ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4938005 | O=C(NC[C@H]1CCCO1)/C(=C\c1cccc(Oc2ccccc2)c1)NC(=O)c1ccc(Cl)cc1 | [O][=C][Branch1][#Branch2][N][C][C@H1][C][C][C][O][Ring1][Branch1][/C][=Branch2][Ring1][Branch1][=C][\C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | C=9c1cccc5c1.c18ccc(Cl)cc1.O=C3C=9N4.c16ccccc1.C1%10CCCO1.C48=O.N37.C7%10.O56 |
CHEMBL4938006 | COCC(NC(=O)NCCc1ccc2[nH]ccc2c1)C1CCCO1 | [C][O][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][C][C][O][Ring1][Branch1] | c19ccc2[nH]ccc2c1.C18CCCO1.C5C68.C34=O.C7C9.CO5.N36.N47 |
CHEMBL4938008 | Cc1ccc(N2CN(CC(=O)Nc3ccc(F)cc3F)S(=O)(=O)c3cccnc32)cc1 | [C][C][=C][C][=C][Branch2][Ring2][O][N][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C] | N16CN5S(=O)(=O)c2cccnc21.c17ccc(F)cc1F.Cc1ccc6cc1.C5C4=O.N47 |
CHEMBL4938009 | O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1 | [O][=C][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][N][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c14ccc2[nH]c(=O)[nH]c2c1.c15ccc6cc1.c16ccccc1.O=C3C5.N34 |
CHEMBL4938010 | C#CCCOC(=O)c1cnc(CCC)s1 | [C][#C][C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Ring2][C][C][C][S][Ring1][Branch2] | c14cnc5s1.C#CCC3.C24=O.C5CC.O23 |
CHEMBL4938011 | O=C(O)c1ccc2nc(-c3ccc(Oc4ccccc4)cc3)c(-c3ccc(Oc4ccccc4)cc3)nc2c1 | [O][=C][Branch1][C][O][C][=C][C][=C][N][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][=N][C][Ring2][Ring1][S][=C][Ring2][Ring2][R... | c19ccc2nc%10c%11nc2c1.c1%10ccc5cc1.c1%11ccc7cc1.c16ccccc1.c18ccccc1.O=C9O.O56.O78 |
CHEMBL4938012 | O=C(C1CCC1)N1CC[C@@]2(CCCN(CC3CCCCC3)C2=O)C1 | [O][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][C][C][C@@][Branch2][Ring1][Ring2][C][C][C][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=N][=O][C][Ring2][Ring1][C] | N14CCC2(CCCN6C2=O)C1.C17CCCCC1.C15CCC1.O=C45.C67 |
CHEMBL4938013 | CC(N)C(=O)NC(C)C(=O)NCCc1ccccc1 | [C][C][Branch1][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccc1.CC(N)C2=O.C4(C)C3=O.C5C6.N24.N35 |
CHEMBL4938014 | Cc1cc(=O)nc2n(CCCN3C(=O)NC(C)(C)C3=O)ccn12 | [C][C][=C][C][=Branch1][C][=O][N][=C][N][Branch2][Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=O][C][=C][N][Ring2][Ring1][=Branch1][Ring1][P] | Cc1cc(=O)nc2n4ccn12.N15C(=O)NC(C)(C)C1=O.C4CC5 |
CHEMBL1368782 | Cc1cccc(C)c1Nc1sc(C(=O)c2ccccc2)c(N)c1C(=O)Nc1ccc(F)cc1 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][S][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][N][C][=Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1cccc(C)c15.c14sc7c(N)c19.c16ccc(F)cc1.c18ccccc1.C78=O.C39=O.N45.N36 |
CHEMBL1368911 | Cc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][=Branch1][C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][=Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O] | c16ccc2c(c1)OCCO2.c18ccc(=O)n7n1.Cc1ccc8cc1.C7C5=O.N56 |
CHEMBL1368913 | O=C(Oc1ccc2c(c1)C1C=CCC1C(C(=O)O)N2)c1ccc(Cl)cc1Cl | [O][=C][Branch2][Ring1][=C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][C][Ring1][Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c14ccc2c(c1)C1C=CCC1C5N2.c16ccc(Cl)cc1Cl.O=C36.C5(=O)O.O34 |
