ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4941763 | O=C1CCC2(CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)N1 | [O][=C][C][C][C][Branch2][Ring1][=C][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring1][P][N][Ring2][Ring1][Branch1] | O=C1CCC2(CCN4CC2)N1.S4(=O)(=O)c1ccc(F)cc1F |
CHEMBL1370833 | COc1cccc(NC(=O)N(Cc2c[nH]c3ccccc23)C2CCCCC2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][N][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2] | c1%10c[nH]c2ccccc12.c16cccc8c1.C19CCCCC1.C45=O.N579.CO6.N48.C7%10 |
CHEMBL1370834 | COc1cc(SC)ccc1C(=O)Nc1ccon1 | [C][O][C][=C][C][Branch1][Ring1][S][C][=C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][O][N][=Ring1][Branch1] | c13cc6ccc15.c14ccon1.C25=O.CO3.S6C.N24 |
CHEMBL1370835 | CC(OC(=O)c1ccccc1OCc1ccc(Cl)cc1)C(N)=O | [C][C][Branch2][Ring1][O][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O] | c16ccccc15.c17ccc(Cl)cc1.CC3C(N)=O.C26=O.O23.O45.C47 |
CHEMBL1370836 | O=C(/C=C/c1ccco1)NCc1ccco1 | [O][=C][Branch1][#Branch2][/C][=C][/C][=C][C][=C][O][Ring1][Branch1][N][C][C][=C][C][=C][O][Ring1][Branch1] | C=4c1ccco1.c15ccco1.O=C2C=4.N23.C35 |
CHEMBL1370837 | COc1ccc(OC)c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][N][Ring1][=N][C][=C][Ring2][Ring1][O] | c19nc2c(c(=O)n(C)c(=O)n2C)n1C.c15ccc6c8c1.C4(=O)C7.CO5.O6C.N48.S79 |
CHEMBL4941843 | C[C@@H]1CN(C(=O)NCCc2ccccc2F)C[C@]1(C)O | [C][C@@H1][C][N][Branch1][P][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C@][Ring1][P][Branch1][C][C][O] | CC1CN3CC1(C)O.c16ccccc1F.C34=O.C5C6.N45 |
CHEMBL4941844 | CCCc1nc(C)cc(N2CCN(c3cc(=O)[nH]c(N)n3)CC2)n1 | [C][C][C][C][=N][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch2][N][C][C][N][Branch1][#C][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][C][N][=N][Ring1][Branch2][C][C][Ring1][=C][=N][Ring2][Ring1][Branch1] | c16nc4cc(C)n1.c15cc(=O)[nH]c(N)n1.N14CCN5CC1.CCC6 |
CHEMBL4941845 | COCCn1cnnc1CCNC(=O)[C@H](O)c1ccccc1Cl | [C][O][C][C][N][C][=N][N][=C][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c17ccccc1Cl.n15cnnc16.C2(=O)C7O.C3C5.C6C4.CO3.N24 |
CHEMBL1370838 | Cc1[nH]c2ccccc2c1C(C#N)(C#N)C1C(=O)c2ccccc2C1=O | [C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][Branch1][Ring1][C][#N][Branch1][Ring1][C][#N][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | C13C(=O)c2ccccc2C1=O.Cc1[nH]c2ccccc2c14.C34(C#N)C#N |
CHEMBL1370840 | CCCn1c(C)nc2cc(Cl)c(N3CCN(c4nc(-c5ccc(C)cc5)cs4)CC3)cc21 | [C][C][C][N][C][Branch1][C][C][=N][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][P][N][C][C][N][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][S][Ring1][N][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][=N] | n18c(C)nc2cc(Cl)c7cc21.N17CCN6CC1.c19ccc(C)cc1.c16nc9cs1.CCC8 |
CHEMBL1365550 | CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccccc2)NC(=O)N1 | [C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch2] | CC1=C(C4=O)C7NC(=O)N1.c16ccc2c(c1)OCO2.c17ccccc1.O45.C56 |
CHEMBL1365551 | COc1cc(NC(=O)C(C)C)cc(OC)c1 | [C][O][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][=C] | c13cc4cc5c1.C2(=O)C(C)C.CO3.N25.O4C |
