ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4945455 | COc1ccccc1N1CCN(C(=O)c2ccc(C#CC3(O)CCCCC3)cc2)CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][#C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C][C][C][Ring2][Ring1][#Branch1] | c17ccc(C#CC2(O)CCCCC2)cc1.c15ccccc16.N16CCN4CC1.C47=O.CO5 |
CHEMBL1306593 | COC(=O)C1C(=O)CC(C)(O)C(C(=O)OC)C1/C=C/c1ccccc1 | [C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][O][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=N][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1] | C14C(=O)CC(C)(O)C5C1C=6.C=6c1ccccc1.C24=O.C35=O.CO2.O3C |
CHEMBL518986 | O=c1c(-c2ccc(O)cc2)c(CSC2=NCCS2)oc2cc(O)cc(O)c12 | [O][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Branch1][#Branch2][C][S][C][=N][C][C][S][Ring1][Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][#Branch2][Ring1][Branch2] | O=c1c5c4oc2cc(O)cc(O)c12.c15ccc(O)cc1.S3C1=NCCS1.C34 |
CHEMBL1308122 | CCC(C(=O)Nc1nc(C)c(C)s1)c1ccccc1 | [C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13nc(C)c(C)s1.CCC4C2=O.c14ccccc1.N23 |
CHEMBL519712 | CC(C)c1cc2c(cc1O)[C@@]1(C)C(=O)CCC(C)(C)[C@@H]1[C@H](O)C2=O | [C][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C@@][Branch1][C][C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C@H1][Branch1][C][O][C][Ring2][Ring1][C][=O] | c13cc2c(cc1O)C1(C)C(=O)CCC(C)(C)C1C(O)C2=O.CC3C |
CHEMBL1308123 | Cc1ccc(NC(=O)CN(C)Cc2c(O)ccc3ccccc23)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2] | c18c(O)ccc2ccccc12.Cc1ccc7cc1.C4(=O)C5.N56C.N47.C68 |
CHEMBL1308124 | O=C(CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NCCc1ccccc1 | [O][=C][Branch2][Ring1][#C][C][C][C][C][C][N][C][=Branch1][C][=S][NH1][C][=C][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][Ring1][O][=O][O][C][O][Ring1][=Branch2][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | n16c(=S)[nH]c2cc3c(cc2c1=O)OCO3.O=C4CCCCC6.c17ccccc1.C5C7.N45 |
CHEMBL4945461 | CCn1cncc1S(=O)(=O)N(C)c1cccc(C(C)C)c1 | [C][C][N][C][=N][C][=C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2] | n14cncc1S2(=O)=O.c13cccc5c1.N23C.C5(C)C.CC4 |
CHEMBL4945462 | Cc1cc(C)c(C(=O)N2CCC(OCC3CCCC3)CC2)[nH]1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][O][C][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][=N][NH1][Ring2][Ring1][Branch1] | Cc1cc(C)c7[nH]1.N14CCC6CC1.C18CCCC1.C47=O.O56.C58 |
CHEMBL1309506 | COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)NCc2ccco2)cc1OC | [C][O][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][O][O][C] | c19cc%12c4cc1%10.c1%13cccs1.c15ccco1.C8C7=O.C6%13=O.C34=O.CO9.N6%12.O38.N7%11.C%115.O%10C |
CHEMBL1309508 | CN=C(S)NNC(=O)c1sccc1OCc1ccccc1 | [C][N][=C][Branch1][C][S][N][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CN=C(S)NNC4=O.c14sccc13.c15ccccc1.O23.C25 |
CHEMBL1309509 | Cc1cc(C(=O)CN2CCCC2)c(C)n1-c1ccc(Cl)cc1 | [C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][C][N][C][C][C][C][Ring1][Branch1][=C][Branch1][C][C][N][Ring1][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cc1cc4c(C)n15.c15ccc(Cl)cc1.N13CCCC1.C4(=O)C3 |