CHEMBL4938088 | COc1cc(CC(=O)N(C)CCN(C)C2CC2)ccc1O | [C][O][C][=C][C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][C][C][C][C][C][Ring1][Ring1][=C][C][=C][Ring2][Ring1][C][O] | c14cc8ccc1O.C8C3=O.N35C.C5C6.N67C.C17CC1.CO4 |
CHEMBL4938089 | Cc1cc(C)cc(-n2nc(C)cc2NC(=O)C(=O)Nc2ccccc2)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2] | Cc1cc7cc(C)c1.n17nc(C)cc15.c16ccccc1.C3(=O)C4=O.N35.N46 |
CHEMBL4938090 | CCN(CC(=O)c1ccco1)C1CCCCC1 | [C][C][N][Branch1][=N][C][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1] | C14CCCCC1.c15ccco1.C3C5=O.N234.CC2 |
CHEMBL1368914 | Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)Nc1ccc(N2CCOCC2)c(Cl)c1 | [C][C][N][=C][S][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][=N] | Cc1nc2scc(C)n2c(=O)c1S3(=O)=O.c14ccc5c(Cl)c1.N15CCOCC1.N34 |
CHEMBL1370176 | Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccco2)Cc2ccc(F)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][S] | Cc1ccc(S9(=O)=O)cc1.c1%11ccc(F)cc1.c1%10ccco1.C5C3=O.C6C4=O.N368.N59.N47.C7%10.C8%11 |
CHEMBL1370177 | COc1ccc(C(=O)NCc2cc(C)nc3ccccc23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c18cc(C)nc2ccccc12.c15ccc7cc1.C47=O.CO5.N46.C68 |
CHEMBL1370178 | COc1ccc2c(c1)C(c1ccccc1)NC(=O)C2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Ring1][=C] | c13ccc2c(c1)C(c1ccccc1)NC(=O)C2.CO3 |
CHEMBL4938143 | O=S(=O)(C[C@H]1CC2(CCC2)CO1)NCc1nccn1C(F)F | [O][=S][=Branch1][C][=O][Branch1][S][C][C@H1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][O][Ring1][Branch2][N][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F] | C16CC2(CCC2)CO1.c17nccn15.O=S4(=O)C6.C5(F)F.N34.C37 |
CHEMBL4938144 | CC(=O)c1ccc(F)c(CCCn2ccnc2)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][O][C][C][C][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][#C] | c13ccc(F)c5c1.n14ccnc1.C5CC4.CC3=O |
CHEMBL4938145 | O=C(Nc1ccc2oc(-c3cccc4ccccc34)nc2c1)c1cccc2c(Br)cccc12 | [O][=C][Branch2][Ring1][S][N][C][=C][C][=C][O][C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][C][Ring1][#C][=C][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][O][Ring1][#Branch1] | c17cccc2c(Br)cccc12.c16ccc2oc8nc2c1.c18cccc2ccccc12.O=C57.N56 |
CHEMBL1370179 | CCOc1ccc(-n2c(=O)c3sccc3n(CC(=O)NC3CCCCC3)c2=O)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=O][C][=C][Ring2][Ring1][O] | n19c(=O)c2sccc2n8c1=O.c16ccc9cc1.C17CCCCC1.C8C4=O.CC5.O56.N47 |
CHEMBL1370180 | O=C(CSc1nnc(Cc2ccccc2)o1)c1ccc2c(c1)OCO2 | [O][=C][Branch2][Ring1][Branch1][C][S][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c14ccc2c(c1)OCO2.c17nnc5o1.c16ccccc1.O=C4C3.S37.C56 |
CHEMBL1370248 | CCN1CCN(C(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)CC1 | [C][C][N][C][C][N][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][S][N][=C][Ring1][=Branch2][Ring1][Branch1][C][Ring2][Ring1][C][C][C][Ring2][Ring1][#Branch2] | S7(=O)(=O)c1cccc2nsnc12.N16CCN5CC1.C18CCCN7C1.C58=O.CC6 |