CHEMBL4941916 | CCCN1C[C@@H](CNCc2cc3c(O)cccc3s2)CC1=O | [C][C][C][N][C][C@@H1][Branch2][Ring1][Ring2][C][N][C][C][=C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C][Ring2][Ring1][C][=O] | c17cc2c(O)cccc2s1.N16CC8CC1=O.CCC6.C48.N45.C57 |
CHEMBL4941917 | CN(CC(N)=O)S(=O)(=O)c1ccc(C#N)cc1 | [C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | S3(=O)(=O)c1ccc(C#N)cc1.C2C(N)=O.CN23 |
CHEMBL4941918 | CN1CCN(S(N)(=O)=O)C[C@]12CCNC(=O)CC2 | [C][N][C][C][N][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][C@][Ring1][#Branch2][C][C][N][C][=Branch1][C][=O][C][C][Ring1][Branch2] | CN1CCN(S(N)(=O)=O)CC12CCNC(=O)CC2 |
CHEMBL1365552 | Cn1c2ccccc2c2cc(C(=O)NNC(=O)CCl)sc21 | [C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][Cl][S][C][=Ring1][=N][Ring2][Ring1][Ring2] | Cn1c2ccccc2c2cc3sc21.C3(=O)NNC(=O)CCl |
CHEMBL1365553 | Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccc(S(=O)(=O)[O-])cc4)n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O | [N][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Branch2][Branch1][O][N][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][=N][C][Branch1][C][Cl][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][C... | Nc1c(S(=O)(=O)[O-])cc7c2c1C(=O)c1ccccc1C2=O.c18ccc9c(S(=O)(=O)[O-])c1.c1%10ccc(S(=O)(=O)[O-])cc1.c15nc6nc(Cl)n1.N78.N59.N6%10 |
CHEMBL1365554 | CCOc1ccccc1N1CCN(C(=O)c2csc(C)c2CC)CC1 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][S] | c15ccccc16.N16CCN3CC1.c17csc(C)c18.C37=O.CC4.O45.C8C |
CHEMBL1365556 | COc1cc(NC(=O)CSc2nnnn2C2CCCC2)cc(OC)c1 | [C][O][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1] | c14cc5cc7c1.c19nnnn18.C18CCCC1.C3(=O)C6.CO4.N37.S69.O5C |
CHEMBL4941965 | Cc1csc(NC(=O)C(=O)c2ccc(O)cc2)n1 | [C][C][=C][S][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][Ring1][P] | c15ccc(O)cc1.Cc1csc4n1.C3(=O)C5=O.N34 |
CHEMBL4941966 | O=C(CC1CCOCC1)Nc1cnccn1 | [O][=C][Branch1][#Branch2][C][C][C][C][O][C][C][Ring1][=Branch1][N][C][=C][N][=C][C][=N][Ring1][=Branch1] | C14CCOCC1.c13cnccn1.O=C2C4.N23 |
CHEMBL4941967 | O=C(NCC1CCN(Cc2nc3ncccn3n2)CC1)c1cc(C2CC2)no1 | [O][=C][Branch2][Ring1][O][N][C][C][C][C][N][Branch1][#C][C][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][C][Ring1][S][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2] | c18nc2ncccn2n1.C19CCN6CC1.c17cc%10no1.O=C47.C1%10CC1.N45.C59.C68 |
CHEMBL1365557 | CSc1ccc(/C=C(\C#N)C(=O)NC2CCCCC2C)cc1 | [C][S][C][=C][C][=C][Branch2][Ring1][Branch1][/C][=C][Branch1][Ring1][\C][#N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring2] | c16ccc(C=5)cc1.C14CCCCC1C.C=5(C#N)C3=O.CS6.N34 |
CHEMBL1365681 | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@@H]1O | [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@@H1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][Branch2][C@@H1][Ring1][O][O] | C13OC2COP(=O)(O)OC2C1O.Nc1ncnc2c1ncn23 |
CHEMBL1365682 | Cc1ccccc1NC(=O)N1CCN(c2ncccn2)CC1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | Cc1ccccc16.N14CCN5CC1.c15ncccn1.C34=O.N36 |
