ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4942264 | CCNC(=O)CCCC(=O)NC(C)(C)Cc1ccccc1Cl | [C][C][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | C2(=O)CCCC3=O.c16ccccc1Cl.C5(C)(C)C6.CC4.N24.N35 |
CHEMBL4942265 | Cn1ncc2c(=O)[nH]c(N3CC4(CCCCC4)[C@H]3c3ccccc3)nc21 | [C][N][N][=C][C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][Branch2][N][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C@H1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring2][Ring1][=Branch1][Ring2][Ring1][=Branch2] | Cn1ncc2c(=O)[nH]c5nc21.N15CC2(CCCCC2)C16.c16ccccc1 |
CHEMBL4942266 | CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(C)C2CCCC2)cc1 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][P] | S7(=O)(=O)c1ccc8cc1.C19CCCC1.C3(=O)C6.N457.N69C.CC4.C5C.N38 |
CHEMBL4942267 | COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c(=O)c3c2cc(C)n3C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Ring1][#C][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][C][=C][Ring2][Ring1][=C] | n17c(=O)n8c(=O)c2c1cc(C)n2C.c15ccc6cc1.c18ccc(F)cc1.C4(=O)C7.CO5.N46 |
CHEMBL4942268 | COc1ccc(Br)c(CS(=O)(=O)Nc2nnc[nH]2)c1 | [C][O][C][=C][C][=C][Branch1][C][Br][C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][N][=C][NH1][Ring1][Branch1][=C][Ring1][P] | c13ccc(Br)c6c1.C6S4(=O)=O.c15nnc[nH]1.CO3.N45 |
CHEMBL4942269 | CN(Cc1ccccc1)C(=O)CCC1CCN(C(=O)c2cccc(N)n2)CC1 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1][C][C][Ring1][#C] | C17CCN4CC1.c16cccc(N)n1.c18ccccc1.C3(=O)CC7.CN35.C46=O.C58 |
CHEMBL1365966 | COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)CCc2nc(O)c3ccccc3n2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][N][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][C][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O][=C][Ring2][Ring1][P] | c19nc(O)c2ccccc2n1.c17ccc%10cc18.c15cccc6c1.C4(=O)CC9.C%10(F)(F)F.CO5.O67.N48 |
CHEMBL1365968 | Nc1ccc(-n2nncc2-c2ccc(Cl)cc2)cc1 | [N][C][=C][C][=C][Branch2][Ring1][Ring1][N][N][=N][C][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | Nc1ccc3cc1.c14ccc(Cl)cc1.n13nncc14 |
CHEMBL4942325 | O=C(NCc1cccs1)c1cc(N2CCCC2)ncn1 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][=N][Ring1][O] | c16cc5ncn1.c17cccs1.N15CCCC1.O=C36.N34.C47 |
CHEMBL4942326 | COc1cccc(CNC(=O)CN(C[C@H]2CCCO2)C(=O)OC(C)(C)C)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][C][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][=Branch2] | c18cccc4c1.C1%12CCCO1.C5(=O)C%10.C7(C)(C)C.N6%10%11.C36=O.CO8.C94.N59.C%11%12.O37 |
CHEMBL1366088 | CCCCN=C(S)NNC(=O)c1csc(C)c1C | [C][C][C][C][N][=C][Branch1][C][S][N][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][C][=C][Ring1][=Branch1][C] | CCCCN=C(S)NNC2=O.c12csc(C)c1C |
CHEMBL1366089 | COc1ccccc1NC(=O)CSc1nnc(-c2ccoc2C)o1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][C][=C][O][C][=Ring1][Branch1][C][O][Ring1][O] | c14ccccc16.c17nnc8o1.c18ccoc1C.C3(=O)C5.CO4.N36.S57 |
CHEMBL1366090 | O=C(Nc1ccccc1N1CCCCC1)c1ccc(OC(F)F)cc1 | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c14ccccc15.c16ccc3cc1.N15CCCCC1.O3C(F)F.O=C26.N24 |
CHEMBL1366091 | COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][P][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=N] | c16ccc%10c7c1.N18CCN9CC1.c1%11ccc(F)cc1.C4(=O)C8.C9C5=O.CO6.N4%10.N5%11.O7C |