CHEMBL1370249 | COc1ccc(NC(=O)c2cc(S(=O)(=O)NCCC3=CCCCC3)ccc2F)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][F][C][=C][Ring2][Ring1][N] | c19cc(S7(=O)=O)ccc1F.C6CC1=CCCCC1.c15ccc8cc1.C49=O.CO5.N48.N67 |
CHEMBL4938207 | CCC1(CC)CN(Cc2ccc(O)c(OC)c2)CC[S@@+]1[O-] | [C][C][C][Branch1][Ring1][C][C][C][N][Branch1][P][C][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][C][S@@+1][Ring2][Ring1][C][O-1] | C156CN4CC[S+]1[O-].c17ccc(O)c3c1.CC5.C6C.C47.O3C |
CHEMBL4938208 | O=S(=O)(c1cncc(F)c1)N(Cc1ccccc1)c1ccncc1 | [O][=S][=Branch1][C][=O][Branch1][N][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | O=S3(=O)c1cncc(F)c1.c15ccccc1.c14ccncc1.N234.C25 |
CHEMBL4938209 | O=C(N[C@@H]1CN(Cc2ccncc2F)C[C@H]1CO)c1cccnc1 | [O][=C][Branch2][Ring1][#Branch1][N][C@@H1][C][N][Branch1][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][F][C][C@H1][Ring1][=N][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1] | C15CN4CC17.c18ccncc1F.c16cccnc1.O=C36.N35.C48.C7O |
CHEMBL4938211 | O=C(Cc1cccc(F)c1F)N1C[C@@H]2CC[C@@H](C2)C1 | [O][=C][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][N][C][C@@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Branch2] | c14cccc(F)c1F.N13CC2CCC(C2)C1.O=C3C4 |
CHEMBL4938212 | CCOc1ncccc1CNC(=O)c1cccnc1O | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O] | c14ncccc17.c16cccnc1O.C26=O.CC3.O34.C57.N25 |
CHEMBL1370250 | Cc1cc(C)c(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c(C)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][Branch1][C][C][=C][Ring2][Ring1][#Branch2] | Cc1cc(C)c5c(C)c1.c16ccc7cc1.c17ccccc1.N5C(=S)N4.C46=O |
CHEMBL1371682 | CCN=C(S)NNC(=O)c1nn(C)c(C)c1Cl | [C][C][N][=C][Branch1][C][S][N][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][Cl] | CCN=C(S)NNC2=O.c12nn(C)c(C)c1Cl |
CHEMBL1371683 | Nc1cc(Cl)nnc1Cl | [N][C][=C][C][Branch1][C][Cl][=N][N][=C][Ring1][#Branch1][Cl] | Nc1cc(Cl)nnc1Cl |
CHEMBL1371684 | Cc1ccc(CSc2nc(O)c3c(n2)CCC3)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][S][C][=N][C][Branch1][C][O][=C][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c16nc(O)c2c(n1)CCC2.Cc1ccc5cc1.C45.S46 |
CHEMBL1371685 | COc1ccc(NCCC#N)cc1 | [C][O][C][=C][C][=C][Branch1][=Branch1][N][C][C][C][#N][C][=C][Ring1][O] | c12ccc4cc1.C3CC#N.CO2.N34 |
CHEMBL1371686 | COCCNC(=O)C1(CC(C)C)C=CCN1C(=O)OC | [C][O][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][C][N][Ring1][=Branch2][C][=Branch1][C][=O][O][C] | C178C=CCN14.C8C(C)C.C5C6.C37=O.C24=O.CO5.N36.O2C |
CHEMBL1371687 | O=C1C(Cl)=C(N2CCN(c3ccccc3)CC2)C(=O)N1c1cccc(C(F)(F)F)c1 | [O][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | O=C1C(Cl)=C(N2CCN4CC2)C(=O)N16.c16cccc5c1.c14ccccc1.C5(F)(F)F |
CHEMBL1371689 | O=C(COC(=O)c1cccnc1Cl)c1ccccc1 | [O][=C][Branch1][S][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cccnc1Cl.c14ccccc1.O=C4C3.C25=O.O23 |
CHEMBL1371690 | COc1ccc2nc(O)c(COC(=O)c3cccs3)cc2c1 | [C][O][C][=C][C][=C][N][=C][Branch1][C][O][C][Branch1][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c16ccc2nc(O)c8cc2c1.c17cccs1.C47=O.CO6.C58.O45 |
