ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4944073 | N#CCCn1cc(CNCCOc2ccccc2F)c2ccccc21 | [N][#C][C][C][N][C][=C][Branch1][#C][C][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | n17cc8c2ccccc21.c14ccccc1F.N#CCC7.C6C3.C58.N56.O34 |
CHEMBL4944074 | CC(N[C@@H]1CCCN(S(=O)(=O)N(C)C)C1)c1ccc(C(F)F)nc1 | [C][C][Branch2][Ring1][Branch2][N][C@@H1][C][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][N][=C][Ring1][=Branch2] | C13CCCN(S(=O)(=O)N(C)C)C1.c15ccc4nc1.CC25.C4(F)F.N23 |
CHEMBL1370429 | O=C(NCc1ccc(Cl)cc1)c1ccc2[nH]cnc2c1 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2] | c15ccc2[nH]cnc2c1.c16ccc(Cl)cc1.O=C35.N34.C46 |
CHEMBL1371111 | Cn1cc(CN(CCCN2CCOCC2)C(S)=Nc2cccc(Cl)c2)c2ccccc21 | [C][N][C][=C][Branch2][Ring1][S][C][N][Branch1][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][S][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=C] | N34C(S)=Nc1cccc(Cl)c1.Cn1cc6c2ccccc21.N15CCOCC1.C4CC5.C36 |
CHEMBL1371129 | FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F | [F][C][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Ring1][#C][Branch1][C][F][C][Ring2][Ring1][=Branch2][Branch1][C][F][F] | FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F |
CHEMBL4944112 | Cc1nc(CCCNC(=O)Nc2cccnc2O)sc1C | [C][C][N][=C][Branch2][Ring1][Ring1][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][O][S][C][=Ring2][Ring1][Ring1][C] | Cc1nc7sc1C.c16cccnc1O.C7CC5.C34=O.N35.N46 |
CHEMBL4944113 | c1coc(-c2ncc(-c3cn(CCN4CCc5ccccc54)nn3)cn2)c1 | [C][=C][O][C][Branch2][Ring2][Branch1][C][=N][C][=C][Branch2][Ring1][=Branch2][C][=C][N][Branch1][S][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][=N][Ring1][S][C][=N][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][O] | N16CCc2ccccc21.c18ncc9cn1.c19cn7nn1.c1coc8c1.C7C6 |
CHEMBL4944115 | CCCc1cnc(C)nc1N1C[C@H]2CC[C@@H](C1)N(Cc1ccccn1)C2=O | [C][C][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C][=O] | N13CC2CCC(C1)N4C2=O.c16cnc(C)nc13.c15ccccn1.CCC6.C45 |
CHEMBL4944116 | O=C(c1cc2n(n1)CCN(C(=O)[C@@H]1COCCO1)C2)N1CCCC1 | [O][=C][Branch2][Ring1][=C][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C@@H1][C][O][C][C][O][Ring1][=Branch1][C][Ring1][#C][N][C][C][C][C][Ring1][Branch1] | c16cc2n(n1)CCN4C2.C15COCCO1.N13CCCC1.O=C36.C45=O |
CHEMBL1371131 | CCOC(=O)Cc1cc(O)nc(N=C(N)Nc2ccc(C)cc2C)n1 | [C][C][O][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][O][=N][C][Branch2][Ring1][Ring1][N][=C][Branch1][C][N][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][Ring1] | c16cc(O)nc(N=C(N)N5)n1.c15ccc(C)cc1C.C3(=O)C6.CC4.O34 |
CHEMBL1371133 | O=C(CCC(=O)c1ccc(Br)cc1)Nc1cccnc1 | [O][=C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | O=C2CCC4=O.c14ccc(Br)cc1.c13cccnc1.N23 |
CHEMBL1371134 | Cc1ccc(C2=NN(CC(=O)NCCN(CC(C)C)CC(C)C)C(=O)CC2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=N][N][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N] | Cc1ccc(C2=NN8C(=O)CC2)cc1.C8C3=O.C6C(C)C.C7C(C)C.C4C5.N567.N34 |
CHEMBL4944137 | CN1C[C@@H](C(=O)Nc2ccc(-n3cnnn3)cc2)CC1=O | [C][N][C][C@@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][C][Ring2][Ring1][Ring1][=O] | CN1CC6CC1=O.c15ccc7cc1.n17cnnn1.C46=O.N45 |
