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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.
  • Count is the number of BioLiP entries with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through BioLiP.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    23201 HFZ
    CHEMBL1763
    DB00774
    ZINC000000897225    		 5 C8 H8 F3 N3 O4 S2 InChI=1S/C8H8F3N3O4S2/c9-
    8(10,11)4-1-5-7(2-6(4)19(
    12,15)16)20(17,18)14-3-13
    -5/h1-2,13-14H,3H2,(H2,12
    ,15,16);
    DMDGGSIALPNSEE-UHFFFAOYSA-N    		 N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1C(F)
    (F)F; c1c(c(cc2c1NCNS2(=O)=O)S(=O)(=O)N)
    C(F)(F)F; FC(F)(F)c2c(cc1c(NCNS1(=O)=O)c
    2)S(=O)(=O)N    		 6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
    23202 HG 51 Hg InChI=1S/Hg/q+2;
    BQPIGGFYSBELGY-UHFFFAOYSA-N    		 [Hg++]; [Hg+2] MERCURY (II) ION
    23203 HG0
    CHEMBL436559
    DB06468
    ZINC000013474734    		 2 C12 H17 N3 O3 S InChI=1S/C12H17N3O3S/c1-7
    (2)9-5-4-8(11(16)15-12(13
    )14)6-10(9)19(3,17)18/h4-
    7H,1-3H3,(H4,13,14,15,16);
    IWXNYAIICFKCTM-UHFFFAOYSA-N    		 CC(C)c1ccc(cc1S(=O)(=O)C)C(=O)N=C(N)N; C
    C(C)c1ccc(cc1[S](C)(=O)=O)C(=O)N=C(N)N    		 N-[bis(azanyl)methylidene]-3-methylsulfonyl-4-propan-2-yl-benzamide
    23204 HG1
    ZINC000098208992    		 4 C18 H35 N O7 InChI=1S/C18H35NO7/c20-10
    -9-19(11-14(22)17(25)18(2
    6)15(23)12-21)16(24)8-4-7
    -13-5-2-1-3-6-13/h13-15,1
    7-18,20-23,25-26H,1-12H2/
    t14-,15+,17+,18+/m0/s1;
    XAMJEPWYNXYYBT-BURFUSLBSA-N    		 C1CCC(CC1)CCCC(=O)N(CCO)C[C@@H]([C@H]([C
    @@H]([C@@H](CO)O)O)O)O; OCCN(C[C@H](O)[C
    @@H](O)[C@H](O)[C@H](O)CO)C(=O)CCCC1CCCC
    C1; O=C(N(CC(O)C(O)C(O)C(O)CO)CCO)CCCC1C
    CCCC1; C1CCC(CC1)CCCC(=O)N(CCO)CC(C(C(C(
    CO)O)O)O)O; OCCN(C[CH](O)[CH](O)[CH](O)[
    CH](O)CO)C(=O)CCCC1CCCCC1    		 1-[(4-cyclohexylbutanoyl)(2-hydroxyethyl)amino]-1-deoxy-D-glucitol;
    C-HEGA-10
    23205 HG2 0 Br2 Hg InChI=1S/2BrH.Hg/h2*1H;/q
    ;;+2/p-2;
    NGYIMTKLQULBOO-UHFFFAOYSA-L    		 Br[Hg]Br DIBROMOMERCURY
    23206 HG3 4 C3 H9 O7 P InChI=1S/C3H9O7P/c4-2(3(5
    )6)1-10-11(7,8)9/h2-6H,1H
    2,(H2,7,8,9)/t2-/m1/s1;
    TWWJQBIRJNUHBT-UWTATZPHSA-N    		 C(C(C(O)O)O)OP(=O)(O)O; OC(O)[CH](O)CO[P
    ](O)(O)=O; OC(O)[C@H](O)CO[P](O)(O)=O; C
    ([C@H](C(O)O)O)OP(=O)(O)O    		 [(2~{R})-2,3,3-tris(oxidanyl)propyl] dihydrogen phosphate
    23207 HG4
    CHEMBL4440744    		 2 C34 H38 N12 O4 InChI=1S/C34H38N12O4/c1-5
    -45-27(15-19(3)41-45)31(4
    9)39-33-37-23-17-21(29(35
    )47)9-11-25(23)43(33)13-7
    -8-14-44-26-12-10-22(30(3
    6)48)18-24(26)38-34(44)40
    -32(50)28-16-20(4)42-46(2
    8)6-2/h9-12,15-18H,5-8,13
    -14H2,1-4H3,(H2,35,47)(H2
    ,36,48)(H,37,39,49)(H,38,
    40,50);
    ICZSAXDKFXTSGL-UHFFFAOYSA-N    		 CCn1c(cc(n1)C)C(=O)Nc2nc3cc(ccc3n2CCCCn4
    c5ccc(cc5nc4NC(=O)c6cc(nn6CC)C)C(=O)N)C(
    =O)N; CCn1nc(C)cc1C(=O)Nc2nc3cc(ccc3n2CC
    CCn4c(NC(=O)c5cc(C)nn5CC)nc6cc(ccc46)C(N
    )=O)C(N)=O; c6(cc(C(Nc2n(c1c(cc(cc1)C(N)
    =O)n2)CCCCn5c(NC(c3n(CC)nc(c3)C)=O)nc4c5
    ccc(c4)C(=O)N)=O)n(CC)n6)C    		 1,1'-(butane-1,4-diyl)bis{2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-1H-benzimidazole-5-carboxamide}
    23208 HG5
    CHEMBL4469087    		 3 C30 H38 N6 O2 InChI=1S/C30H38N6O2/c1-5-
    25-29(37)35(4)26-19-31-30
    (33-28(26)36(25)20-21-10-
    8-7-9-11-21)32-24-13-12-2
    3(18-27(24)38-6-2)22-14-1
    6-34(3)17-15-22/h7-13,18-
    19,22,25H,5-6,14-17,20H2,
    1-4H3,(H,31,32,33)/t25-/m
    1/s1;
    TWABWUVZWXSPTC-RUZDIDTESA-N    		 CCC1C(=O)N(c2cnc(nc2N1Cc3ccccc3)Nc4ccc(c
    c4OCC)C5CCN(CC5)C)C; CCOc1cc(ccc1Nc2ncc3
    N(C)C(=O)[CH](CC)N(Cc4ccccc4)c3n2)C5CCN(
    C)CC5; CCOc1cc(ccc1Nc2ncc3N(C)C(=O)[C@@H
    ](CC)N(Cc4ccccc4)c3n2)C5CCN(C)CC5; CC[C@
    @H]1C(=O)N(c2cnc(nc2N1Cc3ccccc3)Nc4ccc(c
    c4OCC)C5CCN(CC5)C)C    		 (7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-(phenylmethyl)-7~{H}-pteridin-6-one
    23209 HG6
    CHEMBL4849950    		 2 C15 H7 Cl O4 InChI=1S/C15H7ClO4/c16-11
    -6-7(15(19)20)5-10-12(11)
    14(18)9-4-2-1-3-8(9)13(10
    )17/h1-6H,(H,19,20);
    WRJVLGUSGCVLDE-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)c3cc(cc(c3C2=O)Cl)C(=O)O
    ; OC(=O)c1cc(Cl)c2C(=O)c3ccccc3C(=O)c2c1    		 4-chloranyl-9,10-bis(oxidanylidene)anthracene-2-carboxylic acid
    23210 HG7
    ZINC000083385171    		 0 C13 H21 N3 O2 InChI=1S/C13H21N3O2/c1-16
    (2)8-4-7-15-13(18)12(14)1
    0-5-3-6-11(17)9-10/h3,5-6
    ,9,12,17H,4,7-8,14H2,1-2H
    3,(H,15,18)/t12-/m0/s1;
    KSEUOWAHQDFOCP-LBPRGKRZSA-N    		 CN(C)CCCNC(=O)[CH](N)c1cccc(O)c1; CN(C)C
    CCNC(=O)[C@@H](N)c1cccc(O)c1; CN(C)CCCNC
    (=O)[C@H](c1cccc(c1)O)N; CN(C)CCCNC(=O)C
    (c1cccc(c1)O)N    		 (2S)-2-azanyl-N-[3-(dimethylamino)propyl]-2-(3-hydroxyphenyl)ethanamide
    23211 HG8
    CHEMBL4449858    		 2 C29 H38 N6 O2 S InChI=1S/C29H38N6O2S/c1-6
    -24-28(36)34(5)25-16-30-2
    9(32-27(25)35(24)17-22-14
    -19(3)18-38-22)31-23-9-8-
    21(15-26(23)37-7-2)20-10-
    12-33(4)13-11-20/h8-9,14-
    16,18,20,24H,6-7,10-13,17
    H2,1-5H3,(H,30,31,32)/t24
    -/m1/s1;
    RKWOVOVDWBRGQO-XMMPIXPASA-N    		 CCC1C(=O)N(c2cnc(nc2N1Cc3cc(cs3)C)Nc4ccc
    (cc4OCC)C5CCN(CC5)C)C; CCOc1cc(ccc1Nc2nc
    c3N(C)C(=O)[C@@H](CC)N(Cc4scc(C)c4)c3n2)
    C5CCN(C)CC5; CC[C@@H]1C(=O)N(c2cnc(nc2N1
    Cc3cc(cs3)C)Nc4ccc(cc4OCC)C5CCN(CC5)C)C;
    CCOc1cc(ccc1Nc2ncc3N(C)C(=O)[CH](CC)N(C
    c4scc(C)c4)c3n2)C5CCN(C)CC5    		 (7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7~{H}-pteridin-6-one
    23212 HG9
    DB01970
    ZINC000014880162    		 3 C17 H35 N O7 InChI=1S/C17H35NO7/c1-2-3
    -4-5-6-7-8-15(23)18(9-10-
    19)11-13(21)16(24)17(25)1
    4(22)12-20/h13-14,16-17,1
    9-22,24-25H,2-12H2,1H3/t1
    3-,14+,16-,17+/m1/s1;
    REPLXGVUTGZQCG-WTTBNOFXSA-N    		 CCCCCCCCC(=O)N(CCO)C[CH](O)[CH](O)[CH](O
    )[CH](O)CO; CCCCCCCCC(=O)N(CCO)C[C@@H](O
    )[C@@H](O)[C@@H](O)[C@@H](O)CO; CCCCCCCC
    C(=O)N(CCO)CC(C(C(C(CO)O)O)O)O; CCCCCCCC
    C(=O)N(CCO)C[C@H]([C@H]([C@H]([C@H](CO)O
    )O)O)O; O=C(N(CCO)CC(O)C(O)C(O)C(O)CO)CC
    CCCCCC    		 1-DEOXY-1-[(2-HYDROXYETHYL)(NONANOYL)AMINO]HEXITOL;
    HG9A-9;
    NONANOYL-N-HYDROXYETHYLGLUCAMIDE
    23213 HGA
    CHEMBL63893
    DB02446
    ZINC000002522574    		 4 C5 H10 N2 O4 InChI=1S/C5H10N2O4/c6-3(5
    (9)10)1-2-4(8)7-11/h3,11H
    ,1-2,6H2,(H,7,8)(H,9,10)/
    t3-/m0/s1;
    YVGZXTQJQNXIAU-VKHMYHEASA-N    		 N[C@@H](CCC(=O)NO)C(O)=O; O=C(NO)CCC(C(=
    O)O)N; N[CH](CCC(=O)NO)C(O)=O; C(CC(=O)N
    O)C(C(=O)O)N; C(CC(=O)NO)[C@@H](C(=O)O)N    		 GLUTAMINE HYDROXAMATE
    23214 HGB
    DB01671    		 27 C7 H6 Hg O3 InChI=1S/C7H5O2.Hg.H2O/c8
    -7(9)6-4-2-1-3-5-6;;/h2-5
    H,(H,8,9);;1H2/q;+1;/p-1;
    WMHRYLDWLOGHSG-UHFFFAOYSA-M    		 O=C(O)c1ccc([Hg]O)cc1; c1cc(ccc1C(=O)O)[
    Hg]O; O[Hg]c1ccc(cc1)C(O)=O    		 4-(HYDROXYMERCURY)BENZOIC ACID
    23215 HGC 0 C H3 Hg InChI=1/CH3.Hg/h1H3;/q;+1
    /rCH3Hg/c1-2/h1H3/q+1;
    DBUXSCUEGJMZAE-JPUIZPALAZ    		 C[Hg+]; [Hg+]C METHYL MERCURY ION
    23216 HGD 2 C20 H32 Hg N6 O12 S2 InChI=1S/2C10H17N3O6S.Hg/
    c2*11-5(10(18)19)1-2-7(14
    )13-6(4-20)9(17)12-3-8(15
    )16;/h2*5-6,20H,1-4,11H2,
    (H,12,17)(H,13,14)(H,15,1
    6)(H,18,19);/q;;+2/p-2/t2
    *5-,6-;/m00./s1;
    LUQCMRZJGIPGCC-PRKWKTPOSA-L    		 N[CH](CCC(=O)N[CH](CS[Hg]SC[CH](NC(=O)CC
    [CH](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=
    O)C(O)=O; N[C@@H](CCC(=O)N[C@@H](CS[Hg]S
    C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O
    )=O)C(=O)NCC(O)=O)C(O)=O; O=C(NC(C(=O)NC
    C(=O)O)CS[Hg]SCC(C(=O)NCC(=O)O)NC(=O)CCC
    (C(=O)O)N)CCC(C(=O)O)N; C(CC(=O)N[C@@H](
    CS[Hg]SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@
    @H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O
    )N; C(CC(=O)NC(CS[Hg]SCC(C(=O)NCC(=O)O)N
    C(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O
    )N    		 mercury bis(L-gamma-glutamyl-3-sulfido-L-alanylglycine);
    S-Mercury glutathione
    23217 HGE
    ZINC000000244880    		 3 C12 H17 N3 O2 InChI=1S/C12H17N3O2/c1-2-
    17-12(16)10-3-7-15(8-4-10
    )11-9-13-5-6-14-11/h5-6,9
    -10H,2-4,7-8H2,1H3;
    QYHCUDIPSWPYON-UHFFFAOYSA-N    		 CCOC(=O)C1CCN(CC1)c2cnccn2 ethyl 1-pyrazin-2-ylpiperidine-4-carboxylate
