ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4945115 | CC(=O)Nc1ccc(S(=O)(=O)N2CCc3c(c(-c4nnc(-c5ccc(C)cc5)o4)nn3C)C2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][Branch2][Ring1][=C][C][Branch2][Ring1][Branch1][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][Ring1][N][=N][N][Ring1][P][C][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1]... | N17CCc2c(c9nn2C)C1.c18ccc(S7(=O)=O)cc1.c1%10ccc(C)cc1.c19nnc%10o1.CC6=O.N68 |
CHEMBL4945116 | CCn1ccc(C(=O)N2CC[C@H](c3nc(CCOCC4CCOCC4)no3)C2)n1 | [C][C][N][C][=C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][=Branch1][C][=N][C][Branch1][=N][C][C][O][C][C][C][C][O][C][C][Ring1][=Branch1][=N][O][Ring1][#C][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][O] | n19ccc8n1.N15CCC%12C1.c1%12nc%10no1.C1%11CCOCC1.C58=O.C%10C6.CC9.O67.C7%11 |
CHEMBL4945117 | Cc1csc(CNC(=O)C(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)n1 | [C][C][=C][S][C][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2][=O][=N][Ring2][Ring1][Branch2] | c17ccc2c(c1)C(=O)N(C)C2=O.Cc1csc8n1.C4(=O)C5=O.C68.N46.N57 |
CHEMBL1368080 | Cc1ccsc1CN(C)C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O | [C][C][C][=C][S][C][=Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O] | N15C(=O)NC78C1=O.Cc1ccsc16.c17ccccc1.c18ccccc1.C3(=O)C5.N34C.C46 |
CHEMBL1368081 | CCOc1ccc(NS(=O)(=O)c2cc(C)c(C)cc2C)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][=C][Ring2][Ring1][Ring1] | S5(=O)(=O)c1cc(C)c(C)cc1C.c14ccc6cc1.CC3.O34.N56 |
CHEMBL1368209 | Cc1cc2c(c(=O)n1Cc1ccccc1)[C@H]1O[C@](CCCCN3C(=O)c4ccccc4C3=O)(Cc3ccccc31)O2 | [C][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][O][C@][Branch2][Ring1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][Branch1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Bran... | Cc1cc2c(c(=O)n15)C1OC7(Cc3ccccc31)O2.N16C(=O)c2ccccc2C1=O.c18ccccc1.C7CCC6.C58 |
CHEMBL1368210 | Cc1cccc(CNCCc2c[nH]c3ccccc23)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][C][C][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c17c[nH]c2ccccc12.Cc1cccc6c1.C5C7.C46.N45 |
CHEMBL1368211 | O=C(NNC(=O)C1C2CCC(C2)C1C(=O)O)c1ccc(Br)o1 | [O][=C][Branch2][Ring1][=Branch2][N][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1] | C14C2CCC(C2)C15.O=C3NNC4=O.c13ccc(Br)o1.C5(=O)O |
CHEMBL4945131 | CCn1cncc1CNC(=O)N1CCN(Cc2cccc(C)c2)C(=O)[C@@H]1C | [C][C][N][C][=N][C][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C@@H1][Ring1][#C][C] | N14CCN7C(=O)C1C.c19cccc(C)c1.n16cncc18.C34=O.CC6.C58.N35.C79 |
CHEMBL4945132 | CC(=O)N1CCC(C(=O)Nc2ccc(OCCCc3ccccc3)cc2)CC1 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][C][C][Ring2][Ring1][=Branch2] | N14CCC9CC1.c18ccc7cc1.c1%10ccccc1.C6CC%10.CC4=O.C59=O.N58.O67 |
CHEMBL4945134 | CC(C)n1ccc2cc(C(=O)N3CCN(S(C)(=O)=O)CC3)ccc21 | [C][C][Branch1][C][C][N][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | n17ccc2cc6ccc21.N14CCN5CC1.S5(C)(=O)=O.CC7C.C46=O |