CHEMBL4942397 | CN(C)C(=O)Cn1cnc(NC(=O)c2cn(C)nc2-c2ccco2)n1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=N][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1][=N][Ring2][Ring1][Ring1] | c16cn(C)nc18.n17cnc5n1.c18ccco1.C3(=O)C7.CN3C.C46=O.N45 |
CHEMBL4942398 | CC(Cn1cccn1)NC(=O)N1CCCC1c1cccs1 | [C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1] | N13CCCC16.n15cccn1.c16cccs1.CC4C5.C23=O.N24 |
CHEMBL4942399 | N#Cc1cncc(N2CC3CCC2C2CN(Cc4ccccc4)CC32)n1 | [N][#C][C][=C][N][=C][C][Branch2][Ring1][=N][N][C][C][C][C][C][Ring1][=Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][Ring1][N][=N][Ring2][Ring1][Branch2] | N16CC2CCC1C1CN5CC21.N#Cc1cncc6n1.c17ccccc1.C57 |
CHEMBL4942400 | CC(=O)N(c1nc(CN(C2CC2)[C@@H](C)c2ccc(Cl)cc2)cs1)C1CC1 | [C][C][=Branch1][C][=O][N][Branch2][Ring2][Ring2][C][=N][C][Branch2][Ring1][=Branch2][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][S][Ring2][Ring1][Ring1][C][C][C][Ring1][Ring1] | c1%10ccc(Cl)cc1.c16nc9cs1.CC3=O.N367.N458.C18CC1.C5%10C.C17CC1.C49 |
CHEMBL1367809 | Cc1nc2sc(C(c3cccc(F)c3)N3CCC(O)CC3)c(O)n2n1 | [C][C][N][=C][S][C][Branch2][Ring1][#Branch2][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][=C][Branch1][C][O][N][Ring2][Ring1][Branch1][N][=Ring2][Ring1][Branch2] | Cc1nc2sc5c(O)n2n1.c16cccc(F)c1.N14CCC(O)CC1.C456 |
CHEMBL1367811 | S=C(NCC1CCCO1)Nc1ccc(Cl)cc1 | [S][=C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c13ccc(Cl)cc1.S=C(N2)N3.C14CCCO1.C24 |
CHEMBL1367946 | CC(C)(C)c1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][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] | c18ccc7cc1.N14CCN5CC1.c16ccco1.CC8(C)C.C47=O.C56=O |
CHEMBL1367947 | COc1cc2c(cc1NC(=O)CCCN1C(=O)CCC1=O)oc1ccccc12 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2] | c14cc2c(cc15)oc1ccccc12.N16C(=O)CCC1=O.C3(=O)CCC6.CO4.N35 |
CHEMBL4942454 | O=S(=O)(c1ccc(F)cc1)N1CCN(Cc2csnn2)CC1 | [O][=S][=Branch1][C][=O][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][N][Branch1][=Branch2][C][C][=C][S][N][=N][Ring1][Branch1][C][C][Ring1][N] | O=S4(=O)c1ccc(F)cc1.N14CCN3CC1.c15csnn1.C35 |
CHEMBL4942456 | CCCN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)CC(=O)N(C)C | [C][C][C][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][=Branch1][C][=O][N][Branch1][C][C][C] | c18ccc(S(N)(=O)=O)cc1.C5C2=O.C7C3=O.CCC4.N457.C6C8.N3(C)C.N26 |
CHEMBL1367948 | COC(=O)[C@H](C)NC(=O)NC1CCCc2ccccc21 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N5C1CCCc2ccccc21.C3(=O)C6C.C45=O.CO3.N46 |
CHEMBL1367949 | Cc1cccc(N2C(=O)/C(=C/NCCCN3CCOCC3)c3ccccc3C2=O)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][/C][=Branch1][=C][=C][/N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=O][=C][Ring2][Ring1][=N] | N16C(=O)C(=CN4)c2ccccc2C1=O.Cc1cccc6c1.N15CCOCC1.C4CC5 |
CHEMBL1367950 | Cc1ccc(C(=O)OCc2nnc(-c3ccccc3)o2)cc1S(=O)(=O)N1CCOCC1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][Ring2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | Cc1ccc7cc1S6(=O)=O.c18nnc9o1.c19ccccc1.N16CCOCC1.C47=O.O45.C58 |
