ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4940643 | Cc1c(NC(=O)N[C@@H](Cc2ccccc2)c2ncco2)nnn1C | [C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][O][Ring1][Branch1][N][=N][N][Ring2][Ring1][=Branch1][C] | Cc1c6nnn1C.c18ccccc1.c17ncco1.C57C8.C34=O.N36.N45 |
CHEMBL4940644 | COc1cc2c(c(OC)c1OC)CCN(C(=O)c1ncc(C)cc1O)CC2 | [C][O][C][=C][C][=C][Branch1][O][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=N][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][C][Ring2][Ring1][#Branch1] | c14cc2c(c5c16)CCN3CC2.c17ncc(C)cc1O.C37=O.CO4.O5C.O6C |
CHEMBL4940646 | Cc1cc(Cl)ccc1-n1nc(CC(C)C)nc1[C@H]1CCCN(C(N)=O)C1 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][N][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Ring1][=Branch2][C@H1][C][C][C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2] | Cc1cc(Cl)ccc14.n14nc3nc15.C15CCCN2C1.C3C(C)C.C2(N)=O |
CHEMBL4940647 | CN1CCN(C[C@H]2CCCN(c3c(Cl)cccc3C#N)C2)CC1 | [C][N][C][C][N][Branch2][Ring1][=Branch2][C][C@H1][C][C][C][N][Branch1][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][#N][C][Ring1][#C][C][C][Ring2][Ring1][=Branch1] | c15c(Cl)cccc1C#N.CN1CCN4CC1.C16CCCN5C1.C46 |
CHEMBL4940648 | CC(C)n1ncc(C(=O)N[C@@H](C)COc2ccc(F)cc2F)c1C(F)(F)F | [C][C][Branch1][C][C][N][N][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][Ring2][C][Branch1][C][F][Branch1][C][F][F] | c15ccc(F)cc1F.n18ncc7c19.C6(C)C4.C9(F)(F)F.CC8C.C37=O.N36.O45 |
CHEMBL4940650 | Cn1cc(C(=O)NC2CCN(C[C@H]3CCCO3)CC2)c(=O)c2ccccc21 | [C][N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch2] | Cn1cc7c(=O)c2ccccc21.C16CCN5CC1.C18CCCO1.C47=O.N46.C58 |
CHEMBL1367009 | CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCc2ccc(Cl)cc2)c1C | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1][C] | c18c(C)[nH]c7c1C.c19ccc(Cl)cc1.C5C4=O.CC8=O.C37=O.O35.N46.C69 |
CHEMBL1367010 | COc1ccc(NC(=O)C2=C(C)Nc3ncnn3C2c2sccc2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=N][C][=N][N][Ring1][Branch1][C][Ring1][#Branch2][C][S][C][=C][C][=Ring1][Branch1][C][C][=C][Ring2][Ring1][=Branch2] | C4(=O)C1=C(C)Nc2ncnn2C1c1sccc1C.c15ccc6cc1.CO5.N46 |
CHEMBL1368628 | O=C1OC(c2ccc(O)c(-c3ccccc3)c2)(c2ccc(O)c(-c3ccccc3)c2)c2c(Cl)c(Cl)c(Cl)c(Cl)c21 | [O][=C][O][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][... | O=C1OC(c2ccc(O)c4c2)(c2ccc(O)c5c2)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.c14ccccc1.c15ccccc1 |
CHEMBL1368629 | O=C1CSC(c2ccncc2)N1Cc1ccc(F)cc1 | [O][=C][C][S][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=C1CSC5N13.c14ccc(F)cc1.c15ccncc1.C34 |
CHEMBL4940657 | CCc1nn(C)c(Cl)c1CN1CCC[C@H]1c1nccs1 | [C][C][C][=N][N][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][N][C][C][C][C@H1][Ring1][Branch1][C][=N][C][=C][S][Ring1][Branch1] | c13nn(C)c(Cl)c14.N12CCCC15.c15nccs1.CC3.C24 |
CHEMBL4940658 | OC1CN(c2nc([C@H]3CCOC3)cc(N3CC(c4ccccn4)C3)n2)C1 | [O][C][C][N][Branch2][Ring2][Branch1][C][=N][C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][=C][C][Branch1][P][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][#Branch2][=N][Ring2][Ring1][Branch1][C][Ring2][Ring1][=Branch2] | c15nc6cc7n1.c18ccccn1.OC1CN5C1.C17CCOC1.N16CC8C1 |