CHEMBL4945135 | Cc1cccc(C)c1CN(C)C(=O)NCc1cnnn1C | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][N][=N][N][Ring1][Branch1][C] | Cc1cccc(C)c17.c16cnnn1C.N24C.C23=O.C47.N35.C56 |
CHEMBL1368212 | O=S1(=O)N=C(Nc2nc3c(s2)CCCC3)c2ccccc21 | [O][=S][=Branch1][C][=O][N][=C][Branch1][P][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | O=S1(=O)N=C(N4)c2ccccc21.c14nc2c(s1)CCCC2 |
CHEMBL1368213 | Cc1nc(SCC(=O)NC2CCCCC2)nc(O)c1C | [C][C][=N][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=N][C][Branch1][C][O][=C][Ring2][Ring1][C][C] | Cc1nc6nc(O)c1C.C15CCCCC1.C4C3=O.S46.N35 |
CHEMBL1368214 | Cc1sc2ncnc(Sc3ccccc3C(=O)Nc3ccc(C#N)cc3)c2c1C | [C][C][S][C][=N][C][=N][C][Branch2][Ring1][O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][Ring2][Ring1][Branch2][C][=Ring2][Ring1][O][C] | Cc1sc2ncnc7c2c1C.c15ccc(C#N)cc1.c18ccccc16.C46=O.S78.N45 |
CHEMBL1370088 | COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c17ccc(S6(=O)=O)cc1.N16CCc2ccccc21.c15ccccc18.C48=O.CO5.N47 |
CHEMBL4945144 | COC(=O)C1CC(O)CN1Cc1cnn(C)c1C(F)(F)F | [C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][N][Ring1][=Branch1][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | C14CC(O)CN13.c16cnn(C)c15.C5(F)(F)F.C24=O.CO2.C36 |
CHEMBL4945145 | O=C(NCc1cc2c(cc1OC(F)F)OCO2)Nc1ccsc1Cl | [O][=C][Branch2][Ring1][Branch2][N][C][C][=C][C][=C][Branch1][O][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][O][C][O][Ring1][O][N][C][C][=C][S][C][=Ring1][Branch1][Cl] | c18cc2c(cc15)OCO2.c17ccsc1Cl.O5C(F)F.O=C34.N36.C68.N47 |
CHEMBL4945146 | O=C(NC1CC=CCC1C(F)(F)F)c1cnnc2ccccc12 | [O][=C][Branch2][Ring1][C][N][C][C][C][=C][C][C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c15cnnc2ccccc12.C14CC=CCC16.C6(F)(F)F.O=C35.N34 |
CHEMBL1370089 | CC1(C)CC(=O)c2cc(OCC(=O)N3CCN(c4ccccc4F)CC3)ccc2O1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch2][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N][=C][C][=C][Ring2][Ring1][#Branch1][O][Ring2][Ring1][=N] | CC1(C)CC(=O)c2cc7ccc2O1.N15CCN8CC1.c18ccccc1F.C6C5=O.O67 |
CHEMBL1370090 | FC(F)(F)c1cc(-c2ccco2)nc(N2CCOCC2)n1 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][P] | c14cc5nc3n1.N13CCOCC1.c15ccco1.FC4(F)F |
CHEMBL1370148 | Cc1c(NC(=O)C(C)OC(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C | [C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch2][C] | Cc1c6c(=O)n8n1C.c18ccccc1.C4(=O)C5C.c17cccs1.C37=O.N46.O35 |
CHEMBL1370149 | COc1ccc2c(c1OC)C(C1c3c(cc4c(c3OC)OCO4)CCN1C)OC2=O | [C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][Branch2][Ring1][O][C][C][=C][Branch1][S][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][O][C][O][Ring1][Branch2][C][C][N][Ring1][#C][C][O][C][Ring2][Ring1][Branch2][=O] | c15ccc2c(c16)C(C1c3c(cc4c(c37)OCO4)CCN1C)OC2=O.CO5.O6C.O7C |
CHEMBL4945166 | CCn1ncnc1[C@H](C)NC(=O)Nc1ccc(Cl)c(C)c1 | [C][C][N][N][=C][N][=C][Ring1][Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][Branch2] | c15ccc(Cl)c(C)c1.n16ncnc17.C47C.C23=O.CC6.N24.N35 |
CHEMBL4945167 | COc1cc2c(cc1OC)C(=O)N(Cc1ccccc1)C(=O)C2=O | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1][=O] | c13cc2c(cc14)C(=O)N5C(=O)C2=O.c16ccccc1.CO3.O4C.C56 |