CHEMBL4935959 | CC1CC(NCC(c2ccco2)N2CCCC2)CN1C1CC1 | [C][C][C][C][Branch2][Ring1][Ring2][N][C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][C][Ring1][Branch1][C][N][Ring2][Ring1][C][C][C][C][Ring1][Ring1] | CC1CC5CN16.c17ccco1.N14CCCC1.C3C47.C16CC1.N35 |
CHEMBL4935960 | Cc1cc(C)n(C(=O)COc2ccc(-c3ccccc3)cc2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][N][=Ring2][Ring1][=Branch1] | Cc1cc(C)n(C(=O)C4)n1.c15ccc6cc1.c16ccccc1.O45 |
CHEMBL4935961 | CC[C@@H](COC)NC(=O)c1cc(-c2ccc(C3CCCCC3)cc2)on1 | [C][C][C@@H1][Branch1][Ring2][C][O][C][N][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][N][O][N][=Ring1][P] | c18ccc9cc1.c17cc8on1.C19CCCCC1.CCC6C5.C47=O.O5C.N46 |
CHEMBL4935962 | CC(C)(C)c1ccc(Cn2cnc3c2c(=O)n(CC2CC2)c(=O)n3-c2ccccc2)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Branch1][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][N] | n14cnc2c1c(=O)n5c(=O)n29.c17ccc8cc1.c19ccccc1.CC7(C)C.C16CC1.C48.C56 |
CHEMBL1309510 | O=C(CSc1ccc(-c2cccnc2)nn1)Nc1ccccc1 | [O][=C][Branch2][Ring1][Branch1][C][S][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=N][Ring1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccc7nn1.c17cccnc1.c15ccccc1.O=C3C4.S46.N35 |
CHEMBL1309511 | O=C(Nc1ccc(N2CCCC2=O)cc1)c1cncc(Br)c1 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c14ccc6cc1.c15cncc(Br)c1.N16CCCC1=O.O=C35.N34 |
CHEMBL1309512 | COc1ccc2c(-c3ccccc3)cc(SCC(N)=O)nc2c1 | [C][O][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][=N][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c14ccc2c7cc6nc2c1.c17ccccc1.C5C(N)=O.CO4.S56 |
CHEMBL1310326 | Cc1cccc(-c2nc(CNC(=O)c3ccco3)cs2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=N][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][S][Ring1][=C][=C][Ring2][Ring1][Ring2] | Cc1cccc8c1.c18nc7cs1.c16ccco1.C46=O.C57.N45 |
CHEMBL1310327 | COc1ccccc1NC(=O)NNC(=O)c1ccc2ccccc2c1O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O] | c16ccc2ccccc2c1O.c14ccccc15.C3(=O)NNC6=O.CO4.N35 |
CHEMBL4941775 | O=S1(=O)C[C@H](NC2CC2)[C@@H](S(=O)(=O)c2ccccc2)C1 | [O][=S][=Branch1][C][=O][C][C@H1][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C@@H1][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | O=S1(=O)CC3C(S(=O)(=O)c2ccccc2)C1.C14CC1.N34 |
CHEMBL4941776 | O=C(Cc1ccccc1)N[C@H]1CCN(c2nc3ccccc3n2C2CCCC2)C1 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][C][C][N][Branch2][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][Ring1] | c15nc2ccccc2n18.c17ccccc1.C16CCN5C1.C18CCCC1.O=C4C7.N46 |
CHEMBL4941778 | CNC(=O)[C@@H]1CN(C(=O)CCc2cc(OC)no2)C[C@H]1c1nc(C)no1 | [C][N][C][=Branch1][C][=O][C@@H1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][Ring1][O][C][=N][O][Ring1][#Branch1][C][C@H1][Ring1][S][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1] | C16CN4CC18.c17cc5no1.c18nc(C)no1.C4(=O)CC7.C36=O.CN3.O5C |
CHEMBL4941779 | CC[C@@H](c1cc(C)ccn1)n1cc(-c2ccc(OC)nc2)nn1 | [C][C][C@@H1][Branch1][N][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1][N][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2][N][=N][Ring1][=N] | c15cc(C)ccn1.c16ccc3nc1.n14cc6nn1.CCC45.O3C |
CHEMBL4941780 | CN(C1(C#N)CCC1)S(=O)(=O)c1cc(F)ccc1OCC1CC1 | [C][N][Branch1][O][C][Branch1][Ring1][C][#N][C][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][C][C][C][Ring1][Ring1] | S5(=O)(=O)c1cc(F)ccc13.C14(C#N)CCC1.CN45.C16CC1.O23.C26 |