CHEMBL1367390 | CC(C)=C(NC(=O)c1ccccc1)C(=O)Nc1cccc(C)c1 | [C][C][Branch1][C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | c14cccc(C)c1.C=6(N2)C3=O.c15ccccc1.CC=6C.C25=O.N34 |
CHEMBL1367391 | COc1ccc(NC(=O)N2CCC3(CC2)OCCO3)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | N15CCC2(CC1)OCCO2.c16ccc7cc1.C45=O.CO6.N47 |
CHEMBL4942106 | Cc1ccc(CNC(=O)Nc2c(C)noc2C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][C] | Cc1ccc7cc1.c16c(C)noc1C.C34=O.C57.N35.N46 |
CHEMBL4942107 | Cc1ccccc1-c1onc(C)c1C(=O)N1CCC(Cc2ccccc2)CC1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | Cc1ccccc17.c17onc(C)c14.N13CCC5CC1.c16ccccc1.C34=O.C56 |
CHEMBL4942108 | COc1ccc(CNc2nnc(-c3nnc(C)o3)c3ccccc23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][N][C][=N][N][=C][Branch1][O][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2] | c16nnc8c2ccccc12.c14ccc7cc1.c18nnc(C)o1.CO4.C57.N56 |
CHEMBL4942109 | CC(=O)n1cc(-c2nnc3cnccn23)c2ccccc21 | [C][C][=Branch1][C][=O][N][C][=C][Branch1][=C][C][=N][N][=C][C][=N][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | CC(=O)n1cc4c2ccccc21.c14nnc2cnccn12 |
CHEMBL4942110 | CC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CCN(C(=O)CCC2CCC2)CCNC1=O | [C][C][Branch1][C][C][C][C@H1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][C][N][C][=C][Branch1][Branch1][N][=N][Ring1][Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Ring2][C][C][N][C][Ring2][Ring2][C][=O] | C14NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CCN3CCNC1=O.C3(=O)CC5.CC(C)C4.C15CCC1 |
CHEMBL4942111 | COc1ccccc1-c1noc(CS(=O)(=O)C[C@H]2CCCO2)n1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][C][C][C][O][Ring1][Branch1][=N][Ring1][#C] | c13ccccc16.c16noc5n1.C5S(=O)(=O)C4.C14CCCO1.CO3 |
CHEMBL1367394 | Cc1ccc(C(=O)Nc2cccc(O)c2)cc1S(=O)(=O)N1CCCCCC1 | [C][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1] | Cc1ccc6cc1S4(=O)=O.c15cccc(O)c1.N14CCCCCC1.C36=O.N35 |
CHEMBL1369413 | COc1ccccc1N1CCN(C(=O)CCc2ccc(S(=O)(=O)NCC(C)C)cc2)CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][=C][Ring1][=C][C][C][Ring2][Ring1][Branch2] | c18ccc(S6(=O)=O)cc1.c14ccccc17.N17CCN3CC1.C3(=O)CC8.C5C(C)C.CO4.N56 |
CHEMBL1230599 | C[C@@]12O[C@@]34C[C@@]13C[C@@]1(C=CC(=O)[C@@](C)(CCC(=O)Nc3c(O)ccc(C(=O)O)c3O)[C@H]14)[C@H]2O | [C][C@@][O][C@@][C][C@@][Ring1][Branch1][Ring1][Ring1][C][C@@][Branch2][Ring2][#C][C][=C][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch2][Ring1][O][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2][O][C@H1][Ring2][Ring1][Branch2][Ring2][Ring1][N... | CC12OC34CC13CC1(C=CC(=O)C8(C)C14)C2O.c16c(O)ccc7c1O.C8CC5=O.C7(=O)O.N56 |
CHEMBL3353930 | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)CC2CC2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | [C][C][C@H1][Branch1][C][C][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][S][S][C][C@@H1][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C... | C1%16NC(=O)C4NC(=O)CCSSCC%15NC(=O)C5NC(=O)C6NC1=O.C%12(CC(C)C)C%10=O.c18ccc(O)cc1.C6CC(N)=O.CCC%16C.C%11C9=O.C%13C(N)=O.C5C(N)=O.C3%15=O.N3%11%14.C17CC1.C48.N9%12.N%10%13.C%147 |
