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  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
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    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    23601
    EJS    		 1 C25 H25 F N8 O5 InChI=1S/C25H25FN8O5/c1-1
    2-21(24(36)30-15-4-6-18-1
    4(7-15)9-28-33-18)22(32-2
    5(37)29-12)13-3-5-17(26)1
    6(8-13)23(35)27-10-20-31-
    19(11-38-2)34-39-20/h3-9,
    12,21-22H,10-11H2,1-2H3,(
    H,27,35)(H,28,33)(H,30,36
    )(H2,29,32,37)/t12-,21+,2
    2-/m0/s1;
    XBLIMSJQQFDWSD-QDWRYXNXSA-N    		 COCc1noc(CNC(=O)c2cc(ccc2F)[C@@H]3NC(=O)
    N[C@@H](C)[C@H]3C(=O)Nc4ccc5n[nH]cc5c4)n
    1; O=C(C1C(NC(=O)NC1c3cc(C(NCc2onc(n2)CO
    C)=O)c(F)cc3)C)Nc4ccc5c(c4)cnn5; COCc1no
    c(CNC(=O)c2cc(ccc2F)[CH]3NC(=O)N[CH](C)[
    CH]3C(=O)Nc4ccc5n[nH]cc5c4)n1; CC1C(C(NC
    (=O)N1)c2ccc(c(c2)C(=O)NCc3nc(no3)COC)F)
    C(=O)Nc4ccc5c(c4)c[nH]n5; C[C@H]1[C@H]([
    C@@H](NC(=O)N1)c2ccc(c(c2)C(=O)NCc3nc(no
    3)COC)F)C(=O)Nc4ccc5c(c4)c[nH]n5    		 (4R,5R,6S)-4-[4-fluoro-3-({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}carbamoyl)phenyl]-N-(2H-indazol-5-yl)-6-methyl-2-oxohexahydropyrimidine-5-carboxamide
    23602
    EJT
    DB03634
    ZINC000058649998    		 2 C27 H41 N5 O14 InChI=1S/C27H41N5O14/c28-
    32-31-10-13-7-14(24(41)29
    -3-1-5-43-26-22(39)20(37)
    18(35)16(11-33)45-26)9-15
    (8-13)25(42)30-4-2-6-44-2
    7-23(40)21(38)19(36)17(12
    -34)46-27/h7-9,16-23,26-2
    7,33-40H,1-6,10-12H2,(H,2
    9,41)(H,30,42)/t16-,17-,1
    8-,19-,20+,21+,22+,23+,26
    +,27+/m1/s1;
    GKRIMQPDERYOML-LHMXEDMUSA-N    		 c1c(cc(cc1C(=O)NCCCO[C@@H]2[C@H]([C@H]([
    C@@H]([C@H](O2)CO)O)O)O)C(=O)NCCCO[C@@H]
    3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CN
    =[N+]=[N-]; OC[CH]1O[CH](OCCCNC(=O)c2cc(
    CN=[N+]=[N-])cc(c2)C(=O)NCCCO[CH]3O[CH](
    CO)[CH](O)[CH](O)[CH]3O)[CH](O)[CH](O)[C
    H]1O; OC[C@H]1O[C@H](OCCCNC(=O)c2cc(CN=[
    N+]=[N-])cc(c2)C(=O)NCCCO[C@H]3O[C@H](CO
    )[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@@
    H](O)[C@@H]1O; O=C(NCCCOC1OC(CO)C(O)C(O)
    C1O)c2cc(cc(c2)C/N=[N+]=[N-])C(=O)NCCCOC
    3OC(C(O)C(O)C3O)CO; c1c(cc(cc1C(=O)NCCCO
    C2C(C(C(C(O2)CO)O)O)O)C(=O)NCCCOC3C(C(C(
    C(O3)CO)O)O)O)CN=[N+]=[N-]    		 1,3-DI(N-PROPYLOXY-A-MANNOPYRANOSYL)-CARBOMYL 5-METHYAZIDO-BENZENE
    23603
    EJU    		 2 C23 H25 N5 O InChI=1S/C23H25N5O/c1-27(
    2)15-17-8-10-18(11-9-17)2
    0-12-13-22(28-16-25-26-23
    (20)28)24-14-19-6-4-5-7-2
    1(19)29-3/h4-13,16,24H,14
    -15H2,1-3H3;
    QKLHJAGJPBYRBR-UHFFFAOYSA-N    		 CN(C)Cc1ccc(cc1)c2ccc(n3c2nnc3)NCc4ccccc
    4OC; COc1ccccc1CNc2ccc(c3ccc(CN(C)C)cc3)
    c4nncn24    		 8-[4-[(dimethylamino)methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine
    23604
    EJV
    CHEMBL1161942
    ZINC000002166918    		 1 C14 H20 O2 InChI=1S/C14H20O2/c1-2-3-
    4-5-6-7-12-8-10-13(11-9-1
    2)14(15)16/h8-11H,2-7H2,1
    H3,(H,15,16);
    VSUKEWPHURLYTK-UHFFFAOYSA-N    		 CCCCCCCc1ccc(cc1)C(=O)O; c1cc(ccc1C(O)=O
    )CCCCCCC; CCCCCCCc1ccc(cc1)C(O)=O    		 4-heptylbenzoic acid
    23605
    EJW    		 3 C10 H11 N2 O InChI=1S/C10H10N2O/c11-7-
    9-6-10(12-13-9)8-4-2-1-3-
    5-8/h1-6H,7,11H2/p+1;
    AQZLTCXQTOKUAA-UHFFFAOYSA-O    		 c1ccc(cc1)c2cc(on2)C[NH3+]; [NH3+]Cc1onc
    (c1)c2ccccc2    		 (3-phenyl-1,2-oxazol-5-yl)methylazanium
    23606
    EJY
    CHEMBL4077039
    ZINC000005425467    		 2 C14 H11 N3 O2 InChI=1S/C14H11N3O2/c18-1
    7(19)11-6-7-12-13(9-11)16
    -14(15-12)8-10-4-2-1-3-5-
    10/h1-7,9H,8H2,(H,15,16);
    UMWIVOZCYNITGG-UHFFFAOYSA-N    		 c1ccc(cc1)Cc2[nH]c3ccc(cc3n2)[N+](=O)[O-
    ]; c1(cc2c(cc1)nc(n2)Cc3ccccc3)[N+](=O)[
    O-]; [O-][N+](=O)c1ccc2[nH]c(Cc3ccccc3)n
    c2c1    		 2-benzyl-5-nitro-1H-benzimidazole
    23607
    EJZ
    CHEMBL1614935
    ZINC000004261830    		 2 C5 H3 N3 O6 InChI=1S/C5H3N3O6/c9-3-2(
    8(13)14)1(4(10)11)6-5(12)
    7-3/h(H,10,11)(H2,6,7,9,1
    2);
    OPGJGRWULGFTOS-UHFFFAOYSA-N    		 C1(=C(NC(=O)NC1=O)C(=O)O)[N+](=O)[O-]; O
    =C1NC(C(=O)O)=C(C(=O)N1)[N+]([O-])=O; OC
    (=O)C1=C(C(=O)NC(=O)N1)[N+]([O-])=O    		 5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid;
    5 Nitroorotic Acid
    23608
    EK0
    CHEMBL1571228
    ZINC000004002478    		 1 C13 H13 Cl N2 InChI=1S/C13H13ClN2/c14-1
    0-7-5-9(6-8-10)13-11-3-1-
    2-4-12(11)15-16-13/h5-8H,
    1-4H2,(H,15,16);
    KVEOBXMMMLVLKY-UHFFFAOYSA-N    		 Clc1ccc(cc1)c2n[nH]c3CCCCc23; Clc3ccc(c1
    nnc2c1CCCC2)cc3; c1cc(ccc1c2c3c([nH]n2)C
    CCC3)Cl    		 3-(4-chlorophenyl)-4,5,6,7-tetrahydro-1H-indazole
    23609
    EK1
    CHEMBL2377530
    ZINC000096909580    		 1 C31 H31 N3 O4 InChI=1S/C31H31N3O4/c1-2-
    17-38-28-14-9-23(19-26(31
    (36)37)18-22-7-4-3-5-8-22
    )20-27(28)21-34-30(35)25-
    12-10-24(11-13-25)29-32-1
    5-6-16-33-29/h3-16,20,26H
    ,2,17-19,21H2,1H3,(H,34,3
    5)(H,36,37)/t26-/m1/s1;
    DEAVJKJURZRSJV-AREMUKBSSA-N    		 CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)C
    [C@@H](Cc4ccccc4)C(=O)O; CCCOc1ccc(cc1CN
    C(=O)c2ccc(cc2)c3ncccn3)CC(Cc4ccccc4)C(=
    O)O; CCCOc1ccc(C[C@@H](Cc2ccccc2)C(O)=O)
    cc1CNC(=O)c3ccc(cc3)c4ncccn4; CCCOc1ccc(
    C[CH](Cc2ccccc2)C(O)=O)cc1CNC(=O)c3ccc(c
    c3)c4ncccn4; O=C(O)C(Cc1ccccc1)Cc2cc(c(O
    CCC)cc2)CNC(=O)c4ccc(c3ncccn3)cc4    		 (2R)-2-benzyl-3-[4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino}methyl)phenyl]propanoic acid
    23610
    EK2
    ZINC000038446866    		 1 C18 H16 Cl2 N4 O2 InChI=1S/C18H16Cl2N4O2/c1
    9-13-5-11(6-14(20)8-13)15
    -10-22-23-17(15)12-7-16(2
    1-9-12)18(25)24-1-3-26-4-
    2-24/h5-10,21H,1-4H2,(H,2
    2,23);
    BLRDCIBLWJFEDC-UHFFFAOYSA-N    		 O=C(c3cc(c2c(c1cc(Cl)cc(Cl)c1)cnn2)cn3)N
    4CCOCC4; Clc1cc(Cl)cc(c1)c2cn[nH]c2c3c[n
    H]c(c3)C(=O)N4CCOCC4; c1c(cc(cc1Cl)Cl)c2
    cn[nH]c2c3cc([nH]c3)C(=O)N4CCOCC4    		 {4-[4-(3,5-dichlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl}(morpholin-4-yl)methanone
    23611
    EK3
    ZINC000071788644    		 1 C20 H21 F N4 InChI=1S/C20H21FN4/c21-16
    -8-6-14(7-9-16)20-18(13-2
    3-25-20)15-10-11-22-19(12
    -15)24-17-4-2-1-3-5-17/h6
    -13,17H,1-5H2,(H,22,24)(H
    ,23,25);
    JMLIPRNMUGOAAS-UHFFFAOYSA-N    		 Fc1ccc(cc1)c2n[nH]cc2c3ccnc(NC4CCCCC4)c3
    ; c1cc(ccc1c2c(c[nH]n2)c3ccnc(c3)NC4CCCC
    C4)F; Fc4ccc(c1nncc1c3ccnc(NC2CCCCC2)c3)
    cc4    		 N-cyclohexyl-4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridin-2-amine
    23612
    EK4
    ZINC000071788643    		 1 C23 H19 F3 N4 O2 InChI=1S/C23H19F3N4O2/c24
    -23(25,26)17-8-4-7-15(9-1
    7)18-12-28-30-21(18)16-10
    -19(27-11-16)22(32)29-20(
    13-31)14-5-2-1-3-6-14/h1-
    12,20,27,31H,13H2,(H,28,3
    0)(H,29,32)/t20-/m1/s1;
    ZSJWFEBPAQOKJC-HXUWFJFHSA-N    		 c1ccc(cc1)[C@@H](CO)NC(=O)c2cc(c[nH]2)c3
    c(cn[nH]3)c4cccc(c4)C(F)(F)F; FC(F)(F)c1
    cccc(c1)c4c(c3cc(C(=O)NC(c2ccccc2)CO)nc3
    )nnc4; OC[C@@H](NC(=O)c1[nH]cc(c1)c2[nH]
    ncc2c3cccc(c3)C(F)(F)F)c4ccccc4; c1ccc(c
    c1)C(CO)NC(=O)c2cc(c[nH]2)c3c(cn[nH]3)c4
    cccc(c4)C(F)(F)F; OC[CH](NC(=O)c1[nH]cc(
    c1)c2[nH]ncc2c3cccc(c3)C(F)(F)F)c4ccccc4    		 N-[(1S)-2-hydroxy-1-phenylethyl]-4-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}-1H-pyrrole-2-carboxamide
    23613
    EK5
    ZINC000071788648    		 1 C23 H19 Cl N4 O2 InChI=1S/C23H19ClN4O2/c24
    -18-3-1-2-15(9-18)19-13-2
    7-28-22(19)17-10-20(25-12
    -17)23(29)26-11-14-4-5-21
    -16(8-14)6-7-30-21/h1-5,8
    -10,12-13,25H,6-7,11H2,(H
    ,26,29)(H,27,28);
    IVRHNXDBTVKZAH-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)c2cn[nH]c2c3cc([nH]c3)C(=O
    )NCc4ccc5c(c4)CCO5; Clc1cccc(c1)c2cnnc2c
    3cc(nc3)C(=O)NCc5cc4c(OCC4)cc5; Clc1cccc
    (c1)c2cn[nH]c2c3c[nH]c(c3)C(=O)NCc4ccc5O
    CCc5c4    		 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H-pyrrole-2-carboxamide
    23614
    EK6
    ZINC000071788640    		 2 C27 H26 Cl2 F N5 O4 InChI=1S/C27H26Cl2FN5O4/c
    1-2-39-25(37)13-31-10-17-
    4-3-15(7-20(17)28)19-12-3
    3-35-26(19)18-9-23(32-11-
    18)27(38)34-24(14-36)16-5
    -6-22(30)21(29)8-16/h3-9,
    11-12,24,31-32,36H,2,10,1
    3-14H2,1H3,(H,33,35)(H,34
    ,38)/t24-/m1/s1;
    VVRLXUNPTACSJC-XMMPIXPASA-N    		 CCOC(=O)CNCc1ccc(cc1Cl)c2cn[nH]c2c3c[nH]
    c(c3)C(=O)N[CH](CO)c4ccc(F)c(Cl)c4; CCOC
    (=O)CNCc1ccc(cc1Cl)c2cn[nH]c2c3cc([nH]c3
    )C(=O)NC(CO)c4ccc(c(c4)Cl)F; CCOC(=O)CNC
    c1ccc(cc1Cl)c2cn[nH]c2c3cc([nH]c3)C(=O)N
    [C@H](CO)c4ccc(c(c4)Cl)F; CCOC(=O)CNCc1c
    cc(cc1Cl)c2cn[nH]c2c3c[nH]c(c3)C(=O)N[C@
    H](CO)c4ccc(F)c(Cl)c4; Fc1ccc(cc1Cl)C(NC
    (=O)c4cc(c3c(c2cc(Cl)c(cc2)CNCC(=O)OCC)c
    nn3)cn4)CO    		 ethyl N-{2-chloro-4-[5-(5-{[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl}-1H-pyrrol-3-yl)-1H-pyrazol-4-yl]benzyl}glycinate
    23615
    EK7
    ZINC000071788651    		 1 C19 H17 N5 O S InChI=1S/C19H17N5OS/c1-24
    (2)18-16-14(15(9-20)26-18
    )7-6-11-10-21-19(23-17(11
    )16)22-12-4-3-5-13(25)8-1
    2/h3-5,8,10,25H,6-7H2,1-2
    H3,(H,21,22,23);
    AGUVBYOGMNUYPF-UHFFFAOYSA-N    		 N#Cc3sc(c2c1nc(ncc1CCc23)Nc4cccc(O)c4)N(
    C)C; CN(C)c1c-2c(c(s1)C#N)CCc3c2nc(nc3)N
    c4cccc(c4)O; CN(C)c1sc(C#N)c2CCc3cnc(Nc4
    cccc(O)c4)nc3c12    		 9-(dimethylamino)-2-[(3-hydroxyphenyl)amino]-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile
    23616
    EK8
    CHEMBL3317858
    ZINC000098208833    		 1 C32 H38 N2 O4 InChI=1S/C32H38N2O4/c1-2-
    19-38-30-16-11-25(21-27(3
    2(36)37)20-24-9-5-3-6-10-
    24)22-28(30)23-33-31(35)2
    6-12-14-29(15-13-26)34-17
    -7-4-8-18-34/h3,5-6,9-16,
    22,27H,2,4,7-8,17-21,23H2
    ,1H3,(H,33,35)(H,36,37)/t
    27-/m1/s1;
    ISYAJDFASPMBOB-HHHXNRCGSA-N    		 CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)N3CCCCC3)C
    C(Cc4ccccc4)C(=O)O; CCCOc1ccc(cc1CNC(=O)
    c2ccc(cc2)N3CCCCC3)C[C@@H](Cc4ccccc4)C(=
    O)O; CCCOc1ccc(C[CH](Cc2ccccc2)C(O)=O)cc
    1CNC(=O)c3ccc(cc3)N4CCCCC4; CCCOc1ccc(C[
    C@@H](Cc2ccccc2)C(O)=O)cc1CNC(=O)c3ccc(c
    c3)N4CCCCC4; O=C(O)C(Cc1ccccc1)Cc2cc(c(O
    CCC)cc2)CNC(=O)c3ccc(cc3)N4CCCCC4    		 (2R)-2-benzyl-3-[3-({[4-(piperidin-1-yl)benzoyl]amino}methyl)-4-propoxyphenyl]propanoic acid
    23617
    EK9
    ZINC000071788637    		 1 C24 H22 N4 O2 InChI=1S/C24H22N4O2/c1-16
    -13-26-23(18-10-6-3-7-11-
    18)28-22(16)19-12-20(25-1
    4-19)24(30)27-21(15-29)17
    -8-4-2-5-9-17/h2-14,21,25
    ,29H,15H2,1H3,(H,27,30)/t
    21-/m1/s1;
    FNNBPGRLZUMRCC-OAQYLSRUSA-N    		 Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3c
    cccc3)c4ccccc4; Cc1cnc(nc1c2cc([nH]c2)C(
    =O)NC(CO)c3ccccc3)c4ccccc4; Cc1cnc(nc1c2
    c[nH]c(c2)C(=O)N[C@H](CO)c3ccccc3)c4cccc
    c4; Cc1cnc(nc1c2c[nH]c(c2)C(=O)N[CH](CO)
    c3ccccc3)c4ccccc4; O=C(c3cc(c1nc(ncc1C)c
    2ccccc2)cn3)NC(c4ccccc4)CO    		 N-[(1S)-2-hydroxy-1-phenylethyl]-4-(5-methyl-2-phenylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide
    23618
    EKA
    CHEMBL4778109    		 2 C8 H13 N O4 InChI=1S/C8H13NO4/c10-7(8
    (11)12)9(13)6-4-2-1-3-5-6
    /h6,13H,1-5H2,(H,11,12);
    HMDGECZILRJLEV-UHFFFAOYSA-N    		 ON(C1CCCCC1)C(=O)C(O)=O; C(C(N(C1CCCCC1)
    O)=O)(O)=O; C1CCC(CC1)N(C(=O)C(=O)O)O    		 [cyclohexyl(hydroxy)amino](oxo)acetic acid
    23619
    EKB
    CHEMBL485959
    ZINC000040423090    		 4 C18 H22 N4 O3 InChI=1S/C18H22N4O3/c1-5-
    13-12(17(19)22-18(20)21-1
    3)8-6-7-11-9-14(23-2)16(2
    5-4)15(10-11)24-3/h9-10H,
    5,7H2,1-4H3,(H4,19,20,21,
    22);
    VPNXKXUNASBBLU-UHFFFAOYSA-N    		 CCc1nc(N)nc(N)c1C#CCc2cc(OC)c(OC)c(OC)c2
    ; CCc1c(c(nc(n1)N)N)C#CCc2cc(c(c(c2)OC)O
    C)OC; n2c(c(C#CCc1cc(OC)c(OC)c(OC)c1)c(n
    c2N)N)CC    		 6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]pyrimidine-2,4-diamine
    23620
    EKD
    ZINC000011535759    		 4 C8 H13 N O3 InChI=1S/C8H13NO3/c10-7(8
    (11)12)9-6-4-2-1-3-5-6/h6
    H,1-5H2,(H,9,10)(H,11,12);
    JXKXKOUBASQQOF-UHFFFAOYSA-N    		 OC(=O)C(=O)NC1CCCCC1; C1CCC(CC1)NC(=O)C(
    =O)O; C(C(NC1CCCCC1)=O)(O)=O    		 (cyclohexylamino)(oxo)acetic acid
    23621
    EKE    		 0 C6 H13 N O3 InChI=1S/C6H13NO3/c1-4(8)
    5(7)2-3-6(9)10/h4-5,8H,2-
    3,7H2,1H3,(H,9,10)/t4-,5+
    /m1/s1;
    KQVZQZMTPOUJTI-UHNVWZDZSA-N    		 CC(C(CCC(=O)O)N)O; C[C@@H](O)[C@@H](N)CC
    C(O)=O; C[C@H]([C@H](CCC(=O)O)N)O; O=C(O
    )CCC(N)C(O)C; C[CH](O)[CH](N)CCC(O)=O    		 (4S,5R)-4-AMINO-5-HYDROXYHEXANOIC ACID;
    EPISULFIDE METHYLGLUTAMATE
    23622
    EKF
    CHEMBL5178353    		 2 C23 H24 N6 O InChI=1S/C23H24N6O/c1-28(
    2)14-16-6-8-17(9-7-16)20-
    13-25-23(29-15-26-27-22(2
    0)29)24-12-18-4-3-5-21-19
    (18)10-11-30-21/h3-9,13,1
    5H,10-12,14H2,1-2H3,(H,24
    ,25);
    KCSVXFVJXLVYFS-UHFFFAOYSA-N    		 CN(C)Cc1ccc(cc1)c2cnc(NCc3cccc4OCCc34)n5
    cnnc25; CN(C)Cc1ccc(cc1)c2cnc(n3c2nnc3)N
    Cc4cccc5c4CCO5    		 N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[4-[(dimethylamino)methyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
    23623
    EKG
    ZINC000032840892    		 9 C19 H38 O4 InChI=1S/C19H38O4/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-19(22)23-17-18(21)16
    -20/h18,20-21H,2-17H2,1H3
    /t18-/m1/s1;
    QHZLMUACJMDIAE-GOSISDBHSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)O; CCCCC
    CCCCCCCCCCC(=O)OCC(CO)O; CCCCCCCCCCCCCCC
    C(=O)OC[CH](O)CO; CCCCCCCCCCCCCCCC(=O)OC
    [C@H](O)CO    		 (2R)-2,3-dihydroxypropyl hexadecanoate
    23624
    EKH
    CHEMBL98933    		 1 C11 H13 Cl N4 O4 InChI=1S/C11H13ClN4O4/c12
    -4-1-16(10-6(4)9(13)14-3-
    15-10)11-8(19)7(18)5(2-17
    )20-11/h1,3,5,7-8,11,17-1
    9H,2H2,(H2,13,14,15)/t5-,
    7-,8-,11-/m1/s1;
    WUHZZVWKGCJQHU-IOSLPCCCSA-N    		 Nc1ncnc2n(cc(Cl)c12)[C@@H]3O[C@H](CO)[C@
    @H](O)[C@H]3O; c1c(c2c(ncnc2n1C3C(C(C(O3
    )CO)O)O)N)Cl; c1c(c2c(ncnc2n1[C@H]3[C@@H
    ]([C@@H]([C@H](O3)CO)O)O)N)Cl; Nc1ncnc2n
    (cc(Cl)c12)[CH]3O[CH](CO)[CH](O)[CH]3O    		 5-chlorotubercidin
    23625
    EKI
    CHEMBL1977874
    ZINC000063539695    		 2 C13 H15 N5 O3 InChI=1S/C13H15N5O3/c1-2-
    17-12(20)8-5-7(10(15)19)9
    (14)16-11(8)18(13(17)21)6
    -3-4-6/h5-6H,2-4H2,1H3,(H
    2,14,16)(H2,15,19);
    HWODCHXORCTEGU-UHFFFAOYSA-N    		 CCN1C(=O)N(C2CC2)c3nc(N)c(cc3C1=O)C(N)=O
    ; NC(=O)c1cc2c(nc1N)N(C(=O)N(CC)C2=O)C1C
    C1; CCN1C(=O)c2cc(c(nc2N(C1=O)C3CC3)N)C(
    =O)N    		 7-amino-1-cyclopropyl-3-ethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-6-carboxamide
    23626
    EKJ    		 0 C23 H25 N3 O2 S InChI=1S/C23H24N3O2S/c1-2
    5-13-11-17(18-7-3-4-8-19(
    18)25)15-23-26(16-22(27)2
    4-12-14-28-2)20-9-5-6-10-
    21(20)29-23/h3-11,13H,12,
    14-16H2,1-2H3/q+1/p+1;
    WEFGJTSJMBBARG-UHFFFAOYSA-O    		 COCCNC(=O)C[n+]1c(Cc2cc[n+](C)c3ccccc23)
    sc4ccccc14; c4(Cc1cc[n+](C)c2ccccc12)[n+
    ](CC(NCCOC)=O)c3c(cccc3)s4; C[n+]1ccc(c2
    c1cccc2)Cc3[n+](c4ccccc4s3)CC(=O)NCCOC    		 4-[(3-{2-[(2-methoxyethyl)amino]-2-oxoethyl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium
    23627
    EKK
    CHEMBL62099
    ZINC000005161614    		 1 C11 H13 Br N4 O4 InChI=1S/C11H13BrN4O4/c12
    -4-1-16(10-6(4)9(13)14-3-
    15-10)11-8(19)7(18)5(2-17
    )20-11/h1,3,5,7-8,11,17-1
    9H,2H2,(H2,13,14,15)/t5-,
    7-,8-,11-/m1/s1;
    ZWTPRQXZXQEKFT-IOSLPCCCSA-N    		 c1c(c2c(ncnc2n1C3C(C(C(O3)CO)O)O)N)Br; N
    c1ncnc2n(cc(Br)c12)[C@@H]3O[C@H](CO)[C@@
    H](O)[C@H]3O; Nc1ncnc2n(cc(Br)c12)[CH]3O
    [CH](CO)[CH](O)[CH]3O; c1c(c2c(ncnc2n1[C
    @H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)Br    		 5-bromotubercidin
    23628
    EKL
    CHEMBL5413785    		 1 C28 H30 N2 O4 S InChI=1S/C28H30N2O4S/c1-3
    -30-26-14-10-20(28(31)29-