    23218 HGF
    CHEMBL1614995
    ZINC000064744267    		 1 C22 H20 N4 O3 InChI=1S/C22H20N4O3/c1-28
    -6-7-29-15-8-14(10-23-12-
    15)19-9-17-13(11-25-19)2-
    3-16-20-18(26-21(16)17)4-
    5-24-22(20)27/h2-3,8-12,2
    6H,4-7H2,1H3,(H,24,27);
    ZYTDQGRQFPNBGA-UHFFFAOYSA-N    		 O=C2c1c3c(nc1CCN2)c5c(cc3)cnc(c4cc(OCCOC
    )cnc4)c5; COCCOc1cncc(c1)c2cc3c4[nH]c5CC
    NC(=O)c5c4ccc3cn2; COCCOc1cc(cnc1)c2cc3c
    (ccc4c3[nH]c5c4C(=O)NCC5)cn2    		 2-[5-(2-methoxyethoxy)pyridin-3-yl]-8,9,10,11-tetrahydro-7H-pyrido[3',4':4,5]pyrrolo[2,3-f]isoquinolin-7-one
    23219 HGG
    ZINC000197905676    		 1 C26 H42 N7 O20 P3 S InChI=1S/C26H42N7O20P3S/c
    1-26(2,21(40)24(41)29-4-3
    -15(35)28-5-6-57-17(38)8-
    13(34)7-16(36)37)10-50-56
    (47,48)53-55(45,46)49-9-1
    4-20(52-54(42,43)44)19(39
    )25(51-14)33-12-32-18-22(
    27)30-11-31-23(18)33/h11-
    14,19-21,25,34,39-40H,3-1
    0H2,1-2H3,(H,28,35)(H,29,
    41)(H,36,37)(H,45,46)(H,4
    7,48)(H2,27,30,31)(H2,42,
    43,44)/t13-,14+,19+,20+,2
    1-,25+/m0/s1;
    IIYZSYKTQRIPRG-UPWLPGGHSA-N    		 O=C(O)CC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(
    C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(n
    cnc12)N)C(O)C3OP(=O)(O)O; CC(C)(CO[P](O)
    (=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1
    O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=
    O)NCCC(=O)NCCSC(=O)C[CH](O)CC(O)=O; CC(C
    )(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H](
    [C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)nc
    nc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@
    @H](O)CC(O)=O; CC(C)(COP(=O)(O)OP(=O)(O)
    OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O
    )C(C(=O)NCCC(=O)NCCSC(=O)CC(CC(=O)O)O)O;
    CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]
    1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)
    OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C
    [C@H](CC(=O)O)O)O    		 (3R,5S,9R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,21-tetrahydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatricosan-23-oic acid 3,5-dioxide;
    3-Hydroxyl Glutaryl CoA
    23220 HGH
    CHEMBL4464064    		 1 C13 H11 N5 O3 InChI=1S/C13H11N5O3/c14-1
    3-17-11-10(15-6-16-11)12(
    18-13)21-8-3-1-2-7(4-8)5-
    9(19)20/h1-4,6H,5H2,(H,19
    ,20)(H3,14,15,16,17,18);
    BLWZOYNPKKUDEW-UHFFFAOYSA-N    		 Nc1nc2[nH]cnc2c(Oc3cccc(CC(O)=O)c3)n1; c
    1cc(cc(c1)Oc2c3c([nH]cn3)nc(n2)N)CC(=O)O    		 2-[3-[(2-azanyl-9~{H}-purin-6-yl)oxy]phenyl]ethanoic acid
    23221 HGI
    DB04445    		 2 Hg I2 InChI=1S/Hg.2HI/h;2*1H/q+
    2;;/p-2;
    YFDLHELOZYVNJE-UHFFFAOYSA-L    		 I[Hg]I MERCURY (II) IODIDE;
    MERCURY DIIODIDE
    23222 HGJ 1 C23 H24 N6 O3 InChI=1S/C23H24N6O3/c1-3-
    29-19(11-14(2)27-29)22(32
    )26-23-25-17-12-16(21(24)
    31)9-10-18(17)28(23)13-20
    (30)15-7-5-4-6-8-15/h4-12
    ,20,30H,3,13H2,1-2H3,(H2,
    24,31)(H,25,26,32)/t20-/m
    0/s1;
    NMXJYHHOVIHSBO-FQEVSTJZSA-N    		 CCn1c(cc(n1)C)C(=O)Nc2nc3cc(ccc3n2C[C@@H
    ](c4ccccc4)O)C(=O)N; CCn1c(cc(n1)C)C(=O)
    Nc2nc3cc(ccc3n2CC(c4ccccc4)O)C(=O)N; CCn
    1nc(C)cc1C(=O)Nc2nc3cc(ccc3n2C[CH](O)c4c
    cccc4)C(N)=O; c1c3c(cc(c1)C(N)=O)nc(NC(c
    2cc(nn2CC)C)=O)n3CC(O)c4ccccc4; CCn1nc(C
    )cc1C(=O)Nc2nc3cc(ccc3n2C[C@H](O)c4ccccc
    4)C(N)=O    		 2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-1-[(2R)-2-hydroxy-2-phenylethyl]-1H-benzimidazole-5-carboxamide
    23223 HGK 1 C13 H11 N O4 InChI=1S/C13H11NO4/c15-12
    -8-11(5-6-14-12)18-10-3-1
    -9(2-4-10)7-13(16)17/h1-6
    H,7-8H2,(H,16,17);
    WRCYZEFOPRPDCR-UHFFFAOYSA-N    		 c1cc(ccc1CC(=O)O)OC2=CC=NC(=O)C2; OC(=O)
    Cc1ccc(OC2=CC=NC(=O)C2)cc1    		 2-[4-[(2-oxidanylidene-3~{H}-pyridin-4-yl)oxy]phenyl]ethanoic acid
    23224 HGL 0 C9 H12 N6 O3 InChI=1S/C9H12N6O3/c10-4(
    8(17)18)1-2-15-3-12-5-6(1
    5)13-9(11)14-7(5)16/h3-4H
    ,1-2,10H2,(H,17,18)(H3,11
    ,13,14,16)/t4-/m0/s1;
    GDUSYGWHRRYUNO-BYPYZUCNSA-N    		 N[C@@H](CCn1cnc2C(=O)NC(=Nc12)N)C(O)=O;
    c1nc2c(n1CCC(C(=O)O)N)N=C(NC2=O)N; c1nc2
    c(n1CC[C@@H](C(=O)O)N)N=C(NC2=O)N; N[CH]
    (CCn1cnc2C(=O)NC(=Nc12)N)C(O)=O; O=C(O)C
    (N)CCn1c2N=C(NC(=O)c2nc1)N    		 (2S)-2-amino-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)butanoic acid
    23225 HGM 0 C9 H11 N O3 InChI=1S/C9H11NO3/c1-10-8
    (9(12)13)6-2-4-7(11)5-3-6
    /h2-5,8,10-11H,1H3,(H,12,
    13)/t8-/m1/s1;
    IGBFTIYLYPOJFU-MRVPVSSYSA-N    		 CN[C@H](c1ccc(cc1)O)C(=O)O; CN[CH](C(O)=
    O)c1ccc(O)cc1; CN[C@@H](C(O)=O)c1ccc(O)c
    c1; CNC(c1ccc(cc1)O)C(=O)O    		 (2R)-2-(4-hydroxyphenyl)-2-(methylamino)ethanoic acid
    23226 HGN 0 Hg2 InChI=1S/2Hg;
    KYKQHSMYWLWROM-UHFFFAOYSA-N    		 [Hg].[Hg]; [Hg][Hg] mercuriomercury
    23227 HGP 0 C38 H77 N O8 P InChI=1S/C38H76NO8P/c1-6-
    8-10-12-14-16-18-19-21-22
    -24-26-28-30-37(40)44-34-
    36(35-46-48(42,43)45-33-3
    2-39(3,4)5)47-38(41)31-29
    -27-25-23-20-17-15-13-11-
    9-7-2/h36H,6-35H2,1-5H3/p
    +1/t36-/m1/s1;
    UIXXHROAQSBBOV-PSXMRANNSA-O    		 O=C(OCC(OC(=O)CCCCCCCCCCCCC)COP(=O)(OCC[
    N+](C)(C)C)O)CCCCCCCCCCCCCCC; CCCCCCCCCC
    CCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](
    C)(C)C)OC(=O)CCCCCCCCCCCCC; CCCCCCCCCCCC
    CCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)
    C)OC(=O)CCCCCCCCCCCCC; CCCCCCCCCCCCCCCC(
    =O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC
    CCCCCCCCCCC; CCCCCCCCCCCCCCCC(=O)OC[C@H]
    (CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC
    CCCCCCC    		 (1-HEXADECANOYL-2-TETRADECANOYL-GLYCEROL-3-YL) PHOSPHONYL CHOLINE
    23228 HGQ
    ZINC000005037781    		 4 C5 H4 Br N O InChI=1S/C5H4BrNO/c6-4-1-
    2-7-5(8)3-4/h1-3H,(H,7,8);
    SSLMGOKTIUIZLY-UHFFFAOYSA-N    		 C1=CNC(=O)C=C1Br; BrC1=CC(=O)NC=C1 4-bromanyl-1~{H}-pyridin-2-one
    23229 HGR
    ZINC000263620693    		 0 C23 H29 N O12 InChI=1S/C23H29NO12/c1-8(
    22(32)24-13-14(27)16(29)2
    1-20(15(13)28)33-7-34-21)
    5-10-3-4-12(11(26)6-10)35
    -23-18(31)17(30)19(36-23)
    9(2)25/h4-6,13-21,23,27-3
    1H,3,7H2,1-2H3,(H,24,32)/
    b8-5+/t13-,14+,15-,16-,17
    +,18+,19-,20+,21-,23-/m1/
    s1;
    LDTRVHIISSLXOQ-IIHALWDASA-N    		 CC(=O)[C@H]1O[C@@H](OC2=CCC(=CC2=O)/C=C(
    C)/C(=O)N[C@@H]3[C@H](O)[C@@H](O)[C@H]4O
    CO[C@H]4[C@@H]3O)[C@@H](O)[C@@H]1O; CC(=
    CC1=CC(=O)C(=CC1)OC2C(C(C(O2)C(=O)C)O)O)
    C(=O)NC3C(C(C4C(C3O)OCO4)O)O; C/C(=C\C1=
    CC(=O)C(=CC1)O[C@H]2[C@H]([C@@H]([C@H](O
    2)C(=O)C)O)O)/C(=O)N[C@@H]3[C@@H]([C@H](
    [C@@H]4[C@H]([C@@H]3O)OCO4)O)O; CC(=O)[C
    H]1O[CH](OC2=CCC(=CC2=O)C=C(C)C(=O)N[CH]
    3[CH](O)[CH](O)[CH]4OCO[CH]4[CH]3O)[CH](
    O)[CH]1O; C=1C(=O)C(=CCC=1[C@H]=C(C(NC3C
    (O)C(C2C(OCO2)C3O)O)=O)C)OC4OC(C(O)C4O)C
    (C)=O    		 Hygromycin A
    23230 HGS
    ZINC000006292519    		 4 C11 H19 N3 O6 S InChI=1S/C11H19N3O6S/c12-
    6(11(19)20)1-2-8(15)14-7(
    5-21)10(18)13-4-3-9(16)17
    /h6-7,21H,1-5,12H2,(H,13,
    18)(H,14,15)(H,16,17)(H,1
    9,20)/t6-,7+/m1/s1;
    HKBNQXMLSMKLJV-RQJHMYQMSA-N    		 C(CC(=O)NC(CS)C(=O)NCCC(=O)O)C(C(=O)O)N;
    C(CC(=O)N[C@@H](CS)C(=O)NCCC(=O)O)[C@H]
    (C(=O)O)N; N[CH](CCC(=O)N[CH](CS)C(=O)NC
    CC(O)=O)C(O)=O; N[C@H](CCC(=O)N[C@@H](CS
    )C(=O)NCCC(O)=O)C(O)=O    		 D-gamma-glutamyl-L-cysteinyl-beta-alanine
    23231 HGT
    ZINC000263620733    		 0 C8 H20 N2 O8 Sn InChI=1S/C8H17N2O5.3H2O.S
    n/c9-5-7(14)6(13)4(3-12)1
    5-8(5)10-1-2-11;;;;/h4-8,
    10,12-14H,1-3,9H2;3*1H2;/
    q-1;;;;+4/p-3/t4-,5-,6+,7
    +,8+;;;;/m0..../s1;
    MAPJSMXDKVHPKF-JEQMFHPXSA-K    		 N[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@H]1
    NCCO[Sn](O)(O)O; C(CO[Sn](O)(O)O)NC1C(C(
    C(C(O1)CO)O)O)N; O[Sn](O)(O)OCCNC1OC(C(O
    )C(O)C1N)CO; C(CO[Sn](O)(O)O)N[C@H]1[C@H
    ]([C@H]([C@@H]([C@@H](O1)CO)O)O)N; N[CH]
    1[CH](O)[CH](O)[CH](CO)O[CH]1NCCO[Sn](O)
    (O)O    		 (2-((2R,3S,4R,5S,6S)-3-AMINO-4,5-DIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YLAMINO)ETHOXY)STANNANETRIOL
    23232 HGU
    CHEMBL309499
    DB03770
    ZINC000014880922    		 2 C H5 N3 O InChI=1S/CH5N3O/c2-1(3)4-
    5/h5H,(H4,2,3,4);
    WFBHRSAKANVBKH-UHFFFAOYSA-N    		 NC(=N)NO; C(=N)(N)NO; [N@H]=C(N)NO N-HYDROXYGUANIDINE
    23233 HGV 1 C12 H20 N5 O11 P3 InChI=1S/C12H20N5O11P3/c1
