1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][Branch2][C][=N][Ring1][S] | C15CCN(C)C(=O)C1.n16cc4cn1.C35=O.CC6.N34 |
CHEMBL4946373 | Cc1ccc2ncc(-c3nc(N4CCOCC4)n(C)n3)cc2c1 | [C][C][=C][C][=C][N][=C][C][Branch2][Ring1][Branch1][C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][Branch1][C][C][N][=Ring1][N][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc2ncc6cc2c1.c16nc5n(C)n1.N15CCOCC1 |
CHEMBL4946374 | COCCCN(C(=O)c1ccc(-c2ccccc2C)nc1N(C)C)C1CCN(C)CC1 | [C][O][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][Ring1][=N][N][Branch1][C][C][C][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] | c18ccc9nc16.c19ccccc1C.C17CCN(C)CC1.C4CC5.N357.C38=O.N6(C)C.CO4 |
CHEMBL4946375 | CC(C)NC(=O)CN[C@@H](CO)c1ccc(Cl)c(F)c1 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2] | c16ccc(Cl)c(F)c1.C2(=O)C4.C56CO.CC3C.N23.N45 |
CHEMBL4946376 | CC(C)O[C@@H](C)c1n[nH]c(=O)n1CCc1ccccc1F | [C][C][Branch1][C][C][O][C@@H1][Branch1][C][C][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c15n[nH]c(=O)n14.c16ccccc1F.CC2C.C35C.C4C6.O23 |
CHEMBL4946377 | Cc1ccc([C@@H](NC(=O)NCC(=O)NC2CC2)c2cccnc2)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][=C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][=Branch2] | Cc1ccc9c(C)c1.c1%10cccnc1.C7C5=O.C69%10.C34=O.C18CC1.N36.N47.N58 |
CHEMBL1370771 | COc1ccc(C2N(c3ccc(Cl)cc3)N=C(C(C)=O)N(C)N2C(C)=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Branch1][=Branch1][C][Branch1][C][C][=O][N][Branch1][C][C][N][Ring1][P][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][#Branch2] | C15N(c2ccc(Cl)cc2)N=C(C(C)=O)N(C)N1C(C)=O.c14ccc5cc1.CO4 |
CHEMBL1371042 | COc1ccc(Cc2nnc(NC(=O)c3cccc(F)c3)s2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][C][=N][N][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][Ring1][#C][C][=C][Ring2][Ring1][=Branch1][O][C] | c15ccc%10cc16.c18cccc(F)c1.c19nnc7s1.C48=O.CO5.C9%10.N47.O6C |
CHEMBL1371043 | COc1ccc2c(c1OC)C(=O)N(c1cccc(NC(C)=O)c1)C2 | [C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Branch1][P][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring1] | c14ccc2c(c15)C(=O)N7C2.c17cccc6c1.C3(C)=O.CO4.O5C.N36 |
CHEMBL4946408 | COC[C@]1(C)NC(=O)N(Cc2csc(C3CCCC3)n2)C1=O | [C][O][C][C@][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=C][S][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][Ring1][#Branch2][C][Ring2][Ring1][C][=O] | C16(C)NC(=O)N5C1=O.c17csc8n1.C18CCCC1.CO4.C46.C57 |
CHEMBL4946409 | CC(C)(C)[C@H](NC(=O)C#Cc1ccccc1)C(N)=O | [C][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O] | C2(=O)C#Cc1ccccc1.CC(C)(C)C3C(N)=O.N23 |
CHEMBL4946410 | O=C(C[C@H]1C(=O)NCCN1Cc1cccs1)NC(c1ccccc1)c1ccccc1 | [O][=C][Branch2][Ring1][Branch1][C][C@H1][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][C][=C][C][=C][S][Ring1][Branch1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C15C(=O)NCCN13.c17ccccc1.c18ccccc1.c16cccs1.O=C2C5.C478.C36.N24 |