CHEMBL4941781 | CN1CCN(CC(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4ccc(cc4)CCC(=O)N(CCCO)CC(=O)N[C@H]3C2)C1=O | [C][N][C][C][N][Branch2][Branch1][N][C][C][=Branch1][C][=O][N][C][C][C@@H1][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][O][C][C][=Branch1][C][=O][N][C@H1][Ring2][Ring1][=C][C][Ring2][Ring2... | N15CCC2OCc3cccc(c3)Oc3ccc(cc3)CCC(=O)N7CC(=O)NC2C1.CN1CCN6C1=O.C6C5=O.C7CCO |
CHEMBL4941782 | COCC(=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2n1Cc1ccccc1F | [C][O][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c17nc2ccccc2n16.c19ccccc1F.c18ccccc1.C4C3=O.C57C8.CO4.N35.C69 |
CHEMBL1230172 | CN(C)c1c(Oc2cc(Cl)cc(C#N)c2)cc(CC(=O)N2CCc3ccccc3C2)[nH]c1=O | [C][N][Branch1][C][C][C][=C][Branch1][P][O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2][C][=C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][NH1][C][Ring2][Ring1][=N][=O] | N14CCc2ccccc2C1.c17c5cc8[nH]c1=O.c16cc(Cl)cc(C#N)c1.C8C4=O.CN7C.O56 |
CHEMBL1310526 | O=C(O)C1=C[C@H](c2cccs2)C[C@H](OCCCCO)O1 | [O][=C][Branch1][C][O][C][=C][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C@H1][Branch1][#Branch1][O][C][C][C][C][O][O][Ring1][P] | O=C(O)C1=CC5CC4O1.c15cccs1.C3CCCO.O34 |
CHEMBL1310527 | c1ccc(CC2CCN(C3=Nc4cccc5cccc3c45)CC2)cc1 | [C][=C][C][=C][Branch2][Ring1][S][C][C][C][C][N][Branch2][Ring1][Ring1][C][=N][C][=C][C][=C][C][=C][C][=C][C][Ring1][O][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2] | C16CCN(C2=Nc3cccc4cccc2c34)CC1.c1ccc7cc1.C67 |
CHEMBL1306598 | Cc1ccc(CNC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)cc1 | [C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch2][Ring1][Ring1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=Ring1][=N][N][C][C][C][Ring1][=N][C][=C][Ring2][Ring1][O] | c17sc2nc3c(c9c2c1N)CCC3.Cc1ccc8cc1.C9(F)(F)F.C57=O.C68.N56 |
CHEMBL4941855 | Cc1cccc(NC(=O)C(=O)NCCn2ccnc2C)n1 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=N][Ring2][Ring1][Ring2] | Cc1cccc6n1.n17ccnc1C.C3(=O)C4=O.C5C7.N36.N45 |
CHEMBL4941856 | COc1ccc(-c2cnn3c(C)cc(C)nc23)cc1S(=O)(=O)Nc1cccc(Cl)c1C | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][=N][N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][C][=Ring1][O][Ring1][Branch2][C][=C][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C] | c14ccc7cc1S5(=O)=O.c17cnn2c(C)cc(C)nc12.c16cccc(Cl)c1C.CO4.N56 |
CHEMBL4941857 | Cc1nn(-c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)c2c1C(=O)CC(C)(C)C2 | [C][C][=N][N][Branch2][Ring2][Ring2][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2... | Cc1nn9c2c1C(=O)CC(C)(C)C2.c19ccc6cc1.N15CCC7CC1.c18ccccc1.C56=O.C78 |
CHEMBL4941858 | COc1cccc(CN2CCn3nc(C(=O)Nc4ccc5c(c4)CCC5)cc3C2=O)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][N][C][C][N][N][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=C][Ring1][P][C][Ring2][Ring1][Branch1][=O][=C][Ring2][Ring1][=N] | N1%10CCn2nc9cc2C1=O.c18ccc2c(c1)CCC2.c17cccc%11c1.C69=O.CO7.C%10%11.N68 |
CHEMBL1306601 | Cc1ccccc1-n1ncc2c1CC(C)(C)CC2NC(=O)CN1CCCC1=O | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][C][=C][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][C][C][C][Ring1][Branch1][=O] | n15ncc2c1CC(C)(C)CC2N3.Cc1ccccc15.N14CCCC1=O.C3(=O)C4 |