    -6(29(19,20)21)30(22,23)2
    8-31(24,25)26-3-8-7(18)2-
    9(27-8)17-5-16-10-11(13)1
    4-4-15-12(10)17/h4-9,18H,
    2-3H2,1H3,(H,22,23)(H,24,
    25)(H2,13,14,15)(H2,19,20
    ,21)/t6-,7-,8+,9+/m0/s1;
    XGUYUUUETUJOLT-RBXMUDONSA-N    		 C[C@@H]([P](O)(O)=O)[P](O)(=O)O[P](O)(=O
    )OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3c(N)ncnc
    23; C[CH]([P](O)(O)=O)[P](O)(=O)O[P](O)(
    =O)OC[CH]1O[CH](C[CH]1O)n2cnc3c(N)ncnc23
    ; C[C@@H](P(=O)(O)O)P(=O)(O)OP(=O)(O)OC[
    C@@H]1[C@H](C[C@@H](O1)n2cnc3c2ncnc3N)O;
    CC(P(=O)(O)O)P(=O)(O)OP(=O)(O)OCC1C(CC(
    O1)n2cnc3c2ncnc3N)O; P(=O)(O)(OP(O)(C(C)
    P(O)(O)=O)=O)OCC3OC(n1cnc2c1ncnc2N)CC3O    		 2'-deoxy-5'-O-[(R)-hydroxy({(R)-hydroxy[(1S)-1-phosphonoethyl]phosphoryl}oxy)phosphoryl]adenosine
    23234 HGW
    ZINC000000967270    		 1 C4 H3 I N2 InChI=1S/C4H3IN2/c5-4-1-6
    -3-7-2-4/h1-3H;
    DNWRLMRKDSGSPL-UHFFFAOYSA-N    		 Ic1cncnc1; c1c(cncn1)I 5-iodanylpyrimidine
    23235 HGX
    ZINC000058633519    		 0 C38 H77 N O8 P InChI=1S/C38H76NO8P/c1-6-
    8-10-12-14-16-18-19-20-21
    -23-25-27-29-31-38(41)47-
    36(35-46-48(42,43)45-33-3
    2-39(3,4)5)34-44-37(40)30
    -28-26-24-22-17-15-13-11-
    9-7-2/h36H,6-35H2,1-5H3/p
    +1/t36-/m1/s1;
    AZEAMUNCULVBPK-PSXMRANNSA-O    		 CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC
    CCC)COP(=O)(O)OCC[N+](C)(C)C; CCCCCCCCCC
    CCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCCCC)CO[
    P](O)(=O)OCC[N+](C)(C)C; CCCCCCCCCCCCCCC
    CC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)CO[P@@]
    (=O)(O)OCC[N+](C)(C)C; CCCCCCCCCCCCCCCCC
    (=O)O[C@H](COC(=O)CCCCCCCCCCCC)CO[P](O)(
    =O)OCC[N+](C)(C)C; O=C(OCC(OC(=O)CCCCCCC
    CCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCC
    CCCCCCC    		 1-HEPTADECANOYL-2-TRIDECANOYL-3-GLYCEROL-PHOSPHONYL CHOLINE
    23236 HGY 4 C2 H5 N O3 InChI=1S/C2H5NO3/c3-1(4)2
    (5)6/h1,4H,3H2,(H,5,6)/t1
    -/m0/s1;
    ZHWLPDIRXJCEJY-SFOWXEAESA-N    		 N[CH](O)C(O)=O; C(C(=O)O)(N)O; [C@H](C(=
    O)O)(N)O; O=C(O)C(O)N; N[C@@H](O)C(O)=O    		 (2S)-amino(hydroxy)ethanoic acid;
    2-hydroxyglycine
    23237 HGZ
    CHEMBL454226
    ZINC000040859937    		 4 C13 H15 N O4 InChI=1S/C13H15NO4/c1-7-5
    -10(15)14-11-8(7)6-9(16-2
    )12(17-3)13(11)18-4/h5-6H
    ,1-4H3,(H,14,15);
    JAKHLWMOJRMVRW-UHFFFAOYSA-N    		 COc1cc2C(=CC(=O)Nc2c(OC)c1OC)C; O=C2C=C(
    c1c(c(OC)c(OC)c(OC)c1)N2)C; CC1=CC(=O)Nc
    2c1cc(c(c2OC)OC)OC    		 6,7,8-trimethoxy-4-methylquinolin-2(1H)-one
    23238 HH0
    ZINC000098208993    		 1 C36 H60 N5 O10 P InChI=1S/C36H60N5O10P/c1-
    20(2)17-28(42)39-30(22(5)
    6)35(46)41-31(23(7)8)34(4
    5)40-29(18-21(3)4)52(48,4
    9)51-27(19-26-15-13-12-14
    -16-26)33(44)37-24(9)32(4
    3)38-25(10)36(47)50-11/h1
    2-16,20-25,27,29-31H,17-1
    9H2,1-11H3,(H,37,44)(H,38
    ,43)(H,39,42)(H,40,45)(H,
    41,46)(H,48,49)/t24-,25-,
    27-,29+,30-,31-/m0/s1;
    CEPZPGMVMASQKU-ORDNGIEBSA-N    		 COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]
    (Cc1ccccc1)O[P](O)(=O)[C@H](CC(C)C)NC(=O
    )[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)
    C(C)C; O=C(OC)C(NC(=O)C(NC(=O)C(OP(=O)(O
    )C(NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(
    C)C)CC(C)C)Cc1ccccc1)C)C; COC(=O)[CH](C)
    NC(=O)[CH](C)NC(=O)[CH](Cc1ccccc1)O[P](O
    )(=O)[CH](CC(C)C)NC(=O)[CH](NC(=O)[CH](N
    C(=O)CC(C)C)C(C)C)C(C)C; CC(C)CC(NC(=O)C
    (C(C)C)NC(=O)C(C(C)C)NC(=O)CC(C)C)P(=O)(
    O)OC(Cc1ccccc1)C(=O)NC(C)C(=O)NC(C)C(=O)
    OC; C[C@@H](C(=O)N[C@@H](C)C(=O)OC)NC(=O
    )[C@H](Cc1ccccc1)O[P@](=O)([C@H](CC(C)C)
    NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=
    O)CC(C)C)O    		 methyl N-[(2S)-2-({(S)-hydroxy[(1R)-3-methyl-1-{[N-(3-methylbutanoyl)-L-valyl-L-valyl]amino}butyl]phosphoryl}oxy)-3-phenylpropanoyl]-L-alanyl-L-alaninate;
    IVA-VAL-VAL-LEU(P)-(O)PHE-ALA-ALA-OME
    23239 HH1
    DB04708
    ZINC000100376841    		 2 C37 H41 N3 O6 InChI=1S/C37H41N3O6/c38-3
    4(42)19-26-18-30(29-14-8-
    7-13-28(26)29)31-22-39-37
    (35(31)43,20-25-11-5-2-6-
    12-25)21-33(41)32(17-24-9
    -3-1-4-10-24)40-36(44)46-
    27-15-16-45-23-27/h1-14,2
    2,26-27,30,32-33,39,41H,1
    5-21,23H2,(H2,38,42)(H,40
    ,44)/t26-,27+,30-,32+,33+
    ,37+/m1/s1;
    SYNSHNDQFWMLJW-YZGRCXSVSA-N    		 NC(=O)C[CH]1C[CH](C2=CN[C](C[CH](O)[CH](
    Cc3ccccc3)NC(=O)O[CH]4CCOC4)(Cc5ccccc5)C
    2=O)c6ccccc16; c1ccc(cc1)CC(C(CC2(C(=O)C
    (=CN2)C3CC(c4c3cccc4)CC(=O)N)Cc5ccccc5)O
    )NC(=O)OC6CCOC6; O=C(OC1CCOC1)NC(Cc2cccc
    c2)C(O)CC3(C(=O)C(=CN3)C5c4ccccc4C(CC(=O
    )N)C5)Cc6ccccc6; NC(=O)C[C@H]1C[C@@H](C2
    =CN[C@](C[C@H](O)[C@H](Cc3ccccc3)NC(=O)O
    [C@H]4CCOC4)(Cc5ccccc5)C2=O)c6ccccc16; c
    1ccc(cc1)C[C@@H]([C@H](C[C@]2(C(=O)C(=CN
    2)[C@@H]3C[C@@H](c4c3cccc4)CC(=O)N)Cc5cc
    ccc5)O)NC(=O)O[C@H]6CCOC6    		 (3S)-TETRAHYDROFURAN-3-YL (1R)-3-{(2R)-4-[(1S,3S)-3-(2-AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL]-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL}-1-BENZYL-2-HYDROXYPROPYLCARBAMATE;
    (S)-TETRAHYDROFURAN-3-YL (2S,3S)-4-((S)-4-((1R,3R)-3-(2-AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUTAN-2-YLCARBAMATE
    23240 HH2
    DB04047
    ZINC000012504112    		 17 C7 H9 N5 O8 P2 InChI=1S/C7H9N5O8P2/c8-7-
    11-5-4(6(13)12-7)10-3(1-9
    -5)2-19-22(17,18)20-21(14
    ,15)16/h1H,2H2,(H,17,18)(
    H2,14,15,16)(H3,8,9,11,12
    ,13);
    AMDUVUKDRBIVAH-UHFFFAOYSA-N    		 O=P(O)(O)OP(=O)(O)OCc1nc2C(=O)NC(=Nc2nc1
    )N; NC1=Nc2ncc(CO[P](O)(=O)O[P](O)(O)=O)
    nc2C(=O)N1; NC1=Nc2ncc(CO[P@@](O)(=O)O[P
    ](O)(O)=O)nc2C(=O)N1; c1c(nc2c(n1)N=C(NC
    2=O)N)COP(=O)(O)OP(=O)(O)O; c1c(nc2c(n1)
    N=C(NC2=O)N)CO[P@](=O)(O)OP(=O)(O)O    		 6-HYDROXYMETHYLPTERIN-DIPHOSPHATE;
    [PTERIN-6-YL METHANYL]-PHOSPHONOPHOSPHATE
    23241 HH3
    ZINC000000119975    		 1 C9 H9 N O4 InChI=1S/C9H9NO4/c11-7(10
    -8(12)9(13)14)6-4-2-1-3-5
    -6/h1-5,8,12H,(H,10,11)(H
    ,13,14)/t8-/m0/s1;
    GCWCVCCEIQXUQU-QMMMGPOBSA-N    		 c1ccc(cc1)C(=O)N[C@H](C(=O)O)O; O=C(NC(O
    )C(=O)O)c1ccccc1; c1ccc(cc1)C(=O)NC(C(=O
    )O)O; O[CH](NC(=O)c1ccccc1)C(O)=O; O[C@H
    ](NC(=O)c1ccccc1)C(O)=O    		 (2S)-hydroxy[(phenylcarbonyl)amino]ethanoic acid;
    alpha-hydroxyhippuric acid
    23242 HH4
    CHEMBL4460800
    ZINC000002579954    		 1 C14 H18 O3 InChI=1S/C14H18O3/c1-14(2
    ,3)11-6-4-10(5-7-11)12(15
    )8-9-13(16)17/h4-7H,8-9H2
    ,1-3H3,(H,16,17);
    XJHBTHNAMOUNRQ-UHFFFAOYSA-N    		 c1(ccc(C(CCC(O)=O)=O)cc1)C(C)(C)C; CC(C)
    (C)c1ccc(cc1)C(=O)CCC(=O)O; CC(C)(C)c1cc
    c(cc1)C(=O)CCC(O)=O    		 4-(4-tert-butylphenyl)-4-oxobutanoic acid
    23243 HH5
    CHEMBL4449374
    ZINC000006886310    		 1 C5 H4 I N5 InChI=1S/C5H4IN5/c6-3-2-4
    (9-1-8-2)11-5(7)10-3/h1H,
    (H3,7,8,9,10,11);
    CQYPNVKLVHHOSJ-UHFFFAOYSA-N    		 Nc1nc(I)c2[nH]cnc2n1; c1[nH]c2c(n1)nc(nc
    2I)N    		 6-iodanyl-7~{H}-purin-2-amine
    23244 HH6
    CHEMBL2042885
    ZINC000084722807    		 1 C13 H10 N2 O2 InChI=1S/C13H10N2O2/c16-9
    -3-1-8(2-4-9)13-11-6-5-10
    (17)7-12(11)14-15-13/h1-7
    ,16-17H,(H,14,15);
    MUAYFXCYAHFDBS-UHFFFAOYSA-N    		 c1cc(ccc1c2c3ccc(cc3[nH]n2)O)O; Oc1ccc(c
    c1)c2n[nH]c3cc(O)ccc23; n2c(c1ccc(O)cc1n
    2)c3ccc(O)cc3    		 3-(4-hydroxyphenyl)-1H-indazol-6-ol
    23245 HH7 1 C12 H13 Cl2 N3 O InChI=1S/C12H13Cl2N3O/c13
    -9-2-3-11(10(14)8-9)18-7-
    1-4-15-12-16-5-6-17-12/h2
    -3,5-6,8H,1,4,7H2,(H2,15,
    16,17);
    UQDWUIGCVIDYPD-UHFFFAOYSA-N    		 N(CCCOc1c(cc(Cl)cc1)Cl)c2nccn2; c1cc(c(c
    c1Cl)Cl)OCCCNc2[nH]ccn2; Clc1ccc(OCCCNc2
    [nH]ccn2)c(Cl)c1    		 N-[3-(2,4-dichlorophenoxy)propyl]-1H-imidazol-2-amine
    23246 HH8
    ZINC000036533204    		 7 C8 H5 Br N2 InChI=1S/C8H5BrN2/c9-7-3-
    5-11-8-6(7)2-1-4-10-8/h1-
    5H;
    QYXNSNJTMIEAPG-UHFFFAOYSA-N    		 Brc1ccnc2ncccc12; c1cc2c(ccnc2nc1)Br 4-bromanyl-1,8-naphthyridine
    23247 HH9
    CHEMBL4851268    		 4 C14 H7 Cl O4 InChI=1S/C14H7ClO4/c15-10
    -6-7(14(17)18)5-9-12(16)8
    -3-1-2-4-11(8)19-13(9)10/
    h1-6H,(H,17,18);
    XMSOQTUJOFAGGK-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)c3cc(cc(c3O2)Cl)C(=O)O;
    OC(=O)c1cc(Cl)c2Oc3ccccc3C(=O)c2c1    		 4-chloranyl-9-oxidanylidene-xanthene-2-carboxylic acid
    23248 HHA