CHEMBL4944138 | CN(C)c1nc(CNC(=O)C2CCN(Cc3ccco3)CC2)cs1 | [C][N][Branch1][C][C][C][=N][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][N][=C][S][Ring2][Ring1][Branch1] | C18CCN6CC1.c17nc9cs1.c1%10ccco1.CN7C.C48=O.C59.N45.C6%10 |
CHEMBL4944139 | CCc1cnccc1C(=O)NCc1cccc(C(=O)N2CCCC2)c1 | [C][C][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=N] | c18cnccc16.c19cccc7c1.N14CCCC1.C36=O.C47=O.CC8.N35.C59 |
CHEMBL4944141 | CCC1(CC)CCN(C(=O)[C@H]2CCCN(C3CCN(Cc4cccnc4)CC3)C2)C1 | [C][C][C][Branch1][Ring1][C][C][C][C][N][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring1][Ring2][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N][C][Ring2][Ring1][Ring1][C][Ring2][Ring1][N] | C19%10CCN5C1.C18CCCN7C1.C17CCN6CC1.c1%11cccnc1.C58=O.CC9.C%10C.C6%11 |
CHEMBL4944143 | CC(=O)Nc1c(C)ccc(NCCCOCCc2ccccc2)c1C | [C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][Branch1][S][N][C][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][C] | c17c(C)ccc8c1C.c19ccccc1.C6CC4.CC3=O.C5C9.N37.N68.O45 |
CHEMBL4944144 | Cc1cc(O[C@H]2CCN(S(=O)(=O)CCN3C(=O)CCCC3=O)C2)nc(C)n1 | [C][C][=C][C][Branch2][Ring2][C][O][C@H1][C][C][N][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][=O][C][Ring2][Ring1][C][=N][C][Branch1][C][C][=N][Ring2][Ring1][#Branch2] | Cc1cc4nc(C)n1.N17C(=O)CCCC1=O.C15CCN6C1.S6(=O)(=O)CC7.O45 |
CHEMBL4944145 | O=C(c1cncc(N2CCOCC2)c1)N1CCn2c1nc1ccccc12 | [O][=C][Branch2][Ring1][Ring1][C][=C][N][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][N][C][C][N][C][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N13CCn2c1nc1ccccc12.c15cncc4c1.N14CCOCC1.O=C35 |
CHEMBL1371135 | Cc1sc2nc(SCC(=O)NCCO)n(-c3ccccc3)c(=O)c2c1C | [C][C][S][C][N][=C][Branch1][O][S][C][C][=Branch1][C][=O][N][C][C][O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring2][Ring1][Branch1][C][=Ring2][Ring1][Branch2][C] | Cc1sc2nc8n7c(=O)c2c1C.c17ccccc1.C6C4=O.C5CO.S68.N45 |
CHEMBL1366145 | COc1cccc(C(=O)Nc2c(C(=O)Nc3ccc(F)cc3)oc3ccccc23)c1OC | [C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1][=C][Ring2][Ring1][N][O][C] | c18c%10oc2ccccc12.c16cccc%11c17.c19ccc(F)cc1.C4%11=O.C5%10=O.CO6.N48.N59.O7C |
CHEMBL1366146 | CCOc1ccccc1NC(=O)C(=O)NCCc1sc2nc(-c3ccc(OC)cc3)nn2c1C | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][S][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][N][Ring1][=N][C][=Ring1][S][C] | c1%11sc2nc%12nn2c1C.c17ccccc1%10.c1%12ccc8cc1.C4(=O)C5=O.C9C%11.CC6.O67.N4%10.N59.O8C |
CHEMBL1366147 | Cn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2ccccc2c1=O | [C][N][C][Branch2][Ring1][Branch2][S][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2][=O] | Cn1c6nc2ccccc2c1=O.N14CC(=O)Nc2ccccc21.C5C4=O.S56 |
CHEMBL4944206 | COc1ccc(NC(=O)CN2CCCNS2(=O)=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][C][C][N][S][Ring1][=Branch1][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][C] | N15CCCNS1(=O)=O.c14ccc6cc1.C3(=O)C5.CO4.N36 |
CHEMBL4944207 | COc1ccc2c(c1)CCCN([C@H]1CCN(CC(F)(F)F)C1=O)C2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][Ring2][C@H1][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][=O][C][Ring2][Ring1][Ring1] | c13ccc2c(c1)CCCN4C2.C14CCN5C1=O.C5C(F)(F)F.CO3 |