CHEMBL1306602 | CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccsc1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Ring1][=N][C][C][=C][S][C][=Ring1][Branch1] | C3(=O)C1=C(c2ccccc2)NC(=O)NC15.c15ccsc1.CC4.O34 |
CHEMBL4941926 | CCO[C@H]1COC[C@@H]1NC(=O)c1cnc(N)s1 | [C][C][O][C@H1][C][O][C][C@@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][N][S][Ring1][=Branch1] | C14COCC15.c16cnc(N)s1.C26=O.CC3.O34.N25 |
CHEMBL4941927 | O=C(c1ccccc1)N1CC[C@H](c2nnc(-c3ccncc3)o2)C1 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@H1][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][O][Ring1][O][C][Ring1][S] | c15ccccc1.N14CCC6C1.c16nnc7o1.c17ccncc1.O=C45 |
CHEMBL525474 | Cc1nn(CC(C)C)c2sc(C(=O)N3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)cc12 | [C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][S][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring1][P][=C][C][Ring2][Ring1][#C][=Ring2][Ring1][Branch2] | S6(=O)(=O)c1ccc(C#N)cc1.Cc1nn8c2sc7cc12.N15CCN6CC1.C8C(C)C.C57=O |
CHEMBL1208191 | CC(C)C(C)(C)C(C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)O)C4C[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@H]3CC[C@]12C | [C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][... | C18CCC2C3CC5C4CC6C7CC4(C)C3CCC12C.CC(C)C(C)(C)C(C)CCC8C.O5S(=O)(=O)O.O6S(=O)(=O)O.O7S(=O)(=O)O |
CHEMBL1084239 | O=S(=O)(NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)N1CCCCC1 | [O][=S][=Branch1][C][=O][Branch2][Branch1][Ring2][N][C][C@@H1][C][C][C][C@@][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][C][F][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][O][C][C@@H1][Ring2][Ring1][#Branch2][Ring2][Ring1][=Branch1][N... | C15CCCC2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OCC12.O=S(=O)(N4)N1CCCCC1.C45 |
CHEMBL4941976 | CC(C)CN(C(=O)c1cncc(Br)c1)C(C)C | [C][C][Branch1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Branch1][C][C][C] | c15cncc(Br)c1.CC(C)C3.N234.C25=O.C4(C)C |
CHEMBL4941977 | CC(C)(C#N)C(=O)Nc1ccc(-c2nc3ccccc3s2)cn1 | [C][C][Branch1][C][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=N][Ring1][#C] | c16nc2ccccc2s1.CC(C)(C#N)C4=O.c15ccc6cn1.N45 |
CHEMBL4941978 | CN(Cc1cccnc1)C[C@H]1CCCN(c2ncnc3nc[nH]c23)C1 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C@H1][C][C][C][N][Branch1][=C][C][=N][C][=N][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][Ring1][#C] | c16ncnc2nc[nH]c12.C17CCCN6C1.c18cccnc1.CN45.C48.C57 |
CHEMBL4941979 | CCN(CC)CCOc1ccc(Cl)cc1Cl | [C][C][N][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c13ccc(Cl)cc1Cl.N456.C6C2.CC4.C5C.O23 |
CHEMBL4941980 | Cc1cc(Cl)c2oc(C(=O)N(Cc3ccccn3)C[C@@H]3CCC(=O)N3)c(C)c2c1 | [C][C][=C][C][Branch1][C][Cl][=C][O][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][=C][Branch1][C][C][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][N] | Cc1cc(Cl)c2oc7c(C)c2c1.c19ccccn1.C18CCC(=O)N1.C47=O.N456.C59.C68 |
CHEMBL4941981 | Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2C[C@H](O)COc1ccccc1 | [C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][Ring1][Branch2][N][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][N][Ring1][N][C][C@H1][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cn1c(=O)[nH]c(=O)c2c1nc5n26.N15CCCCCC1.c14ccccc1.C6C(O)C3.O34 |