    CHEMBL1233316
    DB02124
    ZINC000005835424    		 6 C7 H9 N O3 InChI=1S/C7H9NO3/c8-6-4(7
    (10)11)2-1-3-5(6)9/h1-3,5
    -6,9H,8H2,(H,10,11)/t5-,6
    -/m0/s1;
    XBTXTLKLSHACSS-WDSKDSINSA-N    		 N[CH]1[CH](O)C=CC=C1C(O)=O; C1=C[C@@H]([
    C@H](C(=C1)C(=O)O)N)O; N[C@@H]1[C@@H](O)
    C=CC=C1C(O)=O; O=C(O)C1=CC=CC(O)C1N; C1=
    CC(C(C(=C1)C(=O)O)N)O    		 (2S,3S)-TRANS-2,3-DIHYDRO-3-HYDROXYANTHRANILIC ACID
    23249 HHB 1 C12 H11 N3 O2 InChI=1S/C12H11N3O2/c16-1
    2(17)7-9-2-1-3-10(6-9)15-
    11-4-5-13-8-14-11/h1-6,8H
    ,7H2,(H,16,17)(H,13,14,15
    );
    BMWRKSIJFRXVQQ-UHFFFAOYSA-N    		 c1cc(cc(c1)Nc2ccncn2)CC(=O)O; OC(=O)Cc1c
    ccc(Nc2ccncn2)c1    		 2-[3-(pyrimidin-4-ylamino)phenyl]ethanoic acid
    23250 HHC 0 C13 H15 N5 O4 S InChI=1S/C13H15N5O4S/c14-
    7(10(15)19)4-17-11(20)6-1
    -2-16-8(3-6)12-18-9(5-23-
    12)13(21)22/h1-3,7,9H,4-5
    ,14H2,(H2,15,19)(H,17,20)
    (H,21,22)/t7-,9+/m1/s1;
    OCKXDMGUYKOZJM-APPZFPTMSA-N    		 c1cnc(cc1C(=O)NCC(C(=O)N)N)C2=NC(CS2)C(=
    O)O; c1cnc(cc1C(=O)NC[C@H](C(=O)N)N)C2=N
    [C@@H](CS2)C(=O)O; N[C@H](CNC(=O)c1ccnc(
    c1)C2=N[C@@H](CS2)C(O)=O)C(N)=O; N[CH](C
    NC(=O)c1ccnc(c1)C2=N[CH](CS2)C(O)=O)C(N)
    =O    		 ~{N}-[(2~{R})-2,3-bis(azanyl)-3-oxidanylidene-propyl]-2-[(4~{R})-4-methanoyl-4,5-dihydro-1,3-thiazol-2-yl]pyridine-4-carboxamide
    23251 HHD
    ZINC000114505057    		 0 C7 H12 O5 InChI=1S/C7H12O5/c8-5(4-7
    (11)12)2-1-3-6(9)10/h5,8H
    ,1-4H2,(H,9,10)(H,11,12)/
    t5-/m0/s1;
    LUQDBMUJZYJYMT-YFKPBYRVSA-N    		 O[CH](CCCC(O)=O)CC(O)=O; C(CC(CC(=O)O)O)
    CC(=O)O; O=C(O)CC(O)CCCC(=O)O; C(C[C@@H]
    (CC(=O)O)O)CC(=O)O; O[C@@H](CCCC(O)=O)CC
    (O)=O    		 (3S)-3-HYDROXYHEPTANEDIOIC ACID
    23252 HHE 2 C30 H45 Cl N4 O4 InChI=1S/C30H45ClN4O4/c1-
    4-19(28(38)33-27-20-9-18-
    10-21(27)14-30(39,12-18)1
    3-20)11-25(36)23(32)15-34
    -16-26(37)35(17-29(34,2)3
    )24-8-6-5-7-22(24)31/h5-8
    ,18-21,23,25,27,36,39H,4,
    9-17,32H2,1-3H3,(H,33,38)
    /t18-,19-,20-,21+,23+,25+
    ,27-,30-/m1/s1;
    MGQQKSSUXHKDSK-PTMRNKDMSA-N    		 CC[C@H](C[C@@H]([C@H](CN1CC(=O)N(CC1(C)C
    )c2ccccc2Cl)N)O)C(=O)NC3[C@@H]4CC5C[C@H]
    3CC(C4)(C5)O; CCC(CC(C(CN1CC(=O)N(CC1(C)
    C)c2ccccc2Cl)N)O)C(=O)NC3C4CC5CC3CC(C5)(
    C4)O; CC[CH](C[CH](O)[CH](N)CN1CC(=O)N(C
    C1(C)C)c2ccccc2Cl)C(=O)NC3[CH]4CC5C[CH]3
    CC(O)(C5)C4; O=C(NC3C2CC1CC3CC(O)(C1)C2)
    C(CC)CC(O)C(N)CN4C(CN(C(=O)C4)c5ccccc5Cl
    )(C)C; CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=
    O)N(CC1(C)C)c2ccccc2Cl)C(=O)NC3[C@@H]4CC
    5C[C@H]3CC(O)(C5)C4    		 (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-[(1R,2S,3S,5S,7S)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]hexanamide
    23253 HHF
    CHEMBL210276
    ZINC000006116596    		 2 C15 H10 O4 InChI=1S/C15H10O4/c16-10-
    6-7-11-12(8-10)19-15(14(1
    8)13(11)17)9-4-2-1-3-5-9/
    h1-8,16,18H;
    UWQJWDYDYIJWKY-UHFFFAOYSA-N    		 O=C1c3c(OC(=C1O)c2ccccc2)cc(O)cc3; c1ccc
    (cc1)C2=C(C(=O)c3ccc(cc3O2)O)O; Oc1ccc2C
    (=O)C(=C(Oc2c1)c3ccccc3)O    		 3,7-dihydroxy-2-phenyl-4H-chromen-4-one
    23254 HHG
    DB04199
    ZINC000002392216    		 3 C9 H19 O7 P InChI=1S/C9H19O7P/c1-2-3-
    4-5-9(11)15-6-8(10)7-16-1
    7(12,13)14/h8,10H,2-7H2,1
    H3,(H2,12,13,14)/t8-/m0/s
    1;
    FIMVTNBZKNVWDN-QMMMGPOBSA-N    		 CCCCCC(=O)OC[C@@H](COP(=O)(O)O)O; CCCCCC
    (=O)OC[C@H](O)CO[P](O)(O)=O; CCCCCC(=O)O
    C[CH](O)CO[P](O)(O)=O; CCCCCC(=O)OCC(COP
    (=O)(O)O)O; O=P(O)(O)OCC(O)COC(=O)CCCCC    		 (2R)-2-HYDROXY-3-(PHOSPHONOOXY)PROPYL HEXANOATE;
    1-MONOHEXANOYL-2-HYDROXY-SN-GLYCERO-3-PHOSPHATE
    23255 HHH
    DB07896
    ZINC000000388426    		 5 C8 H8 O4 InChI=1S/C8H8O4/c9-6-3-1-
    5(2-4-6)7(10)8(11)12/h1-4
    ,7,9-10H,(H,11,12)/t7-/m0
    /s1;
    YHXHKYRQLYQUIH-ZETCQYMHSA-N    		 O[C@H](C(O)=O)c1ccc(O)cc1; O=C(O)C(O)c1c
    cc(O)cc1; c1cc(ccc1C(C(=O)O)O)O; c1cc(cc
    c1[C@@H](C(=O)O)O)O; O[CH](C(O)=O)c1ccc(
    O)cc1    		 (2S)-hydroxy(4-hydroxyphenyl)ethanoic acid
    23256 HHI 1 C6 H7 N3 O2 InChI=1S/C6H7N3O2/c7-5(6(
    10)11)1-4-2-8-3-9-4/h2-3,
    7H,1H2,(H,8,9)(H,10,11)/b
    7-5+;
    KOGKMQJSUUSGFN-FNORWQNLSA-N    		 OC(=O)C(=N)Cc1[nH]cnc1; O=C(O)C(=[N@H])C
    c1cncn1; c1c([nH]cn1)CC(=N)C(=O)O; [H]/N
    =C(/Cc1cnc[nH]1)\C(=O)O    		 (2Z)-3-(1H-imidazol-5-yl)-2-iminopropanoic acid
    23257 HHJ
    CHEMBL1934757
    ZINC000082158125    		 2 C21 H23 N7 O6 InChI=1S/C21H23N7O6/c22-2
    0-26-17-14(18(31)27-20)25
    -9-28(17)19-16(30)15(29)1
    3(34-19)8-33-21(32)23-6-5
    -10-7-24-12-4-2-1-3-11(10
    )12/h1-4,7,9,13,15-16,19,
    24,29-30H,5-6,8H2,(H,23,3
    2)(H3,22,26,27,31)/t13-,1
    5-,16-,19-/m1/s1;
    WKHCFGWBMMFLHU-NVQRDWNXSA-N    		 NC1=NC(=O)c2ncn([C@@H]3O[C@H](COC(=O)NCC
    c4c[nH]c5ccccc45)[C@@H](O)[C@H]3O)c2N1;
    c1ccc2c(c1)c(c[nH]2)CCNC(=O)OC[C@@H]3[C@
    H]([C@H]([C@@H](O3)n4cnc5c4NC(=NC5=O)N)O
    )O; c1ccc2c(c1)c(c[nH]2)CCNC(=O)OCC3C(C(
    C(O3)n4cnc5c4NC(=NC5=O)N)O)O; O=C5N=C(N)
    Nc1c5ncn1C2OC(C(O)C2O)COC(=O)NCCc4c3cccc
    c3nc4; NC1=NC(=O)c2ncn([CH]3O[CH](COC(=O
    )NCCc4c[nH]c5ccccc45)[CH](O)[CH]3O)c2N1    		 5'-O-{[2-(1H-indol-3-yl)ethyl]carbamoyl}guanosine
    23258 HHK
    DB04486
    ZINC000012504366    		 0 C8 H18 N2 O2 InChI=1S/C8H18N2O2/c9-6-4
    -2-1-3-5-7(10)8(11)12/h7H
    ,1-6,9-10H2,(H,11,12)/t7-
    /m0/s1;
    KMPBBRFCAYFTMR-ZETCQYMHSA-N    		 O=C(O)C(N)CCCCCCN; NCCCCCC[CH](N)C(O)=O;
    C(CCCN)CCC(C(=O)O)N; NCCCCCC[C@H](N)C(O
    )=O; C(CCCN)CC[C@@H](C(=O)O)N    		 (2S)-2,8-DIAMINOOCTANOIC ACID
    23259 HHL
    CHEMBL4757810    		 1 C23 H21 Cl2 F N4 O4 InChI=1S/C23H21Cl2FN4O4/c
    1-12-6-5-7-16(29-22(31)13
    (2)26)21(12)30-23-27-9-14
    (10-28-23)34-11-15-19(24)
    17(32-3)8-18(33-4)20(15)2
    5/h5-10H,2,11H2,1,3-4H3,(
    H,29,31)(H,27,28,30);
    GRLPJXHTSUIFNY-UHFFFAOYSA-N    		 Cc1cccc(c1Nc2ncc(cn2)OCc3c(c(cc(c3Cl)OC)
    OC)Cl)NC(=O)C(=C)F; COc1cc(OC)c(Cl)c(COc
    2cnc(Nc3c(C)cccc3NC(=O)C(F)=C)nc2)c1Cl    		 N-[2-[[5-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]methoxy]pyrimidin-2-yl]amino]-3-methyl-phenyl]-2-fluoranyl-prop-2-enamide
    23260 HHM
    CHEMBL5176836    		 1 C18 H15 Cl2 N3 O InChI=1S/C18H15Cl2N3O/c19
    -16-7-14(8-17(20)9-16)10-
    22-18(24)15-3-1-2-13(6-15
    )11-23-5-4-21-12-23/h1-9,
    12H,10-11H2,(H,22,24);
    JZXCLJKOXUVFTA-UHFFFAOYSA-N    		 c1cc(cc(c1)C(=O)NCc2cc(cc(c2)Cl)Cl)Cn3cc
    nc3; c3(cc(CNC(c1cc(ccc1)Cn2ccnc2)=O)cc(
    c3)Cl)Cl; Clc1cc(Cl)cc(CNC(=O)c2cccc(Cn3
    ccnc3)c2)c1    		 N-[(3,5-dichlorophenyl)methyl]-3-[(1H-imidazol-1-yl)methyl]benzamide
    23261 HHN
    CHEMBL3423442
    ZINC000000967317    		 2 C4 H3 Br N2 InChI=1S/C4H3BrN2/c5-4-1-
    6-3-7-2-4/h1-3H;
    GYCPLYCTMDTEPU-UHFFFAOYSA-N    		 Brc1cncnc1; c1c(cncn1)Br 5-bromanylpyrimidine
    23262 HHO
    DB07897
    ZINC000006620299    		 0 C9 H21 N O2 InChI=1S/C9H21NO2/c11-8-6
    -4-2-1-3-5-7-10-9-12/h10-
    12H,1-9H2;
    SJEVZMRZAJQYFZ-UHFFFAOYSA-N    		 C(CCCCO)CCCNCO; OCCCCCCCCNCO 1-(HYDROXYMETHYLENEAMINO)-8-HYDROXY-OCTANE
    23263 HHP 0 C7 H9 N5 O2 InChI=1/C7H9N5O2/c8-7-11-
    5-4(6(14)12-7)10-3(2-13)1
    -9-5/h13H,1-2H2,(H4,8,9,1
    1,12,14)/f/h9,12H,8H2;
    CQQNNQTXUGLUEV-AAQHSVFUCM    		 NC1=NC2=C(N=C(CO)CN2)C(=O)N1; O=C1NC(=NC
    =2NCC(=NC1=2)CO)N; C1C(=NC2=C(N1)N=C(NC2
    =O)N)CO    		 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN
    23264 HHQ 8 C5 H4 I N O InChI=1S/C5H4INO/c6-4-1-2
    -7-5(8)3-4/h1-2H,3H2;
    GRVSGGNZRNHMQI-UHFFFAOYSA-N    		 C1C(=CC=NC1=O)I; IC1=CC=NC(=O)C1 4-iodanyl-3~{H}-pyridin-2-one
    23265 HHR
    CHEMBL101541
    DB03197
    ZINC000016051887    		 17 C7 H7 N5 O2 InChI=1S/C7H7N5O2/c8-7-11
    -5-4(6(14)12-7)10-3(2-13)
    1-9-5/h1,13H,2H2,(H3,8,9,
    11,12,14);
    XGWIBNWDLMIPNF-UHFFFAOYSA-N    		 c1c(nc2c(n1)N=C(NC2=O)N)CO; O=C1c2nc(cnc
    2N=C(N1)N)CO; NC1=Nc2ncc(CO)nc2C(=O)N1    		 6-HYDROXYMETHYLPTERIN
    23266 HHS
    CHEMBL566727
    ZINC000005127809    		 3 C7 H5 N5 O3 InChI=1S/C7H5N5O3/c8-7-11
    -4-3(5(13)12-7)10-2(1-9-4
    )6(14)15/h1H,(H,14,15)(H3
    ,8,9,11,12,13);
    QABAUCFGPWONOG-UHFFFAOYSA-N    		 c1c(nc2c(n1)N=C(NC2=O)N)C(=O)O; NC1=Nc2n
    cc(nc2C(=O)N1)C(O)=O; O=C(O)c1nc2C(=O)NC
    (=Nc2nc1)N    		 6-CARBOXYPTERIN;