CHEMBL4944208 | CCOc1cc(CNCCCn2ccnc2)ccc1OCc1ccccc1 | [C][C][O][C][=C][C][Branch1][=N][C][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1][=C][C][=C][Ring1][S][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cc%10ccc16.c1%11ccccc1.n19ccnc1.C8CC9.CC3.O35.C7%10.N78.O46.C4%11 |
CHEMBL4944209 | CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc2c(c1)OCO2 | [C][N][Branch2][Ring1][Ring1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16nc2ccccc2c(=O)[nH]1.c15ccc2c(c1)OCO2.CN34.C35=O.C46 |
CHEMBL4944211 | COc1nn(C)cc1CNC(=O)[C@@H]1CCc2cccc(O)c21 | [C][O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][Ring1][#Branch2] | C3(=O)C1CCc2cccc(O)c21.c14nn(C)cc16.CO4.C56.N35 |
CHEMBL1366148 | CCN(CC)S(=O)(=O)c1ccc2ncc(C(=O)NCCCN3CCCCC3C)c(O)c2c1 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Branch1][C][O][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2] | S9(=O)(=O)c1ccc2ncc%10c(O)c2c1.N18CCCCC1C.C7CC8.N569.C4%10=O.CC5.C6C.N47 |
CHEMBL1366149 | O=C(Cc1cccs1)N(c1ccc(F)cc1)C1(C(=O)NC2CCCCC2)CCCC1 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][Ring1][=C] | c16ccc(F)cc1.C158CCCC1.C17CCCCC1.c19cccs1.O=C3C9.N356.C48=O.N47 |
CHEMBL1366150 | COc1ccc(CC(=O)N2CCNC2=O)cc1 | [C][O][C][=C][C][=C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][N][C][Ring1][Branch1][=O][C][=C][Ring1][#C] | c14ccc5cc1.N13CCNC1=O.C5C3=O.CO4 |
CHEMBL1366151 | O=C(COc1ccccc1)Nc1c(Cl)ccc2nsnc12 | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][C][Cl][C][=C][C][=N][S][N][=C][Ring1][#Branch2][Ring1][Branch1] | c16c(Cl)ccc2nsnc12.c15ccccc1.O=C3C4.O45.N36 |
CHEMBL4944251 | CCNC(=O)c1ccc(-c2cc(NC3CCCC3)nc3[nH]ccc23)nc1 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][=N][C][NH1][C][=C][C][Ring1][#C][=Ring1][Branch1][N][=C][Ring2][Ring1][Branch1] | c19cc6nc2[nH]ccc12.c18ccc9nc1.C17CCCC1.C48=O.CC5.N45.N67 |
CHEMBL4944252 | COc1ccccc1Nc1nc(N)nc(Cn2cnc3ccccc3c2=O)n1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][C][N][=N][C][Branch1][P][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=N][Ring2][Ring1][Ring1] | n17cnc2ccccc2c1=O.c15nc8nc(N)n1.c14ccccc16.CO4.N56.C78 |
CHEMBL4944253 | O=C(N1CCC[C@H]1c1csc(-c2ccoc2)n1)C(F)(F)F | [O][=C][Branch2][Ring1][Branch2][N][C][C][C][C@H1][Ring1][Branch1][C][=C][S][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=N][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F] | O=C3C(F)(F)F.N13CCCC14.c14csc5n1.c15ccoc1 |
CHEMBL4944254 | N#CCN1C(=O)[C@@H]2CCCN2c2ccc(S(=O)(=O)N3CCOCC3)cc21 | [N][#C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][Ring2][Ring1][#Branch1] | N#CCN1C(=O)C2CCCN2c2ccc(S4(=O)=O)cc21.N14CCOCC1 |
CHEMBL4944255 | O=C(NC1CCN(c2ccccc2C(=O)N2CCCCC2)CC1)c1ccco1 | [O][=C][Branch2][Ring2][C][N][C][C][C][N][Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2][C][=C][C][=C][O][Ring1][Branch1] | C16CCN5CC1.c15ccccc18.N14CCCCC1.c17ccco1.O=C37.C48=O.N36 |
CHEMBL4944256 | COc1ccc(OC)c(CNc2nc(-c3ccccc3)no2)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Ring2][C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][=C][Ring2][Ring1][Branch1] | c14ccc5c8c1.c17nc9no1.c19ccccc1.CO4.O5C.C68.N67 |