CHEMBL4941982 | Cn1cc(C(=O)N2CC[C@H](Oc3ccc(-c4noc(C5CC5)n4)cc3)C2)cn1 | [C][N][C][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][#Branch2][O][C][=C][C][=C][Branch1][#C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][=C][Ring1][=C][C][Ring2][Ring1][Ring2][C][=N][Ring2][Ring1][O] | c18ccc%11cc1.Cn1cc9cn1.N16CCC7C1.c1%11noc%10n1.C69=O.C1%10CC1.O78 |
CHEMBL4941983 | CCOC(=O)CCNC(=O)N1CCCCCCN(C)C(=O)CC1 | [C][C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Ring1][=N] | N14CCCCCCN(C)C(=O)CC1.C2(=O)CC6.C34=O.CC5.O25.N36 |
CHEMBL1310507 | CNC(=S)N(Cc1ccco1)Cc1cc2cc(OC)ccc2nc1O | [C][N][C][=Branch1][C][=S][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][N][=C][Ring1][N][O] | c17cc2cc3ccc2nc1O.CNC(=S)N45.c16ccco1.C46.C57.O3C |
CHEMBL1310508 | COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)Cc2ccccc2OC)c(O)c1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][/C][=C][/C][=Branch1][C][=O][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][=C][Ring2][Ring1][P] | c16ccc%11c(O)c1.c14ccccc17.C1%10CCCCC1.C%11(=O)C=%12.C=%12C3=O.C8C5=O.N389.CO6.N5%10.C94.O7C |
CHEMBL1310509 | Cc1cccc2c(C(=O)n3cccn3)cc(-c3ccccc3Cl)nc12 | [C][C][=C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=N][Ring1][Branch1][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2] | Cc1cccc2c4cc5nc12.C4(=O)n1cccn1.c15ccccc1Cl |
CHEMBL4942053 | Cc1nc(C(=O)NCCc2nc3ccccc3[nH]2)c(C)s1 | [C][C][=N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Branch1][C][C][S][Ring2][Ring1][Ring2] | c17nc2ccccc2[nH]1.Cc1nc6c(C)s1.C46=O.C5C7.N45 |
CHEMBL4942054 | CC(C)(C)c1noc(CNS(=O)(=O)N2CCCC2)n1 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][O][C][Branch1][P][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=N][Ring1][#C] | N3S(=O)(=O)N1CCCC1.c14noc5n1.CC4(C)C.C35 |
CHEMBL4942055 | Cc1ccc(CN(Cc2ccc(F)cc2)C(=O)CN(CCN2CCOCC2)C(=O)Cc2ccccc2)o1 | [C][C][=C][C][=C][Branch2][Ring2][S][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring2][Ring2] | c1%12ccc(F)cc1.Cc1ccc%11o1.N1%10CCOCC1.c14ccccc1.C3(=O)C8.C5(=O)C4.N367.N589.C9C%10.C6%11.C7%12 |
CHEMBL4942056 | O=S(=O)(Nc1ccc(F)cc1)c1ccc2c(c1)-c1oncc1CO2 | [O][=S][=Branch1][C][=O][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][N][=C][C][=Ring1][Branch1][C][O][Ring1][#Branch2] | O=S3(=O)c1ccc2c(c1)-c1oncc1CO2.c14ccc(F)cc1.N34 |
CHEMBL1310518 | COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN1CCOCC1 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1] | c18cc4c5cc17.N16CCOCC1.C3(=O)C6.C28=O.CO2.O4C.O5C.N37 |
CHEMBL1310519 | O=C(O)CSc1nccn1-c1cccc(Cl)c1 | [O][=C][Branch1][C][O][C][S][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c13cccc(Cl)c1.c14nccn13.O=C(O)C2.S24 |
CHEMBL1310520 | Cc1cccc(NC(=O)c2ccc3nc(O)c(O)nc3c2)n1 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][C][O][C][Branch1][C][O][=N][C][Ring1][Branch2][=C][Ring1][N][=N][Ring2][Ring1][Branch1] | c16ccc2nc(O)c(O)nc2c1.Cc1cccc5n1.C46=O.N45 |
CHEMBL3353864 | CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2C2CCCCC2)no1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][=N][O][Ring2][Ring1][Ring1] | c17cc4no1.C16CCCN15.C15CCCCC1.CC7(C)C.C36=O.N34 |