CHEMBL4938327 | O=C(c1nn[nH]c1-c1ccccc1)N1CCCOCC1 | [O][=C][Branch1][S][C][N][=N][NH1][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][O][C][C][Ring1][#Branch1] | N12CCCOCC1.c13nn[nH]c14.c14ccccc1.O=C23 |
CHEMBL1371701 | Oc1ccc(COC2CCN(Cc3ccccc3)C2)c2cccnc12 | [O][C][=C][C][=C][Branch2][Ring1][Branch1][C][O][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][=C][C][=C][N][=C][Ring2][Ring1][Branch2][Ring1][=Branch1] | Oc1ccc7c2cccnc12.C15CCN6C1.c18ccccc1.C47.O45.C68 |
CHEMBL1364547 | Cc1c(NC(=O)/C(C#N)=C/c2c(Oc3ccccc3)nc3ccccn3c2=O)c(=O)n(-c2ccccc2)n1C | [C][C][=C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][/C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][P][=O][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring2][Branch... | C=8c1c5nc2ccccn2c1=O.Cc1c7c(=O)n9n1C.C4(=O)C=8C#N.c16ccccc1.c19ccccc1.N47.O56 |
CHEMBL1364548 | CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)Nc1cc(Cl)cc(Cl)c1)n2C | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch2][Ring1][N][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][N][Ring2][Ring1][#Branch1][C] | S8(=O)(=O)c1ccc2c(c1)nc%10n2C.c19cc(Cl)cc(Cl)c1.C%10CC3=O.C5C4=O.N678.CC6.C7C.O35.N49 |
CHEMBL1364549 | CCOC(=O)C1CCc2sc(N)c(C#N)c21 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][S][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C][=Ring1][Branch2][Ring1][O] | C3(=O)C1CCc2sc(N)c(C#N)c21.CC4.O34 |
CHEMBL1364550 | C=CCCCCCCCC(=O)OC | [C][=C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C] | C=CCCCCCCCC1=O.O1C |
CHEMBL1364551 | Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1 | [C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1] | Cc1cc6nnc15.c16ccccc1.N14CCOCC1.C3C4.N35 |
CHEMBL1364552 | O=C(CSc1nc(-c2ccccc2)c2ccccc2n1)Nc1ccc(F)cc1 | [O][=C][Branch2][Ring1][O][C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][S][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16nc7c2ccccc2n1.c15ccc(F)cc1.c17ccccc1.O=C3C4.S46.N35 |
CHEMBL1364553 | CC(O)CNc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCCCC3 | [C][C][Branch1][C][O][C][N][C][=N][C][S][C][=C][Branch2][Ring1][Branch1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring2][Ring1][Ring1] | c15nc2sc3c(c2c(=O)n16)CCCCC3.c17ccccc1.CC(O)C4.C6C7.N45 |
CHEMBL1366000 | COc1ccccc1NC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCCCC3)c2c1=O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=N][C][S][C][Branch1][C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Ring1][#C][C][Ring2][Ring1][Ring1][=O] | n18cnc2sc(C)c(S6(=O)=O)c2c1=O.c15ccccc17.N16CCCCC1.C4(=O)C8.CO5.N47 |
CHEMBL3989578 | O=C1[N-]C(=O)C(Cc2ccc3c(c2)CC[C@H](Cc2ccccc2)O3)S1 | [O][=C][N-1][C][=Branch1][C][=O][C][Branch2][Ring1][=N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=C][S][Ring2][Ring1][Branch2] | c16ccc2c(c1)CCC5O2.O=C1[N-]C(=O)C4S1.c17ccccc1.C46.C57 |
CHEMBL4938381 | CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)CCc1cscn1)C2 | [C][C][Branch1][C][C][C@H1][C][C][C@][Ring1][=Branch1][Branch1][C][C][C@H1][Branch1][#C][O][C][=Branch1][C][=O][C][C][C][=C][S][C][=N][Ring1][Branch1][C][Ring1][P] | CC1(C)C2CCC1(C)C4C2.C3(=O)CC5.c15cscn1.O34 |