CHEMBL4940659 | CCCn1ncc(C(=O)N2CCC(c3nnc(Cn4cccn4)n3C)CC2)c1C | [C][C][C][N][N][=C][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][C][=N][N][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][Ring1][O][C][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch2][C] | n17ncc6c1C.N15CCC%10CC1.c1%10nnc9n1C.n18cccn1.CCC7.C56=O.C89 |
CHEMBL4940660 | O=C(CCc1nnc[nH]1)N(Cc1ccc2c(c1)CCO2)C1CCCC1 | [O][=C][Branch1][#Branch2][C][C][C][=N][N][=C][NH1][Ring1][Branch1][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1] | c17ccc2c(c1)CCO2.O=C3CC6.c16nnc[nH]1.C15CCCC1.N345.C47 |
CHEMBL1368631 | CC(C)C(=O)Nc1cccc(C(=O)Nc2nnc(C(C)(C)C)s2)c1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][=Branch2][=C][Ring2][Ring1][C] | c16cccc7c1.c15nnc8s1.CC(C)C3=O.C8(C)(C)C.C47=O.N36.N45 |
CHEMBL1368632 | CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)OP(=O)(O)C(Br)(Br)P(=O)(O)O)[C@H](O)[C@H]1O | [C][C][N][Branch1][Ring1][C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@@H1][Branch2][Ring1][P][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][C][Branch1][C][Br][Branch1][C][Br][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][C][O][C@H1][Ring2][Ri... | O3P(=O)(O)OP(=O)(O)C(Br)(Br)P(=O)(O)O.c16ncnc2c1ncn28.C18OC7C(O)C1O.N456.CC4.C5C.C37 |
CHEMBL1368758 | Cc1nn(C)c2nc(NNC(=O)Nc3cc(Cl)nc(Cl)c3)cc(C(C)C)c12 | [C][C][=N][N][Branch1][C][C][C][=N][C][Branch2][Ring1][=Branch1][N][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=N][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][=Branch1] | Cc1nn(C)c2nc(NNC4=O)cc6c12.c15cc(Cl)nc(Cl)c1.C6(C)C.N45 |
CHEMBL4940672 | N#Cc1c(N)nsc1N1CCCCC1 | [N][#C][C][C][Branch1][C][N][=N][S][C][=Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] | N#Cc1c(N)nsc12.N12CCCCC1 |
CHEMBL4940673 | Cc1cc(O)nc([C@H](C)N(C)CC2CCOCC2)n1 | [C][C][=C][C][Branch1][C][O][=N][C][Branch2][Ring1][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][C][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][C] | Cc1cc(O)nc5n1.C16CCOCC1.C35C.N34C.C46 |
CHEMBL4940674 | Cc1cc(-c2noc(CCC(=O)N3CCC(C4OCCO4)CC3)n2)ccc1F | [C][C][=C][C][Branch2][Ring2][Ring1][C][=N][O][C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][C][O][C][C][O][Ring1][Branch1][C][C][Ring1][O][=N][Ring2][Ring1][Ring2][=C][C][=C][Ring2][Ring1][#Branch2][F] | Cc1cc8ccc1F.N15CCC7CC1.c18noc6n1.C6CC5=O.C17OCCO1 |
CHEMBL4940675 | CC(C)c1ccc(NC(=O)C2CCN2C(=O)C(Cc2ccccc2)NC(=O)C(F)(F)F)cc1 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][=C] | c19ccc7cc1.C4(=O)C6C%10.c1%10ccccc1.C5(=O)C(F)(F)F.C18CCN14.CC9C.C38=O.N37.N56 |
CHEMBL4940676 | COc1ccc(CC(=O)N2CCC3(CC2)C[C@@H]3NS(C)(=O)=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C@@H1][Ring1][Branch1][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][=Branch1] | N14CCC2(CC1)CC27.c15ccc8cc1.C8C4=O.S6(C)(=O)=O.CO5.N67 |
CHEMBL4940677 | O=C(Nc1cccc(-c2ccsc2)c1)NC1CC2CCC1O2 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=C][Ring1][O][N][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][Branch1] | c15cccc7c1.C16CC2CCC1O2.c17ccsc1.O=C34.N35.N46 |