CHEMBL4946411 | O=C(NCC(F)F)c1ccc(S(=O)(=O)NCc2ccncn2)cc1 | [O][=C][Branch1][Branch2][N][C][C][Branch1][C][F][F][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=N][C][=N][Ring1][=Branch1][C][=C][Ring1][P] | c17ccc(S6(=O)=O)cc1.c18ccncn1.C4C(F)F.O=C37.N34.N56.C58 |
CHEMBL4946412 | CC[C@H](C)n1nc(C(=O)N2CCN(c3ccc(F)cn3)CC2)cc1C | [C][C][C@H1][Branch1][C][C][N][N][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring2][C] | n17nc6cc1C.N14CCN5CC1.c15ccc(F)cn1.CCC7C.C46=O |
CHEMBL4946413 | Cc1cnc([C@@H](NS(=O)(=O)c2ccc(OCC(F)F)cc2)C2CC2)s1 | [C][C][=C][N][=C][Branch2][Ring2][Ring1][C@@H1][Branch2][Ring1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][F][F][C][=C][Ring1][O][C][C][C][Ring1][Ring1][S][Ring2][Ring1][Branch2] | S6(=O)(=O)c1ccc4cc1.Cc1cnc7s1.C3C(F)F.C578.C18CC1.N56.O34 |
CHEMBL4946414 | CC[C@H](C)N(Cc1csc(COc2cccc(C)c2)n1)C(=O)c1cccc(OC)c1 | [C][C][C@H1][Branch1][C][C][N][Branch2][Ring1][Branch2][C][C][=C][S][C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=N][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] | c15cccc(C)c1.c19cccc6c1.c1%10csc%11n1.CCC7C.N378.C39=O.C8%10.C4%11.O45.O6C |
CHEMBL1371044 | CC(=O)c1cccc(NC(=O)CCS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][O][Ring1][#Branch2][=C][Ring2][Ring1][#Branch2] | C4(=O)CCS(=O)(=O)c1cc2c(cc1C)NC(=O)CO2.c16cccc5c1.CC6=O.N45 |
CHEMBL1371045 | FC(F)Oc1ccc(NC(S)=NC23CC4CC(CC(C4)C2)C3)cc1 | [F][C][Branch1][C][F][O][C][=C][C][=C][Branch2][Ring1][O][N][C][Branch1][C][S][=N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | N6C(S)=NC12CC3CC(CC(C3)C1)C2.c15ccc6cc1.FC(F)O5 |
CHEMBL1371046 | CCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(C)c1C | [C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C] | c18cccc(C)c1C.C3(=O)CCC4=O.CCC5(C)C.c17nccs1.C2(=O)C6.N368.N25.N47 |
CHEMBL1371064 | CCOC(=O)C1CCCN(Cc2ccc3c(c2)OCO3)C1 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring1][S] | c18ccc2c(c1)OCO2.C17CCCN6C1.C47=O.CC5.O45.C68 |
CHEMBL4946482 | C=CCNC(=O)c1ccc(N[C@@H](C)Cn2nc(C)cc2C)nc1 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C@@H1][Branch1][C][C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][=C][Ring1][P] | c17ccc6nc1.n18nc(C)cc1C.C5(C)C8.C=CC4.C37=O.N34.N56 |
CHEMBL4946483 | CC1CCN(C[C@H](O)C(F)(F)F)CC1 | [C][C][C][C][N][Branch1][=C][C][C@H1][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][=N] | CC1CCN2CC1.C2C(O)C(F)(F)F |
CHEMBL4946484 | CCOC(=O)c1cn(C)nc1C(F)F | [C][C][O][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][F][F] | c14cn(C)nc15.C24=O.C5(F)F.CC3.O23 |
CHEMBL4946485 | C#CCNC(=O)c1ccnc(OC2CCOCC2)c1 | [C][#C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][#Branch2][O][C][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=N] | c17ccnc4c1.C15CCOCC1.C#CC6.C37=O.N36.O45 |
CHEMBL4946486 | Cc1nc(CCNC(=O)c2nc(N)nc3c2CCCC3)nc2c1CCC2 | [C][C][=N][C][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][=N][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][=Branch1][=N][C][=C][Ring2][Ring1][=Branch1][C][C][C][Ring1][Branch1] | c16nc(N)nc2c1CCCC2.Cc1nc7nc2c1CCC2.C7C5.C46=O.N45 |