CHEMBL1369985 | O=C(Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3ccc(F)cc3F)c2=O)cc1)NCc1ccco1 | [O][=C][Branch2][Branch1][=Branch1][C][C][=C][C][=C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][=C][N][C][C][=C][C][... | n1%11c(=O)c2ccccc2n8c1=O.c17ccc(F)cc1F.c1%10ccc%11cc1.c19ccco1.O=C4C%10.C8C5=O.N57.N46.C69 |
CHEMBL1369986 | O=S(=O)(NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1 | [O][=S][=Branch1][C][=O][Branch2][Ring2][Ring1][N][C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=S5(=O)c1ccccc1.N14CCN6CC1.c16ccc(F)cc1.c17cccnc1.C3C47.N35 |
CHEMBL4942481 | Cc1nonc1COC(=O)c1nc(C)n2ccccc12 | [C][C][=N][O][N][=C][Ring1][Branch1][C][O][C][=Branch1][C][=O][C][N][=C][Branch1][C][C][N][C][=C][C][=C][C][=Ring1][#Branch2][Ring1][=Branch1] | c15nc(C)n2ccccc12.Cc1nonc16.C35=O.C46.O34 |
CHEMBL4942482 | CC(=O)N1CCCN(c2cc(-c3ccccc3)nc3ncnn23)CC1 | [C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Branch2][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=N][C][=N][N][Ring1][#C][Ring1][Branch1][C][C][Ring2][Ring1][=Branch1] | c15cc6nc2ncnn12.N14CCCN5CC1.c16ccccc1.CC4=O |
CHEMBL1370027 | CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)N2CCCC2)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][C] | c16ccc(S5(=O)=O)cc1.N13CCCC1.CC6(C)C.C4C3=O.N45 |
CHEMBL1370028 | CCCSc1nc2ccsc2c(=O)n1CC | [C][C][C][S][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C] | c15nc2ccsc2c(=O)n14.CCC3.S35.C4C |
CHEMBL1370029 | Cc1nc2cnc(N3CCN(C)CC3)nc2n(C)c1=O | [C][C][=N][C][=C][N][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][N][=C][Ring1][=N][N][Branch1][C][C][C][Ring2][Ring1][C][=O] | Cc1nc2cnc4nc2n(C)c1=O.N14CCN(C)CC1 |
CHEMBL1370030 | COc1ccc(CCNC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3c(C)c(C)sc32)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring2][=N][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][=C][Branch1][C][C][S][C][=Ring1][#Branch1][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#C][O][C] | n18c(=O)n%10c(=O)c2c(C)c(C)sc21.c15ccc9cc16.c1%10ccccc1.C4(=O)C8.C9C7.CO5.N47.O6C |
CHEMBL1370031 | COC(=O)c1ccc2c(=O)n(CCCN3CCCC3=O)c(=S)[nH]c2c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][C][=O][N][Branch1][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][=Branch1][C][=S][NH1][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c15ccc2c(=O)n6c(=S)[nH]c2c1.N17CCCC1=O.C6CC7.C45=O.CO4 |
CHEMBL1370032 | Cc1cccc(NC2=NC(N)=NC3(CCCCC3)N2)c1C | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=N][C][Branch1][C][N][=N][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][N][Ring1][N][=C][Ring2][Ring1][Ring1][C] | N4C1=NC(N)=NC2(CCCCC2)N1.Cc1cccc4c1C |
CHEMBL1372209 | Cc1ccc(NS(=O)(=O)c2ccc(-c3ccc(O)nn3)o2)cc1Cl | [C][C][=C][C][=C][Branch2][Ring1][=N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][N][=N][Ring1][#Branch1][O][Ring1][N][C][=C][Ring2][Ring1][=Branch1][Cl] | S4(=O)(=O)c1ccc6o1.Cc1ccc5cc1Cl.c16ccc(O)nn1.N45 |
CHEMBL4942602 | CCc1ncc2c(n1)CN(C(=O)c1csc3c1CCCC3)C2 | [C][C][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][S][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][Ring1][P] | c16ncc2c(n1)CN4C2.c15csc2c1CCCC2.C45=O.CC6 |