CHEMBL4942170 | O=C(NCc1c(F)cc(Br)cc1F)NCC(F)F | [O][=C][Branch2][Ring1][C][N][C][C][=C][Branch1][C][F][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][F][N][C][C][Branch1][C][F][F] | c16c(F)cc(Br)cc1F.C5C(F)F.O=C23.N24.C46.N35 |
CHEMBL4942171 | CO[C@@H](CNC(=O)c1ccc(C(=O)O)cc1F)C(C)(C)C | [C][O][C@@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][F][C][Branch1][C][C][Branch1][C][C][C] | c15ccc6cc1F.C3(C4)C(C)(C)C.C25=O.C6(=O)O.CO3.N24 |
CHEMBL1370845 | CCCn1nc(Oc2nc(NC(C)C)nc(N(C)C)n2)ccc1=O | [C][C][C][N][N][=C][Branch2][Ring1][=Branch2][O][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][=N][C][=C][C][Ring2][Ring1][Ring2][=O] | n18nc3ccc1=O.c14nc6nc7n1.CCC8.C5(C)C.N7(C)C.O34.N56 |
CHEMBL1370846 | CC(Sc1nnnn1C)C(=O)Nc1ccc(Oc2ccccc2)cc1 | [C][C][Branch1][#Branch2][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N] | c17ccc4cc1.c18nnnn1C.c15ccccc1.CC6C3=O.S68.N37.O45 |
CHEMBL1370847 | CCc1ccc(OCC(=O)NNC(=O)C2CCC2)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][=C][Ring2][Ring1][C] | C3C(=O)NNC5=O.c16ccc4cc1.C15CCC1.CC6.O34 |
CHEMBL1370848 | Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch2][C][=N][C][=N][C][S][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=Ring1][O][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=C] | Cc1ccc(S6(=O)=O)cc1.c17ncnc2scc8c12.N16CCN7CC1.c18ccccc1 |
CHEMBL4942242 | CCn1nc(C)c(CN[C@@H]2COC(C)(C)C2)n1 | [C][C][N][N][=C][Branch1][C][C][C][Branch1][S][C][N][C@@H1][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][=N][Ring1][#C] | n15nc6c(C)n1.C14COC(C)(C)C1.CC5.C36.N34 |
CHEMBL4942243 | COc1ncc(-c2nc(-c3ccccc3F)no2)c(C)n1 | [C][O][C][=N][C][=C][Branch2][Ring1][Ring1][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][O][Ring1][N][C][Branch1][C][C][=N][Ring2][Ring1][Ring1] | c14ncc5c(C)n1.c16ccccc1F.c15nc6no1.CO4 |
CHEMBL4942245 | Cn1cncc1CNCc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2 | [C][N][C][=N][C][=C][Ring1][Branch1][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N] | c19ccc2c(c1)CN4C2.Cn1cncc18.C5(C)(C)C.C34=O.C68.N67.C79.O35 |
CHEMBL4942246 | Cn1ccnc(Nc2cnn(-c3ccc(C(F)(F)F)cc3)c2)c1=O | [C][N][C][=C][N][=C][Branch2][Ring1][=C][N][C][C][=N][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=Ring1][#C][C][Ring2][Ring1][=Branch1][=O] | Cn1ccnc4c1=O.c17ccc6cc1.c15cnn7c1.C6(F)(F)F.N45 |
CHEMBL4942248 | CN1CC2(CCN(C(=O)C3CCCCC3)CC2)C[C@@H]1CN1CCOCC1 | [C][N][C][C][Branch2][Ring1][=Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=C][C][C@@H1][Ring2][Ring1][C][C][N][C][C][O][C][C][Ring1][=Branch1] | CN1CC2(CCN4CC2)CC17.C16CCCCC1.N15CCOCC1.C46=O.C57 |
CHEMBL1372004 | Cc1c(C(=O)NC2CC2)oc2ccc(S(=O)(=O)N3CCCCCC3)cc12 | [C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2][Ring1][S] | Cc1c7oc2ccc(S5(=O)=O)cc12.N15CCCCCC1.C47=O.C16CC1.N46 |
CHEMBL1372006 | O=C(Nc1ccccc1C(=O)O)c1nc[nH]n1 | [O][=C][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][N][=C][NH1][N][=Ring1][Branch1] | c13ccccc15.c14nc[nH]n1.O=C24.C5(=O)O.N23 |