CHEMBL4944258 | O=C1CC[C@@]2(CCCO2)CCN1Cc1ccc(C(F)(F)F)cc1 | [O][=C][C][C][C@@][Branch1][#Branch1][C][C][C][O][Ring1][Branch1][C][C][N][Ring1][O][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | O=C1CCC2(CCCO2)CCN13.c14ccc5cc1.C5(F)(F)F.C34 |
CHEMBL4944259 | O=S(=O)(Cc1ccccc1F)N1CC(c2ccccc2)C(c2ncon2)C1 | [O][=S][=Branch1][C][=O][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Branch2][C][N][=C][O][N][=Ring1][Branch1][C][Ring1][S] | c14ccccc1F.N13CC5C6C1.c16ccccc1.O=S3(=O)C4.c15ncon1 |
CHEMBL4944260 | CCc1nnc(CNC(=O)Nc2cc3c(cc2OC)OCO3)s1 | [C][C][C][=N][N][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][O][C][O][Ring1][=Branch2][S][Ring2][Ring1][Branch1] | c18cc2c(cc16)OCO2.c19nnc%10s1.C45=O.CC9.C7%10.N47.N58.O6C |
CHEMBL4944261 | CC(C)(C(=O)Cn1cc(S(C)(=O)=O)ccc1=O)c1ccccc1 | [C][C][Branch1][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][N][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][Ring1][#Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | n12cc(S(C)(=O)=O)ccc1=O.CC3(C)C(=O)C2.c13ccccc1 |
CHEMBL4944262 | O=C(Nc1ccc(N2CCOCC2)cc1)[C@H]1CCN(c2cn[nH]c(=O)c2)C1 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C@H1][C][C][N][Branch1][N][C][C][=N][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][Ring1][N] | c14ccc5cc1.c16cn[nH]c(=O)c1.N15CCOCC1.C17CCN6C1.O=C37.N34 |
CHEMBL1366276 | Cc1ccc(CCNC(=O)CCCc2nnc3n(C)c(=O)c4sccc4n23)cc1 | [C][C][=C][C][=C][Branch2][Ring2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][C][C][=N][N][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][Ring1][=C][Ring1][O][C][=C][Ring2][Ring1][N] | c17nnc2n(C)c(=O)c3sccc3n12.Cc1ccc8cc1.C5(=O)CCC7.C8C6.N56 |
CHEMBL1366277 | Cc1cccc(-c2noc(-c3cc(C(C)C)n[nH]3)n2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=N][O][C][Branch1][#C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][NH1][Ring1][Branch2][=N][Ring1][=N][=C][Ring2][Ring1][Ring1] | Cc1cccc6c1.c16noc5n1.c15cc4n[nH]1.C4(C)C |
CHEMBL1366279 | CCc1cc2cc3c(cc2nc1SCC(=O)OC(C)C)OCO3 | [C][C][C][=C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][S][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][O][C][O][Ring1][P] | c17cc2cc3c(cc2nc18)OCO3.C6C4=O.C5(C)C.CC7.S68.O45 |
CHEMBL4944298 | Cc1cc(=O)n2ccn([C@H]3CCC(C)(C)C3)c2n1 | [C][C][=C][C][=Branch1][C][=O][N][C][=C][N][Branch1][=C][C@H1][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][C][Ring1][N][=N][Ring1][P] | Cc1cc(=O)n2ccn4c2n1.C14CCC(C)(C)C1 |
CHEMBL4944299 | CCN(CCn1cccn1)c1nncc(-c2cc3ccccc3o2)n1 | [C][C][N][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=N][N][=C][C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=N][Ring1][#C] | c18cc2ccccc2o1.c16nncc8n1.n17cccn1.N456.C5C7.CC4 |
CHEMBL1366282 | CCc1ccccc1NC(=O)CN1C(=O)C2CCCN2c2ncc(Cl)cc21 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#C] | C3(=O)CN1C(=O)C2CCCN2c2ncc(Cl)cc21.c15ccccc14.CC5.N34 |
CHEMBL1366283 | COCCN1CN(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21 | [C][O][C][C][N][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][Ring2][Ring1][=Branch1] | N15CN6c2nc3ccccc3nc21.S6(=O)(=O)c1ccccc1.C4C5.CO4 |