CHEMBL4946487 | O=C(O)c1cccc(C(=O)N2CCn3cc(C(=O)Nc4ccccc4)nc3[C@H]2c2ccccc2)c1 | [O][=C][Branch1][C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C][N][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=C][C@H1][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][S] | N15CCn2cc8nc2C1c1ccccc1.c19cccc%10c1.c17ccccc1.O=C9O.C5%10=O.C68=O.N67 |
CHEMBL1371065 | CN1CCN(C(=S)SCC(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)o2)CC1 | [C][N][C][C][N][Branch2][Ring2][#Branch1][C][=Branch1][C][=S][S][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][P][C][C][Ring2][Ring1][=C] | CN1CCN(C(=S)S5)CC1.c16nc7c8o1.c17ccccc1.c18ccccc1.C5C4=O.N46 |
CHEMBL1371066 | CC(=O)N(Cc1ccc(F)cc1)Cc1nc(O)c2ccccc2n1 | [C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][=N][C][Branch1][C][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O] | c16nc(O)c2ccccc2n1.c17ccc(F)cc1.CC3=O.N345.C47.C56 |
CHEMBL1371098 | OCCCCNCc1cc(Br)ccc1OCc1ccccc1 | [O][C][C][C][C][N][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cc(Br)ccc13.c17ccccc1.OCCCC4.N45.C56.O23.C27 |
CHEMBL1371099 | Cc1ccc(Nc2cc(-n3nc(C)cc3C)ncn2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=C][C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=N][C][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring2] | Cc1ccc5cc1.c14cc6ncn1.n16nc(C)cc1C.N45 |
CHEMBL4946557 | CS(=O)(=O)Cc1noc(CN2C3CCC2c2ccccc23)n1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][O][C][Branch2][Ring1][Ring1][C][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][Ring1][P] | N14C2CCC1c1ccccc12.c15noc6n1.CS(=O)(=O)C5.C46 |
CHEMBL1371101 | c1ccc(CC2CCN(c3nc4ccccc4n4cnnc34)CC2)cc1 | [C][=C][C][=C][Branch2][Ring1][P][C][C][C][C][N][Branch2][Ring1][Ring2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Ring1][=N][Ring1][Branch1][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch2] | c15nc2ccccc2n2cnnc12.C16CCN5CC1.c1ccc7cc1.C67 |
CHEMBL1371102 | C#C[C@@]1(O)CCC2C3CCC4=CC(=O)CCC4C3CC[C@@]21CC | [C][#C][C@@][Branch1][C][O][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][C][Ring1][O][C][C][C@@][Ring1][#C][Ring2][Ring1][Ring1][C][C] | C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC215.C5C |
CHEMBL1371103 | CN(Cc1cc(=O)n2ccsc2n1)C1CCCCC1 | [C][N][Branch2][Ring1][C][C][C][=C][C][=Branch1][C][=O][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][#Branch2][C][C][C][C][C][C][Ring1][=Branch1] | c15cc(=O)n2ccsc2n1.C14CCCCC1.CN34.C35 |
CHEMBL4946631 | CCC1(CC)C(NC(=O)N[C@@H]2C=C[C@H](CO)C2)C(C)C1OC | [C][C][C][Branch1][Ring1][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C@@H1][C][=C][C@H1][Branch1][Ring1][C][O][C][Ring1][#Branch1][C][Branch1][C][C][C][Ring2][Ring1][C][O][C] | C189C5C(C)C16.C17C=CC%10C1.C34=O.CC8.C9C.N36.N47.C%10O.O5C |
CHEMBL4946632 | O=C(O)[C@H]1CC[C@H](C(=O)Nc2ccsc2)CC1 | [O][=C][Branch1][C][O][C@H1][C][C][C@H1][Branch1][=N][C][=Branch1][C][=O][N][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][=C] | C15CCC6CC1.c14ccsc1.O=C5O.C36=O.N34 |