CHEMBL4945168 | CN1CCN([C@H]2CCCCN(C(=O)N(C)c3ccc(F)cc3)C2)CC1 | [C][N][C][C][N][Branch2][Ring1][P][C@H1][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2] | C17CCCCN4C1.CN1CCN7CC1.c16ccc(F)cc1.C45=O.N56C |
CHEMBL4945169 | Cc1nnc(N2CCN(C(=O)c3sc4cccc(F)c4c3C)CC2)c(C#N)c1C | [C][C][=N][N][=C][Branch2][Ring2][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][C][C][Ring2][Ring1][Ring1][C][Branch1][Ring1][C][#N][=C][Ring2][Ring1][O][C] | c17sc2cccc(F)c2c1C.Cc1nnc6c(C#N)c1C.N16CCN5CC1.C57=O |
CHEMBL4945170 | Cc1oc(C(C)(C)C)cc1CN1CCN(S(C)(=O)=O)CC1 | [C][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][=Ring1][=Branch2][C][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2] | Cc1oc4cc15.N12CCN3CC1.C4(C)(C)C.S3(C)(=O)=O.C25 |
CHEMBL1370150 | CCOC(=O)CNC(=O)CSc1nc2cccnc2n1CC | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C] | c19nc2cccnc2n18.C3(=O)C6.C4(=O)C7.CC5.O35.N46.S79.C8C |
CHEMBL1370151 | Cc1ccc(N(CC(=O)N2CCc3ccccc32)S(=O)(=O)c2cccs2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][Branch1][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][O] | N14CCc2ccccc21.S6(=O)(=O)c1cccs1.Cc1ccc7cc1.C5C4=O.N567 |
CHEMBL1364135 | COc1ccc(N(CC(=O)Nc2cccc(C)c2)S(=O)(=O)c2c(C)n[nH]c2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch2][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][N] | S6(=O)(=O)c1c(C)n[nH]c1C.c14ccc7cc1.c18cccc(C)c1.C5C3=O.N567.CO4.N38 |
CHEMBL4945273 | Cc1n[nH]c(C)c1CN(C)CCC(=O)NC(C)(C)C | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | Cc1n[nH]c(C)c16.C4CC2=O.C5(C)(C)C.N34C.C36.N25 |
CHEMBL4945274 | Cc1nc(C)c([C@H](C)NC(=O)CCC(=O)c2ccc(Cl)cc2)s1 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring2][Ring1][=Branch1] | Cc1nc(C)c6s1.C3(=O)CCC5=O.c15ccc(Cl)cc1.C46C.N34 |
CHEMBL1364136 | CC(=O)c1ccc(NC(=O)COc2ccccc2C(=O)Nc2ccc(C)cn2)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][O] | c19ccc8cc1.c16ccccc1%10.c17ccc(C)cn1.C3(=O)C5.CC9=O.C4%10=O.N38.O56.N47 |
CHEMBL1364137 | Cc1ccc2nc(Cl)c(/C=C/C(=O)c3ccco3)cc2c1 | [C][C][=C][C][=C][N][=C][Branch1][C][Cl][C][Branch1][=C][/C][=C][/C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][C][Ring1][S][=C][Ring2][Ring1][Ring2] | Cc1ccc2nc(Cl)c(C=5)cc2c1.c14ccco1.C=5C4=O |
CHEMBL1364138 | CC1CCCCN1C(=O)CSc1nnc(-c2ccccc2Cl)[nH]1 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][NH1][Ring1][N] | CC1CCCCN13.c16ccccc1Cl.c15nnc6[nH]1.C3(=O)C4.S45 |
CHEMBL1364139 | CCC(CC)c1nnc(NC(=O)/C=C/c2ccco2)s1 | [C][C][C][Branch1][Ring1][C][C][C][=N][N][=C][Branch1][#C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][O][Ring1][Branch1][S][Ring1][#C] | c16nnc4s1.C=5c1ccco1.CCC6CC.C3(=O)C=5.N34 |
CHEMBL4945286 | Cc1cccnc1CC(=O)NCC1(N(C)C)CCCC1 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][N][Branch1][C][C][C][C][C][C][C][Ring1][Branch2] | Cc1cccnc15.C146CCCC1.C5C2=O.N4(C)C.N23.C36 |