    18-19-8-12-23(13-9-19)35(
    32,33)4-2)16-24(26)25-17-
    22(11-15-27(25)30)34-21-6
    -5-7-21/h8-17,21H,3-7,18H
    2,1-2H3,(H,29,31);
    LWRIAGPHTVDVJI-UHFFFAOYSA-N    		 CCn1c2ccc(cc2c3c1ccc(c3)OC4CCC4)C(=O)NCc
    5ccc(cc5)S(=O)(=O)CC; CCn1c2ccc(OC3CCC3)
    cc2c4cc(ccc14)C(=O)NCc5ccc(cc5)[S](=O)(=
    O)CC    		 6-cyclobutyloxy-9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide
    23629
    EKM    		 0 C21 H20 N2 S InChI=1S/C21H20N2S/c1-22-
    15-14-16(17-9-3-4-10-18(1
    7)22)8-7-13-21-23(2)19-11
    -5-6-12-20(19)24-21/h3-12
    ,14-15H,13H2,1-2H3/q+2/b8
    -7+;
    BUHZEFGMJCIGHQ-BQYQJAHWSA-N    		 C[n+]1ccc(c2c1cccc2)C=CCc3[n+](c4ccccc4s
    3)C; C[n+]1ccc(/C=C/Cc2sc3ccccc3[n+]2C)c
    4ccccc14; C[n+]1ccc(c2c1cccc2)/C=C/Cc3[n
    +](c4ccccc4s3)C; C[n+]1ccc(C=CCc2sc3cccc
    c3[n+]2C)c4ccccc14; C[n+]4ccc([C@H]=[C@H
    ]Cc2sc1ccccc1[n+]2C)c3c4cccc3    		 1-methyl-4-[(1E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-1-yl]quinolin-1-ium
    23630
    EKN
    ZINC000098090064    		 1 C6 H12 N2 O4 InChI=1S/C6H12N2O4/c7-1-2
    -8-4(6(11)12)3-5(9)10/h4,
    8H,1-3,7H2,(H,9,10)(H,11,
    12)/t4-/m0/s1;
    PDDUTYPDHMQVSU-BYPYZUCNSA-N    		 C(CNC(CC(=O)O)C(=O)O)N; C(CN[C@@H](CC(=O
    )O)C(=O)O)N; NCCN[CH](CC(O)=O)C(O)=O; NC
    CN[C@@H](CC(O)=O)C(O)=O    		 (2~{S})-2-(2-azanylethylamino)butanedioic acid
    23631
    EKO
    ZINC000002012728    		 1 C18 H15 Cl3 N2 O InChI=1S/C18H15Cl3N2O/c19
    -13-3-1-12(2-4-13)10-24-1
    8(8-15-9-22-11-23-15)16-6
    -5-14(20)7-17(16)21/h1-7,
    9,11,18H,8,10H2,(H,22,23)
    /t18-/m1/s1;
    YYOREPIIQIKCGZ-GOSISDBHSA-N    		 c1cc(ccc1CO[C@H](Cc2c[nH]cn2)c3ccc(cc3Cl
    )Cl)Cl; Clc1ccc(CO[CH](Cc2c[nH]cn2)c3ccc
    (Cl)cc3Cl)cc1; Clc1ccc(CO[C@H](Cc2c[nH]c
    n2)c3ccc(Cl)cc3Cl)cc1; c1cc(ccc1COC(Cc2c
    [nH]cn2)c3ccc(cc3Cl)Cl)Cl    		 4-[(2R)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole
    23632
    EKP    		 1 C33 H36 N2 O3 InChI=1S/C33H36N2O3/c1-20
    -22(3)35(19-23-9-14-28(15
    -10-23)33(4,5)32(37)38)30
    -16-13-27(18-29(20)30)31(
    36)34-21(2)25-7-6-8-26(17
    -25)24-11-12-24/h6-10,13-
    18,21,24H,11-12,19H2,1-5H
    3,(H,34,36)(H,37,38)/t21-
    /m1/s1;
    DVWSHWWLAFDNHD-OAQYLSRUSA-N    		 C[C@@H](NC(=O)c1ccc2n(Cc3ccc(cc3)C(C)(C)
    C(O)=O)c(C)c(C)c2c1)c4cccc(c4)C5CC5; C(C
    )(c2cccc(C1CC1)c2)NC(=O)c3cc4c(cc3)n(c(c
    4C)C)Cc5ccc(cc5)C(C)(C)C(=O)O; C[CH](NC(
    =O)c1ccc2n(Cc3ccc(cc3)C(C)(C)C(O)=O)c(C)
    c(C)c2c1)c4cccc(c4)C5CC5; Cc1c(n(c2c1cc(
    cc2)C(=O)NC(C)c3cccc(c3)C4CC4)Cc5ccc(cc5
    )C(C)(C)C(=O)O)C; Cc1c(n(c2c1cc(cc2)C(=O
    )N[C@H](C)c3cccc(c3)C4CC4)Cc5ccc(cc5)C(C
    )(C)C(=O)O)C    		 2-{4-[(5-{[(1R)-1-(3-cyclopropylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]phenyl}-2-methylpropanoic acid
    23633
    EKQ
    CHEMBL5085406
    ZINC000022040791    		 1 C10 H16 N2 O8 InChI=1S/C10H16N2O8/c13-7
    (14)3-5(9(17)18)11-1-2-12
    -6(10(19)20)4-8(15)16/h5-
    6,11-12H,1-4H2,(H,13,14)(
    H,15,16)(H,17,18)(H,19,20
    )/t5-,6-/m0/s1;
    VKZRWSNIWNFCIQ-WDSKDSINSA-N    		 C(CN[C@@H](CC(=O)O)C(=O)O)N[C@@H](CC(=O)
    O)C(=O)O; C(CNC(CC(=O)O)C(=O)O)NC(CC(=O)
    O)C(=O)O; OC(=O)C[C@H](NCCN[C@@H](CC(O)=
    O)C(O)=O)C(O)=O; OC(=O)C[CH](NCCN[CH](CC
    (O)=O)C(O)=O)C(O)=O    		 (2~{S})-2-[2-[[(2~{S})-1,4-bis(oxidanyl)-1,4-bis(oxidanylidene)butan-2-yl]amino]ethylamino]butanedioic acid
    23634
    EKR
    CHEMBL5179144    		 2 C23 H24 N6 O InChI=1S/C23H24N6O/c1-28(
    2)14-16-6-8-17(9-7-16)20-
    13-25-23(29-15-26-27-22(2
    0)29)24-12-19-5-3-4-18-10
    -11-30-21(18)19/h3-9,13,1
    5H,10-12,14H2,1-2H3,(H,24
    ,25);
    KSSJMTFPUHOMMH-UHFFFAOYSA-N    		 CN(C)Cc1ccc(cc1)c2cnc(n3c2nnc3)NCc4cccc5
    c4OCC5; CN(C)Cc1ccc(cc1)c2cnc(NCc3cccc4C
    COc34)n5cnnc25    		 N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-8-[4-[(dimethylamino)methyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
    23635
    EKS
    CHEMBL3678120
    ZINC000206000535    		 2 C34 H40 N2 O4 InChI=1S/C34H40N2O4/c1-21
    -23(3)36(20-24-10-9-11-28
    (18-24)40-34(7,8)32(38)39
    )30-17-14-26(19-29(21)30)
    31(37)35-22(2)25-12-15-27
    (16-13-25)33(4,5)6/h9-19,
    22H,20H2,1-8H3,(H,35,37)(
    H,38,39)/t22-/m0/s1;
    DLXSTRGKTJFVEB-QFIPXVFZSA-N    		 Cc1c(n(c2c1cc(cc2)C(=O)N[C@@H](C)c3ccc(c
    c3)C(C)(C)C)Cc4cccc(c4)OC(C)(C)C(=O)O)C;
    Cc3c2c(ccc(C(=O)NC(c1ccc(cc1)C(C)(C)C)C
    )c2)n(c3C)Cc4cccc(c4)OC(C(O)=O)(C)C; Cc1
    c(n(c2c1cc(cc2)C(=O)NC(C)c3ccc(cc3)C(C)(
    C)C)Cc4cccc(c4)OC(C)(C)C(=O)O)C; C[C@H](
    NC(=O)c1ccc2n(Cc3cccc(OC(C)(C)C(O)=O)c3)
    c(C)c(C)c2c1)c4ccc(cc4)C(C)(C)C; C[CH](N
    C(=O)c1ccc2n(Cc3cccc(OC(C)(C)C(O)=O)c3)c
    (C)c(C)c2c1)c4ccc(cc4)C(C)(C)C    		 2-{3-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]phenoxy}-2-methylpropanoic acid
    23636
    EKT
    CHEMBL5414508    		 2 C20 H25 F2 N5 O2 InChI=1S/C20H25F2N5O2/c1-
    11(2)6-7-27-17-15(26(5)18
    (29)20(27,3)4)10-23-19(25
    -17)24-12-8-13(21)16(28)1
    4(22)9-12/h8-11,28H,6-7H2
    ,1-5H3,(H,23,24,25);
    OBURZOUEBBWMPC-UHFFFAOYSA-N    		 CC(C)CCN1c2c(cnc(n2)Nc3cc(c(c(c3)F)O)F)N
    (C(=O)C1(C)C)C; CC(C)CCN1c2nc(Nc3cc(F)c(
    O)c(F)c3)ncc2N(C)C(=O)C1(C)C    		 2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7,7-trimethyl-8-(3-methylbutyl)pteridin-6-one
    23637
    EKU
    CHEMBL184574
    ZINC000006092269    		 2 C13 H8 O6 InChI=1S/C13H8O6/c14-5-3-
    8(17)10-9(4-5)19-13-7(16)
    2-1-6(15)11(13)12(10)18/h
    1-4,14-17H;
    MPXAWSABMVLIBU-UHFFFAOYSA-N    		 c1cc(c2c(c1O)C(=O)c3c(cc(cc3O2)O)O)O; Oc
    1cc(O)c2C(=O)c3c(O)ccc(O)c3Oc2c1    		 1,3,5,8-tetrakis(oxidanyl)xanthen-9-one
    23638
    EKV
    CHEMBL107568
    ZINC000169977569    		 2 C28 H37 N O2 Si InChI=1S/C28H37NO2Si/c1-8
    -29(20-13-9-12-19-28(3,4)
    30-5)22-25-16-14-17-26(21
    -25)31-23-32(6,7)27-18-11
    -10-15-24(27)2/h10-11,14-
    18,21H,8,20,22-23H2,1-7H3;
    QOHZDEJDJNDBJB-UHFFFAOYSA-N    		 CCN(CC#CC#CC(C)(C)OC)Cc1cccc(OC[Si](C)(C
    )c2ccccc2C)c1; CC(C#CC#CCN(Cc1cc(ccc1)OC
    [Si](c2ccccc2C)(C)C)CC)(OC)C; CCN(CC#CC#
    CC(C)(C)OC)Cc1cccc(c1)OC[Si](C)(C)c2cccc
    c2C    		 N-[(3-{[dimethyl(2-methylphenyl)silyl]methoxy}phenyl)methyl]-N-ethyl-6-methoxy-6-methylhepta-2,4-diyn-1-amine
    23639
    EKX
    ZINC000026143417    		 1 C14 H17 N O3 S InChI=1S/C14H17NO3S/c1-9(
    8-19)13(16)15-7-6-10-4-2-
    3-5-11(10)12(15)14(17)18/
    h2-5,9,12,19H,6-8H2,1H3,(
    H,17,18)/t9-,12+/m1/s1;
    DMGKNMLYAQKRNE-SKDRFNHKSA-N    		 C[CH](CS)C(=O)N1CCc2ccccc2[CH]1C(O)=O; C
    C(CS)C(=O)N1CCc2ccccc2C1C(=O)O; C[C@H](C
    S)C(=O)N1CCc2ccccc2[C@H]1C(=O)O; C[C@H](
    CS)C(=O)N1CCc2ccccc2[C@H]1C(O)=O    		 (1S)-2-[(2S)-2-methyl-3-sulfanyl-propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
    23640
    EKY
    CHEMBL332214
    ZINC000001489997    		 2 C21 H19 F2 N O3 InChI=1S/C21H19F2NO3/c1-2
    -25-18-8-10-21(20(24)12-1
    8)27-17-6-4-16(5-7-17)26-
    13-14-11-15(22)3-9-19(14)
    23/h3-12H,2,13,24H2,1H3;
    YSUBLPUJDOWYDP-UHFFFAOYSA-N    		 CCOc1ccc(c(c1)N)Oc2ccc(cc2)OCc3cc(ccc3F)
    F; Fc1cc(COc2ccc(cc2)Oc2ccc(cc2N)OCC)c(F
    )cc1; CCOc1ccc(Oc2ccc(OCc3cc(F)ccc3F)cc2
    )c(N)c1    		 2-{4-[(2,5-difluorophenyl)methoxy]phenoxy}-5-ethoxyaniline
    23641
    EKZ
    CHEMBL220845
    ZINC000000388150    		 6 C10 H14 O2 InChI=1S/C10H14O2/c1-10(2
    ,3)7-4-5-8(11)9(12)6-7/h4
    -6,11-12H,1-3H3;
    XESZUVZBAMCAEJ-UHFFFAOYSA-N    		 CC(C)(C)c1ccc(O)c(O)c1; Oc1ccc(cc1O)C(C)
    (C)C; CC(C)(C)c1ccc(c(c1)O)O    		 4-tert-butylbenzene-1,2-diol;
    4-tert-Butylcatechol (CAS 98-29-3)
    23642
    EL    		 0 C17 H15 N2 InChI=1S/C17H14N2/c1-10-1
    4-9-18-8-7-12(14)11(2)17-
    16(10)13-5-3-4-6-15(13)19
    -17/h3-9,19H,1-2H3/p+1;
    CTSPAMFJBXKSOY-UHFFFAOYSA-O    		 Cc1c2[nH]c3ccccc3c2c(C)c4c[nH+]ccc14; c1
    cccc4c1c2c(c(c3c(c2C)c[nH+]cc3)C)n4; Cc1
    c2cc[nH+]cc2c(c3c1[nH]c4c3cccc4)C    		 ELLIPTICINE
    23643
    EL0    		 4 C29 H32 Cl N5 O5 S InChI=1S/C29H32ClN5O5S/c1
    -17-28(18(2)40-32-17)19-8
    -10-24-23(14-19)31-29(35(
    24)21-12-13-33(16-21)41(4
    ,37)38)25-6-5-7-27(36)34(
    25)20-9-11-26(39-3)22(30)
    15-20/h8-11,14-15,21,25H,
    5-7,12-13,16H2,1-4H3/t21-
    ,25+/m1/s1;
    WMRFYICILGNXCX-BWKNWUBXSA-N    		 COc1ccc(cc1Cl)N2[CH](CCCC2=O)c3nc4cc(ccc
    4n3[CH]5CCN(C5)[S](C)(=O)=O)c6c(C)onc6C;
    Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCN(C4)S
    (=O)(=O)C)C5CCCC(=O)N5c6ccc(c(c6)Cl)OC;
    Cc1c(c(on1)C)c2ccc3c(c2)nc(n3[C@@H]4CCN(
    C4)S(=O)(=O)C)[C@@H]5CCCC(=O)N5c6ccc(c(c
    6)Cl)OC; COc1ccc(cc1Cl)N2[C@@H](CCCC2=O)
    c3nc4cc(ccc4n3[C@@H]5CCN(C5)[S](C)(=O)=O
    )c6c(C)onc6C    		 (6S)-1-(3-chloranyl-4-methoxy-phenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]piperidin-2-one
    23644
    EL1
    CHEMBL3623144
    ZINC000263621257    		 2 C24 H24 Br N3 O5 S2 InChI=1S/C24H24BrN3O5S2/c
    1-26-23(29)18-8-7-15(17-5
    -3-4-6-19(17)27-35(2,31)3
    2)13-20(18)33-16-11-12-28
    (14-16)24(30)21-9-10-22(2
    5)34-21/h3-10,13,16,27H,1
    1-12,14H2,1-2H3,(H,26,29)
    /t16-/m1/s1;
    YDBFEELXWGATBW-MRXNPFEDSA-N    		 CNC(=O)c1ccc(cc1OC2CCN(C2)C(=O)c3ccc(s3)
    Br)c4ccccc4NS(=O)(=O)C; CNC(=O)c1ccc(cc1
    O[C@@H]2CCN(C2)C(=O)c3ccc(s3)Br)c4ccccc4
    NS(=O)(=O)C; CNC(=O)c1ccc(cc1O[CH]2CCN(C
    2)C(=O)c3sc(Br)cc3)c4ccccc4N[S](C)(=O)=O
    ; CNC(=O)c1ccc(cc1O[C@@H]2CCN(C2)C(=O)c3
    sc(Br)cc3)c4ccccc4N[S](C)(=O)=O; CNC(=O)
    c1ccc(cc1OC2CCN(C2)C(=O)c3ccc(s3)Br)c4cc
    ccc4NS(=O)(C)=O    		 3-({(3R)-1-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}oxy)-N-methyl-2'-[(methylsulfonyl)amino]biphenyl-4-carboxamide
    23645
    EL2
    CHEMBL3808902
    ZINC000584905544    		 2 C25 H24 Br N5 O2 S InChI=1S/C25H24BrN5O2S/c1
    -27-24(32)15-8-9-20-19(13
    -15)30-23(18-7-2-3-12-28-
    18)31(20)17-6-4-5-16(14-1
    7)29-25(33)21-10-11-22(26
    )34-21/h2-3,7-13,16-17H,4
    -6,14H2,1H3,(H,27,32)(H,2
    9,33)/t16-,17+/m0/s1;
    PGSKODUPOMCUEJ-DLBZAZTESA-N    		 CNC(=O)c1ccc2n([CH]3CCC[CH](C3)NC(=O)c4s
    c(Br)cc4)c(nc2c1)c5ccccn5; CNC(=O)c1ccc2
    c(c1)nc(n2[C@@H]3CCC[C@@H](C3)NC(=O)c4cc
    c(s4)Br)c5ccccn5; CNC(=O)c1ccc2c(c1)nc(n
    2C3CCCC(C3)NC(=O)c4ccc(s4)Br)c5ccccn5; C
    NC(=O)c1ccc2n([C@@H]3CCC[C@@H](C3)NC(=O)
    c4sc(Br)cc4)c(nc2c1)c5ccccn5; CNC(c4ccc3
    n(C1CCCC(C1)NC(=O)c2ccc(s2)Br)c(nc3c4)c5
    ccccn5)=O    		 1-[(1R,3S)-3-{[(5-bromothiophen-2-yl)carbonyl]amino}cyclohexyl]-N-methyl-2-(pyridin-2-yl)-1H-benzimidazole-5-carboxamide
    23646
    EL3
    ZINC000030730502    		 4 C15 H24 InChI=1S/C15H24/c1-10-5-6
    -13-11(2)14(3,4)12-7-8-15
    (10,13)9-12/h10,12H,5-9H2
    ,1-4H3/t10-,12-,15+/m0/s1;
    CYLSPJUZBPWJGC-ITDIGPHOSA-N    		 C[C@H]1CCC2=C(C([C@H]3CC[C@@]12C3)(C)C)C
    ; CC1CCC2=C(C(C3CCC12C3)(C)C)C; C[CH]1CC
    C2=C(C)C(C)(C)[CH]3CC[C]12C3; C[C@H]1CCC
    2=C(C)C(C)(C)[C@H]3CC[C@@]12C3; C3(=C1CC
    C(C12CCC(C2)C3(C)C)C)C    		 (3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulene;
    2,2,3,7R-tetramethyl-1R,8S-tricyclo-[6.2.1.0(4,8)]undec-3-en
    23647
    EL5    		 42 C33 H36 N4 O6 InChI=1S/C33H36N4O6/c1-7-
    20-19(6)32(42)37-27(20)14
    -25-18(5)23(10-12-31(40)4
    1)29(35-25)15-28-22(9-11-
    30(38)39)17(4)24(34-28)13
    -26-16(3)21(8-2)33(43)36-
    26/h7-8,13-15,19,34H,2,9-
    12H2,1,3-6H3,(H,36,43)(H,
    37,42)(H,38,39)(H,40,41)/
    b20-7+,26-13+,27-14-,29-1
    5-/t19-/m0/s1;
    SNHIGJASYQUMKZ-IDFYGOSVSA-N    		 C\C=C\1[C@H](C)C(=O)NC\1=C\C2=NC(=C\c3[n
    H]c(\C=C/4NC(=O)C(=C/4C)C=C)c(C)c3CCC(O)
    =O)/C(=C2C)CCC(O)=O; C\C=C1C(=C/C2=N/C(=
    C\c3[NH]c(/C=C4/NC(=O)C(C=C)=C4C)c(C)c3C
    CC(=O)O)C(CCC(=O)O)=C2C)/NC(=O)C1C; CC=C
    1C(C(=O)NC1=CC2=NC(=Cc3c(c(c([nH]3)C=C4C
    (=C(C(=O)N4)C=C)C)C)CCC(=O)O)C(=C2C)CCC(
    =O)O)C; CC=C1[CH](C)C(=O)NC1=CC2=NC(=Cc3
    [nH]c(C=C4NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=
    O)C(=C2C)CCC(O)=O; C/C=C/1\[C@@H](C(=O)N
    \C1=C/C2=N/C(=C\c3c(c(c([nH]3)/C=C/4\C(=
    C(C(=O)N4)C=C)C)C)CCC(=O)O)/C(=C2C)CCC(=
    O)O)C    		 3-[(2Z)-2-({3-(2-carboxyethyl)-5-[(E)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl}methylidene)-5-{(Z)-[(3E,4S)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl}-4-methyl-2H-pyrrol-3-yl]propanoic acid;
    biliverdin, bound form at Pfr state
    23648
    EL6
    ZINC000101683508    		 6 C39 H76 O4 InChI=1S/C39H76O4/c1-4-6-
    8-10-12-14-16-18-20-22-24
    -26-28-30-32-34-38(40)42-
    36-37(3)43-39(41)35-33-31
    -29-27-25-23-21-19-17-15-
    13-11-9-7-5-2/h37H,4-36H2
    ,1-3H3/t37-/m0/s1;
    JEMDXOYRWHZUCG-QNGWXLTQSA-N    		 CCCCCCCCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCC
    CCCCCCCCCCC; CCCCCCCCCCCCCCCCCC(=O)OC[C@
    H](C)OC(=O)CCCCCCCCCCCCCCCCC; CCCCCCCCCC
    CCCCCCCC(=O)OC[CH](C)OC(=O)CCCCCCCCCCCCC
    CCCC    		 [(2S)-2-octadecanoyloxypropyl] octadecanoate
    23649
    EL7    		 1 C43 H76 N2 O10 InChI=1S/C43H76N2O10/c1-2
    -3-4-5-6-7-8-9-10-11-12-1
    3-14-21-28-38(49)45-34(32
    -54-43-42(53)41(52)40(51)
    36(31-46)55-43)39(50)35(4
    7)27-23-29-37(48)44-30-22
    -16-15-18-24-33-25-19-17-
    20-26-33/h17,19-20,25-26,
    34-36,39-43,46-47,50-53H,
    2-16,18,21-24,27-32H2,1H3
    ,(H,44,48)(H,45,49)/t34-,
    35+,36+,39-,40-,41-,42+,4
    3-/m0/s1;
    RQEJSGOMFNKTNZ-WFRYLEPNSA-N    		 OC2C(C(OC(OCC(NC(CCCCCCCCCCCCCCCC)=O)C(O
    )C(O)CCCC(NCCCCCCc1ccccc1)=O)C2O)CO)O; C
    CCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO
    )O)O)O)C(C(CCCC(=O)NCCCCCCc2ccccc2)O)O;
    CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C
    @@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H
    ]([C@@H](CCCC(=O)NCCCCCCc2ccccc2)O)O; CC
    CCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H
    ](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@
    H](O)CCCC(=O)NCCCCCCc2ccccc2; CCCCCCCCCC
    CCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)
    [CH](O)[CH]1O)[CH](O)[CH](O)CCCC(=O)NCCC
    CCCc2ccccc2    		 N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]heptadecanamide (non-preferred name);
    aGSA[16,6P]
    23650
    EL8
    CHEMBL4242292    		 3 C18 H20 F3 N3 O5 InChI=1S/C18H20F3N3O5/c1-
    10(4-2-3-5-13(25)24-28)22
    -14-15(17(27)16(14)26)23-
    11-6-8-12(9-7-11)29-18(19
    ,20)21/h6-10,22-23,28H,2-
    5H2,1H3,(H,24,25)/t10-/m1
    /s1;
    WFKNHSZTAURQLQ-SNVBAGLBSA-N    		 C[CH](CCCCC(=O)NO)NC1=C(Nc2ccc(OC(F)(F)F
    )cc2)C(=O)C1=O; C[C@H](CCCCC(=O)NO)NC1=C
    (C(=O)C1=O)Nc2ccc(cc2)OC(F)(F)F; CC(CCCC
    C(=O)NO)NC1=C(C(=O)C1=O)Nc2ccc(cc2)OC(F)
    (F)F; C[C@H](CCCCC(=O)NO)NC1=C(Nc2ccc(OC
    (F)(F)F)cc2)C(=O)C1=O    		 (6~{R})-6-[[3,4-bis(oxidanylidene)-2-[[4-(trifluoromethyloxy)phenyl]amino]cyclobuten-1-yl]amino]-~{N}-oxidanyl-heptanamide
    23651
    EL9    		 0 C20 H15 F2 N4 Pt InChI=1S/C11H6F2N.C9H10N3
    .Pt/c12-8-4-5-9(10(13)7-8
    )11-3-1-2-6-14-11;1-11-6-
    7-12(8-11)9-4-2-3-5-10-9;
    /h1-4,6-7H;2-8H,1H3;;
    MSOPGFNQFJYXDN-UHFFFAOYSA-N    		 CN1C=CN2[C]1[Pt]3(c4cc(cc(c4C5=[N]3C=CC=
    C5)F)F)[N]6=C2C=CC=C6; CN1CN(C=C1)c2cccc
    n2.Fc3cc(F)c(c([Pt])c3)c4ccccn4    		 cyclometalated-carbene platinum(II) complex
    23652
    ELA
    CHEMBL460657
    DB04224
    ZINC000008217338    		 26 C18 H34 O2 InChI=1S/C18H34O2/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18(19)20/h9-10
    H,2-8,11-17H2,1H3,(H,19,2
    0)/b10-9+;
    ZQPPMHVWECSIRJ-MDZDMXLPSA-N    		 CCCCCCCCC=CCCCCCCCC(O)=O; O=C(O)CCCCCCC/
    C=C/CCCCCCCC; CCCCCCCC\C=C\CCCCCCCC(=O)O
    ; CCCCCCCC/C=C/CCCCCCCC(O)=O; CCCCCCCCC=
    CCCCCCCCC(=O)O    		 Elaidic acid;
    9-OCTADECENOIC ACID
    23653