    2-amino-4-oxo-3,4-dihydropteridine-6-carboxylic acid
    23267 HHT
    ZINC000079362741    		 10 C9 H9 Br O3 InChI=1S/C9H9BrO3/c1-13-8
    -5-7(10)3-2-6(8)4-9(11)12
    /h2-3,5H,4H2,1H3,(H,11,12
    );
    RNRCAQYXOAHKGD-UHFFFAOYSA-N    		 COc1cc(Br)ccc1CC(O)=O; COc1cc(ccc1CC(=O)
    O)Br    		 2-(4-bromanyl-2-methoxy-phenyl)ethanoic acid
    23268 HHU 0 C10 H14 N3 O9 P InChI=1S/C10H14N3O9P/c14-
    4-11-7-8(16)5(3-21-23(18,
    19)20)22-9(7)13-2-1-6(15)
    12-10(13)17/h1-2,4-5,7-9,
    16H,3H2,(H,11,14)(H,12,15
    ,17)(H2,18,19,20)/t5-,7-,
    8-,9-/m1/s1;
    BVKBFAYJTMOFKA-ZOQUXTDFSA-N    		 O[C@@H]1[C@@H](CO[P](O)(O)=O)O[C@H]([C@@
    H]1NC=O)N2C=CC(=O)NC2=O; C1=CN(C(=O)NC1=
    O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O
    )O)O)NC=O; C1=CN(C(=O)NC1=O)C2C(C(C(O2)C
    OP(=O)(O)O)O)NC=O; O[CH]1[CH](CO[P](O)(O
    )=O)O[CH]([CH]1NC=O)N2C=CC(=O)NC2=O    		 [(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-formamido-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
    23269 HHV
    ZINC000004344030    		 6 C10 H11 N5 O InChI=1S/C10H11N5O/c11-9(
    16)8-6-14-15-10(8)13-5-7-
    2-1-3-12-4-7/h1-4,6H,5H2,
    (H2,11,16)(H2,13,14,15);
    LBLVYSJDBWSBHZ-UHFFFAOYSA-N    		 c1cc(cnc1)CNc2c(cn[nH]2)C(=O)N; NC(=O)c1
    cn[nH]c1NCc2cccnc2; O=C(c2c(NCc1cccnc1)n
    nc2)N    		 5-[(pyridin-3-ylmethyl)amino]-1H-pyrazole-4-carboxamide
    23270 HHW 2 C16 H12 Cl N O3 InChI=1S/C16H12ClNO3/c17-
    13-5-7-14(8-6-13)18-16(21
    )12-3-1-2-11(10-12)4-9-15
    (19)20/h1-10H,(H,18,21)(H
    ,19,20)/b9-4+;
    LCXLBLQWTJEACF-RUDMXATFSA-N    		 c1cc(cc(c1)C(=O)Nc2ccc(cc2)Cl)/C=C/C(=O)
    O; OC(=O)C=Cc1cccc(c1)C(=O)Nc2ccc(Cl)cc2
    ; OC(=O)\C=C\c1cccc(c1)C(=O)Nc2ccc(Cl)cc
    2; c1cc(cc(c1)C(=O)Nc2ccc(cc2)Cl)C=CC(=O
    )O    		 (~{E})-3-[3-[(4-chlorophenyl)carbamoyl]phenyl]prop-2-enoic acid
    23271 HHX 0 C11 H16 N3 O9 P InChI=1S/C11H16N3O9P/c1-1
    3(5-15)8-9(17)6(4-22-24(1
    9,20)21)23-10(8)14-3-2-7(
    16)12-11(14)18/h2-3,5-6,8
    -10,17H,4H2,1H3,(H,12,16,
    18)(H2,19,20,21)/t6-,8-,9
    -,10-/m1/s1;
    CCDZTXGHNXOAPJ-PEBGCTIMSA-N    		 CN(C=O)[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)
    =O)O[C@H]1N2C=CC(=O)NC2=O; CN(C=O)[CH]1[
    CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=O
    )NC2=O; CN(C=O)[C@@H]1[C@@H]([C@H](O[C@H
    ]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O; CN(C=O)
    C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O    		 [(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-[methanoyl(methyl)amino]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
    23272 HHY
    CHEMBL4442518
    ZINC000004218189    		 1 C11 H10 N2 O3 InChI=1S/C11H10N2O3/c14-1
    0(15)7-6-9-12-13-11(16-9)
    8-4-2-1-3-5-8/h1-5H,6-7H2
    ,(H,14,15);
    CUYMDSTYUZAYFH-UHFFFAOYSA-N    		 c1ccc(cc1)c2nnc(o2)CCC(=O)O; OC(=O)CCc1o
    c(nn1)c2ccccc2; OC(=O)CCc1nnc(o1)c2ccccc
    2    		 3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoic acid
    23273 HHZ 2 C18 H26 N5 O15 P3 InChI=1S/C18H26N5O15P3/c1
    9-17-16-11(2-1-3-20-14(26
    )9-34-5-4-24)7-23(18(16)2
    2-10-21-17)15-6-12(25)13(
    36-15)8-35-40(30,31)38-41
    (32,33)37-39(27,28)29/h7,
    10,12-13,15,24-25H,3-6,8-
    9H2,(H,20,26)(H,30,31)(H,
    32,33)(H2,19,21,22)(H2,27
    ,28,29)/t12-,13+,15+/m0/s
    1;
    FDFHIISDJKYZQH-GZBFAFLISA-N    		 c1c(c2c(ncnc2n1[C@H]3C[C@@H]([C@H](O3)CO
    P(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N)C#CCNC(=
    O)COCCO; Nc1ncnc2n(cc(C#CCNC(=O)COCCO)c1
    2)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P]
    (O)(=O)O[P](O)(O)=O)O3; c1c(c2c(ncnc2n1C
    3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
    )N)C#CCNC(=O)COCCO; Nc1ncnc2n(cc(C#CCNC(
    =O)COCCO)c12)[CH]3C[CH](O)[CH](CO[P](O)(
    =O)O[P](O)(=O)O[P](O)(O)=O)O3    		 [[(2~{R},3~{S},5~{R})-5-[4-azanyl-5-[3-[2-(2-hydroxyethyloxy)ethanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    23274 HI0
    CHEMBL1689139
    ZINC000095547354    		 2 C43 H45 Cl N8 O4 S2 InChI=1S/C43H45ClN8O4S2/c
    1-49(2)21-20-34(29-57-36-
    9-4-3-5-10-36)47-40-19-17
    -37(27-42(40)52(53)54)58(
    55,56)48-43-39-18-16-35(2
    6-41(39)45-30-46-43)51-24
    -22-50(23-25-51)28-32-8-6
    -7-11-38(32)31-12-14-33(4
    4)15-13-31/h3-19,26-27,30
    ,34,47H,20-25,28-29H2,1-2
    H3,(H,45,46,48)/t34-/m1/s
    1;
    LLJSSTLCMHGPSB-UUWRZZSWSA-N    		 [O-][N+](=O)c2cc(ccc2NC(CCN(C)C)CSc1cccc
    c1)S(=O)(=O)Nc7ncnc6cc(N5CCN(Cc4c(c3ccc(
    Cl)cc3)cccc4)CC5)ccc67; CN(C)CC[C@H](CSc
    1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)
    Nc3c4ccc(cc4ncn3)N5CCN(CC5)Cc6ccccc6c7cc
    c(cc7)Cl; CN(C)CCC(CSc1ccccc1)Nc2ccc(cc2
    [N+](=O)[O-])S(=O)(=O)Nc3c4ccc(cc4ncn3)N
    5CCN(CC5)Cc6ccccc6c7ccc(cc7)Cl; CN(C)CC[
    C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[
    S](=O)(=O)Nc3ncnc4cc(ccc34)N5CCN(CC5)Cc6
    ccccc6c7ccc(Cl)cc7; CN(C)CC[CH](CSc1cccc
    c1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)Nc3
    ncnc4cc(ccc34)N5CCN(CC5)Cc6ccccc6c7ccc(C
    l)cc7    		 (R)-N-(7-(4-((4'-chlorobiphenyl-2-yl)methyl)piperazin-1-yl)quinazolin-4-yl)-4-(4-(dimethylamino)-1-(phenylthio)butan-2-ylamino)-3-nitrobenzenesulfonamide
    23275 HI1
    CHEMBL259895
    ZINC000024942918    		 2 C36 H45 Br N4 O6 InChI=1S/C36H45BrN4O6/c1-
    35(2,3)31(39-34(45)47-4)3
    2(43)40-41(23-25-15-17-27
    (37)18-16-25)20-10-19-36(
    46,22-24-11-6-5-7-12-24)3
    3(44)38-30-28-14-9-8-13-2
    6(28)21-29(30)42/h5-9,11-
    18,29-31,42,46H,10,19-23H
    2,1-4H3,(H,38,44)(H,39,45
    )(H,40,43)/t29-,30+,31-,3
    6-/m1/s1;
    BUXZHPPMFKNUOP-LCNNHFSHSA-N    		 Brc1ccc(cc1)CN(NC(=O)C(NC(=O)OC)C(C)(C)C
    )CCCC(O)(C(=O)NC3c2ccccc2CC3O)Cc4ccccc4;
    CC(C)(C)C(C(=O)NN(CCCC(Cc1ccccc1)(C(=O)
    NC2c3ccccc3CC2O)O)Cc4ccc(cc4)Br)NC(=O)OC
    ; COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1c
    cccc1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)Cc
    4ccc(Br)cc4)C(C)(C)C; COC(=O)N[CH](C(=O)
    NN(CCC[C](O)(Cc1ccccc1)C(=O)N[CH]2[CH](O
    )Cc3ccccc23)Cc4ccc(Br)cc4)C(C)(C)C; CC(C
    )(C)[C@@H](C(=O)N[N@](CCC[C@@](Cc1ccccc1
    )(C(=O)N[C@H]2c3ccccc3C[C@H]2O)O)Cc4ccc(
    cc4)Br)NC(=O)OC    		 METHYL [(1S)-1-({2-[(4R)-4-BENZYL-4-HYDROXY-5-{[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-5-OXOPENTYL]-2-(4-BROMOBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE
    23276 HI3
    CHEMBL2011266
    ZINC000084603192    		 2 C25 H20 F3 N3 O4 S InChI=1S/C25H20F3N3O4S/c1
    -13-9-18-21(11-20(13)28)3
    1(12-14-10-15(26)4-7-19(1
    4)27)23(22(18)17-3-2-8-29
    -24(17)32)25(33)30-36(34,
    35)16-5-6-16/h2-4,7-11,16
    H,5-6,12H2,1H3,(H,29,32)(
    H,30,33);
    GXKRHWPFLHJAKI-UHFFFAOYSA-N    		 Cc1cc2c(cc1F)n(Cc3cc(F)ccc3F)c(C(=O)N[S]
    (=O)(=O)C4CC4)c2C5=CC=CNC5=O; O=S(=O)(NC
    (=O)c2c(c1cc(c(F)cc1n2Cc3cc(F)ccc3F)C)C4
    =CC=CNC4=O)C5CC5; Cc1cc2c(cc1F)n(c(c2C3=
    CC=CNC3=O)C(=O)NS(=O)(=O)C4CC4)Cc5cc(ccc
    5F)F    		 N-(cyclopropylsulfonyl)-1-(2,5-difluorobenzyl)-6-fluoro-5-methyl-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxamide
    23277 HI4
    CHEMBL2043298
    ZINC000084669368    		 2 C23 H18 F N3 O5 InChI=1S/C23H18FN3O5/c1-2
    -13-5-8-19-17(10-13)20(16
    -4-3-9-25-22(16)28)21(23(
    29)30)26(19)12-14-11-15(2
    7(31)32)6-7-18(14)24/h3-1
    1H,2,12H2,1H3,(H,25,28)(H
    ,29,30);
    SRVDXIHMBLZCQO-UHFFFAOYSA-N    		 CCc1ccc2c(c1)c(c(n2Cc3cc(ccc3F)[N+](=O)[
    O-])C(=O)O)C4=CC=CNC4=O; [O-][N+](=O)c1c
    c(c(F)cc1)Cn3c2ccc(cc2c(c3C(=O)O)C4=CC=C
    NC4=O)CC; CCc1ccc2n(Cc3cc(ccc3F)[N+]([O-
    ])=O)c(C(O)=O)c(C4=CC=CNC4=O)c2c1    		 5-ethyl-1-(2-fluoro-5-nitrobenzyl)-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid
    23278 HI5
    DB07898
    ZINC000033821357    		 1 C11 H23 O9 P InChI=1S/C11H23O9P/c1-3-5
    -10(12)18-7-9(20-11(13)6-
    4-2)8-19-21(14,15,16)17/h
    9,14-17H,3-8H2,1-2H3/t9-/
    m1/s1;
    YBSWGBVCGAZBHG-SECBINFHSA-N    		 CCCC(=O)OC[C@H](CO[P](O)(O)(O)O)OC(=O)CC
    C; CCCC(=O)OCC(COP(O)(O)(O)O)OC(=O)CCC;
    CCCC(=O)OC[C@H](COP(O)(O)(O)O)OC(=O)CCC;
    CCCC(=O)OC[CH](CO[P](O)(O)(O)O)OC(=O)CC
    C; O=C(OCC(OC(=O)CCC)COP(O)(O)(O)O)CCC    		 2-(BUTYRYLOXY)-1-{[(TETRAHYDROXYPHOSPHORANYL)OXY]METHYL}ETHYL BUTYRATE
    23279 HI6
    CHEMBL385181