CHEMBL4938382 | O=C(NC1C2CCc3ccccc3C21)N1CCOC(Cn2cccn2)C1 | [O][=C][Branch2][Ring1][Ring1][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][Ring1][O][N][C][C][O][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][N] | C16C2CCc3ccccc3C12.N15CCOC8C1.n17cccn1.O=C45.N46.C78 |
CHEMBL4938383 | CN(C)C(=O)Oc1ccc(OCC#N)cc1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Branch1][O][C][C][#N][C][=C][Ring1][#Branch2] | c15ccc6cc1.CN3C.C23=O.C4C#N.O25.O46 |
CHEMBL4938384 | CC(Nc1ncc(C(F)(F)F)cc1Cl)C1CCCO1 | [C][C][Branch2][Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][C][C][C][O][Ring1][Branch1] | c13ncc5cc1Cl.C14CCCO1.C5(F)(F)F.CC24.N23 |
CHEMBL1366121 | O=C1c2ccccc2C(=O)N1CSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][S][C][=N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=N][Ring2][Ring1][Branch1] | c17nnc2c3ccccc3n4c2n1.O=C1c2ccccc2C(=O)N15.c16ccccc1.C5S7.C4C6 |
CHEMBL1366122 | COC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)o3)nc2c1Br | [C][O][C][=Branch1][C][=O][C][=N][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][O][C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1][=N][C][Ring1][S][=C][Ring2][Ring1][Ring1][Br] | c15nn2c6cc7nc2c1Br.c17ccc(Br)o1.C6(F)(F)F.C45=O.CO4 |
CHEMBL1366123 | Cc1ccc(C)c(N2C(=O)C3C4C=CC(CC4)C3C2=O)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Ring1][Branch2][C][Ring1][N][=O][=C][Ring2][Ring1][Ring2] | N15C(=O)C2C3C=CC(CC3)C2C1=O.Cc1ccc(C)c5c1 |
CHEMBL1366124 | O=C(CN(C(=O)c1csnn1)c1cccc(C(F)(F)F)c1)NCc1ccc(F)cc1 | [O][=C][Branch2][Ring2][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16cccc8c1.c19ccc(F)cc1.c17csnn1.O=C2C4.C8(F)(F)F.N346.C37=O.N25.C59 |
CHEMBL4938449 | OCCc1cnn(Cc2csc(C3CCCCC3)n2)c1 | [O][C][C][C][C][=N][N][Branch2][Ring1][Ring1][C][C][=C][S][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=N][Ring1][O][C][=Ring1][P] | c16cnn4c1.c15csc7n1.C17CCCCC1.OCC6.C45 |
CHEMBL4938450 | CCn1cc(NC(=O)[C@@]2(C)CC2(Cl)Cl)cn1 | [C][C][N][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][Ring1][Ring2][Branch1][C][Cl][Cl][C][=N][Ring1][=C] | n16cc4cn1.C15(C)CC1(Cl)Cl.C35=O.CC6.N34 |
CHEMBL4938451 | Cc1cccc(-n2ncc3c(N4CCN([C@@H](c5ccccc5)c5ccc(Cl)cc5)CC4)ncnc32)c1 | [C][C][=C][C][=C][C][Branch2][Branch1][Branch1][N][N][=C][C][=C][Branch2][Ring2][Ring1][N][C][C][N][Branch2][Ring1][#Branch1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2][N][=C][N][=C][Ring2][Ring1][#Branch2][Ring2][Ring... | n1%10ncc2c7ncnc21.Cc1cccc%10c1.N17CCN6CC1.c19ccc(Cl)cc1.c18ccccc1.C689 |
CHEMBL1366125 | O=C(CN1CCCCC1)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] | [O][=C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][N][C][C][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N+1][=Branch1][C][=O][O-1] | c16ccc7cc1[N+](=O)[O-].N13CCCCC1.O=C2C3.C7(F)(F)F.C4C5.N24.N56 |
CHEMBL1366126 | O=C(NC(Cc1ccccc1)C(=O)O)/C(=C\c1ccco1)NC(=O)c1ccco1 | [O][=C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][/C][=Branch1][=Branch2][=C][\C][=C][C][=C][O][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | O=C2C=6N3.C4(C7)C(=O)O.c17ccccc1.C=6c1ccco1.c15ccco1.C35=O.N24 |