    ELB    		 3 C19 H20 I N5 O2 InChI=1S/C19H20IN5O2/c20-
    12-4-6-13(7-5-12)22-18(26
    )24-10-8-14(9-11-24)25-16
    -3-1-2-15(21)17(16)23-19(
    25)27/h1-7,14H,8-11,21H2,
    (H,22,26)(H,23,27);
    MCANHWLZFZFTAQ-UHFFFAOYSA-N    		 Nc1cccc2N(C3CCN(CC3)C(=O)Nc4ccc(I)cc4)C(
    =O)Nc12; c1cc(c2c(c1)N(C(=O)N2)C3CCN(CC3
    )C(=O)Nc4ccc(cc4)I)N    		 4-(4-azanyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl)-~{N}-(4-iodophenyl)piperidine-1-carboxamide;
    TH5675
    23654
    ELD
    CHEMBL15927    		 4 C18 H35 N O InChI=1S/C18H35NO/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18(19)20/h9-10
    H,2-8,11-17H2,1H3,(H2,19,
    20);
    FATBGEAMYMYZAF-UHFFFAOYSA-N    		 CCCCCCCCC=CCCCCCCCC(=O)N; CCCCCCCC\C=C/C
    CCCCCCC(N)=O; CCCCCCCCC=CCCCCCCCC(N)=O;
    O=C(N)CCCCCCC\C=C/CCCCCCCC    		 (9E)-OCTADEC-9-ENAMIDE;
    ELAIDOYLAMIDE
    23655
    ELE
    CHEMBL1162150    		 3 C6 H11 O9 P InChI=1S/C6H11O9P/c7-3(1-
    4(8)6(10)11)5(9)2-15-16(1
    2,13)14/h3,5,7,9H,1-2H2,(
    H,10,11)(H2,12,13,14)/t3-
    ,5+/m0/s1;
    OVPRPPOVAXRCED-WVZVXSGGSA-N    		 O[C@H](CO[P](O)(O)=O)[C@@H](O)CC(=O)C(O)
    =O; C([C@@H]([C@@H](COP(=O)(O)O)O)O)C(=O
    )C(=O)O; C(C(C(COP(=O)(O)O)O)O)C(=O)C(=O
    )O; O[CH](CO[P](O)(O)=O)[CH](O)CC(=O)C(O
    )=O    		 2-keto 3 deoxy 6 phospho gluconate
    23656
    ELF    		 0 C8 H14 N2 O2 InChI=1S/C8H14N2O2/c9-7(5
    -11)4-6-2-1-3-10-8(6)12/h
    5-7H,1-4,9H2,(H,10,12)/t6
    -,7-/m0/s1;
    KTJNEPKTWSUXNN-BQBZGAKWSA-N    		 C1CC(C(=O)NC1)CC(C=O)N; C1C[C@H](C(=O)NC
    1)C[C@@H](C=O)N; N[C@@H](C[C@@H]1CCCNC1=
    O)C=O; N[CH](C[CH]1CCCNC1=O)C=O    		 (2S)-2-azanyl-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propanal
    23657
    ELG    		 1 C33 H56 N2 O10 InChI=1S/C33H56N2O10/c1-3
    -5-7-8-10-17-28(39)35-24(
    21-44-33-32(43)31(42)30(4
    1)26(20-36)45-33)29(40)25
    (37)16-12-18-27(38)34-23-
    15-11-14-22(19-23)13-9-6-
    4-2/h11,14-15,19,24-26,29
    -33,36-37,40-43H,3-10,12-
    13,16-18,20-21H2,1-2H3,(H
    ,34,38)(H,35,39)/t24-,25+
    ,26+,29-,30-,31-,32+,33-/
    m0/s1;
    MWUBFYCHOMPQMN-CQFDOILESA-N    		 CCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O
    )[CH](O)[CH]1O)[CH](O)[CH](O)CCCC(=O)Nc2
    cccc(CCCCC)c2; N(C(CCCCCCC)=O)C(COC1C(C(
    C(C(O1)CO)O)O)O)C(O)C(O)CCCC(=O)Nc2cccc(
    c2)CCCCC; CCCCCCCC(=O)N[C@@H](CO[C@@H]1[
    C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@
    H]([C@@H](CCCC(=O)Nc2cccc(c2)CCCCC)O)O;
    CCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C
    @H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CC
    CC(=O)Nc2cccc(CCCCC)c2; CCCCCCCC(=O)NC(C
    OC1C(C(C(C(O1)CO)O)O)O)C(C(CCCC(=O)Nc2cc
    cc(c2)CCCCC)O)O    		 (5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(3-pentylphenyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)te trahydro-2H-pyran-2-yl]oxy}octanamide;
    aGSA[8,P5m]
    23658
    ELH
    CHEMBL4288392
    ZINC000037309022    		 2 C14 H9 N O2 S InChI=1S/C14H9NO2S/c16-14
    (17)12-8-18-13(15-12)11-7
    -3-5-9-4-1-2-6-10(9)11/h1
    -8H,(H,16,17);
    AQRUWPVKXHZCKR-UHFFFAOYSA-N    		 OC(=O)c1csc(n1)c2cccc3ccccc23; c1ccc2c(c
    1)cccc2c3nc(cs3)C(=O)O    		 2-naphthalen-1-yl-1,3-thiazole-4-carboxylic acid
    23659
    ELI
    CHEMBL135287
    DB07714
    ZINC000001909560    		 2 C17 H18 O4 InChI=1S/C17H18O4/c1-11-1
    2(7-3-2-4-10-15(18)19)17(
    21)14-9-6-5-8-13(14)16(11
    )20/h5-6,8-9H,2-4,7,10H2,
    1H3,(H,18,19);
    ICGRXHWXPCXIKM-UHFFFAOYSA-N    		 CC1=C(C(=O)c2ccccc2C1=O)CCCCCC(=O)O; CC1
    =C(CCCCCC(O)=O)C(=O)c2ccccc2C1=O; O=C2c1
    c(cccc1)C(=O)C(=C2C)CCCCCC(=O)O    		 6-(3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YL)HEXANOIC ACID
    23660
    ELJ    		 3 C22 H24 Cl N2 Os S InChI=1S/C12H10N2S.C10H14
    .ClH.Os/c15-12(11-8-4-5-9
    -13-11)14-10-6-2-1-3-7-10
    ;1-8(2)10-6-4-9(3)5-7-10;
    ;/h1-9H,(H,14,15);4-8H,1-
    3H3;1H;/q;;;+1/p-1;
    CSBMINAMHOZLQK-UHFFFAOYSA-M    		 CC(C)c1ccc(C)cc1.Cl[Os]|2|S=C(Nc3ccccc3)
    c4ccccn|24; Cl[Os]2S=C(c1ccccn12)Nc3cccc
    c3.c1cc(ccc1C(C)C)C; Cc1ccc(cc1)C(C)C.c1
    ccc(cc1)NC2=[S][Os]([N]3=C2C=CC=C3)Cl    		 chlorido(eta-6-p-cymene)(N-phenyl-2-pyridinecarbothioamide)osmium(II)
    23661
    ELK    		 3 C22 H26 N4 O4 InChI=1S/C22H26N4O4/c1-14
    -7-8-15(13-19(14)30-3)23-
    21(27)25-11-9-16(10-12-25
    )26-17-5-4-6-18(29-2)20(1
    7)24-22(26)28/h4-8,13,16H
    ,9-12H2,1-3H3,(H,23,27)(H
    ,24,28);
    CPZCKKAMAVISMR-UHFFFAOYSA-N    		 COc1cc(NC(=O)N2CCC(CC2)N3C(=O)Nc4c(OC)cc
    cc34)ccc1C; Cc1ccc(cc1OC)NC(=O)N2CCC(CC2
    )N3c4cccc(c4NC3=O)OC    		 ~{N}-(3-methoxy-4-methyl-phenyl)-4-(4-methoxy-2-oxidanylidene-3~{H}-benzimidazol-1-yl)piperidine-1-carboxamide
    23662
    ELL    		 0 C7 H12 N2 O2 InChI=1S/C7H12N2O2/c8-6(4
    -10)3-5-1-2-9-7(5)11/h4-6
    H,1-3,8H2,(H,9,11)/t5-,6-
    /m0/s1;
    SWYZRJLGDPTHSU-WDSKDSINSA-N    		 N[C@@H](C[C@@H]1CCNC1=O)C=O; C1CNC(=O)[C
    @@H]1C[C@@H](C=O)N; C1CNC(=O)C1CC(C=O)N;
    N[CH](C[CH]1CCNC1=O)C=O    		 (2S)-2-azanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propanal
    23663
    ELM    		 3 C38 H66 N2 O10 InChI=1S/C38H66N2O10/c1-2
    -3-4-5-6-7-8-9-16-23-33(4
    4)40-29(27-49-38-37(48)36
    (47)35(46)31(26-41)50-38)
    34(45)30(42)22-18-24-32(4
    3)39-25-17-11-10-13-19-28
    -20-14-12-15-21-28/h12,14
    -15,20-21,29-31,34-38,41-
    42,45-48H,2-11,13,16-19,2
    2-27H2,1H3,(H,39,43)(H,40
    ,44)/t29-,30+,31+,34-,35-
    ,36-,37+,38-/m0/s1;
    IUMALAAYPYPBAP-RYYFEHCXSA-N    		 CCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O
    )O)C(C(CCCC(=O)NCCCCCCc2ccccc2)O)O; CCCC
    CCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C
    @H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CC
    CC(=O)NCCCCCCc2ccccc2; CCCCCCCCCCCC(=O)N
    [C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H]
    (O1)CO)O)O)O)[C@@H]([C@@H](CCCC(=O)NCCCC
    CCc2ccccc2)O)O; CCCCCCCCCCCC(=O)N[CH](CO
    [CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](
    O)[CH](O)CCCC(=O)NCCCCCCc2ccccc2; C(CCCC
    CCCCCC)C(NC(C(O)C(O)CCCC(=O)NCCCCCCc1ccc
    cc1)COC2OC(C(C(C2O)O)O)CO)=O    		 N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetra hydro-2H-pyran-2-yl]oxy}octan-2-yl]dodecanamide;
    aGSA[12,6P]
    23664
    ELN
    ZINC000000091625    		 1 C9 H7 Cl N2 O InChI=1S/C9H7ClN2O/c10-7-
    1-3-8(4-2-7)12-9(13)5-6-1
    1/h1-4H,5H2,(H,12,13);
    FLLVVAHFEBGZKD-UHFFFAOYSA-N    		 Clc1ccc(NC(=O)CC#N)cc1; c1cc(ccc1NC(=O)C
    C#N)Cl    		 ~{N}-(4-chlorophenyl)-2-cyano-ethanamide
    23665
    ELO
    CHEMBL3740707    		 9 C54 H88 O18 InChI=1S/C54H88O18/c1-13-
    37-33(9)71-53(63,25-41(37
    )67-45-23-39(55)49(61)35(
    11)65-45)31(7)47(59)29(5)
    51-27(3)19-15-17-22-44(58
    )70-52(28(4)20-16-18-21-4
    3(57)69-51)30(6)48(60)32(
    8)54(64)26-42(38(14-2)34(
    10)72-54)68-46-24-40(56)5
    0(62)36(12)66-46/h15-22,2
    7-42,45-52,55-56,59-64H,1
    3-14,23-26H2,1-12H3/b19-1
    5+,20-16+,21-18+,22-17+/t
    27-,28-,29-,30-,31-,32-,3
    3+,34+,35-,36-,37+,38+,39
    -,40-,41+,42+,45-,46-,47+
    ,48+,49+,50+,51-,52-,53+,
    54+/m0/s1;
    OSERMIPXNLXAPD-MJMYBOKFSA-N    		 CCC1C(OC(CC1OC2CC(C(C(O2)C)O)O)(C(C)C(C(
    C)C3C(C=CC=CC(=O)OC(C(C=CC=CC(=O)O3)C)C(
    C)C(C(C)C4(CC(C(C(O4)C)CC)OC5CC(C(C(O5)C
    )O)O)O)O)C)O)O)C; CC[C@H]1[C@@H](C[C@](O
    [C@@H]1C)(O)[C@H]([C@H](O)[C@@H]([C@H]2O
    C(=O)/C=C/C=C/[C@@H]([C@H](OC(=O)/C=C/C=
    C/[C@@H]2C)[C@H]([C@@H](O)[C@@H]([C@@]3(
    O[C@@H]([C@H]([C@@H](C3)O[C@@H]4O[C@H]([
    C@H]([C@H](C4)O)O)C)CC)C)O)C)C)C)C)C)O[C
    @@H]5O[C@H]([C@H]([C@H](C5)O)O)C; CC[CH]
    1[CH](C)O[C](O)(C[CH]1O[CH]2C[CH](O)[CH]
    (O)[CH](C)O2)[CH](C)[CH](O)[CH](C)[CH]3O
    C(=O)C=CC=C[CH](C)[CH](OC(=O)C=CC=C[CH]3
    C)[CH](C)[CH](O)[CH](C)[C]4(O)C[CH](O[CH
    ]5C[CH](O)[CH](O)[CH](C)O5)[CH](CC)[CH](
    C)O4; CC[C@@H]1[C@@H](C)O[C@](O)(C[C@H]1
    O[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)[C@@H
    ](C)[C@H](O)[C@H](C)[C@H]3OC(=O)/C=C/C=C
    /[C@H](C)[C@H](OC(=O)\C=C\C=C\[C@@H]3C)[
    C@@H](C)[C@@H](O)[C@H](C)[C@@]4(O)C[C@@H
    ](O[C@H]5C[C@H](O)[C@H](O)[C@H](C)O5)[C@
    H](CC)[C@@H](C)O4    		 Elaiophylin;
    (3~{E},5~{E},7~{S},8~{S},11~{E},13~{E},15~{S},16~{S})-8,16-bis[(2~{S},3~{R},4~{S})-4-[(2~{R},4~{R},5~{R},6~{R})-5-ethyl-6-methyl-4-[(2~{R},4~{S},5~{S},6~{S})-6-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-oxidanyl-oxan-2-yl]-3-oxidanyl-pentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
    23666
    ELP
    ZINC000038179885    		 1 C16 H20 N2 O8 P2 InChI=1S/C16H20N2O8P2/c1-
    11-15(19)14(12(8-17-11)10
    -26-28(23,24)25)9-18-16(2
    ,27(20,21)22)13-6-4-3-5-7
    -13/h3-9,19H,10H2,1-2H3,(
    H2,20,21,22)(H2,23,24,25)
    /b18-9+/t16-/m1/s1;
    YMGMBGLRDKSMMV-TWIVVOHQSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@](C)(c2ccc
    cc2)[P](O)(O)=O)c1O; Cc1ncc(CO[P](O)(O)=
    O)c(C=N[C](C)(c2ccccc2)[P](O)(O)=O)c1O;
    Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(C)(c2ccccc
    2)P(=O)(O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O)
    C=N[C@@](C)(c2ccccc2)P(=O)(O)O)O; O=P(O)
    (O)OCc2cnc(c(O)c2/C=N/C(c1ccccc1)(C)P(=O
    )(O)O)C    		 (1R)-1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYLENE)AMINO]-1-PHENYLETHYLPHOSPHONIC ACID
    23667
    ELQ
    CHEMBL1451914
    ZINC000019589796    		 10 C12 H14 F2 N2 O InChI=1S/C12H14F2N2O/c1-1
    5-4-6-16(7-5-15)12(17)9-2
    -3-10(13)11(14)8-9/h2-3,8
    H,4-7H2,1H3;
    ZCPNSVBDWJVJSY-UHFFFAOYSA-N    		 CN1CCN(CC1)C(=O)c2ccc(F)c(F)c2; CN1CCN(C
    C1)C(=O)c2ccc(c(c2)F)F    		 [3,4-bis(fluoranyl)phenyl]-(4-methylpiperazin-1-yl)methanone
    23668
    ELR    		 2 C20 H38 O7 P2 InChI=1S/C20H38O7P2/c1-17
    (2)9-6-10-18(3)11-7-12-19
    (4)13-8-14-20(5)15-16-26-
    29(24,25)27-28(21,22)23/h
    9,11,13,20H,6-8,10,12,14-
    16H2,1-5H3,(H,24,25)(H2,2
    1,22,23)/b18-11+,19-13+/t
    20-/m0/s1;
    SJMIVFIDXGVUHA-UJMPLXFMSA-N    		 CC(CCC=C(C)CCC=C(C)CCC=C(C)C)CCOP(=O)(O)
    OP(=O)(O)O; C[C@H](CCO[P](O)(=O)O[P](O)(
    O)=O)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C; C[C@
    @H](CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CCOP
    (=O)(O)OP(=O)(O)O; C[CH](CCO[P](O)(=O)O[
    P](O)(O)=O)CCC=C(C)CCC=C(C)CCC=C(C)C    		 phosphono [(3~{S},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl] hydrogen phosphate
    23669
    ELS    		 3 C51 H92 N2 O10 InChI=1S/C51H92N2O10/c1-3
    -5-7-8-9-10-11-12-13-14-1
    5-16-17-18-19-20-21-22-23
    -24-25-26-28-32-46(57)53-
    42(39-62-51-50(61)49(60)4
    8(59)44(38-54)63-51)47(58
    )43(55)31-29-33-45(56)52-
    41-36-34-40(35-37-41)30-2
    7-6-4-2/h34-37,42-44,47-5
    1,54-55,58-61H,3-33,38-39
    H2,1-2H3,(H,52,56)(H,53,5
    7)/t42-,43+,44+,47-,48-,4
    9-,50+,51-/m0/s1;
    JRFCMCHAAQOEOJ-BULDXWSMSA-N    		 C(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)(COC1C
    (C(C(C(O1)CO)O)O)O)C(C(CCCC(=O)Nc2ccc(CC
    CCC)cc2)O)O; CCCCCCCCCCCCCCCCCCCCCCCCCC(
    =O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[
    CH]1O)[CH](O)[CH](O)CCCC(=O)Nc2ccc(CCCCC
    )cc2; CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(C
    OC1C(C(C(C(O1)CO)O)O)O)C(C(CCCC(=O)Nc2cc
    c(cc2)CCCCC)O)O; CCCCCCCCCCCCCCCCCCCCCCC
    CCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@
    H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCC(
    =O)Nc2ccc(cc2)CCCCC)O)O; CCCCCCCCCCCCCCC
    CCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO
    )[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O
    )CCCC(=O)Nc2ccc(CCCCC)cc2    		 N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(4-pentylphenyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetr ahydro-2H-pyran-2-yl]oxy}octan-2-yl]hexacosanamide;
    aGSA[26,P5p]
    23670
    ELT    		 8 C4 H12 N O3 P InChI=1S/C4H12NO3P/c1-4-8
    -9(6,7)5(2)3/h4H2,1-3H3,(
    H,6,7);
    ZAMDBRIEKCKJBM-UHFFFAOYSA-N    		 CCOP(=O)(N(C)C)O; CCO[P](O)(=O)N(C)C ethoxy-~{N},~{N}-dimethyl-phosphonamidic acid
    23671
    ELU    		 5 C20 H38 O7 P2 InChI=1S/C20H38O7P2/c1-17
    (2)9-6-10-18(3)11-7-12-19
    (4)13-8-14-20(5)15-16-26-
    29(24,25)27-28(21,22)23/h
    9,11,13,20H,6-8,10,12,14-
    16H2,1-5H3,(H,24,25)(H2,2
    1,22,23)/b18-11+,19-13+/t
    20-/m1/s1;
    SJMIVFIDXGVUHA-WKWVIOPWSA-N    		 C[C@H](CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C
    COP(=O)(O)OP(=O)(O)O; CC(CCC=C(C)CCC=C(C
    )CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O; C[CH](
    CCO[P](O)(=O)O[P](O)(O)=O)CCC=C(C)CCC=C(
    C)CCC=C(C)C; C[C@@H](CCO[P](O)(=O)O[P](O
    )(O)=O)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C    		 phosphono [(3~{R},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl] hydrogen phosphate
    23672
    ELV
    CHEMBL204656
    DB09101
    ZINC000013682481    		 2 C23 H23 Cl F N O5 InChI=1S/C23H23ClFNO5/c1-
    12(2)19(11-27)26-10-16(23
    (29)30)22(28)15-8-14(20(3
    1-3)9-18(15)26)7-13-5-4-6
    -17(24)21(13)25/h4-6,8-10
    ,12,19,27H,7,11H2,1-3H3,(
    H,29,30)/t19-/m1/s1;
    JUZYLCPPVHEVSV-LJQANCHMSA-N    		 CC(C)[C@@H](CO)N1C=C(C(=O)c2c1cc(c(c2)Cc
    3cccc(c3F)Cl)OC)C(=O)O; CC(C)C(CO)N1C=C(
    C(=O)c2c1cc(c(c2)Cc3cccc(c3F)Cl)OC)C(=O)
    O; COc1cc2N(C=C(C(O)=O)C(=O)c2cc1Cc3cccc
    (Cl)c3F)[C@H](CO)C(C)C; COc1cc2N(C=C(C(O
    )=O)C(=O)c2cc1Cc3cccc(Cl)c3F)[CH](CO)C(C
    )C    		 6-(3-chloro-2-fluorobenzyl)-1-[(1S)-1-(hydroxymethyl)-2-methylpropyl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid;
    Elvitegravir;
    GS9137;
    JTK 303
    23673
    ELW    		 2 C20 H14 F N5 O3 InChI=1S/C20H14FN5O3/c1-2
    5-9-7-20(29,19(25)28)6-4-
    12-5-8-23-16(10-12)26-15-
    3-2-13(21)11-14(15)17(24-
    26)18(22)27/h2-3,5,7-11,2
    9H,1H3,(H2,22,27)/t20-/m0
    /s1;
    ZZMZSZVGWQGKCR-FQEVSTJZSA-N    		 CN1C=C[C@](C1=O)(C#Cc2ccnc(c2)n3c4ccc(cc
    4c(n3)C(=O)N)F)O; CN1C=C[C@@](O)(C#Cc2cc
    nc(c2)n3nc(C(N)=O)c4cc(F)ccc34)C1=O; CN1
    C=C[C](O)(C#Cc2ccnc(c2)n3nc(C(N)=O)c4cc(
    F)ccc34)C1=O; CN1C=CC(C1=O)(C#Cc2ccnc(c2
    )n3c4ccc(cc4c(n3)C(=O)N)F)O    		 5-fluoranyl-1-[4-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrol-3-yl]ethynyl]pyridin-2-yl]indazole-3-carboxamide
    23674
    ELX
    CHEMBL478589
    ZINC000001531391    		 2 C20 H34 O InChI=1S/C20H34O/c1-17(2)
    9-6-10-18(3)11-7-12-19(4)
    13-8-14-20(5)15-16-21/h9,
    11,13,15,21H,6-8,10,12,14
    ,16H2,1-5H3/b18-11+,19-13
    +,20-15+;
    OJISWRZIEWCUBN-QIRCYJPOSA-N    		 CC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C)C; CC(=C
    CC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)C; C
    C(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO; CC(C)=
    CCCC(/C)=C/CC\C(C)=C\CC\C(C)=C\CO    		 (2~{E},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol
    23675
    ELY
    ZINC000066166863    		 0 C10 H22 N2 O2 InChI=1S/C10H22N2O2/c1-3-
    12(4-2)8-6-5-7-9(11)10(13
    )14/h9H,3-8,11H2,1-2H3,(H
    ,13,14)/t9-/m0/s1;
    LBVIZDDNHRTLPY-VIFPVBQESA-N    		 CCN(CC)CCCCC(C(=O)O)N; CCN(CC)CCCC[CH](N
    )C(O)=O; C(=O)(C(N)CCCCN(CC)CC)O; CCN(CC
    )CCCC[C@@H](C(=O)O)N; CCN(CC)CCCC[C@H](N
    )C(O)=O    		 N~6~,N~6~-diethyl-L-lysine;
    (2S)-2-azanyl-6-(diethylamino)hexanoic acid
    23676
    ELZ
    CHEMBL3696708
    ZINC000215763229    		 2 C25 H27 N5 O6 InChI=1S/C25H27N5O6/c1-29
    -9-8-25(34,24(29)33)7-4-1
    5-2-3-18-17(14-15)22-28-1
    9(21(26)31)20(30(22)10-13
    -36-18)23(32)27-16-5-11-3
    5-12-6-16/h2-3,14,16,34H,
    5-6,8-13H2,1H3,(H2,26,31)
    (H,27,32)/t25-/m0/s1;
    ZGTZKIXFBFZCBL-VWLOTQADSA-N    		 CN1CCC(C1=O)(C#Cc2ccc3c(c2)-c4nc(c(n4CCO