CHEMBL1365433 | CCCCc1ccc(-n2nc3ccc(NC(=O)c4cc5ccccc5o4)cc3n2)cc1 | [C][C][C][C][C][=C][C][=C][Branch2][Ring2][Branch1][N][N][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][C][Ring2][Ring1][C][=N][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O] | n1%10nc2ccc7cc2n1.c18cc2ccccc2o1.c19ccc%10cc1.CCCC9.C68=O.N67 |
CHEMBL4942302 | NC(=O)c1csc(C(=O)NC2(c3ccccc3)CCCC2)c1 | [N][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O][=C][Ring2][Ring1][Ring1] | c17csc6c1.C158CCCC1.c18ccccc1.NC7=O.C46=O.N45 |
CHEMBL4942303 | COCC(=O)N(C1CCOCC1)C1CCN(C(=O)c2cc(C)ccc2C)CC1 | [C][O][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][C][Ring1][S] | c18cc(C)ccc1C.C17CCN4CC1.C16CCOCC1.C5C3=O.N367.C48=O.CO5 |
CHEMBL4942304 | Cc1nnc(N[C@@H](C)CCc2ccccc2)c(C#N)c1C | [C][C][=N][N][=C][Branch1][S][N][C@@H1][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][#N][=C][Ring2][Ring1][Ring1][C] | Cc1nnc4c(C#N)c1C.c15ccccc1.C3(C)CC5.N34 |
CHEMBL4942305 | CC(=O)N1CCCN(C(=O)c2ccc(-c3ccccc3)[nH]c2=O)CC1 | [C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][N][=O][C][C][Ring2][Ring1][=Branch1] | N14CCCN5CC1.c16ccc7[nH]c1=O.c17ccccc1.CC4=O.C56=O |
CHEMBL1365434 | COc1ccc(-c2nc3n(n2)C(c2cccnc2)C(C(N)=O)=C(C)N3)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][C][C][N][Ring1][P][C][=C][Ring2][Ring1][=Branch2] | c15nc2n(n1)C(c1cccnc1)C(C(N)=O)=C(C)N2.c14ccc5cc1.CO4 |
CHEMBL1365435 | CCC1CN(C(=O)N2CCC(C(=O)NCc3cccc(OC)c3OC)CC2)c2cc(C)ccc2O1 | [C][C][C][C][N][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][C][Ring2][Ring1][Ring2][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][Ring2][Ring1][P] | C1%11CN4c2cc(C)ccc2O1.c1%12cccc7c18.N15CCC%10CC1.C45=O.C6%10=O.CC%11.N69.C9%12.O7C.O8C |
CHEMBL1365436 | CCNc1nc(NCC)nc(N(CC)C(N)=S)n1 | [C][C][N][C][=N][C][Branch1][Ring2][N][C][C][=N][C][Branch1][O][N][Branch1][Ring1][C][C][C][Branch1][C][N][=S][=N][Ring1][#C] | c15nc6nc7n1.N47C(N)=S.CC2.N25.N36.C3C.C4C |
CHEMBL1365437 | Cc1ccc(NC(=O)Nc2ccccc2OCc2cc(=O)n3ccccc3n2)c(Cl)c1 | [C][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O][C][Branch1][C][Cl][=C][Ring2][Ring1][=C] | c1%10cc(=O)n2ccccc2n1.Cc1ccc8c(Cl)c1.c19ccccc17.C45=O.N48.N59.O67.C6%10 |
CHEMBL4942357 | CN(Cc1cc(C2CC2)[nH]n1)Cc1ccccc1C(=O)O | [C][N][Branch1][S][C][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O] | c17ccccc15.c16cc8[nH]n1.CN34.C18CC1.C5(=O)O.C36.C47 |
CHEMBL4942358 | Cc1cccc(OCC(O)CNC2C3CCCOC3C2(C)C)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C][C][Branch1][C][O][C][N][C][C][C][C][C][O][C][Ring1][=Branch1][C][Ring1][Branch2][Branch1][C][C][C][=C][Ring2][Ring1][=Branch1] | C17C2CCCOC2C1(C)C.Cc1cccc5c1.C4C(O)C6.O45.N67 |
CHEMBL4942359 | CCOC(=O)[C@]12CCCN[C@@H]1CCN(C(=O)OCc1ccccc1)C2 | [C][C][O][C][=Branch1][C][=O][C@][C][C][C][N][C@@H1][Ring1][=Branch1][C][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2] | C128CCCNC1CCN5C2.c19ccccc1.C38=O.C45=O.CC6.O36.O47.C79 |