CHEMBL1366127 | Cc1cc(N2CCOCC2)cc(C)[n+]1[O-] | [C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][Branch1][C][C][=N+1][Ring1][=N][O-1] | Cc1cc3cc(C)[n+]1[O-].N13CCOCC1 |
CHEMBL1367445 | COc1ccc(N(Cc2cc3ccccc3nc2O)S(C)(=O)=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][N][Branch1][P][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][O][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][#Branch1] | c18cc2ccccc2nc1O.c14ccc7cc1.S6(C)(=O)=O.N567.CO4.C58 |
CHEMBL4938527 | COc1cn(CC(=O)NCc2cccnc2)c(CO)cc1=O | [C][O][C][=C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][Ring1][C][O][=C][C][Ring2][Ring1][Ring1][=O] | c14cn6c7cc1=O.c18cccnc1.C6C3=O.CO4.N35.C58.C7O |
CHEMBL4938528 | O=S(=O)(C1CC1)N1CCC[C@H]1Cn1cc(C2CC2)nn1 | [O][=S][=Branch1][C][=O][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=N][Ring1][Branch2] | O=S3(=O)C1CC1.N13CCCC15.n14cc6nn1.C16CC1.C45 |
CHEMBL4938529 | COc1cc2c(cc1OC)[C@H](c1ccccc1Cl)N(C(=O)COCc1ccccc1)CC2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Branch1][S][C][=Branch1][C][=O][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][N] | c16cc2c(cc17)C(c1ccccc1Cl)N3CC2.c18ccccc1.C3(=O)C4.CO6.O7C.O45.C58 |
CHEMBL1367572 | COc1ccc(-c2[nH]ncc2/C=C(/C#N)C(=O)NC2CCCCCC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][NH1][N][=C][C][=Ring1][Branch1][/C][=C][Branch1][Ring1][/C][#N][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2] | c14ccc7cc1.c17[nH]ncc1C=6.C15CCCCCC1.C=6(C#N)C3=O.CO4.N35 |
CHEMBL1367573 | CCOCCCNCc1ccc(Cl)cc1 | [C][C][O][C][C][C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16ccc(Cl)cc1.C3CC4.CC2.O23.N45.C56 |
CHEMBL1367574 | Cc1ccc(Cl)cc1N1CCN(C2CCCCC2NS(=O)(=O)c2ccccc2)CC1 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][N][Branch2][Ring1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1] | S3(=O)(=O)c1ccccc1.Cc1ccc(Cl)cc14.N14CCN5CC1.C15CCCCC16.N36 |
CHEMBL1367575 | NS(=O)(=O)c1ccc(CCN=C(NS(=O)(=O)c2cccs2)c2ccccc2)cc1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][C][C][N][=C][Branch1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2] | C4CN=C(N3)c1ccccc1.NS(=O)(=O)c1ccc4cc1.S3(=O)(=O)c1cccs1 |
CHEMBL4938574 | CCc1nc(CCn2cncn2)n(CC(F)(F)F)n1 | [C][C][C][N][=C][Branch1][#Branch2][C][C][N][C][=N][C][=N][Ring1][Branch1][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][N][=Ring1][P] | c15nc6n4n1.n13cncn1.C4C(F)(F)F.C6C3.CC5 |
CHEMBL4938575 | COc1cc(CN(C(=O)c2ccc(-n3cccn3)cc2)[C@H]2CCCCNC2=O)ccc1OCCc1ccccn1 | [C][O][C][=C][C][Branch2][Ring2][Branch1][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][C@H1][C][C][C][C][N][C][Ring1][#Branch1][=O][=C][C][=C][Ring2][Ring1][=N][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c17cc%13ccc18.C1%10CCCCNC1=O.c1%11ccc5cc1.c1%12ccccn1.n15cccn1.N49%10.C4%11=O.C6C%12.CO7.C9%13.O68 |