CHEMBL4942603 | Cc1ccc(F)cc1C(=O)N1C[C@@H]2[C@@H](CN(C)C)[C@@H]2C1 | [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@@H1][C@@H1][Branch1][#Branch1][C][N][Branch1][C][C][C][C@@H1][Ring1][#Branch1][C][Ring1][#Branch2] | Cc1ccc(F)cc15.N13CC2C6C2C1.C35=O.N4(C)C.C46 |
CHEMBL4942604 | CN(Cc1nccs1)C(=O)NC[C@H]1CCN(Cc2ccccc2F)C1 | [C][N][Branch1][=Branch2][C][C][=N][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=N] | c1%10ccccc1F.C19CCN7C1.c18nccs1.CN35.C34=O.C58.N46.C69.C7%10 |
CHEMBL1372210 | COc1ccc(CCn2c(C)cc(C(=O)CSc3nc(N)cc(O)n3)c2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][N][=C][C][Branch1][C][O][=N][Ring1][Branch2][=C][Ring2][Ring1][C][C][C][=C][Ring2][Ring1][O] | n17c(C)cc6c1C.c19nc(N)cc(O)n1.c14ccc8cc1.C6(=O)C5.C8C7.CO4.S59 |
CHEMBL1372212 | CCOc1cc(CNCCSc2nnnn2C)ccc1OCc1ccc(Cl)cc1Cl | [C][C][O][C][=C][C][Branch1][=C][C][N][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Ring1][P][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c16cc%11ccc17.c1%12ccc(Cl)cc1Cl.c14nnnn1C.C9C%10.CC3.O36.C8%11.N89.S%104.O57.C5%12 |
CHEMBL4942649 | N[C@H]1c2ccccc2C[C@@H]1Nc1nnc(C2CCC2)o1 | [N][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=Branch2][N][C][=N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][O][Ring1][=Branch2] | NC1c2ccccc2CC14.c13nnc5o1.C15CCC1.N34 |
CHEMBL4942650 | CC1CCN(c2nc(N3CCC(C)CC3)nc(N3CC4CC(C3)c3cccc(=O)n3C4)n2)CC1 | [C][C][C][C][N][Branch2][Branch1][C][C][=N][C][Branch1][N][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][Branch2][Ring1][=Branch2][N][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring1][N][=N][Ring2][Ring1][O][C][C][Ring2][Ring1][P] | N17CC2CC(C1)c1cccc(=O)n1C2.c15nc6nc7n1.CC1CCN5CC1.N16CCC(C)CC1 |
CHEMBL4942651 | Clc1cccc(OC2CN(C[C@@H]3CCCN4CCCC[C@H]34)C2)c1 | [Cl][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C][C][N][Branch1][S][C][C@@H1][C][C][C][N][C][C][C][C][C@H1][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][#C][=C][Ring2][Ring1][=Branch1] | C18CCCN2CCCCC12.Clc1cccc6c1.C15CN7C1.O56.C78 |
CHEMBL4942652 | Cc1cc(C)cc(OC(=O)c2cccc(N3C(=O)C4CCC(c5ccccc5)CC4C3=O)c2)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][=N][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][Ring1][S][=O][=C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][P] | N19C(=O)C2CCC%10CC2C1=O.Cc1cc7cc(C)c1.c18cccc9c1.c1%10ccccc1.C68=O.O67 |
CHEMBL4942653 | Cc1nc2ccc(CNC(=O)N3CCC(c4nnc(CO)n4C)CC3)cc2[nH]1 | [C][C][=N][C][=C][C][=C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][C][=N][N][=C][Branch1][Ring1][C][O][N][Ring1][#Branch1][C][C][C][Ring1][=C][C][=C][Ring2][Ring1][Branch2][NH1][Ring2][Ring1][O] | Cc1nc2ccc9cc2[nH]1.N16CCC%10CC1.c1%10nnc8n1C.C56=O.C79.N57.C8O |
CHEMBL4942654 | CC(C)[C@H]1CCCN(C(=O)CCc2cncs2)CC1 | [C][C][Branch1][C][C][C@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][=C][N][=C][S][Ring1][Branch1][C][C][Ring1][S] | C15CCCN3CC1.C3(=O)CC4.c14cncs1.CC5C |
CHEMBL4942655 | CCOC1(OCC)[C@@H](c2ccc(Cl)cc2)C(C#N)(C#N)C1(OCC)OCC | [C][C][O][C][Branch1][Ring2][O][C][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][Ring1][C][#N][Branch1][Ring1][C][#N][C][Ring2][Ring1][C][Branch1][Ring2][O][C][C][O][C][C] | C178C%11C(C#N)(C#N)C19%10.c1%11ccc(Cl)cc1.CC3.O37.O48.C4C.O59.C5C.O6%10.C6C |