CHEMBL1364266 | Nc1nc(N)c(N=Nc2ccc(C(=O)O)cc2)c(N)n1 | [N][C][=N][C][Branch1][C][N][=C][Branch2][Ring1][C][N][=N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][Branch1][C][N][=N][Ring2][Ring1][Ring1] | Nc1nc(N)c(N=Nc2ccc3cc2)c(N)n1.C3(=O)O |
CHEMBL1364267 | CC(Sc1nnc(NCc2ccccc2)s1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O | [C][C][Branch2][Ring1][Branch1][S][C][=N][N][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O] | c17ccc2c(c1)C(=O)c1ccccc1C2=O.c19nnc6s1.c18ccccc1.CC5C3=O.S59.N46.C48.N37 |
CHEMBL1366229 | O=C(Nc1c(F)cccc1F)c1ccc(-n2cncn2)nc1 | [O][=C][Branch1][=C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][O] | c14c(F)cccc1F.c15ccc6nc1.n16cncn1.O=C35.N34 |
CHEMBL4945292 | CC(=O)N1CCCN(CC(=O)N2CCc3sccc3C2)CC1 | [C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][C][C][Ring2][Ring1][Ring1] | N15CCc2sccc2C1.N14CCCN6CC1.C6C5=O.CC4=O |
CHEMBL4945293 | O=C1NCCCC[C@@H]1Cc1nc(-c2cnc3ccccn23)no1 | [O][=C][N][C][C][C][C][C@@H1][Ring1][#Branch1][C][C][=N][C][Branch1][=C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=N][O][Ring1][=C] | c16cnc2ccccn12.O=C1NCCCCC15.c14nc6no1.C45 |
CHEMBL1366232 | COc1ccc(OC)c(-c2cc(C(=O)Nc3ccc(F)cc3F)no2)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][N][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=N][O][Ring1][S][=C][Ring2][Ring1][Branch2] | c15ccc6c9c1.c17ccc(F)cc1F.c19cc8no1.C48=O.CO5.O6C.N47 |
CHEMBL1366234 | CCOc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CC1CCCO1 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][C][C][C][O][Ring1][Branch1] | c1%10nc2ccccc2c(=O)n18.c15ccccc17.C19CCCO1.C3(=O)C6.CC4.O45.N37.S6%10.C89 |
CHEMBL1366235 | CN(C)Cc1ccc(Sc2cccc(Cl)c2)cc1 | [C][N][Branch1][C][C][C][C][=C][C][=C][Branch1][=N][S][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring1][=C] | c14ccc5cc1.c16cccc(Cl)c1.CN3C.C34.S56 |
CHEMBL4945303 | CCCC(CCC)C(=O)Nc1ccc(NC(C)=O)cc1 | [C][C][C][C][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2] | CCCC(CCC)C2=O.c14ccc5cc1.C3(C)=O.N24.N35 |
CHEMBL4945304 | O=C(c1cc(-c2ccco2)n[nH]1)N1CC[C@H](c2ncon2)C1 | [O][=C][Branch1][P][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][NH1][Ring1][#Branch2][N][C][C][C@H1][Branch1][Branch2][C][N][=C][O][N][=Ring1][Branch1][C][Ring1][#Branch2] | c14cc5n[nH]1.N13CCC6C1.c15ccco1.c16ncon1.O=C34 |
CHEMBL4945305 | COc1cccc2c1OC[C@H](NC(=O)c1cnc(N(C)C)cn1)C2=O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=N][Ring1][=Branch2][C][Ring2][Ring1][C][=O] | c14cccc2c1OCC6C2=O.c17cnc5cn1.C37=O.N5(C)C.CO4.N36 |
CHEMBL1366359 | COc1ccc2cc(C)c3nnc(SCC(=O)Nc4cc(OC)c(OC)cc4C(=O)O)n3c2c1 | [C][O][C][=C][C][=C][C][=C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][=N][S][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][N][Ring2][Ring1][#Branch1][C][Ring2][Ring1][N][=C][Ring2][Ring1][S] | c16ccc2cc(C)c3nnc%12n3c2c1.c1%10cc7c8cc1%11.C9C5=O.C%11(=O)O.CO6.S9%12.N5%10.O7C.O8C |