CHEMBL1366284 | CCOC(=O)c1cc(C(C)(C)C)nc(SC)c1C#N | [C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][Ring1][S][C][=C][Ring1][N][C][#N] | c14cc5nc6c1C#N.C5(C)(C)C.C24=O.CC3.O23.S6C |
CHEMBL4944352 | O=C(c1ccnc(-c2ccccc2F)c1)N1CCCCC1 | [O][=C][Branch2][Ring1][Ring2][C][=C][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring1][=N][N][C][C][C][C][C][Ring1][=Branch1] | c14ccnc5c1.c15ccccc1F.N13CCCCC1.O=C34 |
CHEMBL1366409 | Cn1c(C2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21 | [C][N][C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | Cn1c6nc2ccccc21.C16CC(=O)N4C1.c15ccccc1.C45 |
CHEMBL1366410 | Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccco3)ccc21 | [C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][Ring2] | Cn1c(=O)oc2cc(S5(=O)=O)ccc21.c16ccco1.N45.C46 |
CHEMBL1366411 | CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)N(C(C)=O)CCO4)CC2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring2][S][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][O][Ring1][#Branch2][C][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#C] | S9(=O)(=O)c1ccc2c(c1)N6CCO2.c18ccc%10cc1.C1%11CCN9CC1.C5%11=O.C6(C)=O.CC7.O78.N5%10 |
CHEMBL4944417 | O=C1C2CCCC[C@H]2c2ccccc2N1Cc1ccccc1 | [O][=C][C][C][C][C][C][C@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1C2CCCCC2c2ccccc2N1C3.c13ccccc1 |
CHEMBL4944418 | CCCn1cc(N[C@@H](C)c2nc(C(C)C)no2)cn1 | [C][C][C][N][C][=C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][C][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][O][Ring1][Branch2][C][=N][Ring1][S] | n15cc4cn1.c16nc7no1.CCC5.C36C.C7(C)C.N34 |
CHEMBL1366413 | COc1ccc2c(c1)[C@]1(C)CCC[C@](C)(CO)[C@@H]1CC2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@][Branch1][C][C][C][C][C][C@][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Ring1][#Branch2][C][C][Ring1][#C] | c13ccc2c(c1)C1(C)CCCC4(C)C1CC2.CO3.C4O |
CHEMBL1366415 | Cc1c(OC(C(=O)O)c2ccccc2)ccc2c(-c3ccccc3)cc(=O)oc12 | [C][C][=C][Branch2][Ring1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][C][=O][O][C][Ring2][Ring1][N][=Ring1][=N] | Cc1c5ccc2c7cc(=O)oc12.c16ccccc1.c17ccccc1.C46C(=O)O.O45 |
CHEMBL1366416 | O=C(c1cccc(NC2=NC3CS(=O)(=O)CC3S2)c1)N1CCN(c2ncccn2)CC1 | [O][=C][Branch2][Ring1][#C][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][#Branch1][S][Ring1][#Branch2][=C][Ring1][P][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | N6C1=NC2CS(=O)(=O)CC2S1.c17cccc6c1.N14CCN5CC1.c15ncccn1.O=C47 |
CHEMBL4944579 | CN(CCc1ncc(Br)cn1)C(=O)CCc1ccco1 | [C][N][Branch1][=C][C][C][C][=N][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][O][Ring1][Branch1] | c14ncc(Br)cn1.C2(=O)CC5.c15ccco1.CN23.C3C4 |
CHEMBL4944580 | CCC(=O)Oc1ccc(CNC(C)(C)C)cc1 | [C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][O][C][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][N] | c13ccc6cc1.CCC2=O.C5(C)(C)C.O23.C46.N45 |
CHEMBL4944581 | COc1cc(NC(=O)CN[C@H]2CCCc3sc(C)nc32)cc(OC)c1 | [C][O][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C@H1][C][C][C][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][Ring1][#Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1] | N7C1CCCc2sc(C)nc21.c15cc6cc8c1.C4(=O)C7.CO5.N48.O6C |