    3)C(=O)NC5CCOCC5)C(=O)N)O; CN1CC[C@](C1=
    O)(C#Cc2ccc3c(c2)-c4nc(c(n4CCO3)C(=O)NC5
    CCOCC5)C(=O)N)O; CN1CC[C](O)(C#Cc2ccc3OC
    Cn4c(nc(C(N)=O)c4C(=O)NC5CCOCC5)c3c2)C1=
    O; CN1CC[C@@](O)(C#Cc2ccc3OCCn4c(nc(C(N)
    =O)c4C(=O)NC5CCOCC5)c3c2)C1=O    		 10-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrolidin-3-yl]ethynyl]-~{N}3-(oxan-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide
    23677
    EM0
    CHEMBL5182381    		 1 C16 H16 F N3 O3 S InChI=1S/C16H16FN3O3S/c1-
    10-7-13(4-5-14(10)17)24(2
    2,23)19-12-3-6-15-11(8-12
    )9-20(2)16(21)18-15/h3-8,
    19H,9H2,1-2H3,(H,18,21);
    UQXHNDHWFYISEE-UHFFFAOYSA-N    		 Cc1cc(ccc1F)S(=O)(=O)Nc2ccc3c(c2)CN(C(=O
    )N3)C; Cc1cc(ccc1F)S(=O)(=O)Nc1ccc2NC(=O
    )N(C)Cc2c1; CN1Cc2cc(N[S](=O)(=O)c3ccc(F
    )c(C)c3)ccc2NC1=O    		 4-fluoro-3-methyl-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzene-1-sulfonamide
    23678
    EM1
    CHEMBL1232510
    DB09308
    ZINC000095627834    		 0 C43 H65 F N6 O10 InChI=1S/C43H65FN6O10/c1-
    12-32-43(8)35(50(40(55)60
    -43)19-14-13-18-49-23-30(
    46-47-49)28-16-15-17-29(4
    5)21-28)26(4)33(51)24(2)2
    2-41(6,56-11)37(27(5)36(5
    3)42(7,44)39(54)58-32)59-
    38-34(52)31(48(9)10)20-25
    (3)57-38/h15-17,21,23-27,
    31-32,34-35,37-38,52H,12-
    14,18-20,22,45H2,1-11H3/t
    24-,25-,26+,27+,31+,32-,3
    4-,35-,37-,38+,41-,42+,43
    -/m1/s1;
    IXXFZUPTQVDPPK-ZAWHAJPISA-N    		 CC[CH]1OC(=O)[C](C)(F)C(=O)[CH](C)[CH](O
    [CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[C](C)(C
    [CH](C)C(=O)[CH](C)[CH]3N(CCCCn4cc(nn4)c
    5cccc(N)c5)C(=O)O[C]13C)OC; O=C2OC5(C(OC
    (=O)C(F)(C(=O)C(C(OC1OC(C)CC(N(C)C)C1O)C
    (OC)(C)CC(C(=O)C(C)C5N2CCCCn4nnc(c3cccc(
    N)c3)c4)C)C)C)CC)C; CC[C@@H]1[C@@]2([C@@
    H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]
    (C(=O)[C@](C(=O)O1)(C)F)C)O[C@H]3[C@@H](
    [C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(
    =O)O2)CCCCn4cc(nn4)c5cccc(c5)N)C; CC[C@H
    ]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O
    [C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C
    @@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3N(CC
    CCn4cc(nn4)c5cccc(N)c5)C(=O)O[C@]13C)OC;
    CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1
    )(C)F)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C
    )N(C(=O)O2)CCCCn4cc(nn4)c5cccc(c5)N)C    		 (3aS,4R,7S,9R,10R,11R,13R,15R,15aR)-1-{4-[4-(3-aminophenyl)-1H-1,2,3-triazol-1-yl]butyl}-4-ethyl-7-fluoro-11-methoxy-3a ,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxotetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-10-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside;
    CEM-101
    23679
    EM2    		 2 C9 H8 N O6 P InChI=1S/C9H8NO6P/c1-2-8-
    9(12)7(4-11)6(3-10-8)5-16
    -17(13,14)15/h1,3-4,12H,5
    H2,(H2,13,14,15);
    OAIRLJMOEFCXML-UHFFFAOYSA-N    		 Oc1c(C=O)c(CO[P](O)(O)=O)cnc1C#C; C#Cc1c
    (c(c(cn1)COP(=O)(O)O)C=O)O    		 (6-ethynyl-4-methanoyl-5-oxidanyl-pyridin-3-yl)methyl dihydrogen phosphate
    23680
    EM4    		 5 C52 H94 N2 O10 InChI=1S/C52H94N2O10/c1-2
    -3-4-5-6-7-8-9-10-11-12-1
    3-14-15-16-17-18-19-20-21
    -22-23-30-37-47(58)54-43(
    41-63-52-51(62)50(61)49(6
    0)45(40-55)64-52)48(59)44
    (56)36-32-38-46(57)53-39-
    31-25-24-27-33-42-34-28-2
    6-29-35-42/h26,28-29,34-3
    5,43-45,48-52,55-56,59-62
    H,2-25,27,30-33,36-41H2,1
    H3,(H,53,57)(H,54,58)/t43
    -,44+,45+,48-,49-,50-,51+
    ,52-/m0/s1;
    CDZMLEFFZGLIAZ-PWIBDSRESA-N    		 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C
    (C(C(O1)CO)O)O)O)C(C(CCCC(=O)NCCCCCCc2cc
    ccc2)O)O; CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)
    N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H
    ](O1)CO)O)O)O)[C@@H]([C@@H](CCCC(=O)NCCC
    CCCc2ccccc2)O)O; CCCCCCCCCCCCCCCCCCCCCCC
    CCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O
    )[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O
    )NCCCCCCc2ccccc2; CCCCCCCCCCCCCCCCCCCCCC
    CCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH
    ](O)[CH]1O)[CH](O)[CH](O)CCCC(=O)NCCCCCC
    c2ccccc2; C(C(NC(C(O)C(O)CCCC(=O)NCCCCCC
    c1ccccc1)COC2OC(CO)C(O)C(O)C2O)=O)CCCCCC
    CCCCCCCCCCCCCCCCCC    		 N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]hexacosanamide;
    aGSA[26,6P]
    23681
    EM5
    CHEMBL4176828    		 4 C15 H22 Cl N3 O4 S InChI=1S/C15H22ClN3O4S/c1
    6-12-9-13(19-10-4-2-1-3-5
    -10)11(15(21)18-6-7-20)8-
    14(12)24(17,22)23/h8-10,1
    9-20H,1-7H2,(H,18,21)(H2,
    17,22,23);
    MDLHQNNKYAWRKZ-UHFFFAOYSA-N    		 c1c(c(cc(c1S(=O)(=O)N)Cl)NC2CCCCC2)C(=O)
    NCCO; N[S](=O)(=O)c1cc(C(=O)NCCO)c(NC2CC
    CCC2)cc1Cl    		 4-chloranyl-2-(cyclohexylamino)-~{N}-(2-hydroxyethyl)-5-sulfamoyl-benzamide
    23682
    EM6    		 1 C10 H10 N4 O InChI=1S/C10H10N4O/c1-3-8
    -6(2)13-9-7(4-11)5-12-14(
    9)10(8)15/h5,12H,3H2,1-2H
    3;
    PJIRQIUNBLUWJK-UHFFFAOYSA-N    		 CCC1=C(N=C2C(=CNN2C1=O)C#N)C; CCC1=C(C)N
    =C2N(NC=C2C#N)C1=O    		 6-ethyl-5-methyl-7-oxidanylidene-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
    23683
    EM7
    CHEMBL2152125
    ZINC000038602583    		 1 C13 H12 N8 O InChI=1S/C13H12N8O/c1-15-
    13(22)10-11(14)16-6-9(17-
    10)7-3-2-4-8(5-7)12-18-20
    -21-19-12/h2-6H,1H3,(H2,1
    4,16)(H,15,22)(H,18,19,20
    ,21);
    PLUDSXLHMVRUKP-UHFFFAOYSA-N    		 O=C(NC)c3nc(c1cccc(c1)c2nnnn2)cnc3N; CNC
    (=O)c1c(ncc(n1)c2cccc(c2)c3[nH]nnn3)N; C
    NC(=O)c1nc(cnc1N)c2cccc(c2)c3[nH]nnn3    		 3-AMINO-N-METHYL-6-[3-(1H-TETRAZOL-5-YL)PHENYL]PYRAZINE-2-CARBOXAMIDE
    23684
    EM8
    CHEMBL4207266    		 3 C20 H17 F3 N2 O4 InChI=1S/C20H17F3N2O4/c1-
    11(7-18(26)27)12-3-2-4-14
    (8-12)25-16-10-15(29-20(2
    1,22)23)6-5-13(16)9-17(25
    )19(24)28/h2-6,8-11H,7H2,
    1H3,(H2,24,28)(H,26,27)/t
    11-/m1/s1;
    OSJXLDOVNXZNHD-LLVKDONJSA-N    		 C[C@H](CC(=O)O)c1cccc(c1)n2c3cc(ccc3cc2C
    (=O)N)OC(F)(F)F; C[C@H](CC(O)=O)c1cccc(c
    1)n2c(cc3ccc(OC(F)(F)F)cc23)C(N)=O; C[CH
    ](CC(O)=O)c1cccc(c1)n2c(cc3ccc(OC(F)(F)F
    )cc23)C(N)=O; CC(CC(=O)O)c1cccc(c1)n2c3c
    c(ccc3cc2C(=O)N)OC(F)(F)F    		 (3~{R})-3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]butanoic acid
    23685
    EM9
    CHEMBL272049
    ZINC000003926592    		 1 C34 H54 Cl N O3 InChI=1S/C34H54ClNO3/c1-4
    -5-20-36(3)31(38)15-13-11
    -9-7-6-8-10-12-14-24-21-2
    5-22-26(37)16-17-27(25)28
    -18-19-34(2)29(32(24)28)2
    3-30(35)33(34)39/h16-17,2
    2,24,28-30,32-33,37,39H,4
    -15,18-21,23H2,1-3H3/t24-
    ,28-,29+,30-,32-,33+,34+/
    m1/s1;
    FQJIZXBCOKNLMR-FTAPQOLWSA-N    		 CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)cc
    c2[C@H]3CC[C@]4(C)[C@@H](O)[C@H](Cl)C[C@
    H]4[C@H]13; CCCCN(C)C(=O)CCCCCCCCCC[C@@H
    ]1Cc2cc(ccc2[C@@H]3[C@@H]1[C@@H]4C[C@H](
    [C@@H]([C@]4(CC3)C)O)Cl)O; C(CCCCCCCCCC(
    N(CCCC)C)=O)C1C3C(c2c(C1)cc(cc2)O)CCC4(C
    (O)C(Cl)CC34)C; CCCCN(C)C(=O)CCCCCCCCCCC
    1Cc2cc(ccc2C3C1C4CC(C(C4(CC3)C)O)Cl)O; C
    CCCN(C)C(=O)CCCCCCCCCC[CH]1Cc2cc(O)ccc2[
    CH]3CC[C]4(C)[CH](O)[CH](Cl)C[CH]4[CH]13    		 N-butyl-11-[(7alpha,9beta,13alpha,14beta,16alpha,17alpha)-16-chloro-3,17-dihydroxyestra-1,3,5(10)-trien-7-yl]-N-methylundecanamide
    23686
    EMA
    CHEMBL1162433    		 4 C8 H14 N5 O10 P3 InChI=1S/C8H14N5O10P3/c9-
    7-6-8(11-3-10-7)13(4-12-6
    )1-2-21-5-24(14,15)22-26(
    19,20)23-25(16,17)18/h3-4
    H,1-2,5H2,(H,14,15)(H,19,
    20)(H2,9,10,11)(H2,16,17,
    18);
    MELHEUHXJKQZNC-UHFFFAOYSA-N    		 Nc1ncnc2n(CCOC[P](O)(=O)O[P](O)(=O)O[P](
    O)(O)=O)cnc12; c1nc(c2c(n1)n(cn2)CCOCP(=
    O)(O)OP(=O)(O)OP(=O)(O)O)N; Nc1ncnc2n(CC
    OC[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)
    cnc12; c1nc(c2c(n1)n(cn2)CCOC[P@](=O)(O)
    O[P@](=O)(O)OP(=O)(O)O)N    		 (ADENIN-9-YL-ETHOXYMETHYL)-HYDROXYPHOSPHINYL-DIPHOSPHATE;
    9-(2-PHOSPHONYLMETHOXYETHYL)ADENINE DIPHOSPHATE
    23687
    EMB
    CHEMBL1232511
    DB02856
    ZINC000001648261    		 0 C4 H9 N O2 InChI=1S/C4H9NO2/c1-3-7-4
    (6)5-2/h3H2,1-2H3,(H,5,6);
    SURZCVYFPAXNGN-UHFFFAOYSA-N    		 CCOC(=O)NC; O=C(OCC)NC METHYL-CARBAMIC ACID ETHYL ESTER
    23688
    EMC    		 0 C2 H5 Hg InChI=1S/C2H5.Hg/c1-2;/h1
    H2,2H3;/q;+1;
    MJOUBOKSWBMNGQ-UHFFFAOYSA-N    		 [Hg+]CC; CC[Hg+] ETHYL MERCURY ION
    23689
    EMD
    DB03944    		 1 C22 H23 N3 O4 S InChI=1S/C22H23N3O4S/c1-1
    3-20(23-24-22(27)30-13)15
    -6-8-17-14(11-15)5-4-10-2
    5(17)21(26)16-7-9-18(28-2
    )19(12-16)29-3/h6-9,11-13
    H,4-5,10H2,1-3H3,(H,24,27
    )/t13-/m1/s1;
    IZLRMTJLQCLMKF-CYBMUJFWSA-N    		 CC1C(=NNC(=O)S1)c2ccc3c(c2)CCCN3C(=O)c4c
    cc(c(c4)OC)OC; COc1ccc(cc1OC)C(=O)N2CCCc
    3cc(ccc23)C4=NNC(=O)S[CH]4C; COc1ccc(cc1
    OC)C(=O)N2CCCc3cc(ccc23)C4=NNC(=O)S[C@@H
    ]4C; O=C1SC(C(=NN1)c2cc4c(cc2)N(C(=O)c3c
    cc(OC)c(OC)c3)CCC4)C; C[C@@H]1C(=NNC(=O)
    S1)c2ccc3c(c2)CCCN3C(=O)c4ccc(c(c4)OC)OC    		 5-[1-(3,4-DIMETHOXY-BENZOYL)-1,2,3,4-TETRAHYDRO-QUINOLIN-6-YL]-6-METHYL-3,6-DIHYDRO-[1,3,4]THIADIAZIN-2-ONE
    23690
    EME
    ZINC000000895472    		 0 C6 H11 N O4 InChI=1S/C6H11NO4/c1-7-4(
    6(10)11)2-3-5(8)9/h4,7H,2
    -3H2,1H3,(H,8,9)(H,10,11)
    /t4-/m0/s1;
    XLBVNMSMFQMKEY-BYPYZUCNSA-N    		 CN[CH](CCC(O)=O)C(O)=O; CN[C@@H](CCC(=O)
    O)C(=O)O; CN[C@@H](CCC(O)=O)C(O)=O; CNC(
    CCC(=O)O)C(=O)O; O=C(O)C(NC)CCC(=O)O    		 N-methyl-L-glutamic acid
    23691
    EMF
    ZINC000016052485    		 4 C13 H16 O4 InChI=1S/C13H16O4/c1-3-17
    -13(15)10-7-9(10)8-4-5-11
    (14)12(6-8)16-2/h4-6,9-10
    ,14H,3,7H2,1-2H3/t9-,10+/
    m1/s1;
    QZLUEKVALMNAEZ-ZJUUUORDSA-N    		 CCOC(=O)C1CC1c2ccc(c(c2)OC)O; CCOC(=O)[C
    H]1C[CH]1c2ccc(O)c(OC)c2; CCOC(=O)[C@H]1
    C[C@@H]1c2ccc(O)c(OC)c2; CCOC(=O)[C@H]1C
    [C@@H]1c2ccc(c(c2)OC)O; O=C(OCC)C2CC2c1c
    cc(O)c(OC)c1    		 ethyl (1S,2S)-2-(4-hydroxy-3-methoxyphenyl)cyclopropanecarboxylate
    23692
    EMG    		 3 C46 H82 N2 O10 InChI=1S/C46H82N2O10/c1-2
    -3-4-5-6-7-8-9-10-11-12-1
    3-14-15-16-17-24-31-41(52
    )48-37(35-57-46-45(56)44(
    55)43(54)39(34-49)58-46)4
    2(53)38(50)30-26-32-40(51
    )47-33-25-19-18-21-27-36-
    28-22-20-23-29-36/h20,22-
    23,28-29,37-39,42-46,49-5
    0,53-56H,2-19,21,24-27,30
    -35H2,1H3,(H,47,51)(H,48,
    52)/t37-,38+,39+,42-,43-,
    44-,45+,46-/m0/s1;
    XSVXHEMLPLUNSG-DOWKDNTMSA-N    		 O=C(CCCCCCCCCCCCCCCCCCC)NC(COC1C(C(C(C(O
    1)CO)O)O)O)C(O)C(O)CCCC(=O)NCCCCCCc2cccc
    c2; CCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C
    (C(O1)CO)O)O)O)C(C(CCCC(=O)NCCCCCCc2cccc
    c2)O)O; CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](
    CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)
    O)O)O)[C@@H]([C@@H](CCCC(=O)NCCCCCCc2ccc
    cc2)O)O; CCCCCCCCCCCCCCCCCCCC(=O)N[CH](C
    O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH]
    (O)[CH](O)CCCC(=O)NCCCCCCc2ccccc2; CCCCC
    CCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H
    ](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@
    H](O)CCCC(=O)NCCCCCCc2ccccc2    		 N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]icosanamide;
    aGSA[20,6P]
    23693
    EMH
    CHEMBL1738797
    DB11363
    ZINC000066166864    		 2 C30 H34 N4 O2 InChI=1S/C30H34N4O2/c1-4-
    20-16-23-24(17-26(20)34-9
    -7-21(8-10-34)33-11-13-36
    -14-12-33)30(2,3)29-27(28
    (23)35)22-6-5-19(18-31)15
    -25(22)32-29/h5-6,15-17,2
    1,32H,4,7-14H2,1-3H3;
    KDGFLJKFZUIJMX-UHFFFAOYSA-N    		 CCc1cc2c(cc1N3CCC(CC3)N4CCOCC4)C(c5c(c6c
    cc(cc6[nH]5)C#N)C2=O)(C)C; CCc1cc2C(=O)c
    3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N5CCC(
    CC5)N6CCOCC6; N#Cc1cc2c(cc1)c4c(n2)C(c3c
    c(c(cc3C4=O)CC)N6CCC(N5CCOCC5)CC6)(C)C    		 9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
    23694
    EMI    		 1 C23 H25 N5 O4 S InChI=1S/C23H25N5O4S/c24-
    20-3-1-2-4-21(20)28-23(30
    )17-7-9-18(10-8-17)27-15-
    22(29)26-14-13-16-5-11-19
    (12-6-16)33(25,31)32/h1-1
    2,27H,13-15,24H2,(H,26,29
    )(H,28,30)(H2,25,31,32);
    VOKNEPVEMFWVKJ-UHFFFAOYSA-N    		 c1ccc(c(c1)N)NC(=O)c2ccc(cc2)NCC(=O)NCCc
    3ccc(cc3)S(=O)(=O)N; Nc1ccccc1NC(=O)c2cc
    c(NCC(=O)NCCc3ccc(cc3)[S](N)(=O)=O)cc2    		 N-(2-aminophenyl)-4-((2-oxo-2-((4-sulfamoylphenethyl)amino)ethyl)amino)benzamide
    23695
    EMJ
    CHEMBL221137
    ZINC000001531764    		 1 C17 H26 O4 InChI=1S/C17H26O4/c1-2-3-
    4-5-6-7-8-9-10-11-13-16(2
    0)14(18)12-15(19)17(13)21
    /h12,18,21H,2-11H2,1H3;
    IRSFLDGTOHBADP-UHFFFAOYSA-N    		 CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O; CCCCC
    CCCCCCC1=C(C(=O)C=C(C1=O)O)O; O=C1C=C(O)
    C(=O)C(=C1O)CCCCCCCCCCC    		 2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione
    23696
    EMK    		 0 C52 H88 F N5 O15 S InChI=1S/C52H88FN5O15S/c1
    -15-40-52(10,65)45(61)33(
    6)57(12)27-29(2)24-50(8,6
    4)47(31(4)44(32(5)48(63)7
    1-40)72-41-25-51(9,68-13)
    46(62)34(7)70-41)73-49-43
    (60)38(23-30(3)69-49)56(1
    1)22-16-17-36-28-58(55-54
    -36)39(26-53)42(59)35-18-
    20-37(21-19-35)74(14,66)6
    7/h18-21,28-34,38-47,49,5
    9-62,64-65H,15-17,22-27H2
    ,1-14H3/t29-,30-,31+,32-,
    33-,34+,38+,39-,40-,41+,4
    2-,43-,44+,45-,46+,47-,49
    +,50-,51-,52-/m1/s1;
    YWHOXJJBJDOIMO-BOBSHVDTSA-N    		 CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2C
    C(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)
    CCCc4cn(nn4)C(CF)C(c5ccc(cc5)S(=O)(=O)C)
    O)O)(C)O)C)C)C)O)(C)O; CC[C@@H]1[C@@]([C
    @@H]([C@H]([N@](C[C@@H](C[C@@]([C@@H]([C
    @H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]
    ([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@
    H]([C@H](C[C@H](O3)C)[N@](C)CCCc4cn(nn4)
    [C@H](CF)[C@@H](c5ccc(cc5)S(=O)(=O)C)O)O
    )(C)O)C)C)C)O)(C)O; CC[C@H]1OC(=O)[C@H](
    C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C
    @H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C
    )C[C@@H]([C@H]3O)N(C)CCCc4cn(nn4)[C@H](C
    F)[C@H](O)c5ccc(cc5)[S](C)(=O)=O)[C@](C)
    (O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1
    (C)O; CC[CH]1OC(=O)[CH](C)[CH](O[CH]2C[C
    ](C)(OC)[CH](O)[CH](C)O2)[CH](C)[CH](O[C
    H]3O[CH](C)C[CH]([CH]3O)N(C)CCCc4cn(nn4)
    [CH](CF)[CH](O)c5ccc(cc5)[S](C)(=O)=O)[C
    ](C)(O)C[CH](C)CN(C)[CH](C)[CH](O)[C]1(C
    )O; O=S(=O)(c1ccc(cc1)C(O)C(n2nnc(c2)CCC
    N(C)C3C(O)C(OC(C)C3)OC5C(C(OC4OC(C(O)C(O
    C)(C4)C)C)C(C(=O)OC(CC)C(O)(C)C(O)C(N(C)
    CC(C)CC5(O)C)C)C)C)CF)C    		 (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-[(3,4,6-trideoxy-3-{[3-(1-{(1S,2R)-1-(fluoromethyl)-2-hydroxy-2-[4-(methylsulfonyl)phenyl]ethyl}-1H-1,2,3-triazol-4-yl)propyl](methyl)amino}-beta-D-xylo-hexopyranosyl)oxy]-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside
    23697
    EML
    CHEMBL1232515
    ZINC000058660958    		 1 C20 H26 N8 O S InChI=1S/C20H26N8OS/c1-5-
    27(20(3,4)12-29)11-15-6-1
    7(30-26-15)25-18-19-21-9-
    16(14-7-22-23-8-14)28(19)
    10-13(2)24-18/h6-10,29H,5
    ,11-12H2,1-4H3,(H,22,23)(
    H,24,25);
    RHGZQGXELRMGES-UHFFFAOYSA-N    		 CC[N@](Cc1cc(sn1)Nc2c3ncc(n3cc(n2)C)c4c[
    nH]nc4)C(C)(C)CO; CCN(Cc1cc(sn1)Nc2c3ncc
    (n3cc(n2)C)c4c[nH]nc4)C(C)(C)CO; n1ncc(c
    1)c2cnc3n2cc(nc3Nc4snc(c4)CN(CC)C(C)(C)C
    O)C; CCN(Cc1cc(Nc2nc(C)cn3c(cnc23)c4c[nH
    ]nc4)sn1)C(C)(C)CO    		 2-{ethyl[(5-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}isothiazol-3-yl)methyl]amino}-2-methylpropan-1-ol;
    SCH 1473759
    23698
    EMM
    ZINC000004633182    		 1 C4 H7 N O2 InChI=1S/C4H7NO2/c1-3-5(2
    )4(6)7/h3H,1H2,2H3,(H,6,7
    );