CHEMBL4942656 | Cc1ccc(CCC(=O)N2CCc3nc[nH]c(=O)c3C2)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][C][C][N][=C][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | N14CCc2nc[nH]c(=O)c2C1.Cc1ccc5c(C)c1.C5CC4=O |
CHEMBL1372215 | COCC(=O)NC(C)c1nc2ccccc2[nH]1 | [C][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c16nc2ccccc2[nH]1.C4C3=O.C56C.CO4.N35 |
CHEMBL1365972 | CN1C(=O)c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2C1=O | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F][C][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][Branch2][=O] | CN1C(=O)c2ccc5cc2C1=O.c16c(F)c(F)c(F)c(F)c1F.C46=O.N45 |
CHEMBL4942714 | CC(C)CN1CCO[C@@H](COC(=O)c2ccnn2C)C1 | [C][C][Branch1][C][C][C][N][C][C][O][C@@H1][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][C][Ring1][S] | N15CCOC7C1.c16ccnn1C.CC(C)C5.C36=O.C47.O34 |
CHEMBL4942715 | C=CCc1c(C)nc(N)nc1N1CCN(Cc2nccn2C)CC1 | [C][=C][C][C][=C][Branch1][C][C][N][=C][Branch1][C][N][N][=C][Ring1][Branch2][N][C][C][N][Branch1][#Branch2][C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][Ring1][=N] | c16c4nc(N)nc1C.N14CCN3CC1.c15nccn1C.C=CC6.C35 |
CHEMBL4942716 | COc1ccc2[nH]c3c(c2c1)CC(C(=O)O)NC3c1ccc(OC)c(CN2CCN(c3ccccc3F)CC2)c1 | [C][O][C][=C][C][=C][NH1][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][Ring1][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch1][C][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N][=C][Ring... | c14ccc2[nH]c3c(c2c1)CC8NC3c1ccc5c9c1.N16CCN7CC1.c17ccccc1F.C8(=O)O.CO4.O5C.C69 |
CHEMBL4942717 | Cc1nc2ccc(C(=O)N[C@H]3CCC(=O)NC34CCC4)cc2n1C | [C][C][=N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][C][C][C][Ring1][Ring2][C][=C][Ring2][Ring1][Ring1][N][Ring2][Ring1][=Branch1][C] | Cc1nc2ccc7cc2n1C.C16CCC(=O)NC12CCC2.C57=O.N56 |
CHEMBL1365975 | CCOc1ccc(CNC(=O)CCCC(=O)n2nc(C)c3ccccc32)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][N][=C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch2] | C4(=O)CCCC(=O)n1nc(C)c2ccccc21.c16ccc8cc1.CC5.O56.C78.N47 |
CHEMBL1365976 | N#CCOc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O | [N][#C][C][O][C][=C][O][C][Branch2][Ring1][#Branch1][C][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N][=C][C][Ring2][Ring1][Ring2][=O] | c15coc8cc1=O.N16CCN7CC1.c17cccc(Cl)c1.N#CC4.O45.C68 |
CHEMBL1365977 | CCC(C)(C)n1nnnc1C(c1cc2cc(C)cc(C)c2nc1O)N1CCN(C(=O)c2ccco2)CC1 | [C][C][C][Branch1][C][C][Branch1][C][C][N][N][=N][N][=C][Ring1][Branch1][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][N][=C][Ring1][N][O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N] | c18cc2cc(C)cc(C)c2nc1O.N14CCN3CC1.n16nnnc17.CCC6(C)C.c15ccco1.C478.C35=O |
CHEMBL1366096 | COc1cccc(C2Nc3ccccc3N=C3CC(C)(C)CC(O)=C32)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][S][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=C][Ring1][=Branch2][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2] | C15Nc2ccccc2N=C2CC(C)(C)CC(O)=C21.c14cccc5c1.CO4 |
CHEMBL1366097 | CCN(C(=O)Cn1cnc2c(nc3n2CCCCC3)c1=O)c1cccc(Cl)c1 | [C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch1][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][Ring1][=C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | n17cnc2c(nc3n2CCCCC3)c1=O.c16cccc(Cl)c1.C4(=O)C7.N456.CC5 |