CHEMBL1367960 | COC(=O)c1cccc(C23CC4(C2)[C@H](CN(Cc2ccc(-c5ccccc5)cc2)[C@@H]4c2ccccc2)C3c2ccc(C(F)(F)F)cc2)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][=Branch1][#Branch1][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C@H1][Branch2][Ring2][Branch1][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C@@H1][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1... | C12%12CC3(C1)C(CN7C3%11)C2%13.c18cccc%12c1.c19ccc%14cc1.c1%13ccc%10cc1.c1%14ccccc1.c1%11ccccc1.C%10(F)(F)F.C68=O.CO6.C79 |
CHEMBL1368082 | Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)C2c2ccccc2F)o1 | [C][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring2][Ring1][O] | C4(=O)C1=C(O)C(=O)N5C16.c16ccccc1F.Cc1ccc4o1.c15ncccn1 |
CHEMBL4945328 | CN1CCC(C(=O)NC2CC2c2ccccc2)CC1=O | [C][N][C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C][=O] | CN1CCC5CC1=O.c16ccccc1.C14CC16.C35=O.N34 |
CHEMBL4945329 | CN1CCN(C(=O)c2ccccc2N2CCC(NC(=O)CC(C)(C)C)CC2)CC1 | [C][N][C][C][N][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=C][C][C][Ring2][Ring1][N] | CN1CCN3CC1.c17ccccc15.N15CCC6CC1.C4(=O)CC(C)(C)C.C37=O.N46 |
CHEMBL4945330 | CCN(CCn1cccn1)S(=O)(=O)c1ccc(OCC(N)=O)cc1 | [C][C][N][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][C][=C][Ring1][O] | S6(=O)(=O)c1ccc3cc1.n17cccn1.C2C(N)=O.N456.C5C7.CC4.O23 |
CHEMBL4945331 | Cc1nc(-c2cc(S(=O)(=O)N3CCC[C@H](C(=O)N4CCOCC4)C3)c(C)s2)no1 | [C][C][=N][C][Branch2][Ring2][N][C][=C][C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=C][=C][Branch1][C][C][S][Ring2][Ring1][#Branch1][=N][O][Ring2][Ring1][N] | c18cc(S6(=O)=O)c(C)s1.N16CCCC7C1.Cc1nc8no1.N15CCOCC1.C57=O |
CHEMBL4945332 | O=C(NCCc1ccccc1F)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)C(c3ccccc3)N2C1=O | [O][=C][Branch1][=N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1][C][Ring2][Ring1... | N19C(=O)C2Cc3c([nH]c4ccccc34)C(c3ccccc3)N2C1=O.c18ccccc1F.c17ccccc19.O=C57.C6C8.N56 |
CHEMBL4945333 | CCC(C(=O)NOCC(C)NC(=O)OC(C)(C)C)c1cccc(C(F)(F)F)c1 | [C][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | CCC7C(=O)NO4.c17cccc8c1.C4C6C.C5(C)(C)C.C8(F)(F)F.C23=O.N36.O25 |
CHEMBL4945334 | Cc1nccn1C[C@H]1CCCN(c2nccnc2C#N)C1 | [C][C][=N][C][=C][N][Ring1][Branch1][C][C@H1][C][C][C][N][Branch1][O][C][=N][C][=C][N][=C][Ring1][=Branch1][C][#N][C][Ring1][=C] | c13nccnc1C#N.C15CCCN3C1.Cc1nccn14.C45 |
CHEMBL4945335 | O=c1c2cc(Br)ccc2nc(-c2ccc(Cl)c(F)c2)n1Cc1ccccc1 | [O][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][=C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][N][Ring2][Ring1][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=c1c2cc(Br)ccc2nc5n13.c15ccc(Cl)c(F)c1.c14ccccc1.C34 |
CHEMBL4945336 | CC(C)(Cc1ccc(O)cc1)C(=O)N1CCOc2ncccc2C1 | [C][C][Branch1][C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O] | N13CCOc2ncccc2C1.CC(C)(C4)C3=O.c14ccc(O)cc1 |
CHEMBL4945337 | CC[C@H](O)C1CCN(C(=O)CCc2nnc(CCCc3ccccc3)o2)CC1 | [C][C][C@H1][Branch1][C][O][C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][C][C][=N][N][=C][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=C][C][C][Ring2][Ring1][Branch2] | C17CCN4CC1.c15nnc6o1.c18ccccc1.C4(=O)CC5.CCC7O.C6CC8 |