CHEMBL1370503 | COc1ccc(Br)cc1CNC(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1 | [C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#C] | C16CCN(S(=O)(=O)N2CCCCC2)CC1.c14ccc(Br)cc17.C36=O.CO4.C57.N35 |
CHEMBL1370504 | COc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2ccc(C(=O)O)cc2)s1 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=N][N+1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][S][Ring2][Ring1][Ring2] | c14n[n+](-c2ccccc2)c7s1.c13ccc(C)cc15.c17ccc6cc1.C6(=O)O.CO3.N45 |
CHEMBL4940695 | O=C(c1n[nH]c2c1CCCC2)N1CCc2nc[nH]c2C1 | [O][=C][Branch1][=C][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][N][C][C][C][N][=C][NH1][C][=Ring1][Branch1][C][Ring1][=Branch2] | c14n[nH]c2c1CCCC2.N13CCc2nc[nH]c2C1.O=C34 |
CHEMBL4940696 | CCn1cc(C(=O)N[C@@H]2[C@@H]3CCO[C@@H]3[C@@H]2C2CCCC2)cn1 | [C][C][N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C@@H1][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C@@H1][Ring1][#Branch1][C][C][C][C][C][Ring1][Branch1][C][=N][Ring2][Ring1][Ring2] | C15C2CCOC2C1C1CCCC1.n17cc6cn1.C46=O.CC7.N45 |
CHEMBL4940697 | COc1ccc(-n2ncc3c(NC4CCC(NC(=O)c5ccco5)CC4)nc(C)nc32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=N][N][N][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=C][N][=C][Branch1][C][C][N][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][#C] | n1%12ncc2c8nc(C)nc21.c17ccc%12cc1.C19CCC%10CC1.c1%11ccco1.C6%11=O.CO7.N89.N6%10 |
CHEMBL4940698 | CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2ccccc2C12CCN(Cc1cccc3nccnc13)CC2 | [C][O][C@H1][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][C][C][N][Branch1][S][C][C][=C][C][=C][C][=N][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][P] | C15C(N4)c2ccccc2C12CCN6CC2.c18cccc2nccnc12.c17ccccc1.C4(=O)C7.CO5.C68 |
CHEMBL1370505 | COc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][O][N][C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][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][C][C][Ring2][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][=C] | c18ccc(S7(=O)=O)cc1.c16ccc%10cc1.N1%10CC9CC1=O.N17CCOCC1.C59=O.CO6.N58 |
CHEMBL1370506 | O=C(CSc1nn(-c2ccccc2)c(=S)s1)Nn1cnnc1 | [O][=C][Branch2][Ring1][#Branch1][C][S][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=S][S][Ring1][N][N][N][C][=N][N][=C][Ring1][Branch1] | O=C(C3)Nn1cnnc1.c15nn4c(=S)s1.c14ccccc1.S35 |
CHEMBL1370507 | O=C1C=C(c2ccc(Cl)nc2)C[C@@H](c2ccc3c(c2)OCO3)C1 | [O][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][C][C@@H1][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring2][Ring1][=Branch1] | O=C1C=C(c2ccc(Cl)nc2)CC4C1.c14ccc2c(c1)OCO2 |
CHEMBL4940718 | Cc1cccc(-c2ccc(C(=O)O)n2C)c1 | [C][C][=C][C][=C][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring1][Branch2][C][=C][Ring1][#C] | Cc1cccc4c1.c14ccc3n1C.C3(=O)O |
CHEMBL4940719 | CCCc1occc1C(=O)N1CCCC2(CCCCO2)C1C#N | [C][C][C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch2][C][C][C][C][O][Ring1][=Branch1][C][Ring1][O][C][#N] | N13CCCC2(CCCCO2)C1C#N.c15occc14.CCC5.C34=O |
CHEMBL4940720 | COc1cccc(Oc2ncnc3oc(C)c(C)c23)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][C][=N][C][=N][C][O][C][Branch1][C][C][=C][Branch1][C][C][C][Ring1][O][=Ring1][#Branch1][=C][Ring2][Ring1][C] | c14ncnc2oc(C)c(C)c12.c15cccc6c1.CO5.O46 |