CHEMBL4942801 | COc1cccc([C@H]2CC(=O)Nc3c2cnn3C)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][C][C@H1][C][C][=Branch1][C][=O][N][C][=C][Ring1][#Branch1][C][=N][N][Ring1][Branch1][C][=C][Ring1][P] | c14cccc(C2CC(=O)Nc3c2cnn3C)c1.CO4 |
CHEMBL4942802 | COC[C@@H](O)CCNC(=O)Nc1cc(Br)c(F)cc1C | [C][O][C][C@@H1][Branch1][C][O][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Br][=C][Branch1][C][F][C][=C][Ring1][Branch2][C] | c16cc(Br)c(F)cc1C.C4C(O)CC5.C23=O.CO4.N25.N36 |
CHEMBL4942803 | CCOC(=O)c1c(S(=O)(=O)NCC(=O)Nc2ccc(C)cc2C)c(C)n(CC)c1C | [C][C][O][C][=Branch1][C][=O][C][C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Branch1][C][C][N][Branch1][Ring1][C][C][C][=Ring2][Ring1][Branch2][C] | c19c(S7(=O)=O)c(C)n%10c1C.c18ccc(C)cc1C.C6C4=O.C39=O.CC5.O35.N67.N48.C%10C |
CHEMBL4942804 | Fc1ccc(N2CCCCC2)c(NCc2cc[nH]n2)c1 | [F][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][#Branch2][N][C][C][C][=C][NH1][N][=Ring1][Branch1][=C][Ring2][Ring1][Ring1] | Fc1ccc4c5c1.N14CCCCC1.c16cc[nH]n1.N35.C36 |
CHEMBL4942805 | Cc1nnc(-c2ccc3ccn(CC(=O)Nc4ccc(F)c(Cl)c4)c3c2)o1 | [C][C][=N][N][=C][Branch2][Ring2][=Branch1][C][=C][C][=C][C][=C][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][P][=C][Ring2][Ring1][Branch1][O][Ring2][Ring1][#Branch2] | c18ccc2ccn7c2c1.c16ccc(F)c(Cl)c1.Cc1nnc8o1.C7C5=O.N56 |
CHEMBL4942806 | CCc1cc(N2C[C@@H]3NC(=O)CN(C)Cc4ccc(OC)c(c4)Oc4cccc(c4)CO[C@H]3C2)nc(N(C)C)n1 | [C][C][C][=C][C][Branch2][Branch1][C][N][C][C@@H1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=Branch1][Ring2][=C][Ring1][Branch2][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C@H1][Ring2][Ring1][#Branch2][C][Ring2][Ring1][=N][=N][C][Branch1][=Branch1][N][Br... | N16CC2NC(=O)CN(C)Cc3ccc5c(c3)Oc3cccc(c3)COC2C1.c18cc6nc7n1.N7(C)C.CC8.O5C |
CHEMBL4942807 | Cc1ncsc1CNc1ccc2c(c1)CCN2C(=O)OC(C)(C)C | [C][C][N][=C][S][C][=Ring1][Branch1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | c17ccc2c(c1)CCN24.Cc1ncsc18.C5(C)(C)C.C34=O.C68.N67.O35 |
CHEMBL1367683 | CC(OC(=O)c1cccnc1SCc1cc(=O)n2ccccc2n1)c1ccccn1 | [C][C][Branch2][Ring1][P][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O][C][=C][C][=C][C][=N][Ring1][=Branch1] | c18cc(=O)n2ccccc2n1.c16cccnc19.c17ccccn1.CC47.C36=O.O34.S59.C58 |
CHEMBL1367813 | CCCCN(CC)CCCNC(=O)c1cn(C)c(=O)c2c1c1ccccc1n2C | [C][C][C][C][N][Branch1][Ring1][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C] | c18cn(C)c(=O)c2c1c1ccccc1n2C.CCCC4.C6CC7.N456.C38=O.C5C.N37 |
CHEMBL1367814 | CCn1cc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)NCCN2CCOCC2)c2ccccc21 | [C][C][N][C][=C][Branch2][Ring2][C][/C][=C][Branch1][#C][\N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][S] | n19cc(C=8)c2ccccc21.c17ccccc1Cl.C=8(N3)C4=O.N16CCOCC1.C37=O.C5C6.CC9.N45 |
CHEMBL4942856 | O=C(c1cnc(CN2CCCC2)s1)N1CCc2[nH]cnc2C1 | [O][=C][Branch2][Ring1][C][C][=C][N][=C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][S][Ring1][O][N][C][C][C][NH1][C][=N][C][=Ring1][Branch1][C][Ring1][=Branch2] | N13CCc2[nH]cnc2C1.c15cnc6s1.N14CCCC1.O=C35.C46 |
CHEMBL4942857 | CNC(=O)c1ccc(N(C)CC2(O)CCCC2)nn1 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][Branch1][C][C][C][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1][N][=N][Ring1][#C] | c16ccc5nn1.C17(O)CCCC1.C36=O.N45C.CN3.C47 |