CHEMBL1368083 | O=C(Nc1ccccc1C(=O)OCc1cc(=O)n2ccsc2n1)c1ccccc1Cl | [O][=C][Branch2][Ring1][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][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][Cl] | c19cc(=O)n2ccsc2n1.c16ccccc18.c17ccccc1Cl.O=C47.C38=O.N46.O35.C59 |
CHEMBL1368084 | CN(Cc1c(F)cccc1Cl)C(=O)C1CC(=O)N(CCc2ccccc2)C1 | [C][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C] | c17c(F)cccc1Cl.C15CC(=O)N6C1.c18ccccc1.CN34.C35=O.C6C8.C47 |
CHEMBL1368085 | Cc1ccc2oc(=O)c3cnn(CC(=O)N(CCCN4CCOCC4)Cc4ccco4)c3c2c1 | [C][C][=C][C][=C][O][C][=Branch1][C][=O][C][C][=N][N][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][Branch1][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][=C][C][=C][O][Ring1][Branch1][C][=Ring2][Ring1][Branch2][C][Ring2][Ring1][=N][=C][Ring2][Ring1][P] | Cc1ccc2oc(=O)c3cnn9c3c2c1.N17CCOCC1.c1%10ccco1.C9C5=O.C6CC7.N568.C8%10 |
CHEMBL4945363 | C[C@@H](CNC(=O)Cc1ccsc1)NC(=O)OC(C)(C)C | [C][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | c18ccsc1.CC6C7.C3(=O)C8.C5(C)(C)C.C24=O.N37.N46.O25 |
CHEMBL4945364 | O=C1CCC(C(=O)N2CCCC2CC2CC3CCC2C3)CN1 | [O][=C][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][C][N][Ring2][Ring1][Branch1] | O=C1CCC5CN1.C17CC2CCC1C2.N14CCCC16.C45=O.C67 |
CHEMBL4945365 | O=C(c1cc2ccccc2cc1O)N1CCC(CO)(CN2CCCC2)CC1 | [O][=C][Branch1][S][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][O][N][C][C][C][Branch1][Ring1][C][O][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=C] | c15cc2ccccc2cc1O.N13CCC67CC1.N14CCCC1.O=C35.C6O.C47 |
CHEMBL4945366 | COc1ccccc1NC(=O)N1CCCn2nc(C)cc21 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N14CCCn2nc(C)cc21.c15ccccc16.C34=O.CO5.N36 |
CHEMBL1368086 | O=C(CCCC(=O)N(CC(=O)NC1CCCCC1)c1ccccc1F)Nc1ccccn1 | [O][=C][Branch2][Ring2][C][C][C][C][C][=Branch1][C][=O][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | O=C2CCCC3=O.c17ccccc1F.C18CCCCC1.c16ccccn1.C5C4=O.N357.N48.N26 |
CHEMBL1370042 | Cc1c(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c(=O)n(-c2ccccc2)n1C | [C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][=C][=O][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][P][C] | N17C(=O)c2cccc3cccc(c23)C1=O.Cc1c6c(=O)n8n1C.C5(=O)CCC7.c18ccccc1.N56 |
CHEMBL1370091 | COc1ccc(C2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][S][C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Branch1][C][O][C][=Branch1][C][=O][N][Ring1][S][C][C][=C][Ring2][Ring1][#Branch1] | C16C(C5=O)=C(O)C(=O)N1C.c14ccc6cc1.c15ccc(C)cc1.CO4 |
CHEMBL1370092 | O=C(O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1 | [O][=C][Branch1][C][O][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | S4(=O)(=O)c1ccc(F)cc1.c15ccccc1.O=C(O)C2.N234.C35 |
CHEMBL4945384 | CN(Cc1cocn1)Cc1cnn2c1CN(C(=O)OC(C)(C)C)CC2 | [C][N][Branch1][=Branch2][C][C][=C][O][C][=N][Ring1][Branch1][C][C][C][=N][N][C][=Ring1][Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N] | c19cnn2c1CN4CC2.c18cocn1.C5(C)(C)C.CN67.C34=O.C68.C79.O35 |
CHEMBL4945385 | O=C(NCCc1nc(-c2cccs2)c[nH]1)c1ccccc1 | [O][=C][Branch2][Ring1][Ring2][N][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][NH1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16nc7c[nH]1.c15ccccc1.c17cccs1.O=C35.C4C6.N34 |