CHEMBL1364533 | COCCCn1c(SCc2nnc(-c3ccc(OC)c(OC)c3)o2)nc2ccccc2c1=O | [C][O][C][C][C][N][C][Branch2][Ring1][N][S][C][C][=N][N][=C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][O][Ring1][#C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][O][=O] | n18c%10nc2ccccc2c1=O.c1%11ccc5c6c1.c19nnc%11o1.C4CC8.CO4.S7%10.C79.O5C.O6C |
CHEMBL1364534 | CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O | [C][C][N][C][=Branch1][C][=O][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@H1][Ring1][S][O] | n17cnc2c(N)ncnc21.C16OC7C(O)C1O.C46=O.CC5.N45 |
CHEMBL1364535 | CS(=O)(=O)N(CC(=O)NC1CC2CCC1C2)c1cccc(C(F)(F)F)c1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | C17CC2CCC1C2.c16cccc8c1.CS5(=O)=O.C4C3=O.C8(F)(F)F.N456.N37 |
CHEMBL1364536 | COc1ccc(C2NC(=O)NC(C)=C2C(=O)OCc2ccc3c(c2)OCO3)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][O][O][C] | C19NC(=O)NC(C)=C1C4=O.c18ccc2c(c1)OCO2.c16ccc9cc17.CO6.O45.C58.O7C |
CHEMBL4940740 | CN1Cc2cc(NC(=O)[C@H]3CCCC(=O)N3)ccc2NC1=O | [C][N][C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C@H1][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][=C][C][=C][Ring1][S][N][C][Ring2][Ring1][Ring2][=O] | CN1Cc2cc5ccc2NC1=O.C16CCCC(=O)N1.C46=O.N45 |
CHEMBL4940741 | COc1ccc(CN(C)C(=O)C[C@]2(c3ccccc3F)CC(=O)N(C3CCCCC3)C2=O)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring2][N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C@][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][S][O][C] | C18%11CC(=O)N%10C1=O.c15ccc9cc16.c1%11ccccc1F.C1%10CCCCC1.C4(=O)C8.N47C.CO5.C79.O6C |
CHEMBL4940742 | COC[C@H](C)NC(=O)CN(C)C1CCC(C)CC1 | [C][O][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] | C16CCC(C)CC1.C3C4C.C2(=O)C5.N56C.CO3.N24 |
CHEMBL1364537 | CC(C)C(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)NCCCn1ccnc1 | [C][C][Branch1][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1] | CC(C)C5C4=O.c18ccccc17.c19ccccc1.n1%10ccnc1.C6CC%10.C28=O.C39=O.N25.N37.N46 |
CHEMBL1364661 | COc1ccc(-c2noc(CCC(=O)N3CCCCC3)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][O][C][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c15ccc7cc1.c17noc6n1.N14CCCCC1.C6CC4=O.CO5 |
CHEMBL1364662 | Cc1nc(-n2nc(C)c(Cc3ccccc3Cl)c2C)sc1C(=O)N1CCC(C)CC1 | [C][C][N][=C][Branch2][Ring1][Branch2][N][N][=C][Branch1][C][C][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring1][=C][C][S][C][=Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] | n18nc(C)c6c1C.Cc1nc8sc15.c17ccccc1Cl.N14CCC(C)CC1.C45=O.C67 |
CHEMBL4941603 | Cc1cc(C)c(C(=O)NCCN2C(=O)COC2=O)c(C)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][O][C][Ring1][=Branch1][=O][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | Cc1cc(C)c5c(C)c1.N16C(=O)COC1=O.C35=O.C4C6.N34 |
CHEMBL4941604 | CCO[C@@H](C)C(=O)NCc1cnc2c(c1)CCC2 | [C][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c17cnc2c(c1)CCC2.C5(C)C3=O.CC4.O45.N36.C67 |
CHEMBL4941605 | CN1CCC2(CC1)CN(c1ncnc3c1cnn3C)Cc1ccccc12 | [C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][Branch1][#C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | CN1CCC2(CC1)CN4Cc1ccccc12.c14ncnc2c1cnn2C |