CHEMBL4944582 | C[C@H](CCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | [C][C@H1][Branch2][Ring1][P][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][S][C@H1][C][C][C@H1][C@@H1][C@@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C... | C17CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C.c18ccc2c(c1)OCO2.CC7CCC5=O.N15CCN6CC1.C68 |
CHEMBL4944583 | CCOCc1c(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)oc2ccccc12 | [C][C][O][C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Ring1][#C][O][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch2][Ring1][=Branch1] | c19c8oc2ccccc12.c1%10nc2ccccc2s1.N15CCCC%10C1.C58=O.CC6.O67.C79 |
CHEMBL1366541 | Cc1cc(C)c2c(CN3CCOCC3)cc(=O)oc2c1C | [C][C][=C][C][Branch1][C][C][=C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=Branch1][C][=O][O][C][Ring1][=C][=C][Ring2][Ring1][Ring1][C] | Cc1cc(C)c2c5cc(=O)oc2c1C.N14CCOCC1.C45 |
CHEMBL1366542 | CC1=CCC2C(=O)N(c3cccc(C(=O)Nc4ccc(Cl)cc4)c3)C(=O)C2C1 | [C][C][=C][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][S][C][=Branch1][C][=O][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O] | CC1=CCC2C(=O)N8C(=O)C2C1.c18cccc7c1.c16ccc(Cl)cc1.C57=O.N56 |
CHEMBL1366543 | COc1cc2[nH]c(=O)n(CCCCCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)c(=O)c2cc1OC | [C][O][C][=C][C][NH1][C][=Branch1][C][=O][N][Branch2][Ring1][#C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][=Branch1][C][=O][C][=Ring2][Ring1][N][C][=C][Ring2][Ring1][S][O][C] | c16cc2[nH]c(=O)n9c(=O)c2cc17.C9CCCCC5=O.N15CCN8CC1.c18ccc(Cl)cc1.CO6.O7C |
CHEMBL4944615 | CC1CC2CCCCC2N1C(=O)c1cc[nH]c(=O)c1 | [C][C][C][C][C][C][C][C][C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=C][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1] | CC1CC2CCCCC2N13.c14cc[nH]c(=O)c1.C34=O |
CHEMBL4944616 | Cc1ccc(C)c(Cn2c(C(=O)NCCc3ccccn3)cc3cc(NC(=O)COc4ccc(Cl)cc4)ccc32)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Branch1][#Branch1][C][N][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][S][=C]... | n1%13c%12cc2cc%11ccc21.Cc1ccc(C)c6c1.c19ccc(Cl)cc1.c1%14ccccn1.C7(=O)C8.C5%12=O.C%10C%14.C%136.N5%10.N7%11.O89 |
CHEMBL1366544 | CCNC(=O)NC(=O)COC(=O)c1ccccc1SCC(=O)NC(=O)NCC | [C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C] | c15ccccc16.C9(=O)C%13.C4C%10=O.C78=O.C25=O.C%11%12=O.CC%14.N7%14.N89.O2%13.S46.N%10%11.N%123.C3C |
CHEMBL1366545 | Cn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)NC1CCCC1 | [C][N][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][N][=C][Ring1][S][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | Cn1c9nnc1%10.c18ccc(Cl)cc1.C17CCCC1.C6C4=O.C38=O.C59.N35.S6%10.N47 |
CHEMBL1366546 | COc1cc2c(cc1OC)CN(C(=O)c1ccc(S(=O)(=O)N(C)c3ccccc3)cc1)CC2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][C][C][Ring2][Ring1][=N] | c15cc2c(cc16)CN4CC2.c19ccc(S7(=O)=O)cc1.c18ccccc1.C49=O.N78C.CO5.O6C |
CHEMBL1366672 | CCCCN(CC)C(S)=Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1 | [C][C][C][C][N][Branch1][Ring1][C][C][C][Branch1][C][S][=N][C][=C][C][=C][N][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Branch1][C][C][C][Ring1][=C][=C][Ring2][Ring1][C] | N45C(S)=Nc1ccc2nc6cc(C)c2c1.N16CCN(C)CC1.CCCC4.C5C |