CHEMBL4942360 | CC1CCN([C@@H](CNC(=O)N2CCOCC2)c2cccs2)CC1 | [C][C][C][C][N][Branch2][Ring1][=Branch2][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring2][Ring1][=Branch1] | CC1CCN5CC1.N14CCOCC1.c17cccs1.C57C6.C34=O.N36 |
CHEMBL4942361 | O=C1NC(=O)C2(Cc3cc(C(F)(F)F)ccc3N3CCOCC32)C(=O)N1c1ccccc1 | [O][=C][N][C][=Branch1][C][=O][C][Branch2][Ring1][#C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1][Ring2][Ring1][C][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1NC(=O)C2(Cc3cc4ccc3N3CCOCC32)C(=O)N15.c15ccccc1.C4(F)(F)F |
CHEMBL4942362 | COC[C@@H]1CC(F)(F)CN1C1CCN(C(=O)c2cc(C)no2)CC1 | [C][O][C][C@@H1][C][C][Branch1][C][F][Branch1][C][F][C][N][Ring1][#Branch1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][C][Ring1][=C] | C17CC(F)(F)CN15.C15CCN3CC1.c16cc(C)no1.C36=O.CO4.C47 |
CHEMBL4942363 | O=C(Nc1ccc(NCc2ccccc2)c(Cl)c1)[C@H]1CCS(=O)(=O)C1 | [O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][#C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] | c15ccc6c(Cl)c1.C17CCS(=O)(=O)C1.c18ccccc1.O=C37.N35.N46.C48 |
CHEMBL4942364 | O=C(Nc1ccsc1)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCCC3)N2C1 | [O][=C][Branch1][=Branch2][N][C][C][=C][S][C][=Ring1][Branch1][N][C@H1][C][C@H1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][Ring1][S][C][Ring2][Ring1][Ring1] | C18CC2C(=O)NCC9N2C1.c17ccsc1.C9CC6=O.N16CCCC1.O=C45.N47.N58 |
CHEMBL4942365 | COc1cccc(-c2ccc(N3CCCN(C(=O)CN(Cc4ccc(F)cc4)C(=O)NC(C)C)CC3)nn2)c1 | [C][O][C][=C][C][=C][C][Branch2][Branch1][Branch2][C][=C][C][=C][Branch2][Ring2][N][N][C][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Ring2][Ring1][=Branch2][N][=N][Ring2][Ring1][#C][=C][Rin... | N1%13CCCN5CC1.c19cccc6c1.c16ccc%13nn1.c1%14ccc(F)cc1.C5(=O)C%10.N7%10%11.C78=O.C%12(C)C.CO9.C%11%14.N8%12 |
CHEMBL4942366 | c1cc(C2CCCC2)nc(N2CCC3(CCO3)CC2)n1 | [C][=C][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][C][Branch1][S][N][C][C][C][Branch1][=Branch1][C][C][O][Ring1][Ring2][C][C][Ring1][=Branch2][=N][Ring2][Ring1][Ring2] | N14CCC2(CCO2)CC1.c1cc5nc4n1.C15CCCC1 |
CHEMBL1365560 | CN(C)c1cccc(C(=O)NCc2ccccc2Cl)c1 | [C][N][Branch1][C][C][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring1][P] | c15cccc6c1.c17ccccc1Cl.CN5C.C36=O.N34.C47 |
CHEMBL1367400 | COc1cccc(NC(=O)COC(=O)c2c(F)cccc2Cl)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][Branch1] | c18c(F)cccc1Cl.c16cccc7c1.C4(=O)C5.C38=O.CO6.N47.O35 |
CHEMBL1367401 | Nc1n[nH]c(SCc2ccccc2Cl)n1 | [N][C][=N][NH1][C][Branch1][N][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring1][=C] | c14ccccc1Cl.Nc1n[nH]c5n1.S35.C34 |
CHEMBL1367402 | NCC(O)COc1ccc2c(c1)OCO2 | [N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c14ccc2c(c1)OCO2.NCC(O)C3.O34 |
CHEMBL1367403 | CC(=O)NC(Cc1ccccc1)C(=O)NC1CCN(C(=O)c2cnccn2)CC1 | [C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C] | C17CCN5CC1.C6(C9)C4=O.c19ccccc1.c18cnccn1.CC3=O.C58=O.N36.N47 |
CHEMBL1367404 | CC(=O)c1[nH]c(C)c(C(=O)NCCc2ccc(C)cc2)c1C | [C][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Ring2][Ring1][C][C] | c15[nH]c(C)c6c1C.c17ccc(C)cc1.CC5=O.C36=O.C4C7.N34 |