    RIKKDQCPYLBOND-UHFFFAOYSA-N    		 CN(C=C)C(O)=O; O=C(O)N(\C=C)C; CN(C=C)C(
    =O)O    		 [METHYL(VINYL)AMINO]METHANOL;
    N,N-ETHYLMETHYLCARBAMATE
    23699
    EMN
    ZINC000058632447    		 1 C10 H23 N O3 InChI=1S/C10H23NO3/c1-9(6
    -13-5-4-12-3)7-14-8-10(2)
    11/h9-10H,4-8,11H2,1-3H3/
    t9-,10+/m1/s1;
    ZLTQYKCRSAAZMB-ZJUUUORDSA-N    		 C[C@H](COCCOC)COC[C@H](C)N; COCCOC[CH](C
    )COC[CH](C)N; COCCOC[C@@H](C)COC[C@H](C)
    N; CC(COCCOC)COCC(C)N    		 (2S)-1-{[(2S)-3-(2-methoxyethoxy)-2-methylpropyl]oxy}propan-2-amine
    23700
    EMO
    CHEMBL289277
    DB07715
    ZINC000003824868    		 29 C15 H10 O5 InChI=1S/C15H10O5/c1-6-2-
    8-12(10(17)3-6)15(20)13-9
    (14(8)19)4-7(16)5-11(13)1
    8/h2-5,16-18H,1H3;
    RHMXXJGYXNZAPX-UHFFFAOYSA-N    		 Cc1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)O)C2=O;
    O=C2c1c(O)cc(cc1C(=O)c3c2c(O)cc(O)c3)C;
    Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1    		 3-METHYL-1,6,8-TRIHYDROXYANTHRAQUINONE;
    EMODIN
    23701
    EMP
    ZINC000006424827    		 0 C8 H17 N O3 InChI=1S/C8H17NO3/c1-3-9-
    6-5-12-8(10)4-7(6)11-2/h6
    -10H,3-5H2,1-2H3/t6-,7-,8
    +/m0/s1;
    OSWHMLHEYCWQRU-BIIVOSGPSA-N    		 CCN[CH]1CO[CH](O)C[CH]1OC; CCNC1COC(CC1O
    C)O; CCN[C@H]1CO[C@H](C[C@@H]1OC)O; O(C)
    C1C(NCC)COC(O)C1; CCN[C@H]1CO[C@@H](O)C[
    C@@H]1OC    		 2,4-dideoxy-4-(ethylamino)-3-O-methyl-alpha-L-threo-pentopyranose;
    2,4-DIDEOXY-4-(ETHYLAMINO)-3-O-METHYL ALPHA-L-THREO-PENTOPYRANOSIDE;
    2,4-dideoxy-4-(ethylamino)-3-O-methyl-alpha-L-threo-pentose;
    2,4-dideoxy-4-(ethylamino)-3-O-methyl-L-threo-pentose;
    2,4-dideoxy-4-(ethylamino)-3-O-methyl-threo-pentose
    23702
    EMQ
    CHEMBL1077204
    ZINC000044460257    		 2 C25 H31 F3 N4 O2 InChI=1S/C25H31F3N4O2/c1-
    32(2)13-12-29-24(33)30-15
    -18-9-10-19-22(16-6-4-3-5
    -7-16)31-21-11-8-17(25(26
    ,27)28)14-20(21)23(19)34-
    18/h3-8,11,14,18-19,22-23
    ,31H,9-10,12-13,15H2,1-2H
    3,(H2,29,30,33)/t18-,19+,
    22+,23+/m1/s1;
    MARIUIDCPUZLKZ-FUKQBSRTSA-N    		 CN(C)CCNC(=O)NC[C@H]1CC[C@H]2[C@@H](Nc3c
    cc(cc3[C@H]2O1)C(F)(F)F)c4ccccc4; CN(C)C
    CNC(=O)NCC1CCC2C(Nc3ccc(cc3C2O1)C(F)(F)F
    )c4ccccc4; CN(C)CCNC(=O)NC[CH]1CC[CH]2[C
    H](Nc3ccc(cc3[CH]2O1)C(F)(F)F)c4ccccc4    		 1-[2-(dimethylamino)ethyl]-3-{[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl}urea
    23703
    EMR
    CHEMBL214205
    DB03096
    ZINC000019230134    		 6 C6 H14 N2 O InChI=1S/C6H14N2O/c7-1-2-
    8-3-5-9-6-4-8/h1-7H2;
    RWIVICVCHVMHMU-UHFFFAOYSA-N    		 O1CCN(CCN)CC1; NCCN1CCOCC1; C1COCCN1CCN N-AMINOETHYLMORPHOLINE
    23704
    EMS    		 4 C14 H20 N5 O7 P InChI=1S/C14H20N5O7P/c1-8
    -12(20)10(9(5-18-8)7-26-2
    7(23,24)25)6-19-11(13(21)
    22)3-2-4-17-14(15)16/h2-3
    ,5-6,18,20H,4,7H2,1H3,(H,
    21,22)(H4,15,16,17)(H2,23
    ,24,25)/b3-2+,10-6-,19-11
    +;
    DYVCEYAQAUKHHQ-PUVXEYBGSA-N    		 CC1=C(O)\C(=C/N=C(\C=C\CNC(N)=N)C(O)=O)C
    (=CN1)CO[P](O)(O)=O; [H]/N=C(\N)/NC\C=C\
    C(=N/C=C\1/C(=CNC(=C1O)C)COP(=O)(O)O)\C(
    =O)O; CC1=C(O)C(=CN=C(C=CCNC(N)=N)C(O)=O
    )C(=CN1)CO[P](O)(O)=O; CC1=C(C(=CN=C(C=C
    CNC(=N)N)C(=O)O)C(=CN1)COP(=O)(O)O)O; C=
    1(NC=C(C(\C=1O)=C\N=C(/C=C/CN\C(=N)N)C(O
    )=O)COP(O)(O)=O)C    		 (2E,3E)-5-carbamimidamido-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}pent-3-enoic acid
    23705
    EMT
    DB02731    		 15 C9 H10 Hg O2 S InChI=1S/C7H6O2S.C2H5.Hg/
    c8-7(9)5-3-1-2-4-6(5)10;1
    -2;/h1-4,10H,(H,8,9);1H2,
    2H3;/q;;+1/p-1;
    HXQVQGWHFRNKMS-UHFFFAOYSA-M    		 O=C(O)c1ccccc1S[Hg]CC; CC[Hg]Sc1ccccc1C(
    O)=O; CC[Hg]Sc1ccccc1C(=O)O    		 2-(ETHYLMERCURI-THIO)-BENZOIC ACID
    23706
    EMU
    CHEMBL228862
    ZINC000000043479    		 9 C12 H11 N5 InChI=1S/C12H11N5/c1-2-4-
    9(5-3-1)6-13-11-10-12(15-
    7-14-10)17-8-16-11/h1-5,7
    -8H,6H2,(H2,13,14,15,16,1
    7);
    NWBJYWHLCVSVIJ-UHFFFAOYSA-N    		 c1ccc(cc1)CNc2c3c([nH]cn3)ncn2; C(Nc1ncn
    c2[nH]cnc12)c3ccccc3; n2c1c(ncn1)c(nc2)N
    Cc3ccccc3    		 N-BENZYL-9H-PURIN-6-AMINE;
    BENZYLAMINOPURINE
    23707
    EMV
    CHEMBL27885
    ZINC000002003883    		 2 C27 H31 N O S2 InChI=1S/C27H31NOS2/c1-5-
    28(14-8-6-7-13-27(2,3)4)1
    8-22-10-9-11-25(16-22)29-
    19-26-17-24(21-31-26)23-1
    2-15-30-20-23/h6,8-12,15-
    17,20-21H,5,14,18-19H2,1-
    4H3/b8-6+;
    KIRGLCXNEVICOG-SOFGYWHQSA-N    		 CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(c1)OCc2cc(
    cs2)c3ccsc3; CCN(CC=CC#CC(C)(C)C)Cc1cccc
    (OCc2scc(c2)c3cscc3)c1; CCN(CC=CC#CC(C)(
    C)C)Cc1cccc(c1)OCc2cc(cs2)c3ccsc3; CCN(C
    \C=C\C#CC(C)(C)C)Cc1cccc(OCc2scc(c2)c3cs
    cc3)c1; c2c(c1cscc1)csc2COc3cccc(c3)CN(C
    \C=C\C#CC(C)(C)C)CC    		 (2E)-N-({3-[([3,3'-bithiophen]-5-yl)methoxy]phenyl}methyl)-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine
    23708
    EMW
    CHEMBL4211181    		 1 C20 H26 N8 O2 InChI=1S/C20H26N8O2/c1-12
    -9-14(30-4)5-6-16(12)23-2
    0(29)27-7-8-28(13(2)11-27
    )18-15-10-22-26(3)17(15)2
    4-19(21)25-18/h5-6,9-10,1
    3H,7-8,11H2,1-4H3,(H,23,2
    9)(H2,21,24,25)/t13-/m0/s
    1;
    WRONAJQPZWDYAR-ZDUSSCGKSA-N    		 COc1ccc(NC(=O)N2CCN([CH](C)C2)c3nc(N)nc4
    n(C)ncc34)c(C)c1; Cc1cc(ccc1NC(=O)N2CCN(
    C(C2)C)c3c4cnn(c4nc(n3)N)C)OC; COc1ccc(N
    C(=O)N2CCN([C@@H](C)C2)c3nc(N)nc4n(C)ncc
    34)c(C)c1; Cc1cc(ccc1NC(=O)N2CCN([C@H](C
    2)C)c3c4cnn(c4nc(n3)N)C)OC    		 (3~{S})-4-(6-azanyl-1-methyl-pyrazolo[3,4-d]pyrimidin-4-yl)-~{N}-(4-methoxy-2-methyl-phenyl)-3-methyl-piperazine-1-carboxamide
    23709
    EMX    		 1 C20 H18 O8 InChI=1S/C20H18O8/c21-17(
    22)13-3-7-15(8-4-13)19(25
    )27-11-1-2-12-28-20(26)16
    -9-5-14(6-10-16)18(23)24/
    h3-10H,1-2,11-12H2,(H,21,
    22)(H,23,24);
    TWAOZCYZGVMOKC-UHFFFAOYSA-N    		 OC(=O)c1ccc(cc1)C(=O)OCCCCOC(=O)c2ccc(cc
    2)C(O)=O; c1cc(ccc1C(=O)O)C(=O)OCCCCOC(=
    O)c2ccc(cc2)C(=O)O    		 4-[4-(4-carboxyphenyl)carbonyloxybutoxycarbonyl]benzoic acid;
    4,4'-((Butane-1,4-diylbis(oxy))bis(carbonyl))dibenzoic acid
    23710
    EMY    		 2 C19 H16 Cl N3 O2 S InChI=1S/C19H16ClN3O2S/c2
    0-19-22-16(21-12-14-6-8-1
    5(24)9-7-14)11-17(23-19)2
    6-18(25)10-13-4-2-1-3-5-1
    3/h1-9,11,24H,10,12H2,(H,
    21,22,23);
    FGFZLZHWBMYAOE-UHFFFAOYSA-N    		 Clc1nc(NCc2ccc(O)cc2)cc(SC(=O)Cc2ccccc2)
    n1; c1ccc(cc1)CC(=O)Sc2cc(nc(n2)Cl)NCc3c
    cc(cc3)O; Oc1ccc(CNc2cc(SC(=O)Cc3ccccc3)
    nc(Cl)n2)cc1    		 S-(2-chloro-6-{[(4-hydroxyphenyl)methyl]amino}pyrimidin-4-yl) phenylethanethioate
    23711
    EMZ    		 2 C7 H14 O6 InChI=1S/C7H14O6/c1-12-2-
    3-4(8)5(9)6(10)7(11)13-3/
    h3-11H,2H2,1H3/t3-,4+,5+,
    6-,7-/m1/s1;
    QWJKEQVWXSYDJA-VOQCIKJUSA-N    		 COCC1C(C(C(C(O1)O)O)O)O; COC[CH]1O[CH](O
    )[CH](O)[CH](O)[CH]1O; COC[C@H]1O[C@@H](
    O)[C@H](O)[C@@H](O)[C@H]1O; COC[C@@H]1[C
    @@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O    		 6-O-methyl-beta-D-galactopyranose;
    6-O-Methyl-D-galactopyranose;
    6-O-methyl-beta-D-galactose;
    6-O-methyl-D-galactose;
    6-O-methyl-galactose
    23712
    EN0    		 2 C14 H21 F N4 O11 P3 S InChI=1S/C14H20FN4O11P3S/
    c1-7-10(3-4-29-33(27,28)3
    0-32(24,25)26)34-14(11(20
    )12(15)31(21,22)23)19(7)6
    -9-5-17-8(2)18-13(9)16/h5
    H,3-4,6H2,1-2H3,(H7-,16,1
    7,18,20,21,22,23,24,25,26
    ,27,28)/p+1;
    PVRNEYSMVSDDAI-UHFFFAOYSA-O    		 Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(
    O)=O)sc2C(O)=C(F)[P](O)(O)=O)c(N)n1; Cc2
    ncc(C[n+]1c(c(sc1/C(O)=C(\F)P(O)(O)=O)CC
    OP(=O)(O)OP(O)(=O)O)C)c(n2)N; Cc1c(sc([n
    +]1Cc2cnc(nc2N)C)/C(=C(\F)/P(=O)(O)O)/O)
    CCOP(=O)(O)OP(=O)(O)O; Cc1c(sc([n+]1Cc2c
    nc(nc2N)C)C(=C(F)P(=O)(O)O)O)CCOP(=O)(O)
    OP(=O)(O)O; Cc1ncc(C[n+]2c(C)c(CCO[P](O)
    (=O)O[P](O)(O)=O)sc2\C(O)=C(/F)[P](O)(O)
    =O)c(N)n1    		 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(Z)-2-fluoro-1-hydroxy-2-phosphonoethenyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
    23713
    EN1    		 9 C9 H8 O4 InChI=1S/C9H8O4/c10-7-3-1
    -6(2-4-7)5-8(11)9(12)13/h
    1-5,10-11H,(H,12,13)/b8-5
    +;
    GQYBCIHRWMPOOF-VMPITWQZSA-N    		 c1cc(ccc1C=C(C(=O)O)O)O; OC(=O)C(O)=Cc1c
    cc(O)cc1; OC(=O)\C(O)=C/c1ccc(O)cc1; O=C
    (O)C(/O)=C\c1ccc(O)cc1; c1cc(ccc1/C=C(\C
    (=O)O)/O)O    		 (2E)-2-hydroxy-3-(4-hydroxyphenyl)prop-2-enoic acid
    23714
    EN2    		 2 C17 H18 F N3 O3 InChI=1S/C17H18FN3O3/c1-2
    1-11-13(5-8-15(21)22)17(2
    4)20-10-2-9-19-16(23)12-3
    -6-14(18)7-4-12/h3-8,11H,
    2,9-10H2,1H3,(H,19,23)(H,
    20,24);
    UZLNHXVIIXNLFM-UHFFFAOYSA-N    		 CN1C=C(C=CC1=O)C(=O)NCCCNC(=O)c2ccc(F)cc
    2; CN1C=C(C=CC1=O)C(=O)NCCCNC(=O)c2ccc(c
    c2)F    		 ~{N}-[3-[(4-fluorophenyl)carbonylamino]propyl]-1-methyl-6-oxidanylidene-pyridine-3-carboxamide
    23715
    EN3
    CHEMBL4849357    		 4 C32 H34 N6 O4 S InChI=1S/C32H34N6O4S/c39-
    29-21-23-9-7-12-26(19-23)
    41-17-5-1-2-6-18-42-27-13
    -8-10-24(20-27)22-30(40)3
    4-32-38-37-31(43-32)14-4-
    3-11-25-15-16-28(33-29)36
    -35-25/h1-2,7-10,12-13,15
    -16,19-20H,3-6,11,14,17-1
    8,21-22H2,(H,33,36,39)(H,
    34,38,40)/b2-1+;
    IFQQSJCIINHYQE-OWOJBTEDSA-N    		 O=C1Cc2cccc(OCCC=CCCOc3cccc(CC(=O)Nc4ccc
    (CCCCc5sc(N1)nn5)nn4)c3)c2; c1cc2cc(c1)O
    CCC=CCCOc3cccc(c3)CC(=O)Nc4nnc(s4)CCCCc5
    ccc(nn5)NC(=O)C2; c1cc2cc(c1)OCC/C=C/CCO
    c3cccc(c3)CC(=O)Nc4nnc(s4)CCCCc5ccc(nn5)
    NC(=O)C2; O=C1Cc2cccc(OCC/C=C/CCOc3cccc(
    CC(=O)Nc4ccc(CCCCc5sc(N1)nn5)nn4)c3)c2    		 (E)-15,22-Dioxa-4,11-diaza-5(2,5)-thiadiazola-10(3,6)-pyridazina-1,14(1,3)-dibenzenacyclodocosaphan-18-ene-3,12-dione
    23716
    EN4
    CHEMBL4750325    		 4 C7 H11 N O4 InChI=1S/C7H11NO4/c9-6(7(
    10)11)8(12)5-3-1-2-4-5/h5
    ,12H,1-4H2,(H,10,11);
    LBAXJZMLDPZSOL-UHFFFAOYSA-N    		 C1CCC(C1)N(C(=O)C(=O)O)O; ON(C1CCCC1)C(=
    O)C(O)=O; C(C(=O)N(C1CCCC1)O)(O)=O    		 [cyclopentyl(hydroxy)amino](oxo)acetic acid
    23717
    EN5
    CHEMBL5647050
    ZINC000098208834    		 3 C27 H53 N5 O4 InChI=1S/C27H53N5O4/c28-1
    8-11-5-3-1-2-4-9-16-25(34
    )31-24(21-33)27(36)32-23(
    15-10-12-19-29)26(35)30-2
    0-17-22-13-7-6-8-14-22/h2
    2-24,33H,1-21,28-29H2,(H,
    30,35)(H,31,34)(H,32,36)/
    t23-,24-/m0/s1;
    OVRFOVZVAWIPDE-ZEQRLZLVSA-N    		 NCCCCCCCCCC(=O)N[CH](CO)C(=O)N[CH](CCCCN
    )C(=O)NCCC1CCCCC1; O=C(NC(C(=O)NC(C(=O)N
    CCC1CCCCC1)CCCCN)CO)CCCCCCCCCN; C1CCC(CC
    1)CCNC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)CCCCC
    CCCCN; C1CCC(CC1)CCNC(=O)[C@H](CCCCN)NC(
    =O)[C@H](CO)NC(=O)CCCCCCCCCN; NCCCCCCCCC
    C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)
    NCCC1CCCCC1    		 N-(10-aminodecanoyl)-L-seryl-N-(2-cyclohexylethyl)-L-lysinamide
    23718
    EN6
    CHEMBL4228912    		 3 C24 H22 F3 N3 O3 S InChI=1S/C24H22F3N3O3S/c1
    -14-21(23(33)28-8-9-31)20
    (13-32)30(29-14)19-7-3-5-
    16-12-18(34-22(16)19)11-1
    5-4-2-6-17(10-15)24(25,26
    )27/h2-7,10,12,31-32H,8-9
    ,11,13H2,1H3,(H,28,33);
    VJMRKWPMFQGIPI-UHFFFAOYSA-N    		 Cc1c(c(n(n1)c2cccc3c2sc(c3)Cc4cccc(c4)C(
    F)(F)F)CO)C(=O)NCCO; Cc1nn(c(CO)c1C(=O)N
    CCO)c2cccc3cc(Cc4cccc(c4)C(F)(F)F)sc23    		 N-(2-hydroxyethyl)-5-(hydroxymethyl)-3-methyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-4-carboxamide
    23719
    EN7    		 1 C28 H36 N4 O6 InChI=1S/C28H36N4O6/c1-12
    -7-15-8-16-11-32-18(22(31
    (16)4)20(15)24(34)26(12)3
    7-5)9-17-21(19(32)10-30-2
    8(36)14(3)29)25(35)27(38-
    6)13(2)23(17)33/h7,14,16,
    18-19,22,34H,8-11,29H2,1-
    6H3,(H,30,36)/t14-,16-,18
    -,19-,22-/m0/s1;
    AZDDAJXLYMVMAW-FKTFMUQYSA-N    		 COc1c(C)cc2C[CH]3CN4[CH](CC5=C([CH]4CNC(
    =O)[CH](C)N)C(=O)C(=C(C)C5=O)OC)[CH](N3C
    )c2c1O; COc1c(C)cc2C[C@H]3CN4[C@@H](CC5=
    C([C@@H]4CNC(=O)[C@H](C)N)C(=O)C(=C(C)C5
    =O)OC)[C@H](N3C)c2c1O; Cc1cc2c(c(c1OC)O)
    C3C4CC5=C(C(N4CC(C2)N3C)CNC(=O)C(C)N)C(=
    O)C(=C(C5=O)C)OC; Cc1cc2c(c(c1OC)O)[C@@H
    ]3[C@@H]4CC5=C([C@@H](N4CC(C2)N3C)CNC(=O
    )[C@H](C)N)C(=O)C(=C(C5=O)C)OC    		 Safracin A
    23720
    EN8    		 1 C12 H17 N O4 InChI=1S/C12H17NO4/c1-11(
    14-3)12(2,15-4)17-10-7-8(
    13)5-6-9(10)16-11/h5-7H,1
    3H2,1-4H3/t11-,12-/m1/s1;
    NUAVTOFNYXFNFD-VXGBXAGGSA-N    		 CO[C]1(C)Oc2ccc(N)cc2O[C]1(C)OC; C[C@@]1
    ([C@](Oc2cc(ccc2O1)N)(C)OC)OC; CC1(C(Oc2
    cc(ccc2O1)N)(C)OC)OC; CO[C@]1(C)Oc2ccc(N
    )cc2O[C@@]1(C)OC    		 (2~{R},3~{R})-2,3-dimethoxy-2,3-dimethyl-1,4-benzodioxin-6-amine
    23721
    EN9
    CHEMBL1090771
    DB11893
    ZINC000043202993    		 1 C20 H17 Cl F4 N4 O4 S InChI=1S/C20H17ClF4N4O4S/
    c21-14-3-5-15(6-4-14)34(3
    1,32)29(17(18(26)30)7-8-2
    0(23,24)25)10-13-2-1-12(9
    -16(13)22)19-27-11-33-28-
    19/h1-6,9,11,17H,7-8,10H2
    ,(H2,26,30)/t17-/m1/s1;
    XEAOPVUAMONVLA-QGZVFWFLSA-N    		 NC(=O)[C@@H](CCC(F)(F)F)N(Cc1ccc(cc1F)c2
    nocn2)[S](=O)(=O)c3ccc(Cl)cc3; c1cc(ccc1
    S(=O)(=O)N(Cc2ccc(cc2F)c3ncon3)[C@H](CCC
    (F)(F)F)C(=O)N)Cl; NC(=O)[CH](CCC(F)(F)F
    )N(Cc1ccc(cc1F)c2nocn2)[S](=O)(=O)c3ccc(
    Cl)cc3; c1cc(ccc1S(=O)(=O)N(Cc2ccc(cc2F)
    c3ncon3)C(CCC(F)(F)F)C(=O)N)Cl    		 (2R)-2-[(4-chlorophenyl)sulfonyl-[[2-fluoranyl-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]-5,5,5-tris(fluoranyl)pentanamide
    23722
    ENA
    DB02483    		 13 C23 H27 N7 O14 P2 InChI=1S/C23H27N7O14P2/c2
    4-19(35)11-2-1-4-28(6-11)
    22-17(33)15(31)12(42-22)7
    -40-45(36,37)44-46(38,39)
    41-8-13-16(32)18(34)23(43
    -13)30-10-26-14-20-25-3-5
    -29(20)9-27-21(14)30/h1-6
    ,9-10,12-13,15-18,22-23,3
    1-34H,7-8H2,(H3-,24,35,36
    ,37,38,39)/t12-,13-,15-,1
    6-,17-,18-,22-,23-/m1/s1;
    JCDBQDNBEQHDHK-BSLNIGMPSA-N    		 c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP
    (=O)([O-])OCC3C(C(C(O3)n4cnc5c4nc[n+]6c5
    [nH]cc6)O)O)O)O)C(=O)N; NC(=O)c1ccc[n+](
    c1)[CH]2O[CH](CO[P]([O-])(=O)O[P]([O-])(
    =O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c6[n
    H]cc[n+]6cnc45)[CH](O)[CH]2O; NC(=O)c1cc
    c[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[
    P]([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H
    ]3O)n4cnc5c6[nH]cc[n+]6cnc45)[C@@H](O)[C
    @H]2O; c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]
    ([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@
    @H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4nc[n+]
    6c5[nH]cc6)O)O)O)O)C(=O)N    		 ETHENO-NAD
    23723
    ENB    		 2 C29 H42 N4 O7 InChI=1S/C29H42N4O7/c1-7-
    39-22(34)14-13-21(17-20-1
    5-16-30-25(20)35)31-27(37
    )24(19-11-9-8-10-12-19)32
    -26(36)23(18(2)3)33-28(38
    )40-29(4,5)6/h8-14,18,20-
    21,23-24H,7,15-17H2,1-6H3
    ,(H,30,35)(H,31,37)(H,32,
    36)(H,33,38)/b14-13+/t20-
    ,21?,23-,24-/m0/s1;
    NUDVEHBHDBJSMD-XBEUYHOESA-N    		 CCOC(=O)C=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[
    C@H](c2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)OC
    (C)(C)C; CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C
    (c2ccccc2)NC(=O)C(C(C)C)NC(=O)OC(C)(C)C;
    O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(\C=C\C
    (=O)OCC)CC1C(=O)NCC1)c2ccccc2)C(C)C; CCO
    C(=O)C=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](NC
    (=O)[CH](NC(=O)OC(C)(C)C)C(C)C)c2ccccc2;
    CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=
    O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(
    C)C)c2ccccc2    		 ETHYL (2E,4S)-4-[((2R)-2-{[N-(TERT-BUTOXYCARBONYL)-L-VALYL]AMINO}-2-PHENYLETHANOYL)AMINO]-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENT-2-ENOATE;
    (E)-(S)-4-[(S)-2-((S)-2-TERT-BUTOXYCARBONYLAMINO-3-METHYL-BUTYRYLAMINO)-2-PHENYL-ACETYLAMINO]-5-(2-OXO-PYRROLIDIN-3-YL)-PENT-2-ENOIC ACID ETHYL ESTER