CHEMBL4941606 | Cc1ccc(Nc2nc(C)c(NC(=O)c3ccccc3C)c(Nc3ccc(C)cc3)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][N][N][C][=N][C][Branch1][C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][S] | c15nc6c8c(C)n1.Cc1ccc7cc1.c1%10ccccc1C.c19ccc(C)cc1.C4%10=O.N57.N48.N69 |
CHEMBL4941607 | CCn1nc(C)c(CCN(C)c2ccc(C(=O)O)cc2NS(=O)(=O)c2c(C)cc(C)cc2C)c1C | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring2][=N][C][C][N][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][S][C] | S4(=O)(=O)c1c(C)cc(C)cc1C.n18nc(C)c9c1C.c15ccc7cc16.C9C3.N35C.C7(=O)O.CC8.N46 |
CHEMBL4941609 | COc1ccccc1NC(=O)Cn1c(=O)n(C(C)C)c2ccc(S(=O)(=O)N3CCCC3)cc21 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][Ring2][Ring1][Branch1] | n18c(=O)n9c2ccc(S6(=O)=O)cc21.c15ccccc17.N16CCCC1.C4(=O)C8.C9(C)C.CO5.N47 |
CHEMBL4941610 | Cn1cc(-c2n[nH]cc2C(=O)Nc2ccc3[nH]ccc3c2)cn1 | [C][N][C][=C][Branch2][Ring1][#Branch2][C][=N][NH1][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=N][Ring2][Ring1][=Branch1] | c15ccc2[nH]ccc2c1.Cn1cc7cn1.c17n[nH]cc16.C46=O.N45 |
CHEMBL1366507 | O=C(NC1CCCC1)C(c1ccc(N2CCOCC2)cc1)N(Cc1ccco1)C(=O)c1ccco1 | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | c1%11ccc7cc1.N17CCOCC1.O=C3C5%11.C18CCCC1.c1%10ccco1.c19ccco1.N456.C49=O.N38.C6%10 |
CHEMBL1366630 | CCOc1ccc(-c2[nH]c3c(C#N)cnn3c2NC2CCCC2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][NH1][C][=C][Branch1][Ring1][C][#N][C][=N][N][Ring1][#Branch1][C][=Ring1][#Branch2][N][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1] | c18[nH]c2c(C#N)cnn2c16.c15ccc8cc1.C17CCCC1.CC4.O45.N67 |
CHEMBL1366631 | CCNc1nc(NC#N)nc(SCC(=O)OCC)n1 | [C][C][N][C][=N][C][Branch1][Ring2][N][C][#N][=N][C][Branch1][#Branch2][S][C][C][=Branch1][C][=O][O][C][C][=N][Ring1][S] | c16nc7nc8n1.C5C2=O.N7C#N.CC4.N46.S58.O23.C3C |
CHEMBL1366632 | Cc1c(Cl)cccc1N=C(S)N(CCN(C)C)C(C)c1ccccn1 | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][=C][Branch1][C][S][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1c(Cl)cccc1N=C(S)N24.c15ccccn1.C2C3.N3(C)C.C45C |
CHEMBL4941617 | OCCc1cn(C2CCCC2)nc1C(F)(F)F | [O][C][C][C][=C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F] | c14cn5nc13.C15CCCC1.C3(F)(F)F.OCC4 |
CHEMBL4941618 | FC(F)(F)c1cccc(C2(c3nnc(-c4ccc5c(c4)OCCO5)o3)CCOCC2)c1 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][O][Ring1][#C][C][C][O][C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][O] | c18ccc2c(c1)OCCO2.c16cccc9c1.C179CCOCC1.c17nnc8o1.FC6(F)F |
CHEMBL4941619 | CCN(CCC1CCN(C(=O)Nc2ccc(Cl)c(F)c2)CC1)CC1CC1 | [C][C][N][Branch2][Ring1][P][C][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring1][P][C][C][C][C][Ring1][Ring1] | c18ccc(Cl)c(F)c1.C19CCN3CC1.N567.C6C9.C34=O.C1%10CC1.CC5.N48.C7%10 |
CHEMBL4941621 | CCn1nc(COc2ccccc2)nc1[C@@H]1CCCN1C(N)=O | [C][C][N][N][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=N][C@@H1][C][C][C][N][Ring1][Branch1][C][Branch1][C][N][=O] | n16nc7nc18.c15ccccc1.C18CCCN13.C3(N)=O.CC6.C47.O45 |
CHEMBL4941622 | COc1ccc([C@@H]2CCCN2Cc2cnc(OC)nc2C)nc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][C][=C][N][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2][C][N][=C][Ring2][Ring1][Branch1] | c16cnc3nc1C.c14ccc7nc1.C17CCCN15.CO4.C56.O3C |