CHEMBL4944634 | CC1COCCC1Nc1ccc2[nH]ncc2c1 | [C][C][C][O][C][C][C][Ring1][=Branch1][N][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2] | c13ccc2[nH]ncc2c1.CC1COCCC14.N34 |
CHEMBL4944635 | Cc1cccc(NC(=O)Cn2cc(S(=O)(=O)N3CCCCCC3)ccc2=O)c1C | [C][C][=C][C][=C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][Ring1][S][=O][=C][Ring2][Ring1][O][C] | n17cc(S5(=O)=O)ccc1=O.Cc1cccc6c1C.N15CCCCCC1.C4(=O)C7.N46 |
CHEMBL4944636 | CCCCc1nc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2c(C)nn(-c3ccccc3)c2n1 | [C][C][C][C][C][=N][C][Branch2][Ring1][=C][N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S][=C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=N][Ring2][Ring1][S] | c16nc5c2c(C)nn7c2n1.S4(=O)(=O)c1ccc(F)cc1.N15CCN4CC1.c17ccccc1.CCCC6 |
CHEMBL4944637 | CCN(CC(N)=O)[C@@H](Cc1ccc(C)cc1)C1CC1 | [C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1] | c16ccc(C)cc1.C3C(N)=O.C45C6.N234.C15CC1.CC2 |
CHEMBL4944638 | CCNC(=O)[C@@H]1C[C@@H](NC(=O)c2cnc(C)s2)CN1C(=O)C1CCCC1 | [C][C][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][N][Ring1][=C][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1] | C18CC7CN15.c19cnc(C)s1.C1%10CCCC1.C38=O.C49=O.C5%10=O.CC6.N36.N47 |
CHEMBL4944639 | O=C(Nc1cccc2[nH]ccc12)c1cc(O)nc2ccccc12 | [O][=C][Branch1][#C][N][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | c15cc(O)nc2ccccc12.c14cccc2[nH]ccc12.O=C35.N34 |
CHEMBL4944640 | O=C(Nc1cccc2cccnc12)c1ccc(OC[C@H]2CCCO2)nc1 | [O][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch2][O][C][C@H1][C][C][C][O][Ring1][Branch1][N][=C][Ring1][=N] | c16cccc2cccnc12.c17ccc5nc1.C18CCCO1.O=C37.N36.O45.C48 |
CHEMBL4944641 | Cc1ccc(CN2CCC[C@H](Cn3c(C)cnc3C3CC3)C2)o1 | [C][C][=C][C][=C][Branch2][Ring1][N][C][N][C][C][C][C@H1][Branch1][P][C][N][C][Branch1][C][C][=C][N][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][S][O][Ring2][Ring1][=Branch1] | N14CCCC7C1.n15c(C)cnc18.Cc1ccc6o1.C18CC1.C46.C57 |
CHEMBL4944642 | O=C(Cc1ccc(F)cc1)N1CC(Nc2cnccn2)C1 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][Branch1][#Branch2][N][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][O] | c16ccc(F)cc1.c14cnccn1.N13CC5C1.O=C3C6.N45 |
CHEMBL1366674 | CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4c(c3)C(=O)NC4=O)cc2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][=N] | c1%10ccc2c(c1)C(=O)NC2=O.S9(=O)(=O)c1ccc%11cc1.N16CCN9CC1.C56=O.C7%11=O.CC8.O58.N7%10 |
CHEMBL1366675 | Cc1ccc(S(=O)(=O)Cn2nnnc2C(CC(C)C)N2CCN(c3ccc(F)cc3)CC2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][N][N][=N][N][=C][Ring1][Branch1][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][P] | Cc1ccc(S(=O)(=O)C6)cc1.N14CCN5CC1.c15ccc(F)cc1.n16nnnc17.C47CC(C)C |
CHEMBL1366676 | CC1CCN(c2ccc(-c3cccc(NS(=O)(=O)c4cccs4)c3)nn2)CC1 | [C][C][C][C][N][Branch2][Ring2][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][C][Branch1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][#C][N][=N][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][O] | S5(=O)(=O)c1cccs1.CC1CCN6CC1.c16ccc8nn1.c18cccc7c1.N57 |