    23724
    ENC
    DB03399
    ZINC000014880747    		 0 C3 H6 N InChI=1S/C3H6N/c1-3-4-2/h
    2H,3H2,1H3/q+1;
    JEGVKBYNUPNGJU-UHFFFAOYSA-N    		 CC[N+]#C; C#[N+]CC ETHYL ISOCYANIDE
    23725
    END
    ZINC000058632967    		 2 C17 H24 O7 InChI=1S/C17H24O7/c18-8-1
    4-9(19)4-5-10-12(23-14)7-
    13-17(24-10)15(20)16-11(2
    2-13)3-1-2-6-21-16/h1-2,4
    -5,9-20H,3,6-8H2/t9-,10+,
    11-,12-,13+,14+,15+,16-,1
    7+/m0/s1;
    VJZKPEAYONAPBB-MRBBLFKKSA-N    		 OC[CH]1O[CH]2C[CH]3O[CH]4CC=CCO[CH]4[CH]
    (O)[CH]3O[CH]2C=C[CH]1O; C1C=CCO[C@H]2[C
    @H]1O[C@@H]3C[C@H]4[C@@H](C=C[C@@H]([C@H
    ](O4)CO)O)O[C@H]3[C@@H]2O; OC[C@H]1O[C@H
    ]2C[C@H]3O[C@H]4CC=CCO[C@@H]4[C@@H](O)[C
    @@H]3O[C@@H]2C=C[C@@H]1O; C1C=CCOC2C1OC3
    CC4C(C=CC(C(O4)CO)O)OC3C2O; O2C(C(O)C=CC
    3OC1C(O)C4OCC=CCC4OC1CC23)CO    		 1,6:5,9:8,12:11,16-TETRAANHYDRO-2,3,4,10,13,14-HEXADEOXY-D-GLYCERO-D-ALLO-D-GULO-HEPTADECA-2,13-DIENITOL
    23726
    ENE
    DB07716    		 2 C22 H30 O8 InChI=1S/C22H30O8/c23-11-
    19-12(24)4-3-6-13-14(28-1
    9)7-8-15-17(27-13)10-18-2
    2(30-15)20(25)21-16(29-18
    )5-1-2-9-26-21/h1-4,7-8,1
    2-25H,5-6,9-11H2/b4-3-/t1
    2-,13+,14-,15+,16-,17-,18
    +,19+,20+,21-,22+/m0/s1;
    VDRIXSJOPKVWKM-HXGIDPQASA-N    		 OC[C@H]1O[C@H]2C=C[C@H]3O[C@@H]4[C@@H](C
    [C@@H]3O[C@@H]2C\C=C/[C@@H]1O)O[C@H]5CC=
    CCO[C@@H]5[C@H]4O; O3C1C(OC(CO)C(O)C=CC1
    )C=CC4OC2C(O)C5OCC=CCC5OC2CC34; OC[CH]1O
    [CH]2C=C[CH]3O[CH]4[CH](C[CH]3O[CH]2CC=C
    [CH]1O)O[CH]5CC=CCO[CH]5[CH]4O; C1C=CCOC
    2C1OC3CC4C(C=CC5C(O4)CC=CC(C(O5)CO)O)OC3
    C2O; C1C=CCO[C@H]2[C@H]1O[C@@H]3C[C@H]4[
    C@@H](C=C[C@H]5[C@H](O4)C\C=C/[C@@H]([C@
    H](O5)CO)O)O[C@H]3[C@@H]2O    		 (4Z)-2,8:7,12:11,15:14,18:17,22-PENTAANHYDRO-4,5,6,9,10,13,19,20,21-NONADEOXY-D-ARABINO-D-ALLO-D-ALLO-DOCOSA-4,9,20-TRIENITOL
    23727
    ENF    		 1 C41 H79 N5 O5 InChI=1S/C41H75N5O5/c1-2-
    3-4-5-6-7-8-9-11-14-20-28
    -38(48)43-32-24-16-13-10-
    12-15-21-29-39(49)45-37(3
    4-47)41(51)46-36(27-22-23
    -31-42)40(50)44-33-30-35-
    25-18-17-19-26-35/h5-6,10
    ,12,35-37,47H,2-4,7-9,11,
    13-34,42H2,1H3,(H,43,48)(
    H,44,50)(H,45,49)(H,46,51
    )/b6-5+,12-10+/t36-,37-/m
    0/s1;
    QIQBRVNLNJERKS-FBKDKWTRSA-N    		 CCCCCCCCCCCCCC(=O)NCCCCCCCCCC(=O)NC(CO)C
    (=O)NC(CCCCN)C(=O)NCCC1CCCCC1; CCCCCCCCC
    CCCCC(=O)NCCCCCCCCCC(=O)N[CH](CO)C(=O)N[
    CH](CCCCN)C(=O)NCCC1CCCCC1; O=C(NCCCC/C=
    C/CCCC(=O)NC(C(=O)NC(C(=O)NCCC1CCCCC1)CC
    CCN)CO)CCCCCCC/C=C/CCCC; CCCCCCCCCCCCCC(
    =O)NCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H
    ](CCCCN)C(=O)NCCC1CCCCC1    		 N-{(5E)-10-[(9E)-tetradec-9-enoylamino]dec-5-enoyl}-L-seryl-N-(2-cyclohexylethyl)-L-lysinamide
    23728
    ENG    		 1 C10 H7 Br O5 InChI=1S/C10H7BrO5/c11-7-
    3-5(12)1-2-6(7)8(13)4-9(1
    4)10(15)16/h1-4,12,14H,(H
    ,15,16)/b9-4-;
    BKCCNPMATLFQGU-WTKPLQERSA-N    		 c1cc(c(cc1O)Br)C(=O)C=C(C(=O)O)O; c1cc(O
    )cc(c1C([C@H]=C(C(O)=O)O)=O)Br; Oc1ccc(c
    (Br)c1)C(=O)C=C(O)C(O)=O; Oc1ccc(c(Br)c1
    )C(=O)\C=C(O)\C(O)=O    		 (2Z)-4-(2-bromo-4-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid
    23729
    ENH
    ZINC000002047320    		 1 C10 H5 Cl6 N O2 InChI=1S/C10H5Cl6NO2/c1-1
    7-6(18)2-3(7(17)19)9(14)5
    (12)4(11)8(2,13)10(9,15)1
    6/h2-3H,1H3/t2-,3+,8+,9-;
    DKILHSLDAKXHHE-ASQNABRVSA-N    		 CN1C(=O)[CH]2[CH](C1=O)[C]3(Cl)C(=C(Cl)[
    C]2(Cl)C3(Cl)Cl)Cl; ClC1=C(Cl)C3(Cl)C(Cl
    )(Cl)C1(Cl)C2C(=O)N(C(=O)C23)C; CN1C(=O)
    [C@H]2[C@@H](C1=O)[C@]3(C(=C([C@@]2(C3(C
    l)Cl)Cl)Cl)Cl)Cl; CN1C(=O)[C@@H]2[C@H](C
    1=O)[C@]3(Cl)C(=C(Cl)[C@@]2(Cl)C3(Cl)Cl)
    Cl; CN1C(=O)C2C(C1=O)C3(C(=C(C2(C3(Cl)Cl
    )Cl)Cl)Cl)Cl    		 1,7,8,9,10,10-HEXACHLORO-4-METHYL-4-AZA-TRICYCLO[5.2.1.0(2,6)]DEC-8-ENE-3,5-DIONE
    23730
    ENJ    		 3 C12 H16 N O11 P S3 InChI=1S/C12H16NO11PS3/c1
    4-8-7(3-23-25(17,18)19)24
    -11(9(8)15)13-1-5(4-26)10
    (28(20,21)22)6(2-13)12(16
    )27/h1-2,4,7-11,14-15H,3H
    2,(H,16,27)(H2,17,18,19)(
    H,20,21,22)/t7-,8-,9-,10-
    ,11-/m1/s1;
    FKDLUCDJXJAWIJ-ISUQUUIWSA-N    		 C1=C(C(C(=CN1C2C(C(C(O2)COP(=O)(O)O)O)O)
    C(=O)S)S(=O)(=O)O)C=S; O[CH]1[CH](O)[CH]
    (O[CH]1CO[P](O)(O)=O)N2C=C(C=S)[CH](C(=C
    2)C(S)=O)[S](O)(=O)=O; O=C(C1=CN(C=C(C=S
    )C1S(=O)(=O)O)C2OC(C(C2O)O)COP(O)(O)=O)S
    ; C1=C([C@H](C(=CN1[C@H]2[C@@H]([C@@H]([
    C@H](O2)COP(=O)(O)O)O)O)C(=O)S)S(=O)(=O)
    O)C=S; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO
    [P](O)(O)=O)N2C=C(C=S)[C@H](C(=C2)C(S)=O
    )[S](O)(=O)=O    		 (4S)-5-methanethioyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-4-sulfo-1,4-dihydropyridine-3-carbothioic S-acid
    23731
    ENK
    ZINC000003882675    		 2 C9 H9 N3 O InChI=1S/C9H9N3O/c10-6-8-
    11-9(12-13-8)7-4-2-1-3-5-
    7/h1-5H,6,10H2;
    QFBMJBDECSEYCZ-UHFFFAOYSA-N    		 c1ccc(cc1)c2nc(on2)CN; NCc1onc(n1)c2cccc
    c2    		 (3-phenyl-1,2,4-oxadiazol-5-yl)methanamine
    23732
    ENL
    CHEMBL428650
    ZINC000003872447    		 6 C8 H10 O5 InChI=1S/C8H10O5/c9-7(10)
    5-3-1-2-4(13-3)6(5)8(11)1
    2/h3-6H,1-2H2,(H,9,10)(H,
    11,12)/t3-,4+,5-,6+;
    GXEKYRXVRROBEV-FBXFSONDSA-N    		 C1CC2C(C(C1O2)C(=O)O)C(=O)O; OC(=O)[C@H]
    1[C@@H]2CC[C@@H](O2)[C@H]1C(O)=O; C1C[C@
    @H]2[C@H]([C@H]([C@H]1O2)C(=O)O)C(=O)O;
    O=C(O)C1C(C(=O)O)C2OC1CC2; OC(=O)[CH]1[C
    H]2CC[CH](O2)[CH]1C(O)=O    		 (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid;
    Endothall
    23733
    ENM
    CHEMBL485835
    DB07717
    ZINC000016052389    		 1 C27 H36 F2 O3 InChI=1S/C27H36F2O3/c1-26
    -8-6-21(30)14-18(26)2-3-2
    2-23(26)7-9-27(24(22)4-5-
    25(27)31)10-11-32-16-17-1
    2-19(28)15-20(29)13-17/h1
    2-13,15,18,22-25,31H,2-11
    ,14,16H2,1H3/t18-,22+,23-
    ,24-,25-,26-,27+/m0/s1;
    AJODXHGZHBERGJ-JLYQOUBASA-N    		 C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC
    [C@]4([C@H]3CC[C@@H]4O)CCOCc5cc(cc(c5)F)
    F; C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]
    2CC[C@]4(CCOCc5cc(F)cc(F)c5)[C@@H](O)CC[
    C@@H]34; Fc1cc(cc(F)c1)COCCC35C(C2CCC4C(
    C2CC3)(C)CCC(=O)C4)CCC5O; C[C]12CCC(=O)C
    [CH]1CC[CH]3[CH]2CC[C]4(CCOCc5cc(F)cc(F)
    c5)[CH](O)CC[CH]34; CC12CCC(=O)CC1CCC3C2
    CCC4(C3CCC4O)CCOCc5cc(cc(c5)F)F    		 (5S,8R,9S,10S,13R,14S,17S)-13-{2-[(3,5-DIFLUOROBENZYL)OXY]ETHYL}-17-HYDROXY-10-METHYLHEXADECAHYDRO-3H-CYCLOPENTA[A]PHENANTHREN-3-ONE
    23734
    ENN
    CHEMBL4160149
    ZINC000027489295    		 3 C11 H14 Cl2 N2 O3 S InChI=1S/C11H14Cl2N2O3S/c
    1-2-3-4-15-11(16)7-5-10(1
    9(14,17)18)9(13)6-8(7)12/
    h5-6H,2-4H2,1H3,(H,15,16)
    (H2,14,17,18);
    KRIUYRKSVUBELV-UHFFFAOYSA-N    		 CCCCNC(=O)c1cc(c(cc1Cl)Cl)S(=O)(=O)N; CC
    CCNC(=O)c1cc(c(Cl)cc1Cl)[S](N)(=O)=O    		 ~{N}-butyl-2,4-bis(chloranyl)-5-sulfamoyl-benzamide
    23735
    ENO
    CHEMBL607712
    DB07718
    ZINC000000895711    		 39 C9 H8 O4 InChI=1S/C9H8O4/c10-7-3-1
    -6(2-4-7)5-8(11)9(12)13/h
    1-4,10H,5H2,(H,12,13);
    KKADPXVIOXHVKN-UHFFFAOYSA-N    		 OC(=O)C(=O)Cc1ccc(O)cc1; O=C(O)C(=O)Cc1c
    cc(O)cc1; c1cc(ccc1CC(=O)C(=O)O)O    		 3-(4-HYDROXY-PHENYL)PYRUVIC ACID;
    HPP
    23736
    ENP
    DB03732
    ZINC000024631640    		 3 C17 H24 N5 O17 P3 InChI=1S/C17H24N5O17P3/c2
    3-10-7(37-17(26)12(10)25)
    3-34-41(30,31)39-42(32,33
    )35-4-8-11(24)13(38-40(27
    ,28)29)16(36-8)22-6-19-9-
    14-18-1-2-21(14)5-20-15(9
    )22/h1-2,5-8,10-13,16-17,
    23-26H,3-4H2,(H,30,31)(H,
    32,33)(H2,27,28,29)/t7-,8
    -,10-,11-,12-,13-,16-,17-
    /m1/s1;
    KWEQFQACRLGUSH-QJWJOKBXSA-N    		 O[C@@H]1O[C@H](CO[P@@](O)(=O)O[P@@](O)(=
    O)OC[C@H]2O[C@H]([C@H](O[P](O)(O)=O)[C@@
    H]2O)n3cnc4c5nccn5cnc34)[C@@H](O)[C@H]1O
    ; c1cn2cnc3c(c2n1)ncn3[C@H]4[C@@H]([C@@H
    ]([C@H](O4)CO[P@@](=O)(O)O[P@@](=O)(O)OC
    [C@@H]5[C@H]([C@H]([C@@H](O5)O)O)O)O)OP(
    =O)(O)O; c1cn2cnc3c(c2n1)ncn3C4C(C(C(O4)
    COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)O)O)O)O)
    OP(=O)(O)O; O[CH]1O[CH](CO[P](O)(=O)O[P]
    (O)(=O)OC[CH]2O[CH]([CH](O[P](O)(O)=O)[C
    H]2O)n3cnc4c5nccn5cnc34)[CH](O)[CH]1O; O
    =P(O)(O)OC4C(O)C(OC4n2c3ncn1ccnc1c3nc2)C
    OP(=O)(O)OP(=O)(O)OCC5OC(O)C(O)C5O    		 ETHENO-NADP
    23737
    ENQ    		 2 C17 H22 N5 O14 P2 InChI=1S/C17H23N5O14P2/c2
    3-10-7(3-32-37(28,29)36-3
    8(30,31)33-4-8-11(24)13(2
    6)17(27)35-8)34-16(12(10)
    25)22-6-19-9-14-18-1-2-21
    (14)5-20-15(9)22/h1-2,5-8
    ,10-13,16-17,23-27H,3-4H2
    ,(H2,28,29,30,31)/p-1/t7-
    ,8-,10-,11-,12-,13-,16-,1
    7-/m1/s1;
    YOABXPSQFWZTMU-QJWJOKBXSA-M    		 c1c[n+]2cnc3c(c2[nH]1)ncn3[C@H]4[C@@H]([
    C@@H]([C@H](O4)COP(=O)([O-])OP(=O)([O-])
    OC[C@@H]5[C@H]([C@H]([C@@H](O5)O)O)O)O)O
    ; O[C@@H]1O[C@H](CO[P]([O-])(=O)O[P]([O-
    ])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3
    cnc4c5[nH]cc[n+]5cnc34)[C@@H](O)[C@H]1O;
    O[CH]1O[CH](CO[P]([O-])(=O)O[P]([O-])(=
    O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c5[nH
    ]cc[n+]5cnc34)[CH](O)[CH]1O; c1c[n+]2cnc
    3c(c2[nH]1)ncn3C4C(C(C(O4)COP(=O)([O-])O
    P(=O)([O-])OCC5C(C(C(O5)O)O)O)O)O    		 [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-imidazo[2,1-f]purin-6-ium-3-yl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-oxidanidyl-oxolan-2-yl]methyl phosphate
    23738
    ENR
    CHEMBL5417488    		 1 C27 H30 N2 O4 S InChI=1S/C27H30N2O4S/c1-5
    -29-25-13-9-20(15-23(25)2
    4-16-21(33-18(3)4)10-14-2
    6(24)29)27(30)28-17-19-7-
    11-22(12-8-19)34(31,32)6-
    2/h7-16,18H,5-6,17H2,1-4H
    3,(H,28,30);
    ATOIOYVURMTRSQ-UHFFFAOYSA-N    		 CCn1c2ccc(cc2c3c1ccc(c3)OC(C)C)C(=O)NCc4
    ccc(cc4)S(=O)(=O)CC; CCn1c2ccc(OC(C)C)cc
    2c3cc(ccc13)C(=O)NCc4ccc(cc4)[S](=O)(=O)
    CC    		 9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]-6-propan-2-yloxy-carbazole-3-carboxamide
    23739
    ENS
    CHEMBL459141
    ZINC000003955434    		 2 C25 H29 Cl N6 O4 InChI=1S/C25H29ClN6O4/c1-
    36-25(35)17(13-27)23(29-1
    9-9-6-7-16-18(26)14-28-22
    (16)19)30-20-8-2-3-12-32(
    24(20)34)15-21(33)31-10-4
    -5-11-31/h6-7,9,14,20,28-
    30H,2-5,8,10-12,15H2,1H3/
    b23-17+/t20-/m0/s1;
    QDGDCWKBZPDHTQ-UZXYXVAJSA-N    		 N#C/C(C(=O)OC)=C(\NC2C(=O)N(CC(=O)N1CCCC
    1)CCCC2)Nc3cccc4c3ncc4Cl; COC(=O)C(/C#N)
    =C(N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)\Nc3c
    ccc4c(Cl)c[nH]c34; COC(=O)C(=C(Nc1cccc2c
    1[nH]cc2Cl)NC3CCCCN(C3=O)CC(=O)N4CCCC4)C
    #N; COC(=O)C(=C(Nc1cccc2c1[nH]cc2Cl)N[C@
    H]3CCCCN(C3=O)CC(=O)N4CCCC4)C#N; COC(=O)
    C(C#N)=C(N[CH]1CCCCN(CC(=O)N2CCCC2)C1=O)
    Nc3cccc4c(Cl)c[nH]c34    		 methyl (2Z)-3-[(3-chloro-1H-indol-7-yl)amino]-2-cyano-3-{[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino}acrylate;
    methyl (2Z)-3-[(3-chloro-1H-indol-7-yl)amino]-2-cyano-3-{[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino}prop-2-e noate
    23740
    ENT
    DB07719
    ZINC000014952656    		 1 C16 H23 N3 O6 S InChI=1S/C16H23N3O6S/c1-1
    6(2,3)25-15(21)19-9-11-7-
    12(18-26(22,23)24)6-5-10(
    11)8-13(19)14(20)17-4/h5-
    7,13,18H,8-9H2,1-4H3,(H,1
    7,20)(H,22,23,24)/t13-/m1
    /s1;
    PPSSYXOFPICMQD-CYBMUJFWSA-N    		 CC(C)(C)OC(=O)N1Cc2cc(ccc2CC1C(=O)NC)NS(
    =O)(=O)O; CNC(=O)[CH]1Cc2ccc(N[S](O)(=O)
    =O)cc2CN1C(=O)OC(C)(C)C; CC(C)(C)OC(=O)N
    1Cc2cc(ccc2C[C@@H]1C(=O)NC)NS(=O)(=O)O;
    CNC(=O)[C@H]1Cc2ccc(N[S](O)(=O)=O)cc2CN1
    C(=O)OC(C)(C)C; O=S(=O)(O)Nc1ccc2c(c1)CN
    (C(=O)OC(C)(C)C)C(C(=O)NC)C2    		 3(R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER
    23741
    ENU    		 1 C30 H34 N2 O4 S InChI=1S/C30H34N2O4S/c1-3
    -32-28-16-12-22(30(33)31-
    20-21-10-14-25(15-11-21)3
    7(34,35)4-2)18-26(28)27-1
    9-24(13-17-29(27)32)36-23
    -8-6-5-7-9-23/h10-19,23H,
    3-9,20H2,1-2H3,(H,31,33);
    XJCREIMPADNIDU-UHFFFAOYSA-N    		 CCn1c2ccc(OC3CCCCC3)cc2c4cc(ccc14)C(=O)N
    Cc5ccc(cc5)[S](=O)(=O)CC; CCn1c2ccc(cc2c
    3c1ccc(c3)OC4CCCCC4)C(=O)NCc5ccc(cc5)S(=
    O)(=O)CC    		 6-cyclohexyloxy-9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide
    23742
    ENV
    ZINC000058650412    		 4 C14 H25 F N2 O5 InChI=1S/C14H25FN2O5/c1-1
    4(2,9-18)12(21)13(22)17-7
    -5-11(20)16-6-3-4-10(19)8
    -15/h12,18,21H,3-9H2,1-2H
    3,(H,16,20)(H,17,22)/t12-
    /m0/s1;
    FTHCNOQGZZPFFG-LBPRGKRZSA-N    		 CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCCC(=O)CF)
    O; CC(C)(CO)C(C(=O)NCCC(=O)NCCCC(=O)CF)O
    ; CC(C)(CO)[CH](O)C(=O)NCCC(=O)NCCCC(=O)
    CF; CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCCC
    (=O)CF; O=C(NCCC(=O)NCCCC(=O)CF)C(O)C(C)
    (C)CO    		 (2R)-N-{3-[(5-fluoro-4-oxopentyl)amino]-3-oxopropyl}-2,4-dihydroxy-3,3-dimethylbutanamide;
    Fluoroacetyl carba(dethia)-pantetheine
    23743
    ENW
    ZINC000058650414    		 4 C13 H23 F N2 O6 InChI=1S/C13H23FN2O6/c1-1
    3(2,8-17)11(20)12(21)16-4
    -3-9(18)15-5-6-22-10(19)7
    -14/h11,17,20H,3-8H2,1-2H
    3,(H,15,18)(H,16,21)/t11-
    /m1/s1;
    ONWRIDRSVIZQIL-LLVKDONJSA-N    		 CC(C)(CO)[C@@H](C(=O)NCCC(=O)NCCOC(=O)CF
    )O; CC(C)(CO)C(C(=O)NCCC(=O)NCCOC(=O)CF)
    O; CC(C)(CO)[C@H](O)C(=O)NCCC(=O)NCCOC(=
    O)CF; O=C(OCCNC(=O)CCNC(=O)C(O)C(C)(C)CO
    )CF; CC(C)(CO)[CH](O)C(=O)NCCC(=O)NCCOC(
    =O)CF    		 2-({N-[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl fluoroacetate;
    Fluoroacetyl oxa(dethia)-pantetheine
    23744
    ENX
    ZINC000098208838    		 5 C33 H45 Cl2 N O11 InChI=1S/C33H45Cl2NO11/c1
    -4-5-13-26(47-33(36)45)29
    (35)24(38)18-25(39)31(42)
    30(41)20(3)22(34)12-8-6-1
    0-19(2)11-7-9-14-28(40)46
    -27-17-21(32(43)44)15-16-
    23(27)37/h5-14,20-21,23-2
    4,26-27,29-31,37-38,41-42
    H,4,15-18H2,1-3H3,(H2,36,
    45)(H,43,44)/b8-6+,11-7+,
    13-5+,14-9+,19-10+,22-12-
    /t20-,21+,23+,24-,26-,27-
    ,29+,30-,31-/m1/s1;
    IWBADCVFZDCUTN-OCXJTLLTSA-N    		 CC\C=C\[C@@H](OC(N)=O)[C@@H](Cl)[C@H](O)
    CC(=O)[C@@H](O)[C@H](O)[C@H](C)\C(Cl)=C\
    C=C\C=C(C)\C=C\C=C\C(=O)O[C@@H]1C[C@H](C
    C[C@@H]1O)C(O)=O; O=C(OC1CC(C(=O)O)CCC1O
    )\C=C\C=C\C(=C\C=C\C=C(/Cl)C(C)C(O)C(O)C
    (=O)CC(O)C(Cl)C(OC(=O)N)/C=C/CC)C; CC/C=
    C/[C@H]([C@H]([C@@H](CC(=O)[C@H]([C@@H](
    [C@H](C)/C(=C/C=C/C=C(\C)/C=C/C=C/C(=O)O
    [C@@H]1C[C@H](CC[C@@H]1O)C(=O)O)/Cl)O)O)
    O)Cl)OC(=O)N; CCC=C[CH](OC(N)=O)[CH](Cl)
    [CH](O)CC(=O)[CH](O)[CH](O)[CH](C)C(Cl)=
    CC=CC=C(C)C=CC=CC(=O)O[CH]1C[CH](CC[CH]1
    O)C(O)=O; CCC=CC(C(C(CC(=O)C(C(C(C)C(=CC
    =CC=C(C)C=CC=CC(=O)OC1CC(CCC1O)C(=O)O)Cl
    )O)O)O)Cl)OC(=O)N    		 ENACYLOXIN IIA
    23745
    ENY    		 1 C15 H12 O5 InChI=1S/C15H12O5/c1-20-1
    2-5-4-9-6-11(3-2-10(9)7-1
    2)13(16)8-14(17)15(18)19/
    h2-8,17H,1H3,(H,18,19)/b1
    4-8-;
    GXCSYGHKRWPUNE-ZSOIEALJSA-N    		 COc1ccc2cc(ccc2c1)C(=O)C=C(C(=O)O)O; COc
    1ccc2cc(ccc2c1)C(=O)C=C(O)C(O)=O; COc1cc
    c2cc(ccc2c1)C(=O)/C=C(/C(=O)O)\O; COc1cc
    c2cc(ccc2c1)C(=O)/C=C(O)/C(O)=O; c1(C(/C
    =C(/C(O)=O)O)=O)ccc2cc(ccc2c1)OC    		 (2Z)-2-hydroxy-4-(6-methoxynaphthalen-2-yl)-4-oxobut-2-enoic acid
    23746
    ENZ    		 1 C15 H15 N3 O InChI=1S/C15H15N3O/c1-11-
    14(12-7-3-2-4-8-12)15(19)
    18(17-11)13-9-5-6-10-16-1
    3/h2-11,14,17H,1H3/t11-,1
    4+/m1/s1;
    WTUXNFZMAWODGB-RISCZKNCSA-N    		 CC1C(C(=O)N(N1)c2ccccn2)c3ccccc3; C[CH]1
    NN(C(=O)[CH]1c2ccccc2)c3ccccn3; CC1[C@H]
    (C(=O)N(N1)c2ccccn2)c3ccccc3; C[C@H]1NN(
    C(=O)[C@@H]1c2ccccc2)c3ccccn3    		 (4~{R})-5-methyl-4-phenyl-2-pyridin-2-yl-pyrazolidin-3-one
    23747
    EO0
    CHEMBL4216752    		 1 C24 H24 N2 O3 S InChI=1S/C24H24N2O3S/c1-3
    -26-22-8-6-5-7-20(22)21-1
    5-18(11-14-23(21)26)24(27
    )25-16-17-9-12-19(13-10-1