CHEMBL4941623 | Cc1noc(CNC(=O)C2CCN(C(=O)c3ccco3)CC2)n1 | [C][C][=N][O][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][=N][Ring2][Ring1][=Branch1] | C18CCN5CC1.Cc1noc9n1.c17ccco1.C48=O.C57=O.C69.N46 |
CHEMBL4941624 | Nc1c(-c2ccccc2)nsc1C(=O)NCc1ccccc1 | [N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][S][C][=Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nc1c7nsc15.c17ccccc1.c16ccccc1.C35=O.N34.C46 |
CHEMBL4941625 | O=C(Nc1cccc(C2OC(=O)N(Cc3cccc(Cl)c3)C2C(=O)NCc2ccccn2)c1)c1ccc(F)cc1 | [O][=C][Branch2][Branch1][Ring2][N][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][O][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1]... | C15OC(=O)N%11C19.c18cccc5c1.c1%13cccc(Cl)c1.c1%10ccc(F)cc1.c1%12ccccn1.O=C4%10.C69=O.N48.C%11%13.N67.C7%12 |
CHEMBL4941626 | CS(=O)(=O)NCCNC(=O)C1CC=CCC1c1nc2ccccc2s1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c18nc2ccccc2s1.C17CC=CCC18.CS6(=O)=O.C4C5.C37=O.N46.N35 |
CHEMBL1366633 | Cc1cccc(N2CCc3c2nc2ccccc2c3N)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][C][C][=C][Ring1][Branch1][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][=C][Ring2][Ring1][Ring2] | N14CCc2c1nc1ccccc1c2N.Cc1cccc4c1 |
CHEMBL1366634 | CC(C)c1cccc(C(C)C)c1NS(=O)(=O)c1cccs1 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c14cccc5c13.S2(=O)(=O)c1cccs1.CC4C.C5(C)C.N23 |
CHEMBL1366635 | COc1ccc(C(=O)/C=C2/c3ccccc3CC(C)(C)N2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][N][Ring1][N][C][C][=C][Ring2][Ring1][=Branch1] | C1=6c2ccccc2CC(C)(C)N1C.c14ccc5cc1.C5(=O)C=6.CO4 |
CHEMBL1366636 | CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc3c(c2)C(C)=CC(C)(C)N3)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][=C][C][Branch1][C][C][Branch1][C][C][N][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1] | c15ccc2c(c1)C(C)=CC(C)(C)N2.c16ccc(S(=O)(=O)O5)cc1.CC4=O.N46 |
CHEMBL4941633 | CC(C)c1cc(C(=O)N(C)C2CCCCC2S(C)(=O)=O)n[nH]1 | [C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=N][NH1][Ring2][Ring1][Ring1] | C14CCCCC1S(C)(=O)=O.c16cc5n[nH]1.CC6C.C35=O.N34C |
CHEMBL4941634 | CCOC(=O)N1CCc2c(c3ccccc3n2Cc2ccccc2)C1 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2] | N15CCc2c(c3ccccc3n27)C1.c18ccccc1.C45=O.CC6.O46.C78 |
CHEMBL4941635 | CN1CCC(O)(CCNC(=O)Cc2ccc(F)c(F)c2F)CC1 | [C][N][C][C][C][Branch1][C][O][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][C][C][Ring2][Ring1][=Branch1] | c16ccc(F)c(F)c1F.CN1CCC5(O)CC1.C3(=O)C6.C5C4.N34 |
CHEMBL1368366 | CN(C)c1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][O][C][C][=C][Branch1][Branch2][C][C][C][C][Ring1][=Branch1][=O][O][C][=C][Ring1][O][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1] | C15C2=C(CCCC2=O)OC2=C1C(=O)CCC2.c14ccc5cc1.CN4C |
CHEMBL1368367 | CCc1nc(N2CCCC2)c(C#N)c2c1CCCC2 | [C][C][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Branch1][Ring1][C][#N][C][=C][Ring1][=N][C][C][C][C][Ring1][=Branch1] | c14nc3c(C#N)c2c1CCCC2.N13CCCC1.CC4 |