CHEMBL4945386 | CN1CCC[C@H](CN(C)Cc2cccc(-c3cccnc3)c2)C1 | [C][N][C][C][C][C@H1][Branch2][Ring1][=Branch2][C][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][Ring2][Ring1][=Branch1] | CN1CCCC6C1.c17cccc8c1.c18cccnc1.N45C.C46.C57 |
CHEMBL4945387 | Cc1nc([C@H]2CCCN2S(=O)(=O)c2c(C(F)F)c(C)nn2C)cs1 | [C][C][=N][C][Branch2][Ring1][P][C@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][C][Branch1][C][C][=N][N][Ring1][=Branch2][C][=C][S][Ring2][Ring1][#Branch1] | S3(=O)(=O)c1c4c(C)nn1C.Cc1nc5cs1.C15CCCN13.C4(F)F |
CHEMBL4945388 | CC(=O)N(CCN1CCOCC1)[C@H]1CCN(S(=O)(=O)c2cccc(Cl)c2)C1 | [C][C][=Branch1][C][=O][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C@H1][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][#C] | S6(=O)(=O)c1cccc(Cl)c1.N15CCOCC1.C17CCN6C1.CC3=O.N347.C4C5 |
CHEMBL4945389 | CCOc1cc(CN2CCC3(CC2)CNC(=O)C3)cc(Cl)c1O | [C][C][O][C][=C][C][Branch2][Ring1][Branch1][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Ring1][Branch2][=C][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring1][O] | N16CCC2(CC1)CNC(=O)C2.c15cc7cc(Cl)c1O.CC4.O45.C67 |
CHEMBL4945390 | CCN(CC)C(=O)NC1CCN(C(=O)OC)CC1 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][#Branch2] | C18CCN5CC1.N367.C34=O.C25=O.CC6.C7C.N48.O2C |
CHEMBL1370093 | CC(=O)Nc1ccc(OC(=O)c2cccs2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C] | c16ccc5cc1.c17cccs1.CC4=O.C37=O.N46.O35 |
CHEMBL1370094 | COCCN(C(=O)c1cc(Cl)nc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O | [C][O][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][Branch1][C][N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][C][Ring1][#C][=O] | c17cc(Cl)nc2ccccc12.c16c(N)n8c(=O)[nH]c1=O.c19ccccc1.C4C5.N356.C37=O.CO4.C89 |
CHEMBL1370095 | CCN1CCN(c2ccc(N)cc2)CC1 | [C][C][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | N13CCN4CC1.c14ccc(N)cc1.CC3 |
CHEMBL1370096 | COCCNC(=O)c1cccc(OC2CCN(Cc3ccccc3OC(F)F)CC2)c1 | [C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][O][O][C][C][C][N][Branch1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][C][C][Ring1][P][=C][Ring2][Ring1][Branch2] | c1%11cccc7c1.C16CCN%10CC1.c1%12ccccc18.O8C(F)F.C5C9.C4%11=O.CO5.N49.O67.C%10%12 |
CHEMBL1370097 | COc1ccc2c(c1)SCCC2=O | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C][C][C][Ring1][#Branch1][=O] | c13ccc2c(c1)SCCC2=O.CO3 |
CHEMBL4945420 | Cc1cccc(C)c1NC(=O)CC(C)(C)C | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C] | Cc1cccc(C)c13.C2(=O)CC(C)(C)C.N23 |
CHEMBL1370098 | Cc1ccc(P(=O)(CO)c2ccc(C)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][P][=Branch1][C][=O][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring1][P] | Cc1ccc(P(=O)(CO)c2ccc(C)cc2)cc1 |
CHEMBL1371780 | Cc1ccc(-n2c(CCC(=O)O)ccc2-c2cccs2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][=C][C][=C][Ring1][#Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] | Cc1ccc4cc1.n14c3ccc15.C3CC(=O)O.c15cccs1 |