    7)30(28,29)4-2/h5-15H,3-4
    ,16H2,1-2H3,(H,25,27);
    KZKZVXAMNPTZPQ-UHFFFAOYSA-N    		 CCn1c2ccccc2c3c1ccc(c3)C(=O)NCc4ccc(cc4)
    S(=O)(=O)CC; CCn1c2ccccc2c3cc(ccc13)C(=O
    )NCc4ccc(cc4)[S](=O)(=O)CC    		 9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide
    23748
    EO1
    CHEMBL4174669    		 1 C25 H23 N7 O2 InChI=1S/C25H23N7O2/c1-12
    -21(13(2)34-31-12)17-10-1
    8-16(11-20(17)33-5)22-24(
    28-18)26-14(3)27-25(22)29
    -23-15-8-6-7-9-19(15)32(4
    )30-23/h6-11H,1-5H3,(H2,2
    6,27,28,29,30);
    MQUZTKXBCFOZRW-UHFFFAOYSA-N    		 Cc1c(c(on1)C)c2cc3c(cc2OC)c4c([nH]3)nc(n
    c4Nc5c6ccccc6n(n5)C)C; COc1cc2c([nH]c3nc
    (C)nc(Nc4nn(C)c5ccccc45)c23)cc1c6c(C)onc
    6C; c6(c(c1c(OC)cc5c(c1)nc2c5c(nc(n2)C)N
    c4c3c(cccc3)n(C)n4)c(C)no6)C    		 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1-methyl-1H-indazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine
    23749
    EO2
    ZINC000002046241    		 0 C6 H11 N O2 InChI=1S/C6H11NO2/c1-4(2)
    3-5(7)6(8)9/h5H,1,3,7H2,2
    H3,(H,8,9)/t5-/m0/s1;
    PABWDKROPVYJBH-YFKPBYRVSA-N    		 CC(=C)C[C@@H](C(=O)O)N; CC(=C)C[C@H](N)C
    (O)=O; CC(=C)CC(C(=O)O)N; CC(=C)C[CH](N)
    C(O)=O    		 4,5-Dehydro-L-leucine
    23750
    EO3
    CHEMBL1173474
    ZINC000006920378    		 3 C22 H44 O2 InChI=1S/C22H44O2/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18-19-20-21-22
    (23)24/h2-21H2,1H3,(H,23,
    24);
    UKMSUNONTOPOIO-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCCCCCCCC(=O)O; CCCCCCCCCCC
    CCCCCCCCCCC(O)=O    		 docosanoic acid;
    Behenic acid
    23751
    EO4
    CHEMBL4173488    		 1 C24 H25 N7 O2 InChI=1S/C24H25N7O2/c1-11
    -21(12(2)33-30-11)16-8-18
    -15(9-19(16)32-5)22-23(27
    -18)25-13(3)26-24(22)28-2
    0-10-17(14-6-7-14)29-31(2
    0)4/h8-10,14H,6-7H2,1-5H3
    ,(H2,25,26,27,28);
    JIYPVUCBRQNICX-UHFFFAOYSA-N    		 Cc1c(c(on1)C)c2cc3c(cc2OC)c4c([nH]3)nc(n
    c4Nc5cc(nn5C)C6CC6)C; c1(c(C)noc1C)c2cc6
    c(cc2OC)c5c(nc(nc5Nc3n(nc(c3)C4CC4)C)C)n
    6; COc1cc2c([nH]c3nc(C)nc(Nc4cc(nn4C)C5C
    C5)c23)cc1c6c(C)onc6C    		 N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
    23752
    EO5
    CHEMBL4166977    		 1 C28 H26 N8 O4 S InChI=1S/C28H26N8O4S/c1-1
    6-9-10-35-24(16)28(38)36(
    20-7-5-4-6-8-20)27(33-35)
    17(2)32-26-23-22(14-29-25
    (23)30-15-31-26)18-11-19(
    13-21(37)12-18)34-41(3,39
    )40/h4-15,17,34,37H,1-3H3
    ,(H2,29,30,31,32)/t17-/m0
    /s1;
    AYLIBFXIKSYUIG-KRWDZBQOSA-N    		 Cc1ccn2c1C(=O)N(C(=N2)C(C)Nc3c4c(c[nH]c4
    ncn3)c5cc(cc(c5)O)NS(=O)(=O)C)c6ccccc6;
    C[C@H](Nc1ncnc2[nH]cc(c3cc(O)cc(N[S](C)(
    =O)=O)c3)c12)C4=Nn5ccc(C)c5C(=O)N4c6cccc
    c6; C[CH](Nc1ncnc2[nH]cc(c3cc(O)cc(N[S](
    C)(=O)=O)c3)c12)C4=Nn5ccc(C)c5C(=O)N4c6c
    cccc6; Cc1ccn2c1C(=O)N(C(=N2)[C@H](C)Nc3
    c4c(c[nH]c4ncn3)c5cc(cc(c5)O)NS(=O)(=O)C
    )c6ccccc6    		 ~{N}-[3-[4-[[(1~{S})-1-(5-methyl-4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7~{H}-pyrrolo[ 2,3-d]pyrimidin-5-yl]-5-oxidanyl-phenyl]methanesulfonamide;
    LASW1976
    23753
    EO6    		 2 C23 H37 N5 O8 S InChI=1S/C23H37N5O8S/c1-1
    4(2)9-17(27-22(32)36-16-1
    1-23(12-16)4-7-28(13-24)8
    -5-23)20(30)26-18(21(31)3
    7(33,34)35)10-15-3-6-25-1
    9(15)29/h14-18,21,31H,3-1
    2H2,1-2H3,(H,25,29)(H,26,
    30)(H,27,32)(H,33,34,35)/
    t15-,17-,18-,21+/m0/s1;
    CSWBWWIUTWLAOZ-QUJKESNLSA-N    		 CC(C)C[C@H](NC(=O)OC1CC2(CCN(CC2)C#N)C1)
    C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S]
    (O)(=O)=O; CC(C)C[CH](NC(=O)OC1CC2(CCN(C
    C2)C#N)C1)C(=O)N[CH](C[CH]3CCNC3=O)[CH](
    O)[S](O)(=O)=O; CC(C)C[C@@H](C(=O)N[C@@H
    ](C[C@@H]1CCNC1=O)[C@H](O)S(=O)(=O)O)NC(
    =O)OC2CC3(C2)CCN(CC3)C#N; O=C1NCCC1CC(NC
    (=O)C(CC(C)C)NC(=O)OC1CC2(CCN(CC2)C#N)C1
    )C(O)S(=O)(=O)O; CC(C)CC(C(=O)NC(CC1CCNC
    1=O)C(O)S(=O)(=O)O)NC(=O)OC2CC3(C2)CCN(C
    C3)C#N    		 (1R,2S)-2-[(N-{[(7-cyano-7-azaspiro[3.5]nonan-2-yl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    23754
    EO7
    CHEMBL3250749    		 1 C10 H13 Cl N6 O6 S InChI=1S/C10H13ClN6O6S/c1
    1-10-15-7(12)4-8(16-10)17
    (2-14-4)9-6(19)5(18)3(23-
    9)1-22-24(13,20)21/h2-3,5
    -6,9,18-19H,1H2,(H2,12,15
    ,16)(H2,13,20,21)/t3-,5-,
    6-,9-/m1/s1;
    JHUGCRSKMUFKHR-UUOKFMHZSA-N    		 c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H]
    (O3)COS(=O)(=O)N)O)O)Cl)N; Nc1nc(Cl)nc2n
    (cnc12)[C@@H]3O[C@H](CO[S](N)(=O)=O)[C@@
    H](O)[C@H]3O; c2n(c1c(c(nc(n1)Cl)N)n2)C3
    C(C(C(O3)COS(N)(=O)=O)O)O; c1nc2c(nc(nc2
    n1C3C(C(C(O3)COS(=O)(=O)N)O)O)Cl)N; Nc1n
    c(Cl)nc2n(cnc12)[CH]3O[CH](CO[S](N)(=O)=
    O)[CH](O)[CH]3O    		 2-chloro-5'-O-sulfamoyladenosine
    23755
    EO8    		 1 C15 H9 N O7 InChI=1S/C15H9NO7/c17-13(
    9-3-1-2-4-10(9)14(18)19)8
    -5-6-11(15(20)21)12(7-8)1
    6(22)23/h1-7H,(H,18,19)(H
    ,20,21);
    WDYTXQOHLZPDFS-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)c2ccc(c(c2)[N+](=O)[O-])
    C(=O)O)C(=O)O; OC(=O)c1ccccc1C(=O)c2ccc(
    C(O)=O)c(c2)[N+]([O-])=O    		 4-(2-carboxyphenyl)carbonyl-2-nitro-benzoic acid
    23756
    EO9
    ZINC000199226832    		 1 C9 H11 B F2 N O4 InChI=1S/C9H11BF2NO4/c1-5
    (10(15,16)17)13-9(14)8-6(
    11)3-2-4-7(8)12/h2-5,15-1
    7H,1H3,(H,13,14)/q-1/t5-/
    m1/s1;
    QINJDAAOPMYOAS-RXMQYKEDSA-N    		 C[CH](NC(=O)c1c(F)cccc1F)[B-](O)(O)O; C[
    C@@H](NC(=O)c1c(F)cccc1F)[B-](O)(O)O; [B
    -](C(C)NC(=O)c1c(cccc1F)F)(O)(O)O; [B-](
    [C@@H](C)NC(=O)c1c(cccc1F)F)(O)(O)O    		 [(1S)-1-[(2,6-difluorophenyl)carbonylamino]ethyl]-trihydroxy-boron
    23757
    EOA
    ZINC000001562004    		 0 C9 H11 N O InChI=1S/C9H11NO/c11-8-10
    -7-6-9-4-2-1-3-5-9/h1-5,8
    H,6-7H2,(H,10,11);
    NOOOMJZHMKSKBF-UHFFFAOYSA-N    		 O=CNCCc1ccccc1; c1ccc(cc1)CCNC=O N-PHENETHYL-FORMAMIDE
    23758
    EOB
    ZINC000024799401    		 2 C10 H14 N2 O8 P2 InChI=1S/C10H14N2O8P2/c13
    -9(5-21(15,16)17)11-7-2-1
    -3-8(4-7)12-10(14)6-22(18
    ,19)20/h1-4H,5-6H2,(H,11,
    13)(H,12,14)(H2,15,16,17)
    (H2,18,19,20);
    BHGKTXYPXMTFLT-UHFFFAOYSA-N    		 O[P](O)(=O)CC(=O)Nc1cccc(NC(=O)C[P](O)(O
    )=O)c1; O=C(Nc1cccc(c1)NC(=O)CP(=O)(O)O)
    CP(=O)(O)O; c1cc(cc(c1)NC(=O)CP(=O)(O)O)
    NC(=O)CP(=O)(O)O    		 {1,3-PHENYLENEBIS[IMINO(2-OXOETHANE-2,1-DIYL)]}BIS(PHOSPHONIC ACID);
    2,2'-(1,3-PHENYLENEBIS(AZANEDIYL))BIS(2-OXOETHANE-2,1DIYL)DIPHOSPHONIC ACID
    23759
    EOC
    CHEMBL3885329    		 1 C23 H31 N3 O4 InChI=1S/C23H31N3O4/c1-16
    (2)13-20(26-21(28)11-10-1
    7-7-4-3-5-8-17)23(30)25-1
    9(15-27)14-18-9-6-12-24-2
    2(18)29/h3-5,7-8,10-11,15
    -16,18-20H,6,9,12-14H2,1-
    2H3,(H,24,29)(H,25,30)(H,
    26,28)/b11-10+/t18-,19-,2
    0-/m0/s1;
    PGSZEJLOKWOQSW-VRXHGMAYSA-N    		 CC(C)CC(C(=O)NC(CC1CCCNC1=O)C=O)NC(=O)C=
    Cc2ccccc2; CC(C)C[C@@H](C(=O)N[C@@H](C[C
    @@H]1CCCNC1=O)C=O)NC(=O)/C=C/c2ccccc2; C
    C(C)C[CH](NC(=O)C=Cc1ccccc1)C(=O)N[CH](C
    [CH]2CCCNC2=O)C=O; CC(C)C[C@H](NC(=O)/C=
    C/c1ccccc1)C(=O)N[C@@H](C[C@@H]2CCCNC2=O
    )C=O    		 (2~{S})-4-methyl-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pentanamide
    23760
    EOD    		 1 C18 H34 O3 InChI=1S/C18H34O3/c1-2-3-
    10-13-16-17(21-16)14-11-8
    -6-4-5-7-9-12-15-18(19)20
    /h16-17H,2-15H2,1H3,(H,19
    ,20)/t16-,17+/m0/s1;
    AHXFZOAYPPCFEB-DLBZAZTESA-N    		 CCCCC[C@H]1[C@H](O1)CCCCCCCCCCC(=O)O; CC
    CCCC1C(O1)CCCCCCCCCCC(=O)O; CCCCC[CH]1O[
    CH]1CCCCCCCCCCC(O)=O; CCCCC[C@@H]1O[C@@H
    ]1CCCCCCCCCCC(O)=O; O=C(O)CCCCCCCCCCC1OC
    1CCCCC    		 11-[(2R,3S)-3-PENTYLOXIRAN-2-YL]UNDECANOIC ACID;
    (+-)-CIS-12,13-EPOXY-9(Z)-OCTADECANOIC ACID;
    LEUKOTOXIN B;
    (+-)-VERNOLIC ACID
    23761
    EOE
    CHEMBL1164855
    ZINC000002504856    		 0 C6 H11 N O2 InChI=1S/C6H11NO2/c8-6(9)
    4-5-2-1-3-7-5/h5,7H,1-4H2
    ,(H,8,9)/t5-/m0/s1;
    ADSALMJPJUKESW-YFKPBYRVSA-N    		 OC(=O)C[C@@H]1CCCN1; C1C[C@H](NC1)CC(=O)
    O; OC(=O)C[CH]1CCCN1; C1CC(NC1)CC(=O)O    		 beta3-proline
    23762
    EOF
    CHEMBL5195478    		 2 C22 H29 N3 O4 InChI=1S/C22H29N3O4/c1-15
    (2)12-19(25-20(27)9-8-16-
    6-4-3-5-7-16)22(29)24-18(
    14-26)13-17-10-11-23-21(1
    7)28/h3-9,14-15,17-19H,10
    -13H2,1-2H3,(H,23,28)(H,2
    4,29)(H,25,27)/b9-8+/t17-
    ,18-,19-/m0/s1;
    WLXCENLBBWQJML-MRUBZEKTSA-N    		 CC(C)C[C@H](NC(=O)\C=C\c1ccccc1)C(=O)N[C
    @@H](C[C@@H]2CCNC2=O)C=O; CC(C)C[CH](NC(
    =O)C=Cc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)
    C=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C=O)NC(=
    O)C=Cc2ccccc2; CC(C)C[C@@H](C(=O)N[C@@H]
    (C[C@@H]1CCNC1=O)C=O)NC(=O)/C=C/c2ccccc2    		 (2~{S})-4-methyl-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pentanamide
    23763
    EOG
    CHEMBL4169339    		 4 C18 H14 Cl N5 O InChI=1S/C18H14ClN5O/c1-1
    0-16-22-23-17(12-5-3-4-6-
    13(12)19)24(16)15-9-11(18
    (25)20-2)7-8-14(15)21-10/
    h3-9H,1-2H3,(H,20,25);
    GUTVZXOGCBCORY-UHFFFAOYSA-N    		 CNC(=O)c1ccc2nc(C)c3nnc(n3c2c1)c4ccccc4C
    l; c31ccc(cc1n4c(c2c(cccc2)Cl)nnc4c(n3)C
    )C(NC)=O; Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NC
    )c4ccccc4Cl    		 1-(2-chlorophenyl)-N,4-dimethyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
    23764
    EOH
    CHEMBL545
    DB00898    		 20 C2 H6 O InChI=1S/C2H6O/c1-2-3/h3H
    ,2H2,1H3;
    LFQSCWFLJHTTHZ-UHFFFAOYSA-N    		 CCO; OCC ETHANOL
    23765
    EOI    		 6 C9 H16 N5 O9 P3 S InChI=1S/C9H16N5O9P3S/c1-
    6(2-14-4-13-7-8(10)11-3-1
    2-9(7)14)21-5-24(15,27)22
    -26(19,20)23-25(16,17)18/
    h3-4,6H,2,5H2,1H3,(H,15,2
    7)(H,19,20)(H2,10,11,12)(
    H2,16,17,18)/t6-,24-/m1/s
    1;
    BMDSOWJDBWVWQG-FMWWOLKHSA-N    		 C[C@H](Cn1cnc2c(N)ncnc12)OC[P@@](S)(=O)O
    [P](O)(=O)O[P](O)(O)=O; C[C@H](Cn1cnc2c1
    ncnc2N)OC[P@@](=O)(OP(=O)(O)OP(=O)(O)O)S
    ; C[CH](Cn1cnc2c(N)ncnc12)OC[P](S)(=O)O[
    P](O)(=O)O[P](O)(O)=O; CC(Cn1cnc2c1ncnc2
    N)OCP(=O)(OP(=O)(O)OP(=O)(O)O)S    		 [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-sulfanyl-phosphoryl] phosphono hydrogen phosphate
    23766
    EOJ    		 4 C27 H26 Cl N5 O InChI=1S/C27H26ClN5O/c1-1
    5-24-31-32-25(20-4-2-3-5-
    21(20)28)33(24)23-11-19(6
    -7-22(23)29-15)26(34)30-2
    7-12-16-8-17(13-27)10-18(
    9-16)14-27/h2-7,11,16-18H
    ,8-10,12-14H2,1H3,(H,30,3
    4)/t16-,17+,18-,27-;
    VBASCDWTSVURPU-HYVKCOOLSA-N    		 C1C3(CC2CC(CC1C2)C3)NC(c4cc7c(cc4)nc(c6n
    nc(c5ccccc5Cl)n67)C)=O; Cc1nc2ccc(cc2n3c
    1nnc3c4ccccc4Cl)C(=O)NC56CC7CC(CC(C7)C5)
    C6; Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NC45CC6C
    C(C4)CC(C6)C5)c7ccccc7Cl    		 1-(2-chlorophenyl)-4-methyl-N-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl][1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
    23767
    EOK
    CHEMBL4283764
    ZINC000000054577    		 2 C13 H15 N3 O2 S InChI=1S/C13H15N3O2S/c1-9
    (17)14-12-15-16(10(2)18)1
    3(3,19-12)11-7-5-4-6-8-11
    /h4-8H,1-3H3,(H,14,15,17)
    /t13-/m0/s1;
    JEFVYQYZCAVNTP-ZDUSSCGKSA-N    		 CC(=O)/N=C\1/NN([C@](S1)(C)c2ccccc2)C(=O
    )C; CC(=O)N=C1NN(C(S1)(C)c2ccccc2)C(=O)C
    ; CC(=O)N=C1NN(C(C)=O)[C@@](C)(S1)c2cccc
    c2; CC(=O)N=C1NN(C(C)=O)[C](C)(S1)c2cccc
    c2    		 (~{N}~{Z})-~{N}-[(5~{S})-4-ethanoyl-5-methyl-5-phenyl-1,3,4-thiadiazolidin-2-ylidene]ethanamide
    23768
    EOL
    CHEMBL42710
    DB09086
    ZINC000000001411    		 19 C10 H12 O2 InChI=1S/C10H12O2/c1-3-4-
    8-5-6-9(11)10(7-8)12-2/h3
    ,5-7,11H,1,4H2,2H3;
    RRAFCDWBNXTKKO-UHFFFAOYSA-N    		 COc1cc(CC=C)ccc1O; Oc1ccc(cc1OC)C\C=C; C
    Oc1cc(ccc1O)CC=C    		 2-methoxy-4-(prop-2-en-1-yl)phenol;
    eugenol
    23769
    EOM    		 0 C3 H7 O2 InChI=1S/C3H7O2/c1-2-5-3-
    4/h2-3H2,1H3/q-1;
    HPQKTMSBKRYDEJ-UHFFFAOYSA-N    		 CCOC[O-]; [O-]COCC ETHYLOXYMETHOXYL
    23770
    EON
    CHEMBL4282828    		 2 C14 H15 N3 O5 S InChI=1S/C14H15N3O5S/c1-2
    2-13-5-3-2-4-10(13)16-14(
    19)17-11-8-9(23(15,20)21)
    6-7-12(11)18/h2-8,18H,1H3
    ,(H2,15,20,21)(H2,16,17,1
    9);
    TYTZFKRSGVNIDM-UHFFFAOYSA-N    		 COc1ccccc1NC(=O)Nc2cc(ccc2O)S(=O)(=O)N;
    COc1ccccc1NC(=O)Nc2cc(ccc2O)[S](N)(=O)=O    		 1-(2-methoxyphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea
    23771
    EOO
    ZINC000006668247    		 1 C19 H22 N2 O5 InChI=1S/C19H22N2O5/c1-26
    -19(25)21-10-4-5-12-11-13
    (8-9-16(12)21)20-17(22)14
    -6-2-3-7-15(14)18(23)24/h
    2-3,8-9,11,14-15H,4-7,10H
    2,1H3,(H,20,22)(H,23,24)/
    t14-,15+/m1/s1;
    KPFUFQIEFZZIBO-CABCVRRESA-N    		 COC(=O)N1CCCc2c1ccc(c2)NC(=O)C3CC=CCC3C(
    =O)O; COC(=O)N1CCCc2c1ccc(c2)NC(=O)[C@@H
    ]3CC=CC[C@@H]3C(=O)O; COC(=O)N1CCCc2cc(N
    C(=O)[CH]3CC=CC[CH]3C(O)=O)ccc12; COC(=O
    )N1CCCc2cc(NC(=O)[C@@H]3CC=CC[C@@H]3C(O)
    =O)ccc12    		 (1~{S},6~{R})-6-[(1-methoxycarbonyl-3,4-dihydro-2~{H}-quinolin-6-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
    23772
    EOP
    ZINC000024799180    		 2 C6 H14 N2 O8 P2 InChI=1S/C6H14N2O8P2/c9-5
    (3-17(11,12)13)7-1-2-8-6(
    10)4-18(14,15)16/h1-4H2,(
    H,7,9)(H,8,10)(H2,11,12,1
    3)(H2,14,15,16);
    RPUNQQORCLHWTD-UHFFFAOYSA-N    		 O=C(NCCNC(=O)CP(=O)(O)O)CP(=O)(O)O; O[P]
    (O)(=O)CC(=O)NCCNC(=O)C[P](O)(O)=O; C(CN
    C(=O)CP(=O)(O)O)NC(=O)CP(=O)(O)O    		 {ETHANE-1,2-DIYLBIS[IMINO(2-OXOETHANE-2,1-DIYL)]}BIS(PHOSPHONIC ACID);
    2,2'-(ETHANE-1,2-DIYLBIS(AZANEDIYL))BIS(2-OXOETHANE-2,1DIYL)DIPHOSPHONIC ACID
    23773
    EOQ
    CHEMBL4168966    		 4 C16 H18 Cl N3 O4 S InChI=1S/C16H18ClN3O4S/c1
    7-13-9-14(20-10-11-4-2-1-
    3-5-11)12(16(22)19-6-7-21
    )8-15(13)25(18,23)24/h1-5
    ,8-9,20-21H,6-7,10H2,(H,1
    9,22)(H2,18,23,24);
    JHJVKSXZTYMHHX-UHFFFAOYSA-N    		 c1ccc(cc1)CNc2cc(c(cc2C(=O)NCCO)S(=O)(=O
    )N)Cl; N[S](=O)(=O)c1cc(C(=O)NCCO)c(NCc2
    ccccc2)cc1Cl    		 4-chloranyl-~{N}-(2-hydroxyethyl)-2-[(phenylmethyl)amino]-5-sulfamoyl-benzamide
    23774
    EOR
    CHEMBL2419346
    ZINC000072315658    		 1 C22 H30 N6 O2 S InChI=1S/C22H30N6O2S/c1-2
    2(2,3)12-24-8-9-28-14-6-7
    -25-20(23)19(14)26-21(28)
    31-18-11-17-16(29-13-30-1
    7)10-15(18)27(4)5/h6-7,10
    -11,24H,8-9,12-13H2,1-5H3
    ,(H2,23,25);
    RVJIQAYFTOPTKK-UHFFFAOYSA-N    		 CC(C)(C)CNCCn1c2ccnc(c2nc1Sc3cc4c(cc3N(C
    )C)OCO4)N; CN(C)c1cc2OCOc2cc1Sc3nc4c(N)n
    ccc4n3CCNCC(C)(C)C    		 2-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine
    23775
    EOS
    CHEMBL4168797    		 3 C22 H22 Cl N5 O2 InChI=1S/C22H22ClN5O2/c1-
    12(2)11-30-15-6-7-17(23)1
    6(10-15)21-27-26-20-13(3)
    25-18-8-5-14(22(29)24-4)9
    -19(18)28(20)21/h5-10,12H
    ,11H2,1-4H3,(H,24,29);
    NUXSVUZDEZKZLN-UHFFFAOYSA-N    		 c2c(ccc3nc(C)c4nnc(c1c(ccc(c1)OCC(C)C)Cl
    )n4c23)C(NC)=O; Cc1c2nnc(n2c3cc(ccc3n1)C
    (=O)NC)c4cc(ccc4Cl)OCC(C)C; CNC(=O)c1ccc
    2nc(C)c3nnc(n3c2c1)c4cc(OCC(C)C)ccc4Cl    		 1-[2-chloro-5-(2-methylpropoxy)phenyl]-N,4-dimethyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
    23776
    EOT    		 4 C20 H28 N4 O9 S InChI=1S/C20H28N4O9S/c25-
    6-5-21-20(34)22-14-3-1-13
    (2-4-14)7-15(24(11-18(30)
    31)12-19(32)33)8-23(9-16(
    26)27)10-17(28)29/h1-4,15
    ,25H,5-12H2,(H,26,27)(H,2
    8,29)(H,30,31)(H,32,33)(H
    2,21,22,34)/t15-/m0/s1;
    PQYGLZAKNWQTCV-HNNXBMFYSA-N    		 c1cc(ccc1CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O
    )CC(=O)O)NC(=S)NCCO; S=C(Nc1ccc(cc1)CC(N
    (CC(=O)O)CC(=O)O)CN(CC(=O)O)CC(=O)O)NCCO
    ; OCCNC(=S)Nc1ccc(C[CH](CN(CC(O)=O)CC(O)
    =O)N(CC(O)=O)CC(O)=O)cc1; OCCNC(=S)Nc1cc
    c(C[C@@H](CN(CC(O)=O)CC(O)=O)N(CC(O)=O)C
    C(O)=O)cc1; c1cc(ccc1C[C@@H](CN(CC(=O)O)
    CC(=O)O)N(CC(=O)O)CC(=O)O)NC(=S)NCCO    		 [(1-[(BIS-CARBOXYMETHYL-AMINO)-METHYL]-2-{4-[3-(2-HYDROXY-ETHYL)-THIOUREIDO]-PHENY}-ETHYL)-CARBOXYMETHYL-AMINO]-ACETIC ACID