CHEMBL1368368 | COc1ccc(-c2c[nH]nc2-c2ccc(OC)cc2O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][=C][Ring2][Ring1][Ring2] | c15ccc4cc1O.c13ccc6cc1.c16c[nH]nc15.CO3.O4C |
CHEMBL1368369 | c1ccc2c(c1)OCCOCCOCCO2 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][C][C][O][C][C][O][Ring1][=N] | c1ccc2c(c1)OCCOCCOCCO2 |
CHEMBL1368499 | O=C1NC[C@H](c2ccccc2)OC(=O)[C@@H](Cc2ccc(F)cc2)CC/C=C/C[C@@H]1CC(=O)N(CCO)Cc1ccccc1 | [O][=C][N][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][/C][=C][/C][C@@H1][Ring2][Ring1][N][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1NCC%10OC(=O)C6CCC=CCC17.c18ccc(F)cc1.c1%10ccccc1.c19ccccc1.C7C3=O.N345.C4CO.C68.C59 |
CHEMBL1368500 | CC(C)(C)C(=O)OCCn1c(=O)c2cc3c(=O)n(CCOC(=O)C(C)(C)C)c(=O)c3cc2c1=O | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][N][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][N][Branch1][S][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=Ring1][S][C][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][Branch2][=O] | n18c(=O)c2cc3c(=O)n9c(=O)c3cc2c1=O.CC(C)(C)C4=O.C5(=O)C(C)(C)C.C6C8.C9C7.O46.O57 |
CHEMBL1368502 | Cc1cc(C=O)c(C)n1CC1CCCO1 | [C][C][=C][C][Branch1][Ring1][C][=O][=C][Branch1][C][C][N][Ring1][Branch2][C][C][C][C][C][O][Ring1][Branch1] | Cc1cc(C=O)c(C)n12.C13CCCO1.C23 |
CHEMBL1370419 | CC(C)c1ccc2[nH]c(O)c(N=NC(S)=NCCc3ccccc3)c2c1 | [C][C][Branch1][C][C][C][=C][C][=C][NH1][C][Branch1][C][O][=C][Branch2][Ring1][C][N][=N][C][Branch1][C][S][=N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | c14ccc2[nH]c(O)c(N=NC(S)=NCC5)c2c1.c15ccccc1.CC4C |
CHEMBL1370420 | CSc1nnc(-c2ccco2)n1-c1ccccc1 | [C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14nnc5n13.c13ccccc1.c15ccco1.CS4 |
CHEMBL4941651 | CC(C)CN(CC(N)=O)c1ccnc(C(C)(C)C)n1 | [C][C][Branch1][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][#Branch2] | c14ccnc5n1.CC(C)C2.C3C(N)=O.C5(C)(C)C.N234 |
CHEMBL4941652 | CCOC(=O)N1CCN(C(=O)[C@H]2CCCN(c3nc(C)cc(C)n3)C2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][#C][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][Ring1][=C][C][C][Ring2][Ring1][=Branch1] | c18nc(C)cc(C)n1.N15CCN6CC1.C19CCCN8C1.C45=O.C69=O.CC7.O47 |
CHEMBL4941653 | Cc1noc(C)c1CN(Cc1c(C)noc1C)C(=O)C1CC1C | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][Branch1][=N][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C] | Cc1noc(C)c16.c17c(C)noc1C.C15CC1C.N234.C25=O.C36.C47 |
CHEMBL1370421 | Cc1cccc(NC(=O)c2ccccc2OCC(=O)N2CCOCC2)c1C | [C][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2][C] | Cc1cccc7c1C.c18ccccc16.N14CCOCC1.C5C4=O.C38=O.N37.O56 |
CHEMBL1370511 | Cc1ccc(/N=N\c2c(O)nc3ccccc3c2O)c(S(=O)(=O)N(C)C)c1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][/N][=N][\C][=C][Branch1][C][O][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][O][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring2][Ring1][#Branch2] | Cc1ccc(N=Nc2c(O)nc3ccccc3c2O)c(S4(=O)=O)c1.N4(C)C |
CHEMBL1370513 | CCC(=O)NC(c1cccs1)c1ccc2cccnc2c1O | [C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][O] | c16ccc2cccnc2c1O.c15cccs1.CCC3=O.C456.N34 |
CHEMBL4941660 | Nc1ncccc1CN1CCOC2(CCCC2)C1 | [N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2] | N13CCOC2(CCCC2)C1.Nc1ncccc14.C34 |