CHEMBL4938576 | Cc1cccc(-c2noc(CS(=O)(=O)C(C)C(=O)NC3CCCC(C)C3C)n2)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][=N][O][C][Branch2][Ring1][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=N][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][N] | C6S(=O)(=O)C(C)C4=O.C15CCCC(C)C1C.Cc1cccc7c1.c17noc6n1.N45 |
CHEMBL4938577 | Cc1cc([C@@H]2CCCCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)no1 | [C][C][=C][C][Branch2][Ring1][P][C@@H1][C][C][C][C][C][N][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][O][Ring2][Ring1][=Branch2] | S4(=O)(=O)c1ccc2c(c1)OCCO2.C15CCCCCN14.Cc1cc5no1 |
CHEMBL4938578 | CCCCOC(=O)N1CCC[C@@]2(CCC(=O)N(Cc3ccncc3)C2)C1 | [C][C][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@@][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][=C][C][Ring2][Ring1][Ring1] | N15CCCC2(CCC(=O)N7C2)C1.c18ccncc1.CCCC6.C45=O.O46.C78 |
CHEMBL4938579 | CC(C)c1cc(CNC(=O)c2cnc(-c3cccs3)nc2)no1 | [C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][=C][Ring1][O][=N][O][Ring2][Ring1][Ring2] | c16cnc9nc1.c17cc8no1.c19cccs1.CC7C.C46=O.C58.N45 |
CHEMBL4938580 | O=C(CN(CCO)Cc1ccsc1)Nc1ccnn1C1CCCC1 | [O][=C][Branch1][S][C][N][Branch1][Ring2][C][C][O][C][C][C][=C][S][C][=Ring1][Branch1][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1] | c16ccnn18.c17ccsc1.C18CCCC1.O=C2C3.N345.C4CO.C57.N26 |
CHEMBL4938581 | CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(N2CCCCC2)nc1 | [C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][N][=C][Ring1][N] | c18ccc6nc1.N13CCCC17.N16CCCCC1.CC3=O.C47=O.N45.C58 |
CHEMBL4938582 | COc1cc(-c2nccn2CCc2nc3c(s2)CCC3)cc2c1OCO2 | [C][O][C][=C][C][Branch2][Ring1][Branch2][C][=N][C][=C][N][Ring1][Branch1][C][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch1][O][C][O][Ring1][Branch1] | c14cc7cc2c1OCO2.c16nc2c(s1)CCC2.c17nccn15.C5C6.CO4 |
CHEMBL4938583 | Cc1nc(N2CCOCC2)sc1Cc1ccccc1F | [C][C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][S][C][=Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | Cc1nc3sc14.c15ccccc1F.N13CCOCC1.C45 |
CHEMBL4938584 | CCNC(=O)N1CCc2nc(N3CCCCC3)nc(Oc3cccc(F)c3)c2C1 | [C][C][N][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][Branch2] | N15CCc2nc9nc6c2C1.c17cccc(F)c1.N19CCCCC1.C45=O.CC8.N48.O67 |
CHEMBL1367576 | CCCc1cc(C(=O)Nc2cc(C)nn2-c2ccccc2)no1 | [C][C][C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring2][Ring1][Ring2] | c14cc(C)nn17.c16cc5no1.c17ccccc1.CCC6.C35=O.N34 |
CHEMBL1367577 | Cc1cccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2=O)c1C | [C][C][=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][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][C][Ring2][Ring1][#Branch1][=O][=C][Ring2][Ring1][=C][C] | c17ccc(S6(=O)=O)cc1.Cc1cccc9c1C.N19CC8CC1=O.N16CCCCC1.C58=O.N57 |
CHEMBL1369325 | O=C(Nc1ccc(NC(=O)C2CC2)nc1)c1cccnc1 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][=C][Ring1][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | c16ccc5nc1.c18cccnc1.O=C38.C47=O.C17CC1.N36.N45 |
CHEMBL4938642 | Cn1c(C2CC2)nc2cc(N[C@H]3CCCOC3)ccc21 | [C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][Branch1][#Branch2][N][C@H1][C][C][C][O][C][Ring1][=Branch1][=C][C][=C][Ring1][=N][Ring2][Ring1][Ring1] | Cn1c6nc2cc4ccc21.C15CCCOC1.C16CC1.N45 |