CHEMBL1371781 | CCCCCCC/C=C\CCCCCCCCC(=O)O | [C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O] | C=1CCCCCCCCC(=O)O.CCCCCCCC=1 |
CHEMBL1371783 | CCOC(=O)C1=C(C)N(C)C(S)=NC1c1c(OCC)ccc2ccccc12 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][C][C][C][Branch1][C][S][=N][C][Ring1][=Branch2][C][=C][Branch1][Ring2][O][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1] | C3(=O)C1=C(C)N(C)C(S)=NC17.c17c6ccc2ccccc12.CC4.O34.O56.C5C |
CHEMBL4945477 | O=C(O)[C@H]1CCCN1c1nccc(OCc2ccccc2)n1 | [O][=C][Branch1][C][O][C@H1][C][C][C][N][Ring1][Branch1][C][=N][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C] | c15nccc4n1.C16CCCN15.c17ccccc1.O=C6O.O34.C37 |
CHEMBL4945478 | O=C(c1ccccc1F)N1CCc2nc(N3CCCCC3)nc(Oc3ccc(F)c(F)c3)c2C1 | [O][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][C][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][Branch1][S][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring2][Ring1][Branch1][C][Ring2][Ring1][=Branch2] | N14CCc2nc7nc5c2C1.c16ccc(F)c(F)c1.c18ccccc1F.N17CCCCC1.O=C48.O56 |
CHEMBL1371785 | Cc1ccc(CCNC(=O)c2coc3nc4ccccc4nc23)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][C][C][N][C][=Branch1][C][=O][C][=C][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch2] | c17coc2nc3ccccc3nc12.Cc1ccc8cc1.C8C6.C57=O.N56 |
CHEMBL1371787 | O=S(=O)(c1cccs1)N1CCN(Cc2ccccc2)CC1 | [O][=S][=Branch1][C][=O][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | O=S4(=O)c1cccs1.N14CCN3CC1.c15ccccc1.C35 |
CHEMBL1365978 | Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-] | [C][C][O][N][=C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Ring1][=N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][O-1] | C14C(=O)N2C1SC(C)(C)C25.c17c(Cl)cccc1Cl.Cc1onc7c16.C36=O.C5(=O)[O-].N34 |
CHEMBL1365979 | Cc1nc2cncnc2n(-c2ccccc2)c1=O | [C][C][=N][C][=C][N][=C][N][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=O] | Cc1nc2cncnc2n3c1=O.c13ccccc1 |
CHEMBL1365981 | CC1(C)Cc2c(ccc3ccccc23)C(NNC(=O)c2cccnc2)=N1 | [C][C][Branch1][C][C][C][C][=C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][#C][N][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2] | CC1(C)Cc2c(ccc3ccccc23)C(NNC4=O)=N1.c14cccnc1 |
CHEMBL4945502 | COc1ccccc1CC(=O)N[C@@H](C)c1n[nH]c(C)n1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=N][NH1][C][Branch1][C][C][=N][Ring1][=Branch1] | c13ccccc16.c15n[nH]c(C)n1.C6C2=O.C45C.CO3.N24 |
CHEMBL4945503 | Cc1ccc(-n2nc3c(N4CCN(C(=O)Nc5ccc(C)c(F)c5)CC4)nnc(C)c3c2C)cc1 | [C][C][=C][C][=C][Branch2][Branch1][Branch1][N][N][=C][C][Branch2][Ring1][#C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring1][P][=N][N][=C][Branch1][C][C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][O][C][C][=C][Ring2][Ring2][C] | n1%10nc2c8nnc(C)c2c1C.c19ccc(C)c(F)c1.Cc1ccc%10cc1.N18CCN6CC1.C67=O.N79 |
CHEMBL4945504 | COc1ccccc1C=CCN1CCS(=O)(=O)C(C)(C)C1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2] | N13CCS(=O)(=O)C(C)(C)C1.c12ccccc1C=4.C=4C3.CO2 |
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