    ZINC000000005077    		 34 C14 H16 N4 O3 InChI=1S/C14H14N4O3/c15-1
    4(19)12-4-7-17(8-5-12)10-
    21-11-18-6-2-1-3-13(18)9-
    16-20/h1-9H,10-11H2,(H-,1
    5,19)/p+2;
    FJZDLOMCEPUCII-UHFFFAOYSA-P    		 c1cc[n+](c(c1)\C=N\O)COC[n+]2ccc(cc2)C(=
    O)N; NC(=O)c1cc[n+](COC[n+]2ccccc2C=NO)c
    c1; NC(=O)c1cc[n+](COC[n+]2ccccc2\C=N\O)
    cc1; c1cc[n+](c(c1)C=NO)COC[n+]2ccc(cc2)
    C(=O)N; O=C(N)c1cc[n+](cc1)COC[n+]2ccccc
    2\C=N\O    		 4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM;
    1-(2-HYDROXY-IMINOMETHYLPYRIDINIUM)-1-(4-CARBOXYAMINO)-PYRIDINIUM DIMETHYLETHER
    23280 HI8 4 C23 H26 N4 O2 InChI=1S/C23H26N4O2/c1-14
    (22(2,3)4)27-18-13-15(11-
    12-17(18)24-21(27)29)19-2
    5-20(28)23(5,26-19)16-9-7
    -6-8-10-16/h6-14H,1-5H3,(
    H,24,29)(H,25,26,28)/t14-
    ,23+/m1/s1;
    AYFDMSNHRFJPTL-FATZIPQQSA-N    		 CC(C(C)(C)C)N1c2cc(ccc2NC1=O)C3=NC(=O)C(
    N3)(C)c4ccccc4; O=C1N=C(NC1(C)c1ccccc1)c
    1ccc2NC(=O)N(c2c1)C(C)C(C)(C)C; C[C@@H](
    N1C(=O)Nc2ccc(cc12)C3=NC(=O)[C@@](C)(N3)
    c4ccccc4)C(C)(C)C; C[C@H](C(C)(C)C)N1c2c
    c(ccc2NC1=O)C3=NC(=O)[C@](N3)(C)c4ccccc4
    ; C[CH](N1C(=O)Nc2ccc(cc12)C3=NC(=O)[C](
    C)(N3)c4ccccc4)C(C)(C)C    		 (6M)-1-[(2R)-3,3-dimethylbutan-2-yl]-6-[(5S)-5-methyl-4-oxo-5-phenyl-4,5-dihydro-1H-imidazol-2-yl]-1,3-dihydro-2H-benzimidazol-2-one
    23281 HI9 1 C17 H23 N5 O3 InChI=1S/C17H23N5O3/c1-2-
    13-14(15(18)22-17(19)21-1
    3)24-10-5-11-25-16-12(7-4
    -9-23)6-3-8-20-16/h3-4,6-
    8,23H,2,5,9-11H2,1H3,(H4,
    18,19,21,22);
    HAFZUGBMKBVAHI-UHFFFAOYSA-N    		 CCc1nc(N)nc(N)c1OCCCOc2ncccc2/C=C/CO; CC
    c1nc(N)nc(N)c1OCCCOc2ncccc2C=CCO; CCc1nc
    (N)nc(N)c1OCCCOc1ncccc1\C=C\CO; CCc1c(c(
    nc(n1)N)N)OCCCOc2c(cccn2)/C=C/CO; CCc1c(
    c(nc(n1)N)N)OCCCOc2c(cccn2)C=CCO    		 (2E)-3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}pyridin-3-yl)prop-2-en-1-ol
    23282 HIA
    ZINC000005955080    		 0 C6 H10 N4 O InChI=1S/C6H10N4O/c7-5(6(
    8)11)1-4-2-9-3-10-4/h2-3,
    5H,1,7H2,(H2,8,11)(H,9,10
    )/t5-/m0/s1;
    UMMQVDUMUMBTAV-YFKPBYRVSA-N    		 c1c([nH]cn1)CC(C(=O)N)N; N[C@@H](Cc1[nH]
    cnc1)C(N)=O; O=C(N)C(N)Cc1cncn1; c1c([nH
    ]cn1)C[C@@H](C(=O)N)N; N[CH](Cc1[nH]cnc1
    )C(N)=O    		 L-HISTIDINE AMIDE;
    L-HISTIDINAMIDE
    23283 HIB
    ZINC000008299656    		 0 C10 H11 I O5 InChI=1S/C10H11IO5/c1-4-5
    (10(13)14)8(15-2)9(16-3)7
    (12)6(4)11/h12H,1-3H3,(H,
    13,14);
    JFNYBTUZUIKXSC-UHFFFAOYSA-N    		 Cc1c(c(c(c(c1I)O)OC)OC)C(=O)O; O=C(O)c1c
    (OC)c(OC)c(O)c(I)c1C; COc1c(O)c(I)c(C)c(
    C(O)=O)c1OC    		 4-HYDROXY-5-IODO-2,3-DIMETHOXY-6-METHYLBENZOIC ACID
    23284 HIC
    CHEMBL1233327
    DB04151
    ZINC000002563973    		 3 C7 H11 N3 O2 InChI=1S/C7H11N3O2/c1-10-
    3-5(9-4-10)2-6(8)7(11)12/
    h3-4,6H,2,8H2,1H3,(H,11,1
    2)/t6-/m0/s1;
    BRMWTNUJHUMWMS-LURJTMIESA-N    		 Cn1cc(nc1)CC(C(=O)O)N; Cn1cnc(C[CH](N)C(
    O)=O)c1; Cn1cc(nc1)C[C@@H](C(=O)O)N; Cn1
    cnc(C[C@H](N)C(O)=O)c1; O=C(O)C(N)Cc1ncn
    (c1)C    		 4-METHYL-HISTIDINE
    23285 HID
    CHEMBL395915
    ZINC000000185722    		 3 C10 H9 N O3 InChI=1S/C10H9NO3/c12-7-1
    -2-9-8(4-7)6(5-11-9)3-10(
    13)14/h1-2,4-5,11-12H,3H2
    ,(H,13,14);
    DUUGKQCEGZLZNO-UHFFFAOYSA-N    		 c1cc2c(cc1O)c(c[nH]2)CC(=O)O; OC(=O)Cc1c
    [nH]c2ccc(O)cc12    		 (5-hydroxy-1H-indol-3-yl)acetic acid;
    5-hydroxy-indole acetate
    23286 HIE
    CHEMBL561224
    ZINC000100015966    		 3 C23 H27 F3 N4 O3 InChI=1S/C23H27F3N4O3/c1-
    22(2)10-17-19(18(32)11-22
    )20(23(24,25)26)29-30(17)
    13-5-8-15(21(27)33)16(9-1
    3)28-12-3-6-14(31)7-4-12/
    h5,8-9,12,14,28,31H,3-4,6
    -7,10-11H2,1-2H3,(H2,27,3
    3)/t12-,14+;
    ZFVRYNYOPQZKDG-XBXGTLAGSA-N    		 CC1(C)CC(=O)c2c(C1)n(nc2C(F)(F)F)c3ccc(C
    (N)=O)c(N[C@H]4CC[C@@H](O)CC4)c3; FC(F)(
    F)c2nn(c1c2C(=O)CC(C1)(C)C)c4ccc(C(=O)N)
    c(NC3CCC(O)CC3)c4; CC1(C)CC(=O)c2c(C1)n(
    nc2C(F)(F)F)c3ccc(C(N)=O)c(N[CH]4CC[CH](
    O)CC4)c3; CC1(Cc2c(c(nn2c3ccc(c(c3)NC4CC
    C(CC4)O)C(=O)N)C(F)(F)F)C(=O)C1)C    		 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]-2-[(cis-4-hydroxycyclohexyl)amino]benzamide
    23287 HIF 1 C34 H36 Fe N4 O5 InChI=1S/C34H38N4O5.Fe/c1
    -7-20-17(3)23-13-24-18(4)
    21(9-11-31(39)40)26(35-24
    )15-27-22(10-12-32(41)42)
    19(5)25(36-27)14-29-33(43
    )34(6,8-2)30(38-29)16-28(
    20)37-23;/h13-16H,7-12H2,
    1-6H3,(H4,35,36,37,38,39,
    40,41,42,43);/q;+2/p-2/t3
    4-;/m0./s1;
    SHNLHGIXEIAKPY-GXUZKUJRSA-L    		 CCc1c(c2n3c1C=C4C(C(=O)C5=[N]4[Fe]36[N]7
    =C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C
    2)C)CCC(=O)O)(C)CC)C; CCc1c(C)c2C=C3N=C(
    C=C4[N@@]5[Fe]n2c1C=C6N=C(C=C5C(=C4CCC(O
    )=O)C)C(=O)[C@@]6(C)CC)C(=C3C)CCC(O)=O;
    CCc1c(c2n3c1C=C4[C@](C(=O)C5=[N]4[Fe]36[
    N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C
    7=C2)C)CCC(=O)O)(C)CC)C; CCc1c(C)c2C=C3N
    =C(C=C4[N]5[Fe]n2c1C=C6N=C(C=C5C(=C4CCC(
    O)=O)C)C(=O)[C]6(C)CC)C(=C3C)CCC(O)=O    		 FE(III)-(4-MESOPORPHYRINONE);
    FE-MESOPONE;
    (8,12-DIETHYL-3,8,13,17-TETRAMETHYL-7-OXO-PORPHYRINATO-2,18-DIPROPIONIC ACID)IRON(III)
    23288 HIG
    CHEMBL1801712
    ZINC000000837921    		 2 C26 H25 N7 InChI=1S/C26H25N7/c1-4-23
    -28-24-15(2)13-16(3)27-26
    (24)33(23)22-12-10-18-14-
    17(9-11-20(18)22)19-7-5-6
    -8-21(19)25-29-31-32-30-2
    5/h5-9,11,13-14,22H,4,10,
    12H2,1-3H3,(H,29,30,31,32
    )/t22-/m0/s1;
    PACFDFGGIPMOKL-QFIPXVFZSA-N    		 CCc1nc2c(cc(nc2n1[C@H]3CCc4c3ccc(c4)c5cc
    ccc5c6[nH]nnn6)C)C; CCc1nc2c(cc(nc2n1C3C
    Cc4c3ccc(c4)c5ccccc5c6[nH]nnn6)C)C; CCc1
    nc2c(C)cc(C)nc2n1[CH]3CCc4cc(ccc34)c5ccc
    cc5c6[nH]nnn6; CCc1nc2c(C)cc(C)nc2n1[C@H
    ]3CCc4cc(ccc34)c5ccccc5c6[nH]nnn6; n1nnn
    c1c2c(cccc2)c3ccc6c(c3)CCC6n4c5nc(cc(c5n
    c4CC)C)C    		 2-ethyl-5,7-dimethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl}-3H-imidazo[4,5-b]pyridine
    23289 HIH 5 C23 H27 N3 O2 InChI=1S/C23H27N3O2/c1-2-
    28-23(27)22-16-20-15-19(1
    8-7-12-25-13-8-18)3-4-21(
    20)26(22)14-9-17-5-10-24-
    11-6-17/h3-4,7-8,12-13,15
    -17,24H,2,5-6,9-11,14H2,1
    H3;
    WFSAKSOITHNEMN-UHFFFAOYSA-N    		 CCOC(=O)c1cc2cc(ccc2n1CCC3CCNCC3)c4ccncc
    4    		 ethyl 1-(2-piperidin-4-ylethyl)-5-pyridin-4-yl-indole-2-carboxylate
    23290 HII 0 C7 H10 N2 O S InChI=1S/C7H10N2OS/c1-5(3
    -10)2-6-4-11-7(8)9-6/h3-5
    H,2H2,1H3,(H2,8,9)/t5-/m0
    /s1;
    KFMAJVLZSDMFBV-YFKPBYRVSA-N    		 C[C@@H](Cc1csc(n1)N)C=O; C[CH](Cc1csc(N)
    n1)C=O; O=CC(C)Cc1nc(sc1)N; C[C@@H](Cc1c
    sc(N)n1)C=O; CC(Cc1csc(n1)N)C=O    		 2-METHYL-3-(2-AMINOTHIAZOLO)PROPANAL
    23291 HIJ 1 C22 H24 N4 O4 InChI=1S/C22H24N4O4/c23-2
    1-20(19(25-22(24)26-21)16
    -8-2-1-3-9-16)30-14-6-13-
    29-17-10-5-4-7-15(17)11-1
    2-18(27)28/h1-5,7-10H,6,1
    1-14H2,(H,27,28)(H4,23,24
    ,25,26);
    MQBJSOKWHAUCTM-UHFFFAOYSA-N    		 c1ccc(cc1)c2c(c(nc(n2)N)N)OCCCOc3ccccc3C
    CC(=O)O; Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O
    )c(n1)c3ccccc3; Nc1nc(c2ccccc2)c(OCCCOc2
    ccccc2CCC(=O)O)c(N)n1    		 3-(2-{3-[(2,4-diamino-6-phenylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid
    23292 HIK 1 C17 H25 N5 O3 InChI=1S/C17H25N5O3/c1-2-
    13-14(15(18)22-17(19)21-1
    3)24-10-5-11-25-16-12(7-4
    -9-23)6-3-8-20-16/h3,6,8,
    23H,2,4-5,7,9-11H2,1H3,(H
    4,18,19,21,22);
    PWWUVSFRVAAKJX-UHFFFAOYSA-N    		 CCc1nc(N)nc(N)c1OCCCOc2ncccc2CCCO; CCc1n
    c(N)nc(N)c1OCCCOc1ncccc1CCCO; CCc1c(c(nc
    (n1)N)N)OCCCOc2c(cccn2)CCCO    		 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}pyridin-3-yl)propan-1-ol
    23293 HIL 1 C21 H24 N4 O4 S InChI=1S/C21H24N4O4S/c22-
    30(28,29)17-7-5-15(6-8-17
    )9-11-23-21(27)24-13-19-1
    8-4-2-1-3-16(18)10-12-25(
    19)20(26)14-24/h1-8,19H,9
    -14H2,(H,23,27)(H2,22,28,
    29)/t19-/m0/s1;
    QSHAUPNEMLVHPI-IBGZPJMESA-N    		 N[S](=O)(=O)c1ccc(CCNC(=O)N2C[CH]3N(CCc4
    ccccc34)C(=O)C2)cc1; c1ccc2c(c1)CCN3C2CN
    (CC3=O)C(=O)NCCc4ccc(cc4)S(=O)(=O)N; c1c
    cc2c(c1)CCN3[C@H]2CN(CC3=O)C(=O)NCCc4ccc
    (cc4)S(=O)(=O)N; N[S](=O)(=O)c1ccc(CCNC(
    =O)N2C[C@@H]3N(CCc4ccccc34)C(=O)C2)cc1    		 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carboxamide;
    (11b-R)-4-oxidanylidene-N-[2-(4-sulfamoylphenyl)ethyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide
    23294 HIN
    DB07899
    ZINC000008239025    		 1 C16 H21 Cl N2 O3 InChI=1S/C16H21ClN2O3/c1-
    11(18-12(2)20)16(22)19-14
    (15(21)8-9-17)10-13-6-4-3
    -5-7-13/h3-7,11,14H,8-10H
    2,1-2H3,(H,18,20)(H,19,22
    )/t11-,14-/m0/s1;
    WABWAIGLGFELMI-FZMZJTMJSA-N    		 ClCCC(=O)C(NC(=O)C(NC(=O)C)C)Cc1ccccc1;
    C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)CCCl
    )NC(=O)C; C[C@H](NC(C)=O)C(=O)N[C@@H](Cc
    1ccccc1)C(=O)CCCl; CC(C(=O)NC(Cc1ccccc1)
    C(=O)CCCl)NC(=O)C; C[CH](NC(C)=O)C(=O)N[
    CH](Cc1ccccc1)C(=O)CCCl    		 (2S) N-ACETYL-L-ALANYL-ALPHAL-PHENYLALANYL-CHLOROETHYLKETONE
    23295 HIO
    CHEMBL1233331
    DB03387
    ZINC000005298708    		 16 C5 H9 N O4 InChI=1S/C5H9NO4/c1-3(2)6
    (10)4(7)5(8)9/h3,10H,1-2H
    3,(H,8,9);
    QVIOSGUKMDGWNN-UHFFFAOYSA-N    		 CC(C)N(C(=O)C(=O)O)O; O=C(O)C(=O)N(O)C(C
    )C; CC(C)N(O)C(=O)C(O)=O    		 N-HYDROXY-N-ISOPROPYLOXAMIC ACID
    23296 HIP
    DB01899    		 0 C6 H11 N3 O5 P InChI=1S/C6H10N3O5P/c7-5(
    6(10)11)1-4-2-8-3-9(4)15(
    12,13)14/h2-3,5H,1,7H2,(H
    ,10,11)(H2,12,13,14)/p+1/
    t5-/m0/s1;
    VOHVXLVXSYAFOA-YFKPBYRVSA-O    		 c1c(n(c[nH+]1)P(=O)(O)O)C[C@@H](C(=O)O)N
    ; N[CH](Cc1c[nH+]cn1[P](O)(O)=O)C(O)=O;
    N[C@@H](Cc1c[nH+]cn1[P](O)(O)=O)C(O)=O;
    O=P(O)(O)n1c(c[nH+]c1)CC(C(=O)O)N; c1c(n
    (c[nH+]1)P(=O)(O)O)CC(C(=O)O)N    		 ND1-PHOSPHONOHISTIDINE
    23297 HIQ
    ZINC000058632754    		 0 C9 H15 N3 O5 InChI=1S/C9H15N3O5/c10-7(
    8(15)16)1-6-2-12(5-11-6)9
    (17,3-13)4-14/h2,5,7,13-1
    4,17H,1,3-4,10H2,(H,15,16
    )/t7-/m0/s1;
    ZPTMCRRAIQUWQU-ZETCQYMHSA-N    		 c1c(ncn1C(CO)(CO)O)CC(C(=O)O)N; O=C(O)C(
    N)Cc1ncn(c1)C(O)(CO)CO; c1c(ncn1C(CO)(CO
    )O)C[C@@H](C(=O)O)N; N[CH](Cc1cn(cn1)C(O
    )(CO)CO)C(O)=O; N[C@@H](Cc1cn(cn1)C(O)(C
    O)CO)C(O)=O    		 1-[1,2-DIHYDROXY-1-(HYDROXYMETHYL)ETHYL]-L-HISTIDINE
    23298 HIR 6 C35 H33 Ir N4 O5 InChI=1S/C34H34N4O4.CHO.I
    r/c1-7-21-17(3)25-13-26-1
    9(5)23(9-11-33(39)40)31(3
    7-26)16-32-24(10-12-34(41
    )42)20(6)28(38-32)15-30-2
    2(8-2)18(4)27(36-30)14-29
    (21)35-25;1-2;/h7-8,13-16
    H,1-2,9-12H2,3-6H3,(H4,35
    ,36,37,38,39,40,41,42);1H
    ;/q;;+2/p-2/b25-13-,26-13
    -,27-14-,28-15-,29-14-,30
    -15-,31-16-,32-16-;;;
    SMNGZJSFEBZLGV-HXFTUNQESA-L    		 O=C(O)CCC=1C2=Cc3c(CCC(=O)O)c(C)c4C=C5C(
    C)=C(C=C)C=6C=C7C(C)=C(C=C)C8=CC(C=1C)=N
    2[Ir](C=O)(n43)(N5=6)N78; CC1=C(CCC(O)=O
    )C2=Cc3n4[Ir](C=O)[N]5C(=CC6=NC(=Cc4c(C)
    c3CCC(O)=O)C(=C6C=C)C)C(=C(C=C)C5=CC1=N2
    )C; CC1=C(CCC(O)=O)C2=Cc3n4[Ir](C=O)[N@]
    5C(=CC6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6C=C)C
    )C(=C(C=C)C5=CC1=N2)C; Cc1c2n3c(c1CCC(=O
    )O)C=C4C(=C(C5=[N]4[Ir]36([N]7=C(C=C8N6C
    (=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C=O)C)C
    CC(=O)O    		 methyliridium(III) mesoporphyrin
    23299 HIS 284 C6 H10 N3 O2 InChI=1S/C6H9N3O2/c7-5(6(
    10)11)1-4-2-8-3-9-4/h2-3,
    5H,1,7H2,(H,8,9)(H,10,11)
    /p+1/t5-/m0/s1;
    HNDVDQJCIGZPNO-YFKPBYRVSA-O    		 c1c([nH+]c[nH]1)CC(C(=O)O)N; N[CH](Cc1c[
    nH]c[nH+]1)C(O)=O; N[C@@H](Cc1c[nH]c[nH+
    ]1)C(O)=O; O=C(O)C(N)Cc1cnc[nH+]1; c1c([
    nH+]c[nH]1)C[C@@H](C(=O)O)N    		 HISTIDINE
    23300 HIT 0 C8 H14 O4 InChI=1S/C8H14O4/c1-4(2)6
    (9)7(10)5(3)8(11)12/h4-6,
    9H,1-3H3,(H,11,12)/t5-,6?
    /m0/s1;
    KNLSYHPQBMSLLE-ZBHICJROSA-N    		 CC(C)[C@H](O)C(=O)[C@H](C)C(O)=O; CC(C)C
    (C(=O)C(C)C(=O)O)O; O=C(C(C(=O)O)C)C(O)C
    (C)C; CC(C)C(C(=O)[C@H](C)C(=O)O)O; CC(C
    )[CH](O)C(=O)[CH](C)C(O)=O    		 2-(ALPHA-HYDROXYISOVALERYL) PROPIONIC ACID
    23301 HIU
    ZINC000000895528    		 2 C4 H8 O3 InChI=1S/C4H8O3/c1-3(2-5)
    4(6)7/h3,5H,2H2,1H3,(H,6,
    7)/t3-/m1/s1;
    DBXBTMSZEOQQDU-GSVOUGTGSA-N    		 CC(CO)C(=O)O; C[C@H](CO)C(O)=O; C[C@H](C
    O)C(=O)O; O=C(O)C(C)CO; C[CH](CO)C(O)=O    		 (2R)-3-HYDROXY-2-METHYLPROPANOIC ACID;
    3-HYDROXYISOBUTYRATE
    23302 HIW
    ZINC000139534184    		 26 C12 H19 N3 O5 S InChI=1S/C12H19N3O5S/c1-6
    (16)9(11(17)18)7-4-8(10(1
    5-7)12(19)20)21-3-2-14-5-
    13/h5-9,16H,2-4H2,1H3,(H2
    ,13,14)(H,17,18)(H,19,20)
    /t6-,7-,8+,9-/m1/s1;
    GGEWNUMDSNUHAH-LURQLKTLSA-N    		 [H]/N=C\NCCS[C@H]1C[C@@H](N=C1C(=O)O)[C@
    @H]([C@@H](C)O)C(=O)O; CC(C(C1CC(C(=N1)C
    (=O)O)SCCNC=N)C(=O)O)O; C[C@@H](O)[C@H](
    [C@H]1C[C@H](SCCNC=N)C(=N1)C(O)=O)C(O)=O
    ; C[CH](O)[CH]([CH]1C[CH](SCCNC=N)C(=N1)
    C(O)=O)C(O)=O; O=C(O)C1=NC(CC1SCCN[C@H]=
    N)C(C(O)=O)C(O)C    		 (2R,4S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(2-{[(Z)-iminomethyl]amino}ethyl)sulfanyl]-3,4-dihydro-2H-pyrrole-5-ca rboxylic acid;
    Hydrolyzed Imipenem
    23303 HIX 0 C5 H8 N4 O2 InChI=1S/C5H8N4O2/c6-4(5(
    10)11)1-3-2-7-9-8-3/h2,4H
    ,1,6H2,(H,10,11)(H,7,8,9)
    /t4-/m0/s1;
    YCHNJQXUYMPHNB-BYPYZUCNSA-N    		 NC(C(O)=O)Cc1nnnc1; c1c([nH]nn1)CC(C(=O)
    O)N; N[C@@H](Cc1[nH]nnc1)C(O)=O; c1c([nH
    ]nn1)C[C@@H](C(=O)O)N; N[CH](Cc1[nH]nnc1
    )C(O)=O    		 3-(1H-1,2,3-triazol-5-yl)-L-alanine
    23304 HIY 1 C19 H23 N7 O4 S InChI=1S/C19H23N7O4S/c20-
    16-13-17(23-9-22-16)26(10
    -24-13)18-15(28)14(27)12(
    30-18)8-31-7-6-21-19(29)2
    5-11-4-2-1-3-5-11/h1-5,9-
    10,12,14-15,18,27-28H,6-8
    H2,(H2,20,22,23)(H2,21,25
    ,29)/t12-,14-,15-,18-/m1/
    s1;
    ZVEFVGBDFYZLDZ-SCFUHWHPSA-N    		 Nc1ncnc2c1ncn2C1OC(CSCCNC(=O)Nc2ccccc2)C
    (O)C1O; c1ccc(cc1)NC(=O)NCCSCC2C(C(C(O2)
    n3cnc4c3ncnc4N)O)O; c1ccc(cc1)NC(=O)NCCS
    C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3nc
    nc4N)O)O; Nc1ncnc2n(cnc12)[CH]3O[CH](CSC
    CNC(=O)Nc4ccccc4)[CH](O)[CH]3O; Nc1ncnc2
    n(cnc12)[C@@H]3O[C@H](CSCCNC(=O)Nc4ccccc
    4)[C@@H](O)[C@H]3O    		 5'-S-[2-(phenylcarbamamido)ethyl]-5'-thioadenosine
    23305 HIZ
    ZINC000044694831    		 1 C19 H18 Cl F N4 O2 S InChI=1S/C19H18ClFN4O2S/c
    20-14-8-13(6-7-15(14)21)2
    3-18(26)25-19-24-17(11-28
    -19)16(22)10-27-9-12-4-2-
    1-3-5-12/h1-8,11,16H,9-10
    ,22H2,(H2,23,24,25,26)/t1
    6-/m1/s1;
    DUYHXVUZFOXOBB-MRXNPFEDSA-N    		 c1ccc(cc1)COC[C@H](c2csc(n2)NC(=O)Nc3ccc
    (c(c3)Cl)F)N; c1ccc(cc1)COCC(c2csc(n2)NC
    (=O)Nc3ccc(c(c3)Cl)F)N; N[C@H](COCc1cccc
    c1)c2csc(NC(=O)Nc3ccc(F)c(Cl)c3)n2; N[CH
    ](COCc1ccccc1)c2csc(NC(=O)Nc3ccc(F)c(Cl)
    c3)n2; O=C(Nc1nc(cs1)C(N)COCc2ccccc2)Nc3
    ccc(F)c(Cl)c3    		 1-{4-[(1S)-1-amino-2-(benzyloxy)ethyl]-1,3-thiazol-2-yl}-3-(3-chloro-4-fluorophenyl)urea
    23306 HJ0 2 C15 H17 N7 O InChI=1S/C15H17N7O/c1-8-5
    -10(21-20-8)19-14(23)9-6-
    22(15(2)3-4-15)13-11(9)12
    (16)17-7-18-13/h5-7H,3-4H
    2,1-2H3,(H2,16,17,18)(H2,
    19,20,21,23);
    VKNSWNWSJODLGL-UHFFFAOYSA-N    		 Cc1cc(n[nH]1)NC(=O)c2cn(c3c2c(ncn3)N)C4(
    CC4)C; Cc1[nH]nc(NC(=O)c2cn(c3ncnc(N)c23
    )C4(C)CC4)c1    		 4-azanyl-7-(1-methylcyclopropyl)-~{N}-(5-methyl-1~{H}-pyrazol-3-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
    23307 HJ1 1 C11 H16 N2 O3 InChI=1S/C11H16N2O3/c12-5
    -3-11(16)13-6-4-8-1-2-9(1
    4)10(15)7-8/h1-2,7,14-15H
    ,3-6,12H2,(H,13,16);
    KGZWXTYWZFMLSQ-UHFFFAOYSA-N    		 c1cc(c(cc1CCNC(=O)CCN)O)O; C(N)CC(NCCc1c
    c(c(cc1)O)O)=O; NCCC(=O)NCCc1ccc(O)c(O)c
    1    		 N-[2-(3,4-dihydroxyphenyl)ethyl]-beta-alaninamide;
    beta-alanyl-dopamine
    23308 HJ2
    ZINC000103544768    		 1 C15 H23 N3 O7 S InChI=1S/C15H23N3O7S/c1-7
    -6-26-12(18-10(7)14(22)23
    )11(15(24)25)17-9(19)5-3-
    2-4-8(16)13(20)21/h8,11-1
    2,18H,2-6,16H2,1H3,(H,17,
    19)(H,20,21)(H,22,23)(H,2
    4,25)/t8-,11-,12+/m0/s1;
    HJUSKFHSSKMVMT-KPXOXKRLSA-N    		 CC1=C(N[C@H](SC1)[C@@H](C(=O)O)NC(=O)CCC
    C[C@@H](C(=O)O)N)C(=O)O; CC1=C(NC(SC1)C(
    C(=O)O)NC(=O)CCCCC(C(=O)O)N)C(=O)O; CC1=
    C(N[CH](SC1)[CH](NC(=O)CCCC[CH](N)C(O)=O
    )C(O)=O)C(O)=O; O=C(O)C(N)CCCCC(=O)NC(C(
    =O)O)C1SCC(=C(N1)C(=O)O)C; CC1=C(N[C@H](
    SC1)[C@H](NC(=O)CCCC[C@H](N)C(O)=O)C(O)=
    O)C(O)=O    		 (2R)-2-[(R)-{[(6S)-6-amino-6-carboxyhexanoyl]amino}(carboxy)methyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
    23309 HJ3
    ZINC000058650060    		 1 C15 H25 N3 O6 S InChI=1S/C15H25N3O6S/c1-1
    5(2)11(14(23)24)18-12(25-
    15)9(7-19)17-10(20)6-4-3-
    5-8(16)13(21)22/h7-9,11-1
    2,18H,3-6,16H2,1-2H3,(H,1
    7,20)(H,21,22)(H,23,24)/t
    8-,9+,11-,12+/m0/s1;