CHEMBL1367531 | CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccccc3)cc12 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][#C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][N][Ring2][Ring1][Branch2] | c17c(C)oc2ccc6cc12.S5(=O)(=O)c1ccccc1.c18ccncc1.CC7=O.N456.C48=O |
CHEMBL1367533 | CCn1cc(CN=C(S)Nc2cccc3ccccc23)cn1 | [C][C][N][C][=C][Branch2][Ring1][=Branch1][C][N][=C][Branch1][C][S][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=N][Ring2][Ring1][Ring2] | c14cccc2ccccc12.n15cc6cn1.C6N=C(S)N4.CC5 |
CHEMBL1231341 | C=N[C@@H](CC)C(=O)N[C@H]1/C=C\CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O | [C][=N][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C@H1][/C][=C][\C][C][C@H1][C][C][C@@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Branch1][C][Ring2][Ring1][O][=O] | C17C=CCCC2CCC8N2C1=O.C=NC(CC)C4=O.c19ccccc1.c1%10ccccc1.C58=O.C69%10.N47.N56 |
CHEMBL1370147 | Clc1nc2ncnc-2c[nH]1 | [Cl][C][=N][C][=N][C][=N][C][Ring1][Branch1][=C][NH1][Ring1][=Branch2] | Clc1nc2ncnc-2c[nH]1 |
CHEMBL1369583 | N#Cc1c(N)nc2c(c1-c1ccc3c(c1)OCO3)CCCCCC2 | [N][#C][C][=C][Branch1][C][N][N][=C][C][=Branch2][Ring1][Ring1][=C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][C][C][C][C][Ring2][Ring1][C] | N#Cc1c(N)nc2c(c14)CCCCCC2.c14ccc2c(c1)OCO2 |
CHEMBL1372077 | CC(=O)N1CC=CC1(CC(C)C)C(=O)NCc1cc(F)cc(C(F)(F)F)c1 | [C][C][=Branch1][C][=O][N][C][C][=C][C][Ring1][Branch1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O] | c17cc8cc(F)c1.N12CC=CC156.C6C(C)C.C8(F)(F)F.CC2=O.C35=O.N34.C47 |
CHEMBL1372078 | Cc1cc(C)c2cc(C#N)c(N3CCCC3)nc2c1 | [C][C][=C][C][Branch1][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][Ring1][=N][=C][Ring2][Ring1][C] | Cc1cc(C)c2cc(C#N)c4nc2c1.N14CCCC1 |
CHEMBL1372088 | COc1ccc(OC[C@@H](CO)OC)cc1 | [C][O][C][=C][C][=C][Branch1][#Branch2][O][C][C@@H1][Branch1][Ring1][C][O][O][C][C][=C][Ring1][=N] | c14ccc5cc1.C2C3CO.CO4.O25.O3C |
CHEMBL1372089 | O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 | [O][=C][Branch2][Ring1][#Branch2][C][S][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | S5(=O)(=O)c1ccccc1.c18nnc9n16.N13CCN5CC1.c17ccccc1.O=C3C4.C19CC1.S48.C67 |
CHEMBL1372090 | O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)N1CCOCC1 | [O][=C][Branch2][Ring2][#Branch1][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1] | S5(=O)(=O)c1ccc2c(c1)OCCO2.c16ccc(F)cc1.N13CCOCC1.O=C3C4.N456 |
CHEMBL4942574 | Cc1ncc(C(C)NCC2COc3ccccc3O2)c(C)n1 | [C][C][=N][C][=C][Branch2][Ring1][Branch1][C][Branch1][C][C][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][Branch1][C][C][=N][Ring2][Ring1][Branch1] | C16COc2ccccc2O1.Cc1ncc7c(C)n1.C47C.N45.C56 |
CHEMBL4942575 | CNc1nc(C)cc(C(=O)N(C)C(C)(C)COC)n1 | [C][N][C][=N][C][Branch1][C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][O][C][=N][Ring1][P] | c15nc6cc(C)n1.C4(C)(C)C3.C26=O.N24C.CN5.O3C |
CHEMBL1372091 | O=C(CCCCl)NC(=S)Nc1ccc(CN2CCOCC2)cc1 | [O][=C][Branch1][Branch1][C][C][C][Cl][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N] | c15ccc6cc1.O=C3CCCCl.N14CCOCC1.N3C(=S)N5.C46 |