CHEMBL4944687 | C[C@H](NC(=O)c1cnnn1-c1ccccc1)c1n[nH]c(N)n1 | [C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][NH1][C][Branch1][C][N][=N][Ring1][=Branch1] | c14cnnn16.c16ccccc1.c15n[nH]c(N)n1.CC35.C24=O.N23 |
CHEMBL4944688 | Cc1cnc(NC(=O)NC[C@H]2CCCO2)s1 | [C][C][=C][N][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C@H1][C][C][C][O][Ring1][Branch1][S][Ring1][#C] | Cc1cnc6s1.C17CCCO1.C34=O.N36.N45.C57 |
CHEMBL1366677 | CC(C)C(=O)Nc1c(C(=O)N2CCN(c3ccccc3F)CC2)oc2ccccc12 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N][O][C][=C][C][=C][C][=C][Ring2][Ring1][Branch2][Ring1][=Branch1] | c16c8oc2ccccc12.N15CCN7CC1.c17ccccc1F.CC(C)C4=O.C58=O.N46 |
CHEMBL1366797 | Cc1ccccc1S(=O)(=O)N1[C@@H](c2cccc(Cl)c2)C(C(=O)O)=CC[C@H]1c1ccc(Cl)cc1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][C@H1][Ring1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | N13C5CC=C(C(=O)O)C14.Cc1ccccc1S3(=O)=O.c14cccc(Cl)c1.c15ccc(Cl)cc1 |
CHEMBL4944717 | Cc1ccc(C(=O)NC[C@@]23CNC[C@]2(C(F)(F)F)C3)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C@@][C][N][C][C@][Ring1][Branch1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | Cc1ccc6cc1.C127CNCC18C2.C8(F)(F)F.C46=O.N45.C57 |
CHEMBL4944718 | COCC[C@H]1CN(CCCn2cc(C)cn2)CCO1 | [C][O][C][C][C@H1][C][N][Branch1][=C][C][C][C][N][C][=C][Branch1][C][C][C][=N][Ring1][=Branch1][C][C][O][Ring1][#C] | C16CN4CCO1.n15cc(C)cn1.C4CC5.C3C6.CO3 |
CHEMBL4944719 | COc1ccc(Cl)cc1[C@@H](O)CNC(=O)c1cccc2c1OCC2 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][Branch1] | c16cccc2c1OCC2.c14ccc(Cl)cc17.C7(O)C5.C36=O.CO4.N35 |
CHEMBL4944720 | C=C(C)CNC(=O)Nc1ccc(N(C)C)cn1 | [C][=C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=N][Ring1][=Branch2] | c15ccc6cn1.C=C(C)C4.C23=O.N6(C)C.N24.N35 |
CHEMBL4944721 | COc1ccncc1NCc1ccc(C(=O)OC(C)(C)C)cc1 | [C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=N] | c14ccncc16.c18ccc7cc1.C3(C)(C)C.C27=O.CO4.N56.C58.O23 |
CHEMBL1366800 | Clc1c(-c2ccccc2)nnn1-c1ccccc1 | [Cl][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Clc1c4nnn13.c14ccccc1.c13ccccc1 |
CHEMBL1366801 | CCOC(=O)CCc1c(C)nc2cc(C3CCCN(C(=O)OC(C)(C)C)C3)nn2c1O | [C][C][O][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][C][=C][C][Branch2][Ring1][Branch2][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][=N][N][Ring2][Ring1][C][C][=Ring2][Ring1][#Branch1][O] | c19c(C)nc2cc%10nn2c1O.C1%10CCCN6C1.C4(=O)CC9.C8(C)(C)C.C56=O.CC7.O47.O58 |
CHEMBL1366802 | Cc1cc(C)cc(N=C(S)N(C)C)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch1][O][N][=C][Branch1][C][S][N][Branch1][C][C][C][=C][Ring1][=N] | Cc1cc(C)cc(N=C(S)N(C)C)c1 |
CHEMBL4944762 | Cc1cc(-c2nc([C@H]3CCOC3)nn2C(C)C)cc(=O)[nH]1 | [C][C][=C][C][Branch2][Ring1][=Branch1][C][=N][C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][=N][N][Ring1][#Branch2][C][Branch1][C][C][C][=C][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring2] | Cc1cc6cc(=O)[nH]1.c16nc5nn14.C15CCOC1.C4(C)C |
CHEMBL1366803 | CCCc1n[nH]c(O)n1 | [C][C][C][C][=N][NH1][C][Branch1][C][O][=N][Ring1][=Branch1] | c12n[nH]c(O)n1.CCC2 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.