CHEMBL1367816 | O=C(O)c1cccc(CSc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)c1 | [O][=C][Branch1][C][O][C][=C][C][=C][C][Branch2][Ring2][C][C][S][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][P][=C][Ring2][Ring1][=Branch2] | c18nc6cc9n1.c15cccc7c1.c19ccc(Cl)cc1.C6(F)(F)F.O=C5O.C47.S48 |
CHEMBL1367817 | COc1cccc(C(=O)NCCSc2c(-c3ccc(F)cc3)[nH]c3ccccc23)c1OC | [C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][S][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][=C][Ring2][Ring1][N][O][C] | c1%10c%11[nH]c2ccccc12.c15cccc9c16.c1%11ccc(F)cc1.C49=O.C7C8.CO5.N47.S8%10.O6C |
CHEMBL1369731 | Clc1ccc2nc(-c3ccc(Br)o3)c(Nc3ccc4c(c3)OCCO4)n2c1 | [Cl][C][C][=C][C][=N][C][Branch1][O][C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][Ring2][Ring1][=Branch1][C][=Ring2][Ring1][#Branch2] | Clc1ccc2nc7c5n2c1.c16ccc2c(c1)OCCO2.c17ccc(Br)o1.N56 |
CHEMBL4942915 | O=C(c1ccc2nncn2c1)N1CCOc2c(Cl)cccc21 | [O][=C][Branch1][=C][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][N][C][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][O] | N13CCOc2c(Cl)cccc21.c14ccc2nncn2c1.O=C34 |
CHEMBL4942916 | CCCN(Cc1cccnc1)C(=O)c1cnc(-c2csc(C)n2)nc1O | [C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][N][=C][Ring1][N][O] | c16cnc8nc1O.c17cccnc1.c18csc(C)n1.CCC4.N345.C36=O.C57 |
CHEMBL4942917 | CN(Cc1ccccc1)Cc1cncc(-c2ccccc2F)c1 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][N][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring1][=N] | c16cncc7c1.c17ccccc1F.c15ccccc1.CN34.C35.C46 |
CHEMBL4942918 | Cc1noc(C)c1CCC(=O)N(C)C1CN(c2ccc3nnc(C)n3n2)C1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][P][C][C][=C][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][N][=Ring1][#Branch2][C][Ring1][=C] | c15ccc2nnc(C)n2n1.Cc1noc(C)c17.C7CC4=O.C16CN5C1.N46C |
CHEMBL4942919 | CC1CC(c2ccccc2F)N(c2nccc(C(F)(F)F)n2)C1 | [C][C][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Branch2][Ring1][Ring1][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2][C][Ring2][Ring1][=Branch1] | CC1CC5N3C1.c15ccccc1F.c13nccc4n1.C4(F)(F)F |
CHEMBL4942920 | COc1ccc(C(=O)N2CCN(C3CC(OCc4ccccc4)C3)CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][#Branch2] | c18ccc%10cc1.N15CCN9CC1.c1%11ccccc1.C19CC7C1.C5%10=O.CO8.O67.C6%11 |
CHEMBL4942921 | CCc1ncnc(CC)c1C(=O)NC[C@@H]1CNC(=O)C1 | [C][C][C][=N][C][=N][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C@@H1][C][N][C][=Branch1][C][=O][C][Ring1][=Branch1] | c15ncnc6c14.C17CNC(=O)C1.C24=O.CC5.C6C.N23.C37 |
CHEMBL1369732 | Cc1sc2nc(SCC(=O)NCc3cccs3)nc(O)c2c1C | [C][C][S][C][=N][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][=N][C][Branch1][C][O][=C][Ring2][Ring1][C][C][=Ring2][Ring1][Branch1][C] | Cc1sc2nc8nc(O)c2c1C.c17cccs1.C6C4=O.S68.N45.C57 |
CHEMBL1369733 | COc1cccc(NS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCCC4)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][NH1][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][C][C][C][C][Ring1][#Branch2][=C][Ring2][Ring1][=Branch2] | S6(=O)(=O)c1ccc2[nH]c3c(c2c1)CCCCCC3.c15cccc7c1.CO5.N67 |
CHEMBL1369734 | Cc1cnc(CNC(=O)c2cc(COc3cccc(C(F)(F)F)c3)on2)cn1 | [C][C][=C][N][=C][Branch2][Ring2][Branch1][C][N][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][O][N][=Ring1][P][C][=N][Ring2][Ring1][O] | Cc1cnc9cn1.c16cccc%11c1.c18cc%10on1.C%11(F)(F)F.C48=O.C79.N47.C5%10.O56 |