CHEMBL1372093 | COc1ccc(CC(=O)NC(C)c2nnc(SCc3nc(O)c4ccccc4n3)n2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][Ring2][S][C][C][=N][C][Branch1][C][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O][N][Ring2][Ring1][C][C][C][=C][Ring2][Ring1][#C] | c1%10nc(O)c2ccccc2n1.c16ccc%11cc1.c19nnc%12n1C.C%11C5=O.C79C.CO6.N57.S8%12.C8%10 |
CHEMBL4942631 | COC(=O)c1cn(CCOc2ccc(C#N)cc2)c(C)n1 | [C][O][C][=Branch1][C][=O][C][=C][N][Branch1][S][C][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][Branch1][C][C][=N][Ring1][P] | c15ccc(C#N)cc1.c16cn7c(C)n1.C36=O.C7C4.CO3.O45 |
CHEMBL4942632 | Cc1cc(OCC(=O)Nc2ccc(N(C)C)nc2)no1 | [C][C][=C][C][Branch2][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][=Branch2][=N][O][Ring2][Ring1][Ring1] | c17ccc6nc1.Cc1cc5no1.C4C3=O.N6(C)C.O45.N37 |
CHEMBL1365443 | COc1cccc(NC2CC(=O)N(CCc3ccccc3)C2=O)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=O][=C][Ring2][Ring1][=Branch1] | C16CC(=O)N7C1=O.c14cccc5c1.c18ccccc1.C7C8.CO4.N56 |
CHEMBL1365444 | O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccc(Br)o1 | [O][=C][Branch2][Ring1][=Branch2][N][C][C][=C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=Ring1][#C][C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1] | c15ccc2nn7nc2c1.c17ccccc1.c16ccc(Br)o1.O=C46.N45 |
CHEMBL1365445 | COc1ccc(OCc2nnc(SC3CCOC3=O)n2-c2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][O][C][C][=N][N][=C][Branch1][#Branch2][S][C][C][C][O][C][Ring1][Branch1][=O][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2] | c15ccc6cc1.c17nnc9n18.C1%10CCOC1=O.c18ccccc1.CO5.O46.C47.S9%10 |
CHEMBL1365566 | COc1cccc(NC(=O)C2CCN(c3cc(C)nc4c(-c5ccc(Cl)cc5)c(C)nn34)CC2)c1 | [C][O][C][=C][C][=C][C][Branch2][Branch1][Ring1][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring2][C][C][=C][C][Branch1][C][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][C][=N][N][Ring2][Ring1][C][Ring1][=N][C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][P] | c18cc(C)nc2c%11c(C)nn12.c17cccc9c1.C1%10CCN8CC1.c1%11ccc(Cl)cc1.C6%10=O.CO7.N69 |
CHEMBL4942691 | CN1C[C@@H](NS(=O)(=O)c2ccccc2C(C)(C)C)CCC1=O | [C][N][C][C@@H1][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring2][Ring1][Ring2][=O] | S3(=O)(=O)c1ccccc15.CN1CC4CCC1=O.C5(C)(C)C.N34 |
CHEMBL4942692 | COc1cc(C(=O)NCc2ccc(Cl)s2)ccc1OC1CCN(C)CC1 | [C][O][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][=C][C][=C][Ring1][S][O][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] | c15cc8ccc16.C14CCN(C)CC1.c19ccc(Cl)s1.C38=O.CO5.N37.C79.O46 |
CHEMBL4942693 | CCO[C@@H](C)c1nccn1Cc1nc(-c2ccccc2)oc1C | [C][C][O][C@@H1][Branch1][C][C][C][=N][C][=C][N][Ring1][Branch1][C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][O][C] | c17nc8oc1C.c16nccn15.c18ccccc1.C46C.CC3.O34.C57 |
CHEMBL4942694 | O=S(=O)(Cc1ccccc1)NCCN1CCCCC1 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][C][C][C][C][Ring1][=Branch1] | c15ccccc1.N13CCCCC1.O=S4(=O)C5.C2C3.N24 |
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