    23777
    EOU
    CHEMBL2107333
    DB08908
    ZINC000003843378    		 3 C6 H8 O4 InChI=1S/C6H8O4/c1-9-5(7)
    3-4-6(8)10-2/h3-4H,1-2H3/
    b4-3+;
    LDCRTTXIJACKKU-ONEGZZNKSA-N    		 COC(=O)/C=C/C(=O)OC; COC(=O)C=CC(=O)OC dimethyl (~{E})-but-2-enedioate
    23778
    EOW    		 2 C11 H14 N O5 P InChI=1S/C11H14NO5P/c1-3-
    4-5-10-11(13)8(2)9(6-12-1
    0)7-17-18(14,15)16/h1,6,1
    3H,4-5,7H2,2H3,(H2,14,15,
    16);
    HYSIPFHNUDKCJU-UHFFFAOYSA-N    		 Cc1c(O)c(CCC#C)ncc1CO[P](O)(O)=O; Cc1c(c
    nc(c1O)CCC#C)COP(=O)(O)O    		 (6-but-3-ynyl-4-methyl-5-oxidanyl-pyridin-3-yl)methyl dihydrogen phosphate
    23779
    EOX
    CHEMBL545
    DB00898    		 0 C2 H6 O InChI=1/C2H6O/c1-2-3/h3H,
    2H2,1H3;
    LFQSCWFLJHTTHZ-UHFFFAOYAB    		 CCO; OCC ETHYLOXY GROUP
    23780
    EOY    		 4 C31 H34 Cl N5 O2 InChI=1S/C31H34ClN5O2/c1-
    17(2)16-39-23-5-6-25(32)2
    4(12-23)29-36-35-28-18(3)
    33-26-7-4-22(11-27(26)37(
    28)29)30(38)34-31-13-19-8
    -20(14-31)10-21(9-19)15-3
    1/h4-7,11-12,17,19-21H,8-
    10,13-16H2,1-3H3,(H,34,38
    )/t19-,20+,21-,31-;
    HLCSPSNDQLWXBW-YAUPNFBRSA-N    		 Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NC45CC6CC(C4
    )CC(C6)C5)c7cc(ccc7Cl)OCC(C)C; c2c(ccc3n
    c(C)c4nnc(c1c(ccc(c1)OCC(C)C)Cl)n4c23)C(
    NC76CC5CC(CC(C5)C6)C7)=O; CC(C)COc1ccc(C
    l)c(c1)c2nnc3n2c4cc(ccc4nc3C)C(=O)NC56CC
    7CC(CC(C7)C5)C6    		 1-[2-chloro-5-(2-methylpropoxy)phenyl]-4-methyl-N-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl][1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
    23781
    EOZ
    ZINC000024799743    		 2 C11 H14 N2 O10 P2 InChI=1S/C11H14N2O10P2/c1
    4-9(4-24(18,19)20)12-7-1-
    6(11(16)17)2-8(3-7)13-10(
    15)5-25(21,22)23/h1-3H,4-
    5H2,(H,12,14)(H,13,15)(H,
    16,17)(H2,18,19,20)(H2,21
    ,22,23);
    LGLZCZRWQTWLGU-UHFFFAOYSA-N    		 OC(=O)c1cc(NC(=O)C[P](O)(O)=O)cc(NC(=O)C
    [P](O)(O)=O)c1; c1c(cc(cc1NC(=O)CP(=O)(O
    )O)NC(=O)CP(=O)(O)O)C(=O)O; O=C(Nc1cc(cc
    (c1)NC(=O)CP(=O)(O)O)C(=O)O)CP(=O)(O)O    		 3,5-BIS[(PHOSPHONOACETYL)AMINO]BENZOIC ACID
    23782
    EP
    CHEMBL329993
    ZINC000003951738    		 11 C26 H39 N O6 S InChI=1S/C26H39NO6S/c1-14
    -8-7-9-19-21(32-19)11-20(
    15(2)10-18-13-34-17(4)27-
    18)33-23(29)12-22(28)26(5
    ,6)25(31)16(3)24(14)30/h1
    0,13-14,16,19-22,24,28,30
    H,7-9,11-12H2,1-6H3/b15-1
    0+/t14-,16+,19+,20-,21-,2
    2-,24-/m0/s1;
    HESCAJZNRMSMJG-KKQRBIROSA-N    		 O=C1C(C)C(O)C(C)CCCC3OC3CC(OC(=O)CC(O)C1
    (C)C)/C(=C/c2nc(sc2)C)C; Cc1nc(cs1)C=C(C
    )C2CC3C(O3)CCCC(C(C(C(=O)C(C(CC(=O)O2)O)
    (C)C)C)O)C; C[CH]1CCC[CH]2O[CH]2C[CH](OC
    (=O)C[CH](O)C(C)(C)C(=O)[CH](C)[CH]1O)C(
    C)=Cc3csc(C)n3; Cc1nc(cs1)/C=C(\C)/[C@@H
    ]2C[C@H]3[C@H](O3)CCC[C@@H]([C@@H]([C@H]
    (C(=O)C([C@H](CC(=O)O2)O)(C)C)C)O)C; C[C
    @H]1CCC[C@H]2O[C@H]2C[C@H](OC(=O)C[C@H](
    O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(/C)=C/c3
    csc(C)n3    		 EPOTHILONE A
    23783
    EP0
    ZINC000058632259    		 4 C17 H28 N2 O7 InChI=1S/C17H28N2O7/c1-4-
    10(3)14(15(22)19-8-6-7-11
    (19)16(23)24)18-13(21)9-1
    2(20)17(25)26-5-2/h10-12,
    14,20H,4-9H2,1-3H3,(H,18,
    21)(H,23,24)/t10-,11-,12+
    ,14-/m0/s1;
    XMBVSOIOHZNPHI-FMSGJZPZSA-N    		 CCOC(=O)[CH](O)CC(=O)N[CH]([CH](C)CC)C(=
    O)N1CCC[CH]1C(O)=O; CCOC(=O)[C@H](O)CC(=
    O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(
    O)=O; O=C(O)C1N(C(=O)C(NC(=O)CC(O)C(=O)O
    CC)C(C)CC)CCC1; CCC(C)C(C(=O)N1CCCC1C(=O
    )O)NC(=O)CC(C(=O)OCC)O; CC[C@H](C)[C@@H]
    (C(=O)N1CCC[C@H]1C(=O)O)NC(=O)C[C@H](C(=
    O)OCC)O    		 N-[(3R)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-isoleucyl-L-proline;
    epoxy succinyl inhibitor
    23784
    EP1
    ZINC000019370281    		 14 C9 H20 N2 O4 S InChI=1S/C9H20N2O4S/c12-8
    -7-11-5-3-10(4-6-11)2-1-9
    -16(13,14)15/h12H,1-9H2,(
    H,13,14,15);
    OWXMKDGYPWMGEB-UHFFFAOYSA-N    		 OCCN1CCN(CCC[S](O)(=O)=O)CC1; C1CN(CCN1C
    CCS(=O)(=O)O)CCO; O=S(=O)(O)CCCN1CCN(CCO
    )CC1    		 3-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]PROPANE-1-SULFONIC ACID
    23785
    EP2
    CHEMBL1232542
    ZINC000014961508    		 2 C26 H41 N5 O10 InChI=1S/C26H41N5O10/c1-1
    3(2)9-15(22(34)28-11-18(3
    2)27-12-19(33)40-5)29-23(
    35)20-21(41-20)24(36)30-1
    6(10-14(3)4)25(37)31-8-6-
    7-17(31)26(38)39/h13-17,2
    0-21H,6-12H2,1-5H3,(H,27,
    32)(H,28,34)(H,29,35)(H,3
    0,36)(H,38,39)/t15-,16-,1
    7-,20-,21-/m0/s1;
    LLLKOFOBLVPXQZ-RNEDXHKXSA-N    		 COC(=O)CNC(=O)CNC(=O)[CH](CC(C)C)NC(=O)[
    CH]1O[CH]1C(=O)N[CH](CC(C)C)C(=O)N2CCC[C
    H]2C(O)=O; CC(C)CC(C(=O)NCC(=O)NCC(=O)OC
    )NC(=O)C1C(O1)C(=O)NC(CC(C)C)C(=O)N2CCCC
    2C(=O)O; CC(C)C[C@@H](C(=O)NCC(=O)NCC(=O
    )OC)NC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@H](C
    C(C)C)C(=O)N2CCC[C@H]2C(=O)O; O=C(NC(C(=
    O)N1C(C(=O)O)CCC1)CC(C)C)C2OC2C(=O)NC(C(
    =O)NCC(=O)NCC(=O)OC)CC(C)C; COC(=O)CNC(=
    O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H
    ]1C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(
    O)=O    		 methyl N-[(2S)-4-{[(1S)-1-{[(2S)-2-carboxypyrrolidin-1-yl]carbonyl}-3-methylbutyl]amino}-2-hydroxy-4-oxobutanoyl]-L-leucylglycylglycinate;
    NS-134
    23786
    EP4
    CHEMBL472733
    ZINC000040914070    		 1 C12 H18 N6 O3 InChI=1S/C12H18N6O3/c1-17
    (2)3-6-8(19)9(20)12(21-6)
    18-5-16-7-10(13)14-4-15-1
    1(7)18/h4-6,8-9,12,19-20H
    ,3H2,1-2H3,(H2,13,14,15)/
    t6-,8-,9-,12-/m1/s1;
    SLNWRDWGFHZRAQ-WOUKDFQISA-N    		 CN(C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cn
    c3c(N)ncnc23; n2c1c(ncnc1n(c2)C3OC(C(O)C
    3O)CN(C)C)N; CN(C)C[C@@H]1[C@H]([C@H]([C
    @@H](O1)n2cnc3c2ncnc3N)O)O; CN(C)CC1C(C(
    C(O1)n2cnc3c2ncnc3N)O)O; CN(C)C[CH]1O[CH
    ]([CH](O)[CH]1O)n2cnc3c(N)ncnc23    		 5'-deoxy-5'-(dimethylamino)adenosine
    23787
    EP5    		 1 C23 H26 N5 O2 InChI=1S/C23H25N5O2/c24-8
    -7-18-15-26-22-6-5-20(13-
    21(18)22)30-16-23(29)28-1
    1-9-27(10-12-28)19-3-1-17
    (14-25)2-4-19/h1-6,13,15,
    26H,7-12,16,24H2/p+1;
    SOHCKWZVTCTQBG-UHFFFAOYSA-O    		 [NH3+]CCc1c[nH]c2ccc(OCC(=O)N3CCN(CC3)c4
    ccc(cc4)C#N)cc12; c1cc(ccc1C#N)N2CCN(CC2
    )C(=O)COc3ccc4c(c3)c(c[nH]4)CC[NH3+]    		 2-[5-[2-[4-(4-cyanophenyl)piperazin-1-yl]-2-oxidanylidene-ethoxy]-1~{H}-indol-3-yl]ethylazanium
    23788
    EP6
    CHEMBL3414626
    DB12920
    ZINC000168212088    		 1 C30 H42 N8 O3 InChI=1S/C30H42N8O3/c1-16
    (2)37(13-22-25(39)26(40)2
    9(41-22)38-15-34-24-27(31
    )32-14-33-28(24)38)19-10-
    17(11-19)6-9-23-35-20-8-7
    -18(30(3,4)5)12-21(20)36-
    23/h7-8,12,14-17,19,22,25
    -26,29,39-40H,6,9-11,13H2
    ,1-5H3,(H,35,36)(H2,31,32
    ,33)/t17-,19+,22-,25-,26-
    ,29-/m1/s1;
    LXFOLMYKSYSZQS-LURJZOHASA-N    		 CC(C)N(CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)C4
    CC(C4)CCc5[nH]c6ccc(cc6n5)C(C)(C)C; CC(C
    )N(C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)n
    cnc23)[CH]4C[CH](CCc5[nH]c6ccc(cc6n5)C(C
    )(C)C)C4; CC(C)N(C[C@@H]1[C@H]([C@H]([C@
    @H](O1)n2cnc3c2ncnc3N)O)O)C4CC(C4)CCc5[n
    H]c6ccc(cc6n5)C(C)(C)C; CC(C)N(C[C@H]1O[
    C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)[
    C@H]4C[C@@H](CCc5[nH]c6ccc(cc6n5)C(C)(C)
    C)C4; n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CN(C(
    C)C)C6CC(CCc5nc4cc(ccc4n5)C(C)(C)C)C6)N    		 5'-[{cis-3-[2-(5-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl}(propan-2-yl)amino]-5'-deoxyadenosine
    23789
    EP7
    CHEMBL4161432    		 4 C22 H22 Cl N5 O2 InChI=1S/C22H22ClN5O2/c1-
    12(2)11-24-22(29)14-5-8-1
    8-19(9-14)28-20(13(3)25-1
    8)26-27-21(28)16-10-15(30
    -4)6-7-17(16)23/h5-10,12H
    ,11H2,1-4H3,(H,24,29);
    FAIPSSKYXVXTPM-UHFFFAOYSA-N    		 Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NCC(C)C)c4cc
    (ccc4Cl)OC; COc1ccc(Cl)c(c1)c2nnc3n2c4cc
    (ccc4nc3C)C(=O)NCC(C)C; c2c(ccc3nc(C)c4n
    nc(c1c(Cl)ccc(c1)OC)n4c23)C(NCC(C)C)=O    		 1-(2-chloro-5-methoxyphenyl)-4-methyl-N-(2-methylpropyl)[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
    23790
    EP8    		 4 C21 H19 N3 O3 InChI=1S/C21H19N3O3/c25-2
    1(26)18-14-23-24(16-8-2-1
    -3-9-16)20(18)27-12-6-7-1
    5-13-22-19-11-5-4-10-17(1
    5)19/h1-5,8-11,13-14,22H,
    6-7,12H2,(H,25,26);
    KHUCHDHRSOJGSA-UHFFFAOYSA-N    		 OC(=O)c1cnn(c2ccccc2)c1OCCCc3c[nH]c4cccc
    c34; c1ccc(cc1)n2c(c(cn2)C(=O)O)OCCCc3c[
    nH]c4c3cccc4    		 5-[3-(1~{H}-indol-3-yl)propoxy]-1-phenyl-pyrazole-4-carboxylic acid
    23791
    EP9
    ZINC000066166865    		 4 C30 H41 N3 O7 InChI=1S/C30H41N3O7/c1-19
    (2)14-25(28(37)31-24(27(3
    6)17-34)16-21-10-12-23(35
    )13-11-21)32-29(38)26(15-
    20(3)4)33-30(39)40-18-22-
    8-6-5-7-9-22/h5-13,17,19-
    20,24-27,35-36H,14-16,18H
    2,1-4H3,(H,31,37)(H,32,38
    )(H,33,39)/t24-,25-,26-,2
    7+/m0/s1;
    PAKIBQXHXYRZNI-YIPNQBBMSA-N    		 CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C
    C(C)C)C(=O)N[CH](Cc2ccc(O)cc2)[CH](O)C=O
    ; O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(Cc2c
    cc(O)cc2)C(O)C=O)CC(C)C)CC(C)C; CC(C)C[C
    @H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C
    )C(=O)N[C@@H](Cc2ccc(O)cc2)[C@H](O)C=O;
    CC(C)CC(C(=O)NC(Cc1ccc(cc1)O)C(C=O)O)NC(
    =O)C(CC(C)C)NC(=O)OCc2ccccc2; CC(C)C[C@@
    H](C(=O)N[C@@H](Cc1ccc(cc1)O)[C@@H](C=O)
    O)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2    		 N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]-L-leucinamide;
    Z-Leu-Leu-TyrCOCHO, hemiketal form
    23792
    EPA
    CHEMBL460026
    DB00159
    ZINC000004474603    		 11 C20 H30 O2 InChI=1S/C20H30O2/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18-19-20(21)22
    /h3-4,6-7,9-10,12-13,15-1
    6H,2,5,8,11,14,17-19H2,1H
    3,(H,21,22)/b4-3-,7-6-,10
    -9-,13-12-,16-15-;
    JAZBEHYOTPTENJ-JLNKQSITSA-N    		 CCC=CCC=CCC=CCC=CCC=CCCCC(O)=O; CCC=CCC=
    CCC=CCC=CCC=CCCCC(=O)O; CC\C=C/C/C=C\C\C
    =C/C/C=C\C\C=C/CCCC(O)=O; O=C(O)CCC\C=C/
    C\C=C/C\C=C/C\C=C/C\C=C/CC; CC\C=C/C\C=C
    /C\C=C/C\C=C/C\C=C/CCCC(=O)O    		 5,8,11,14,17-EICOSAPENTAENOIC ACID
    23793
    EPB
    CHEMBL94657
    DB03010
    ZINC000003951737    		 5 C27 H41 N O6 S InChI=1S/C27H41NO6S/c1-15
    -9-8-10-27(7)22(34-27)12-
    20(16(2)11-19-14-35-18(4)
    28-19)33-23(30)13-21(29)2
    6(5,6)25(32)17(3)24(15)31
    /h11,14-15,17,20-22,24,29
    ,31H,8-10,12-13H2,1-7H3/b
    16-11+/t15-,17+,20-,21-,2
    2-,24-,27+/m0/s1;
    QXRSDHAAWVKZLJ-PVYNADRNSA-N    		 Cc1nc(cs1)C=C(C)C2CC3C(O3)(CCCC(C(C(C(=O
    )C(C(CC(=O)O2)O)(C)C)C)O)C)C; C[C@H]1CCC
    [C@@]2(C)O[C@H]2C[C@H](OC(=O)C[C@H](O)C(
    C)(C)C(=O)[C@H](C)[C@H]1O)\C(C)=C\c3csc(
    C)n3; Cc1nc(cs1)\C=C(/C)\[C@@H]2C[C@H]3[
    C@](O3)(CCC[C@@H]([C@@H]([C@H](C(=O)C([C
    @H](CC(=O)O2)O)(C)C)C)O)C)C; O=C1C(C)C(O
    )C(C)CCCC3(OC3CC(OC(=O)CC(O)C1(C)C)/C(=C
    /c2nc(sc2)C)C)C; C[CH]1CCC[C]2(C)O[CH]2C
    [CH](OC(=O)C[CH](O)C(C)(C)C(=O)[CH](C)[C
    H]1O)C(C)=Cc3csc(C)n3    		 7,11-DIHYDROXY-8,8,10,12,16-PENTAMETHYL-3-[1-METHYL-2-(2-METHYL-THIAZOL-4-YL)VINYL]-4,17-DIOXABICYCLO[14.1.0]HEPTADECANE-5,9-DIONE;
    EPOTHILONE B
    23794
    EPC
    ZINC000038179888    		 9 C10 H16 N2 O8 P2 InChI=1S/C10H16N2O8P2/c1-
    6-10(13)9(4-12-7(2)21(14,
    15)16)8(3-11-6)5-20-22(17
    ,18)19/h3-4,7,13H,5H2,1-2
    H3,(H2,14,15,16)(H2,17,18
    ,19)/b12-4+/t7-/m0/s1;
    WCUQNAKNQCJAKL-MNOXCQKJSA-N    		 C[C@@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)[
    P](O)(O)=O; Cc1c(c(c(cn1)COP(=O)(O)O)C=N
    C(C)P(=O)(O)O)O; C[CH](N=Cc1c(O)c(C)ncc1
    CO[P](O)(O)=O)[P](O)(O)=O; O=P(O)(O)OCc1
    cnc(c(O)c1/C=N/C(C)P(=O)(O)O)C; Cc1c(c(c
    (cn1)COP(=O)(O)O)\C=N\[C@H](C)P(=O)(O)O)
    O    		 (1S)-1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYLENE)AMINO]ETHYLPHOSPHONIC ACID
    23795
    EPD
    CHEMBL96172
    DB01873
    ZINC000003951739    		 2 C27 H41 N O5 S InChI=1S/C27H41NO5S/c1-16
    -9-8-10-17(2)25(31)19(4)2
    6(32)27(6,7)23(29)14-24(3
    0)33-22(12-11-16)18(3)13-
    21-15-34-20(5)28-21/h11,1
    3,15,17,19,22-23,25,29,31
    H,8-10,12,14H2,1-7H3/b16-
    11-,18-13+/t17-,19+,22-,2
    3-,25-/m0/s1;
    XOZIUKBZLSUILX-GIQCAXHBSA-N    		 Cc1nc(cs1)/C=C(\C)/[C@@H]2C/C=C(\CCC[C@@
    H]([C@@H]([C@H](C(=O)C([C@H](CC(=O)O2)O)
    (C)C)C)O)C)/C; O=C1C(C)C(O)C(C)CCCC(=CCC
    (OC(=O)CC(O)C1(C)C)/C(=C/c2nc(sc2)C)C)C;
    Cc1nc(cs1)C=C(C)C2CC=C(CCCC(C(C(C(=O)C(
    C(CC(=O)O2)O)(C)C)C)O)C)C; C[CH]1CCCC(=C
    C[CH](OC(=O)C[CH](O)C(C)(C)C(=O)[CH](C)[
    CH]1O)C(C)=Cc2csc(C)n2)C; C[C@H]1CCCC(=C
    \C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H]
    (C)[C@H]1O)\C(C)=C\c2csc(C)n2)/C    		 EPOTHILONE D
    23796
    EPE
    CHEMBL1232545
    DB16872
    ZINC000019203136    		 80 C8 H18 N2 O4 S InChI=1S/C8H18N2O4S/c11-7
    -5-9-1-3-10(4-2-9)6-8-15(
    12,13)14/h11H,1-8H2,(H,12
    ,13,14);
    JKMHFZQWWAIEOD-UHFFFAOYSA-N    		 O=S(=O)(O)CCN1CCN(CCO)CC1; C1CN(CCN1CCO)
    CCS(=O)(=O)O; OCCN1CCN(CC1)CC[S](O)(=O)=
    O    		 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID;
    HEPES
    23797
    EPG    		 5 C9 H16 O7 InChI=1S/C9H16O7/c10-1-5-
    6(11)7(12)8(13)9(16-5)15-
    3-4-2-14-4/h4-13H,1-3H2/t
    4-,5-,6-,7+,8-,9+/m1/s1;
    NXJZWOCFSMYDAS-NZJLWHDDSA-N    		 C1[C@@H](O1)CO[C@@H]2[C@@H]([C@H]([C@@H]
    ([C@H](O2)CO)O)O)O; C1C(O1)COC2C(C(C(C(O
    2)CO)O)O)O; OC[CH]1O[CH](OC[CH]2CO2)[CH]
    (O)[CH](O)[CH]1O; O(CC1OC1)C2OC(C(O)C(O)
    C2O)CO; OC[C@H]1O[C@H](OC[C@H]2CO2)[C@H]
    (O)[C@@H](O)[C@@H]1O    		 (2R)-oxiran-2-ylmethyl alpha-D-glucopyranoside;
    2-HYDROXYMETHYL-6-OXIRANYLMETHOXY-TETRAHYDRO-PYRAN-3,4,5-TRIOL;
    2,3-EPOXYPROPYL-ALPHA-D-GLUCOPYRANOSIDE;
    (2R)-oxiran-2-ylmethyl alpha-D-glucoside;
    (2R)-oxiran-2-ylmethyl D-glucoside;
    (2R)-oxiran-2-ylmethyl glucoside
    23798
    EPH    		 70 C39 H68 N O8 P InChI=1S/C39H68NO8P/c1-3-
    5-7-9-11-13-15-17-18-20-2
    1-23-25-27-29-31-38(41)45
    -35-37(36-47-49(43,44)46-
    34-33-40)48-39(42)32-30-2
    8-26-24-22-19-16-14-12-10
    -8-6-4-2/h3,5,8,10-11,13-
    14,16,18,20,37H,4,6-7,9,1
    2,15,17,19,21-36,40H2,1-2
    H3,(H,43,44)/b5-3+,10-8+,
    13-11?,16-14+,20-18+/t37-
    /m1/s1;
    MABRTXOVHMDVAT-AAEGOEIASA-N    		 CCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)
    CCCCCC\C=C\CC\C=C\CC\C=C\C)CO[P@@](O)(=O
    )OCCN; O=C(OCC(OC(=O)CCCCCCC/C=C/C/C=C/C
    CC)COP(=O)(OCCN)O)CCCCCC/C=C/CC/C=C/CC/C
    =C/C; CCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CC
    CCCCC=CCCC=CCCC=CC)COP(=O)(O)OCCN; CCCC=
    CCC=CCCCCCCCC(=O)O[CH](COC(=O)CCCCCCC=CC
    CC=CCCC=CC)CO[P](O)(=O)OCCN; CCCC=CCC=CC
    CCCCCCC(=O)O[C@H](COC(=O)CCCCCCC=CCCC=CC
    CC=CC)CO[P@](=O)(O)OCCN    		 L-ALPHA-PHOSPHATIDYL-BETA-OLEOYL-GAMMA-PALMITOYL-PHOSPHATIDYLETHANOLAMINE
    23799
    EPI
    ZINC000001748855    		 0 C7 H15 N InChI=1S/C7H15N/c1-2-7-3-
    5-8-6-4-7/h7-8H,2-6H2,1H3;
    KWHPWBXOLZTZMJ-UHFFFAOYSA-N    		 CCC1CCNCC1; N1CCC(CC)CC1 4-ETHYLPIPERIDINE
    23800
    EPJ
    CHEMBL298826
    DB07720
    ZINC000000402872    		 153 C11 H13 Cl N2 InChI=1S/C11H13ClN2/c12-1
    1-4-1-7(6-13-11)9-5-8-2-3
    -10(9)14-8/h1,4,6,8-10,14
    H,2-3,5H2/t8-,9+,10+/m0/s
    1;
    NLPRAJRHRHZCQQ-IVZWLZJFSA-N    		 Clc1ccc(cn1)[C@H]2C[C@@H]3CC[C@H]2N3; Cl
    c1ncc(cc1)C3CC2NC3CC2; c1cc(ncc1C2CC3CCC
    2N3)Cl; Clc1ccc(cn1)[CH]2C[CH]3CC[CH]2N3
    ; c1cc(ncc1[C@H]2C[C@@H]3CC[C@H]2N3)Cl    		 EPIBATIDINE;
    (2R)-2-(6-CHLOROPYRIDIN-3-YL)-7-AZABICYCLO[2.2.1]HEPTANE
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).