CHEMBL1231160 | NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O | [N][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C@@H1][C][C@@H1][Branch2][Ring1][#C][N][C][=C][C][=C][Branch1][#C][N][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][=C][N][=C][Ring1][S][Ring2][Ring1][Ring1][C][C@@H1][Ring2][Ring1][Branch2][O] | n19ccc2c7ncnc21.N7C1CCc2ccccc21.C18CC9CC1O.NS(=O)(=O)O6.C68 |
CHEMBL1310744 | Cc1cc(C)cc(-n2c(C)cc(/C=C3\C(=N)N4N=C(CC(C)C)SC4=NC3=O)c2C)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][#Branch2][N][C][Branch1][C][C][=C][C][Branch2][Ring1][O][/C][=C][\C][=Branch1][C][=N][N][N][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][S][C][Ring1][=Branch2][=N][C][Ring1][=C][=O][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=C] | C1=5C(=N)N2N=C(CC(C)C)SC2=NC1=O.n16c(C)cc(C=5)c1C.Cc1cc6cc(C)c1 |
CHEMBL1310745 | CC1CC(C)(C)N=C(S)N1CCCC(=O)Nc1ccc(Br)cc1 | [C][C][C][C][Branch1][C][C][Branch1][C][C][N][=C][Branch1][C][S][N][Ring1][=Branch2][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | CC1CC(C)(C)N=C(S)N13.c14ccc(Br)cc1.C3CCC2=O.N24 |
CHEMBL4942178 | N#Cc1ccccc1OCCOCc1ncc[nH]1 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][C][C][=N][C][=C][NH1][Ring1][Branch1] | N#Cc1ccccc15.c16ncc[nH]1.C2C3.O25.O34.C46 |
CHEMBL4942179 | CCCN1C(=O)N[C@@H](Cc2ncnn2-c2ccc3nc(C)sc3c2)C1=O | [C][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][=Branch2][C][C][=N][C][=N][N][Ring1][Branch1][C][=C][C][=C][N][=C][Branch1][C][C][S][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring2][Ring1][=Branch1][=O] | c17ccc2nc(C)sc2c1.N14C(=O)NC5C1=O.c16ncnn17.CCC4.C56 |
CHEMBL4942180 | CC1CN(C(=O)CN(C)c2cnccn2)CC(C)O1 | [C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][C] | CC1CN3CC(C)O1.c15cnccn1.C3(=O)C4.N45C |
CHEMBL4942181 | CCc1nc2cc(C(=O)NC[C@H]3CCS(=O)(=O)C3)cc(NC(=O)c3ccccc3OC)c2n1C | [C][C][C][=N][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring2][Ring1][N][N][Ring2][Ring1][#C][C] | c1%11nc2cc9cc8c2n1C.C1%12CCS(=O)(=O)C1.c1%10ccccc16.C49=O.C5%10=O.CC%11.N47.C7%12.N58.O6C |
CHEMBL4942182 | CCS(=O)(=O)CC(C)NC1CC(NC(=O)OC(C)(C)C)C1(C)C | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][N][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][Branch1][C][C][C] | CCS(=O)(=O)CC5C.C16CC7C1(C)C.C4(C)(C)C.C23=O.N56.N37.O24 |
CHEMBL4942183 | Cc1noc(C)c1CNc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][N][C][C][C][C][Ring1][Branch1] | c15cc(S4(=O)=O)ccc16.Cc1noc(C)c17.N14CCOCC1.N16CCCC1.C37.N35 |
CHEMBL4942185 | O=C1c2ccccc2C(=O)N1c1cc(C(F)(F)F)cc(N2C(=O)c3ccccc3C2=O)c1Cl | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][Branch1][Cl] | O=C1c2ccccc2C(=O)N15.N16C(=O)c2ccccc2C1=O.c15cc4cc6c1Cl.C4(F)(F)F |
CHEMBL4942186 | Cc1cc(NC(=O)CCN2CC(Cc3ccccc3)C2)no1 | [C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][N][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=N][O][Ring2][Ring1][Branch1] | Cc1cc6no1.c18ccccc1.C4(=O)CC5.N15CC7C1.N46.C78 |
CHEMBL4942187 | CN1CCN(C(=O)CCNC(=O)N2CCC[C@H]2c2ccc(F)c(F)c2)CC1 | [C][N][C][C][N][Branch2][Ring1][P][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring2][Ring1][#Branch2] | c17ccc(F)c(F)c1.CN1CCN3CC1.N15CCCC17.C3(=O)CC6.C45=O.N46 |