CHEMBL4938643 | Cc1ccnc(NC(=O)CCC2CCCCC2)n1 | [C][C][=C][C][=N][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][=N][Ring1][P] | Cc1ccnc4n1.C15CCCCC1.C3(=O)CC5.N34 |
CHEMBL1369326 | Cc1cccc(C)c1NC1=NC(=S)N(c2ccc(C(=O)O)cc2)C12CCCCC2 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=N][C][=Branch1][C][=S][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][Ring1][#C][C][C][C][C][C][Ring1][=Branch1] | N3C1=NC(=S)N4C12CCCCC2.Cc1cccc(C)c13.c14ccc5cc1.C5(=O)O |
CHEMBL1369327 | CC(C)c1ccc(NC(=O)C(c2ccccc2)N2CCN(C(=O)c3ccco3)CC2)cc1 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][=N] | c19ccc7cc1.N16CCN5CC1.c1%10ccccc1.C4(=O)C6%10.c18ccco1.CC9C.C58=O.N47 |
CHEMBL1369328 | Cc1ccc(P(=O)(CSC(=N)N)c2ccc(C)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][P][=Branch1][C][=O][Branch1][Branch2][C][S][C][=Branch1][C][=N][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | Cc1ccc(P(=O)(CSC(=N)N)c2ccc(C)cc2)cc1 |
CHEMBL1369457 | N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)O | [N][#C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][C][S][C][C][=Branch1][C][=O][O] | N#Cc1c6cc5nc14.c16ccccc1.c15ccccc1.C3C(=O)O.S34 |
CHEMBL4938700 | CCOc1cc(C(F)(F)F)cc(N)n1 | [C][C][O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][C][N][=N][Ring1][O] | c13cc4cc(N)n1.C4(F)(F)F.CC2.O23 |
CHEMBL4938701 | O=C(CN1CCOCC1)Nc1n[nH]c(Cc2cccc(F)c2)n1 | [O][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][=N][NH1][C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring1][=N] | c17cccc(F)c1.N14CCOCC1.c15n[nH]c6n1.O=C3C4.N35.C67 |
CHEMBL4938702 | Cc1cc(N2CC(C)OC(C)C2)nc(C(C)N2CC(C)OC(C)C2)n1 | [C][C][=C][C][Branch1][#C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][=N][C][Branch2][Ring1][Ring1][C][Branch1][C][C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][=N][Ring2][Ring1][Branch2] | Cc1cc4nc5n1.N14CC(C)OC(C)C1.N13CC(C)OC(C)C1.C35C |
CHEMBL4938703 | COCCN(CC(=O)N(Cc1ccc(C)cc1)C1CCN(C(=O)Cc2ccc(OC)cc2)CC1)S(=O)(=O)c1ccccc1 | [C][O][C][C][N][Branch2][Ring2][P][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Rin... | S%12(=O)(=O)c1ccccc1.c14ccc(C)cc1.C1%13CCN6CC1.c15ccc8cc1.C%10C3=O.C6(=O)C5.C7C9.N9%10%12.N3%11%13.CO7.C%114.O8C |
CHEMBL4938704 | COCC(=O)NC1C2CCCN(c3cc(C(C)(C)C)nc(C(C)C)n3)C2C1(C)C | [C][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][N][Branch2][Ring1][#Branch2][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][=N][C][Ring2][Ring1][Ring1][C][Ring2][Ring1][Branch1][Branch1][C][C][C] | C17C2CCCN6C2C1(C)C.c16cc8nc9n1.C5C4=O.C8(C)(C)C.C9(C)C.CO5.N47 |
CHEMBL4938705 | Cc1cc(NC(=O)c2ccc(-c3ccccc3)cc2)n(C)n1 | [C][C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][N][Branch1][C][C][N][=Ring2][Ring1][Branch1] | Cc1cc5n(C)n1.c16ccc7cc1.c17ccccc1.C46=O.N45 |
CHEMBL1369458 | CCC(CO)(C(=O)OC1CC2CCC(C1)N2C)c1ccccc1 | [C][C][C][Branch1][Ring1][C][O][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C14CC2CCC(C1)N2C.CCC5(CO)C3=O.c15ccccc1.O34 |
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