CHEMBL4941661 | CCc1nnc(NC(=O)c2cc(-c3ccc(Cl)cc3Cl)oc2C)s1 | [C][C][C][=N][N][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][C][=Ring1][=N][C][S][Ring2][Ring1][=Branch1] | c18ccc(Cl)cc1Cl.c16cc8oc1C.c17nnc5s1.C46=O.CC7.N45 |
CHEMBL4941662 | CC1CN(c2ccnc(C(=O)Nc3ccnn3C(C)C)c2)CC(C)O1 | [C][C][C][N][Branch2][Ring1][=N][C][=C][C][=N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][=C][Ring1][P][C][C][Branch1][C][C][O][Ring2][Ring1][Branch2] | CC1CN6CC(C)O1.c16ccnc7c1.c15ccnn18.C47=O.C8(C)C.N45 |
CHEMBL1370514 | O=C(N1CCCCC1)C12CC3CC(C1)CC(C(=O)N1CCCCC1)(C3)C2 | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][Branch1][Ring2][C][Ring1][#C][C][Ring2][Ring1][C] | C126CC3CC(C1)CC7(C3)C2.N14CCCCC1.N15CCCCC1.O=C46.C57=O |
CHEMBL1364410 | COc1ccc2[nH]c(SCC(=O)Nc3nonc3C)nc2c1 | [C][O][C][=C][C][=C][NH1][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][=N][O][N][=C][Ring1][Branch1][C][=N][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c15ccc2[nH]c8nc2c1.c17nonc1C.C6C4=O.CO5.S68.N47 |
CHEMBL1364411 | Oc1ccc(Br)cc1-c1nc2cnccn2c1NC1CCCCC1 | [O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][N][=C][C][=N][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][N][C][C][C][C][C][C][Ring1][=Branch1] | c15nc2cnccn2c13.Oc1ccc(Br)cc15.C14CCCCC1.N34 |
CHEMBL1364412 | O=C1CCCc2c1nc(-c1ccco1)n2O | [O][=C][C][C][C][C][=C][Ring1][=Branch1][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][#Branch2][O] | O=C1CCCc2c1nc3n2O.c13ccco1 |
CHEMBL4941674 | CC(C)[C@H](NS(=O)(=O)CC1CCCC1)c1nccn1C | [C][C][Branch1][C][C][C@H1][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][C][=N][C][=C][N][Ring1][Branch1][C] | c14nccn1C.CC(C)C24.S3(=O)(=O)C5.C15CCCC1.N23 |
CHEMBL4941675 | CCc1nsc(NCc2cc3n(n2)CCC3)n1 | [C][C][C][=N][S][C][Branch1][P][N][C][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][Ring1][=Branch1][=N][Ring1][#C] | c17cc2n(n1)CCC2.c16nsc5n1.CC6.N45.C47 |
CHEMBL1364413 | CC(C)N(C(=O)COC(=O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccc(C(C)(C)C)cc1)C(C)C | [C][C][Branch1][C][C][N][Branch2][Ring2][=C][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C@@H1][C][C][Branch1][C][O][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][Branch1][C][C][C] | S7(=O)(=O)c1ccc9cc1.C18CC(O)CN17.C3(=O)C4.C9(C)(C)C.CC5C.N356.C28=O.C6(C)C.O24 |
CHEMBL1364414 | Cc1cc(C)n(N=C(S)NC2CCCCC2)c(=O)c1C#N | [C][C][C][=C][Branch1][C][C][N][Branch1][#C][N][=C][Branch1][C][S][N][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring2][Ring1][C][C][#N] | Cc1cc(C)n(N=C(S)N3)c(=O)c1C#N.C13CCCCC1 |
CHEMBL1364416 | O=C(c1ccccc1)c1c(O)nc2cccc3c2c1-c1ccccc1C3=O | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | c15c(O)nc2cccc3c2c1-c1ccccc1C3=O.c14ccccc1.O=C45 |
CHEMBL1364417 | CCN(CCNC(=O)c1ccc(CSc2nc3cc[nH]cc-3n2)cc1)c1ccccc1 | [C][C][N][Branch2][Ring1][P][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][S][C][N][=C][C][=C][NH1][C][=C][Ring1][=Branch1][N][=Ring1][=Branch2][C][=C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1] | c1%12nc2cc[nH]cc-2n1.c1%10ccc%11cc1.c19ccccc1.N569.C6C7.C4%10=O.CC5.N47.C8%11.S8%12 |
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