CHEMBL4942188 | CN1[C@@H](CCC(=O)NCc2ccc(F)cc2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1nc2ccccc2n1C | [C][N][C@@H1][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C@@H1][C@H1][Ring2][Ring1][Branch1][C][C][N][Ring1][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C] | CN1C6CNC(=O)C2C1CCN25.c17nc2ccccc2n1C.c18ccc(F)cc1.C6CC3=O.N34.C48.C57 |
CHEMBL1306612 | COc1cc(S(=O)(=O)n2nc(C)cc2C)ccc1Cl | [C][O][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][S][Cl] | c13cc(S(=O)(=O)n2nc(C)cc2C)ccc1Cl.CO3 |
CHEMBL1306741 | CCC(C)NC(=O)C1(C)CCC(=O)N1CCc1ccc(OC)c(OC)c1 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | C16(C)CCC(=O)N17.c18ccc3c4c1.CCC5C.C26=O.C7C8.N25.O3C.O4C |
CHEMBL4942256 | COC(=O)C[C@@H](c1cccnc1)c1cc2c(cc1O)OCO2 | [C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C][O][Ring1][Branch2] | c15cc2c(cc1O)OCO2.C3(=O)CC45.c14cccnc1.CO3 |
CHEMBL4942257 | Cc1csc2c(NCCN3CCc4ccccc4C3=O)ncnc12 | [C][C][=C][S][C][=C][Branch2][Ring1][Ring1][N][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][=C][N][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2] | N17CCc2ccccc2C1=O.Cc1csc2c6ncnc12.C5C7.N56 |
CHEMBL4942258 | COc1ccc(S(=O)(=O)N2CCN(C(=O)N(C)C)[C@@H]2c2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2] | c15ccc(S6(=O)=O)cc1.N16CCN3C17.c17ccccc1.C34=O.N4(C)C.CO5 |
CHEMBL1306743 | O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccc(F)cc1F | [O][=C][Branch2][Ring1][#C][C][N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][S][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | S5(=O)(=O)c1ccc(Cl)cc1.c16ccc(F)cc1F.N14CCN5CC1.O=C3C4.N36 |
CHEMBL1306744 | Cc1nc(Cl)c(Cl)n1CCOc1ccccc1 | [C][C][=N][C][Branch1][C][Cl][=C][Branch1][C][Cl][N][Ring1][#Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nc(Cl)c(Cl)n14.c13ccccc1.C4C2.O23 |
CHEMBL1306745 | O=C(CSc1nc2ccc[nH]c-2n1)c1ccc2c(c1)OCO2 | [O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][NH1][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c15nc2ccc[nH]c-2n1.c14ccc2c(c1)OCO2.O=C4C3.S35 |
CHEMBL1306746 | O=C(Cc1ccccc1)N1CCC(O)(c2cccnc2)CC1 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N] | N13CCC5(O)CC1.c14ccccc1.c15cccnc1.O=C3C4 |
CHEMBL1368033 | CC(C)Cn1c(CCNC(=O)c2ccco2)nc2ccccc21 | [C][C][Branch1][C][C][C][N][C][Branch1][#C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | n16c7nc2ccccc21.c15ccco1.CC(C)C6.C7C4.C35=O.N34 |
CHEMBL1368035 | O=C(Nc1ccccc1)NC1(C(=O)N2CCN(c3ncccn3)CC2)CCCCC1 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][C][C][C][C][Ring2][Ring1][Ring2] | C17%10CCCCC1.N16CCN8CC1.c19ccccc1.c18ncccn1.O=C45.C6%10=O.N49.N57 |
CHEMBL4942385 | Cc1cc(N2CCC(C(=O)Nc3ncccn3)CC2)c2ccccc2n1 | [C][C][=C][C][Branch2][Ring1][Branch2][N][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][#C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2] | Cc1cc6c2ccccc2n1.N16CCC7CC1.c15ncccn1.C47=O.N45 |
CHEMBL4942386 | CC(c1ccccc1F)N1CCCC(NC(=O)c2c(C3CCC3)cnn2C)C1=O | [C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][=N][N][Ring1][=Branch2][C][C][Ring2][Ring1][Ring1][=O] | N17CCCC5C1=O.c18ccccc1F.c16c9cnn1C.C19CCC1.CC78.C46=O.N45 |