CHEMBL4942986 | O=C(O)c1cccc(C(=O)Nc2cccc3[nH]ccc23)n1 | [O][=C][Branch1][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][=N][Ring2][Ring1][C] | c15cccc2[nH]ccc12.c16cccc7n1.O=C6O.C47=O.N45 |
CHEMBL4942987 | COc1ccc(CC(C(=O)OC2CC(C)N(C)C(C)C2)c2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][N][Branch1][C][C][C][Branch1][C][C][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2] | C14CC(C)N(C)C(C)C1.c15ccc6cc1.C6C7C3=O.c17ccccc1.CO5.O34 |
CHEMBL4942988 | COc1ccc(NC(=O)c2ccc(NC(=O)CCc3c(C)noc3C)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][O] | c16ccc7cc1.c19ccc8cc1.c1%10c(C)noc1C.C5(=O)CC%10.C49=O.CO6.N47.N58 |
CHEMBL4942989 | O=C1CCC(C(=O)NC(Cc2ccccc2)[C@H]2C[C@H](O)C2)=NN1 | [O][=C][C][C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C@H1][Branch1][C][O][C][Ring1][Branch1][=N][N][Ring2][Ring1][=Branch1] | O=C1CCC(C3=O)=NN1.c16ccccc1.C15CC(O)C1.C45C6.N34 |
CHEMBL4942990 | O=C1[C@@H]2CCCN2C(=O)N1Cc1ccn(-c2ccc(F)cc2F)n1 | [O][=C][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][C][=C][N][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][=Ring1][=N] | O=C1C2CCCN2C(=O)N13.c15ccc(F)cc1F.c14ccn5n1.C34 |
CHEMBL4942991 | Cc1nc(C)c(C)c(N[C@H]2CCC[C@H]2C(N)=O)n1 | [C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][C][Branch1][=C][N][C@H1][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][N][=O][=N][Ring1][P] | Cc1nc3c(C)c(C)n1.C14CCCC15.C5(N)=O.N34 |
CHEMBL4942992 | Cn1nc(NC(=O)NC[C@@H]2CCC[C@H]2O)cc1OC(F)F | [C][N][N][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][O][C][=C][Ring1][S][O][C][Branch1][C][F][F] | Cn1nc7cc15.C18CCCC1O.O5C(F)F.C34=O.N37.N46.C68 |
CHEMBL4942993 | COc1cc(C)cc2c(C)c(C(=O)N3CC(C(F)(F)F)C3)oc12 | [C][O][C][=C][C][Branch1][C][C][=C][C][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][Branch2][O][C][Ring2][Ring1][Branch1][=Ring1][S] | c15cc(C)cc2c(C)c6oc12.N14CC7C1.C7(F)(F)F.C46=O.CO5 |
CHEMBL1369736 | COc1ccc(C(CC(=O)O)NC(=O)c2ccco2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] | c14ccc7cc1.C57CC(=O)O.c16ccco1.C36=O.CO4.N35 |
CHEMBL1369737 | CC1=NN(c2ccccc2)C(=O)C1=C(C)C | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][N][=C][Branch1][C][C][C] | CC1=NN4C(=O)C1=3.c14ccccc1.C=3(C)C |
CHEMBL1371762 | CCOC(=O)c1ccc2nc(-c3ccc(S(=O)(=O)F)cc3)cc(O)c2c1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][F][C][=C][Ring1][#Branch2][C][=C][Branch1][C][O][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c16ccc2nc7cc(O)c2c1.c17ccc(S(=O)(=O)F)cc1.C46=O.CC5.O45 |
CHEMBL1371763 | CC(OC(=O)C1=COCCO1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 | [C][C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][O][C][C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][#C] | c17cccc(S6(=O)=O)c1.C3(=O)C1=COCCO1.N16CCOCC1.CC5C4=O.O35.N47 |
CHEMBL4943069 | O=C(Nc1nnc(-c2cccs2)o1)c1ccc2c(c1)OCO2 | [O][=C][Branch2][Ring1][C][N][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][Ring1][#Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c15ccc2c(c1)OCO2.c14nnc6o1.c16cccs1.O=C35.N34 |
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