CHEMBL4946633 | CC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2nnc3ccccn23)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c16ccc(Cl)c(S4(=O)=O)c1.c15nnc2ccccn12.CC6=O.N45 |
CHEMBL4946634 | O=C(c1cccs1)N(CCN1CCOCC1)c1nc2ccc(F)cc2s1 | [O][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] | c16nc2ccc(F)cc2s1.N15CCOCC1.c17cccs1.O=C37.N346.C4C5 |
CHEMBL1371112 | COCCCN1C(=O)c2ccc(C(=O)OCC(=O)N(C)c3ccccc3)cc2C1=O | [C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][Branch2][=O] | N1%10C(=O)c2ccc9cc2C1=O.c18ccccc1.C6CC%10.C7C5=O.C49=O.N58C.CO6.O47 |
CHEMBL1371113 | CSC1=C(C#N)C(c2cccc(Br)c2)CC(=O)N1 | [C][S][C][=C][Branch1][Ring1][C][#N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Ring1][S] | CSC1=C(C#N)C3CC(=O)N1.c13cccc(Br)c1 |
CHEMBL1371165 | O=C(CSc1ccccc1)NCc1ccccc1 | [O][=C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccc1.c15ccccc1.O=C2C4.S46.N23.C35 |
CHEMBL1371166 | CS(=O)(=O)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][C][Ring2][Ring1][Ring2] | N15CCN4CC1.c16ccc7cc1.c17ccccc1.CS5(=O)=O.C46=O |
CHEMBL1371167 | CC(C)C1N=C2c3ccccc3N=C(SCC#N)N2C1=O | [C][C][Branch1][C][C][C][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][Branch1][S][C][C][#N][N][Ring1][=C][C][Ring1][P][=O] | C15N=C2c3ccccc3N=C(S4)N2C1=O.CC5C.C4C#N |
CHEMBL1371168 | CCCc1nnc(NC(=O)CCC(=O)N2CCN(CCOc3ccc(C)cc3)CC2)s1 | [C][C][C][C][=N][N][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][S][S][Ring2][Ring1][N] | C4(=O)CCC5=O.N15CCN8CC1.c17ccc(C)cc1.c1%10nnc9s1.CCC%10.C8C6.N49.O67 |
CHEMBL1371179 | COc1ccc(CN2C(=O)/C(=C\Nc3ccc(OC)cc3)c3ccccc3C2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][N][C][=Branch1][C][=O][/C][=Branch1][#C][=C][\N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=O][C][=C][Ring2][Ring1][=N] | N17C(=O)C(=CN6)c2ccccc2C1=O.c14ccc8cc1.c16ccc5cc1.CO4.C78.O5C |
CHEMBL1371224 | CSc1nc(-c2ccccc2F)c(C#N)c(=O)n1C | [C][S][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Ring1][S][C] | c13nc4c(C#N)c(=O)n1C.c14ccccc1F.CS3 |
CHEMBL1371225 | COc1ccc(NC(=O)Nc2nnc(C(C)(C)C)s2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | c15ccc7cc1.c16nnc8s1.C8(C)(C)C.C34=O.CO5.N37.N46 |
CHEMBL1371226 | COc1ccc(-n2nnnc2Sc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][C][N][N][=N][N][=C][Ring1][Branch1][S][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=N][Ring1][#C][C][=C][Ring2][Ring1][O] | c18ccc(S5(=O)=O)cn1.c14ccc6cc1.n16nnnc17.N15CCOCC1.CO4.S78 |
CHEMBL1371227 | CCOC(=O)CNC(=O)Cn1cnc2c(oc3ccccc32)c1=O | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][=N][=O] | n18cnc2c(oc3ccccc32)c1=O.C4(=O)C7.C5(=O)C8.CC6.O46.N57 |
CHEMBL1371230 | CC(C)c1ccccc1N=C(S)NCCCn1ccnc1 | [C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][S][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1] | c14ccccc1N=C(S)N2.n13ccnc1.C2CC3.CC4C |
CHEMBL1364309 | CN(C)CCC(=O)NCC1OCCc2ccccc21 | [C][N][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | C5C1OCCc2ccccc21.C4CC3=O.CN4C.N35 |
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