CHEMBL1368037 | CCOc1ccccc1NC(=O)N1CCc2c(sc3c2CCCC3)C1c1ccccc1 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][N][S][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | N15CCc2c(sc3c2CCCC3)C1c1ccccc1.c17ccccc18.C45=O.CC6.O67.N48 |
CHEMBL1369824 | CCNc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(Cc3cccc(OC)c3)c2n1 | [C][C][N][C][=N][C][=C][N][=C][Branch1][P][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring2][Ring1][#Branch2][=N][Ring2][Ring1][=C] | c17ncc2nc%10c(=O)n8c2n1.c1%10cn(C)c2ccccc12.c19cccc5c1.CC6.N67.C89.O5C |
CHEMBL4942442 | Cc1csc(C(C)(C)NC(=O)NCCC2=CCOCC2)n1 | [C][C][=C][S][C][Branch2][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] | C6CC1=CCOCC1.Cc1csc7n1.C57(C)C.C34=O.N35.N46 |
CHEMBL4942443 | CCc1ncncc1C(=O)N1CCN(C2CCC2)C[C@H](C)C1 | [C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][C@H1][Branch1][C][C][C][Ring1][N] | N13CCN4CC(C)C1.c16ncncc15.C14CCC1.C35=O.CC6 |
CHEMBL1369826 | COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2nccs2)ccc1OC(C)=O | [C][O][C][=C][C][Branch2][Ring1][=C][/C][=C][Branch1][=C][\N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][C][=C][Ring2][Ring1][=Branch2][O][C][Branch1][C][C][=O] | c16cc(C=%10)ccc17.C=%10(N4)C5=O.c19ccccc1.c18nccs1.C49=O.C3(C)=O.CO6.N58.O37 |
CHEMBL1369827 | CCC(C)(C(=O)Nc1ccc2c(c1)OCCO2)N(C(C)=O)c1ccc(C(N)=O)cc1 | [C][C][C][Branch1][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | c16ccc2c(c1)OCCO2.CCC5(C)C3=O.c17ccc8cc1.N457.C4(C)=O.C8(N)=O.N36 |
CHEMBL1369828 | CCN(CC)S(=O)(=O)c1cc(Br)ccc1OC | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C] | S5(=O)(=O)c1cc(Br)ccc12.N345.CC3.C4C.O2C |
CHEMBL1369837 | COc1ccc2c(c1)CCc1c(C(=O)Nc3c(C)nn(Cc4ccccc4)c3C)noc1-2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=N][C][=N][O][C][=Ring2][Ring1][=Branch1][Ring2][Ring1][O] | c16ccc2c(c1)CCc1c8noc1-2.c17c(C)nn9c1C.c1%10ccccc1.C58=O.CO6.N57.C9%10 |
CHEMBL1369838 | COc1ccc(CNC(=O)c2c(-c3cc(Cl)c(OC)c(Cl)c3)noc2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][C][=Branch1][C][=O][C][C][Branch2][Ring1][Ring1][C][=C][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][#Branch2][=N][O][C][=Ring1][#C][C][C][=C][Ring2][Ring1][#Branch2] | c1%10cc(Cl)c6c(Cl)c1.c15ccc9cc1.c18c%10noc1C.C48=O.CO5.C79.N47.O6C |
CHEMBL1370965 | Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)CC1 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][N][Branch2][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][O][C][C][Ring2][Ring1][#Branch1] | S4(=O)(=O)c1ccc2c(c1)NC(=O)C(C)C(=O)N2.Cc1ccc(Cl)cc15.N15CCN4CC1 |
CHEMBL4942518 | c1cc(CN[C@H]2CCc3ncnn3C2)c2[nH]ccc2c1 | [C][=C][C][Branch1][S][C][N][C@H1][C][C][C][=N][C][=N][N][Ring1][Branch1][C][Ring1][=Branch2][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring2][Ring1][Ring2] | c1cc6c2[nH]ccc2c1.C15CCc2ncnn2C1.C46.N45 |
CHEMBL4942519 | CCC(NS(=O)(=O)c1cccc2c1nnn2C)[C@H]1C[C@H](O)C1 | [C][C][C][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][N][Ring1][Branch1][C][C@H1][C][C@H1][Branch1][C][O][C][Ring1][Branch1] | S4(=O)(=O)c1cccc2c1nnn2C.C15CC(O)C1.CCC35.N34 |
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