    AEEFBHZTXIEBJN-BSJXLVFVSA-N    		 CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)
    CCCC[C@H](N)C(O)=O)C=O; CC1(C(NC(S1)C(C=
    O)NC(=O)CCCCC(C(=O)O)N)C(=O)O)C; CC1(C)S
    [CH](N[CH]1C(O)=O)[CH](NC(=O)CCCC[CH](N)
    C(O)=O)C=O; O=C(NC(C=O)C1SC(C(N1)C(=O)O)
    (C)C)CCCCC(C(=O)O)N; CC1([C@@H](N[C@H](S
    1)[C@@H](C=O)NC(=O)CCCC[C@@H](C(=O)O)N)C
    (=O)O)C    		 (2R,4S)-2-[(1R)-1-{[(6S)-6-amino-6-carboxyhexanoyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
    23310 HJ4
    CHEMBL4163069    		 2 C32 H41 N O2 InChI=1S/C32H41NO2/c1-30(
    2,3)17-18-32(35)16-15-28-
    26-13-9-22-19-24(34)12-14
    -25(22)29(26)27(20-31(28,
    32)4)21-7-10-23(11-8-21)3
    3(5)6/h7-8,10-11,19,26-28
    ,35H,9,12-16,20H2,1-6H3/t
    26-,27+,28-,31-,32+/m0/s1;
    MKYOYWSMPLRHDW-SSKMXYOESA-N    		 CN(C)c1ccc(cc1)[CH]2C[C]3(C)[CH](CC[C]3(
    O)C#CC(C)(C)C)[CH]4CCC5=CC(=O)CCC5=C24;
    C4(CCC3=C2C(CC1(C(CCC1C2CCC3=C4)(O)C#CC(
    C)(C)C)C)c5ccc(cc5)N(C)C)=O; CC12CC(C3=C
    4CCC(=O)C=C4CCC3C1CCC2(C#CC(C)(C)C)O)c5c
    cc(cc5)N(C)C; C[C@]12C[C@@H](C3=C4CCC(=O
    )C=C4CC[C@H]3[C@@H]1CC[C@]2(C#CC(C)(C)C)
    O)c5ccc(cc5)N(C)C; CN(C)c1ccc(cc1)[C@H]2
    C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)
    [C@@H]4CCC5=CC(=O)CCC5=C24    		 (8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-yn-1-yl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)
    23311 HJ5 1 C24 H32 N3 O4 P InChI=1S/C24H30N3O4P/c1-2
    -9-20(17-32(30,31)22(25)1
    5-14-18-10-5-3-6-11-18)24
    (29)27-21(23(26)28)16-19-
    12-7-4-8-13-19/h1,3-8,10-
    13,20-22H,9,14-17,25H2,(H
    2,26,28)(H,27,29)(H,30,31
    )/p+2/t20-,21+,22-/m1/s1;
    QCPJTEUURKCRNT-BHIFYINESA-P    		 [NH3+][C@@H](CCc1ccccc1)[P](O)(=O)C[C@@H
    ](CC#C)C(=O)N[C@@H](Cc2ccccc2)C([NH3+])=
    O; [NH3+][CH](CCc1ccccc1)[P](O)(=O)C[CH]
    (CC#C)C(=O)N[CH](Cc2ccccc2)C([NH3+])=O;
    C#CC[C@H](CP(=O)([C@H](CCc1ccccc1)[NH3+]
    )O)C(=O)N[C@@H](Cc2ccccc2)C(=O)[NH3+]; C
    #CCC(CP(=O)(C(CCc1ccccc1)[NH3+])O)C(=O)N
    C(Cc2ccccc2)C(=O)[NH3+]    		 [(1~{R})-1-[[(2~{S})-2-[[(2~{S})-1-azaniumyl-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]pent-4-ynyl]-oxidanyl-phosphoryl]-3-phenyl-propyl]azanium
    23312 HJ6 1 C29 H29 N7 O9 S2 InChI=1S/C29H29N7O9S2/c1-
    17-27(36(38)39)18(2)35(32
    -17)16-21-8-10-26(45-21)2
    8-31-24-11-20(29(37)30-3)
    7-9-25(24)34(28)15-19-13-
    33(14-19)46(40,41)22-5-4-
    6-23(12-22)47(42,43)44/h4
    -12,19H,13-16H2,1-3H3,(H,
    30,37)(H,42,43,44);
    WQNCAKUKWGJNER-UHFFFAOYSA-N    		 Cc1c(c(n(n1)Cc2ccc(o2)c3nc4cc(ccc4n3CC5C
    N(C5)S(=O)(=O)c6cccc(c6)S(=O)(=O)O)C(=O)
    NC)C)[N+](=O)[O-]; CNC(=O)c1ccc2n(CC3CN(
    C3)[S](=O)(=O)c4cccc(c4)[S](O)(=O)=O)c(n
    c2c1)c5oc(Cn6nc(C)c(c6C)[N+]([O-])=O)cc5    		 3-[3-[[2-[5-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]furan-2-yl]-5-(methylcarbamoyl)benzimidazol-1-yl]methyl]azetidin-1-yl]sulfonylbenzenesulfonic acid
    23313 HJ7
    ZINC000001530142    		 4 C7 H6 O7 InChI=1S/C7H6O7/c8-4(7(13
    )14)1-3(6(11)12)2-5(9)10/
    h1H,2H2,(H,9,10)(H,11,12)
    (H,13,14)/b3-1-;
    POTZSFVTPSBXLW-IWQZZHSRSA-N    		 OC(=O)CC(=CC(=O)C(O)=O)C(O)=O; C(C(=CC(=
    O)C(=O)O)C(=O)O)C(=O)O; OC(=O)CC(=C/C(=O
    )C(O)=O)/C(O)=O; C(/C(=C/C(=O)C(=O)O)/C(
    =O)O)C(=O)O; C(\C=C(\CC(O)=O)C(O)=O)(=O)
    C(O)=O    		 (2Z)-4-oxobut-2-ene-1,2,4-tricarboxylic acid;
    (3Z)-2-keto-4-carboxy-3-hexenedioate
    23314 HJ8 2 C7 H12 N4 O3 InChI=1S/C7H12N4O3/c1-2-1
    1-5(6(12)9-10-11)3-4(8)7(
    13)14/h4,12H,2-3,8H2,1H3,
    (H,13,14)/t4-/m0/s1;
    ROBLGUMDXHEHOO-BYPYZUCNSA-N    		 CCn1nnc(O)c1C[C@H](N)C(O)=O; CCn1c(c(nn1
    )O)CC(C(=O)O)N; CCn1nnc(O)c1C[CH](N)C(O)
    =O; CCn1c(c(nn1)O)C[C@@H](C(=O)O)N    		 (2~{S})-2-azanyl-3-(3-ethyl-5-oxidanyl-1,2,3-triazol-4-yl)propanoic acid
    23315 HJ9 2 C23 H21 B N4 O5 InChI=1S/C23H21BN4O5/c1-2
    8(2)23(30)15-4-13(8-25-9-
    15)14-5-18-19(11-27-22(18
    )26-10-14)17-6-16(12-29)2
    0(24(31)32)7-21(17)33-3/h
    4-12,31-32H,1-3H3,(H,26,2
    7);
    MFUWKLKLGDWHFU-UHFFFAOYSA-N    		 B(c1cc(c(cc1C=O)c2c[nH]c3c2cc(cn3)c4cc(c
    nc4)C(=O)N(C)C)OC)(O)O; COc1cc(B(O)O)c(C
    =O)cc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N
    (C)C    		 [4-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methanoyl-5-methoxy-phenyl]boronic acid
    23316 HJA 3 C14 H26 N2 O3 S InChI=1S/C14H26N2O3S/c15-
    10-12(13(17)20)16-14(18)1
    9-9-5-4-8-11-6-2-1-3-7-11
    /h11-12H,1-10,15H2,(H,16,
    18)(H,17,20)/t12-/m0/s1;
    PRQLPRBNQTXHJV-LBPRGKRZSA-N    		 NC[CH](NC(=O)OCCCCC1CCCCC1)C(S)=O; C1CCC
    (CC1)CCCCOC(=O)NC(CN)C(=O)S; NC[C@H](NC(
    =O)OCCCCC1CCCCC1)C(S)=O; NCC(C(=O)S)NC(O
    CCCCC1CCCCC1)=O; C1CCC(CC1)CCCCOC(=O)N[C
    @@H](CN)C(=O)S    		 (2S)-3-amino-2-{[(4-cyclohexylbutoxy)carbonyl]amino}propanethioic S-acid
    23317 HJB 1 C10 H12 B O5 InChI=1S/C10H12BO5/c12-9(
    13)5-4-7-2-1-3-8-6-16-11(
    14,15)10(7)8/h1-3,14-15H,
    4-6H2,(H,12,13)/q-1;
    CKXGLMTUQXTCMV-UHFFFAOYSA-N    		 OC(=O)CCc1cccc2CO[B-](O)(O)c12; [B-]1(c2
    c(cccc2CCC(=O)O)CO1)(O)O    		 3-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-5-yl]propanoic acid
    23318 HJD
    CHEMBL461024
    ZINC000029747055    		 1 C8 H14 N4 O InChI=1S/C8H14N4O/c9-3-1-
    8(13)11-4-2-7-5-10-6-12-7
    /h5-6H,1-4,9H2,(H,10,12)(
    H,11,13);
    ANRUJJLGVODXIK-UHFFFAOYSA-N    		 c1c([nH]cn1)CCNC(=O)CCN; n1c(CCNC(CCN)=O
    )cnc1; NCCC(=O)NCCc1[nH]cnc1    		 N-[2-(1H-imidazol-5-yl)ethyl]-beta-alaninamide
    23319 HJF
    CHEMBL4792464    		 1 C19 H22 N4 O3 InChI=1S/C19H22N4O3/c1-19
    (2)8-13(11-26-19)17-15(24
    -3)10-23-18(22-17)14(9-21
    -23)12-5-6-20-16(7-12)25-
    4/h5-7,9-10,13H,8,11H2,1-
    4H3/t13-/m1/s1;
    PETJVBHONPBYQW-CYBMUJFWSA-N    		 COc1cc(ccn1)c2cnn3cc(OC)c(nc23)[CH]4COC(
    C)(C)C4; COc1cc(ccn1)c2cnn3cc(OC)c(nc23)
    [C@H]4COC(C)(C)C4; CC1(C[C@H](CO1)c2c(cn
    3c(n2)c(cn3)c4ccnc(c4)OC)OC)C; CC1(CC(CO
    1)c2c(cn3c(n2)c(cn3)c4ccnc(c4)OC)OC)C    		 5-[(3S)-5,5-dimethyloxolan-3-yl]-6-methoxy-3-(2-methoxypyridin-4-yl)pyrazolo[1,5-a]pyrimidine
    23320 HJG
    CHEMBL4301600    		 10 C18 H18 Cl N3 O InChI=1S/C18H18ClN3O/c1-1
    7(2,23)14-4-3-11-22-15(14
    )20-21-16(22)18(9-10-18)1
    2-5-7-13(19)8-6-12/h3-8,1
    1,23H,9-10H2,1-2H3;
    PTIFVLOBVCIMKL-UHFFFAOYSA-N    		 CC(C)(O)c1cccn2c1nnc2C3(CC3)c4ccc(Cl)cc4
    ; c4cc(C3(c2n1cccc(C(C)(C)O)c1nn2)CC3)cc
    c4Cl; CC(C)(c1cccn2c1nnc2C3(CC3)c4ccc(cc
    4)Cl)O    		 2-{3-[1-(4-chlorophenyl)cyclopropyl][1,2,4]triazolo[4,3-a]pyridin-8-yl}propan-2-ol
    23321 HJH
    ZINC000653788008    		 2 C6 H10 N4 O3 InChI=1S/C6H10N4O3/c1-10-
    8-4(5(11)9-10)2-3(7)6(12)
    13/h3H,2,7H2,1H3,(H,9,11)
    (H,12,13)/t3-/m0/s1;
    INIGHNGDJJNUCU-VKHMYHEASA-N    		 Cn1nc(c(n1)O)C[C@@H](C(=O)O)N; Cn1nc(c(n
    1)O)CC(C(=O)O)N; Cn1nc(O)c(C[CH](N)C(O)=
    O)n1; Cn1nc(O)c(C[C@H](N)C(O)=O)n1    		 (2~{S})-2-azanyl-3-(2-methyl-5-oxidanyl-1,2,3-triazol-4-yl)propanoic acid
    23322 HJI 3 C19 H24 F2 N4 O4 InChI=1S/C19H24F2N4O4/c1-
    2-13-15(17(22)25-19(23)24
    -13)29-9-5-8-28-14-7-4-3-
    6-11(14)10-12(16(20)21)18
    (26)27/h3-4,6-7,12,16H,2,
    5,8-10H2,1H3,(H,26,27)(H4
    ,22,23,24,25)/t12-/m0/s1;
    UXIGBQRLXSDLOT-LBPRGKRZSA-N    		 CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2C[C@@H](C
    (F)F)C(=O)O; CCc1c(c(nc(n1)N)N)OCCCOc2cc
    ccc2CC(C(F)F)C(=O)O; CCc1nc(N)nc(N)c1OCC
    COc2ccccc2C[C@@H](C(F)F)C(O)=O; CCc1nc(N
    )nc(N)c1OCCCOc2ccccc2C[CH](C(F)F)C(O)=O;
    CCc1nc(N)nc(N)c1OCCCOc1ccccc1CC(C(=O)O)
    C(F)F    		 (2R)-2-[(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid
    23323 HJJ
    CHEMBL1078442
    ZINC000001658570    		 4 C21 H22 O4 InChI=1S/C21H22O4/c1-14(2
    )5-4-6-15(3)9-11-24-21-16
    -7-8-20(22)25-19(16)13-18
    -17(21)10-12-23-18/h5,7-1
    0,12-13H,4,6,11H2,1-3H3/b
    15-9+;
    DBMJZOMNXBSRED-OQLLNIDSSA-N    		 CC(=CCCC(=CCOc1c2ccoc2cc3c1C=CC(=O)O3)C)
    C; CC(=CCC/C(=C/COc1c2ccoc2cc3c1C=CC(=O)
    O3)/C)C; CC(C)=CCCC(/C)=C/COc1c2ccoc2cc3
    OC(=O)C=Cc13; c1(c3c(cc2OC(C=Cc12)=O)occ
    3)OC\C=C(/C)CC/C=C(\C)C; CC(C)=CCCC(C)=C
    COc1c2ccoc2cc3OC(=O)C=Cc13    		 4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one
    23324 HJK
    CHEMBL4564592    		 1 C13 H11 N5 O2 InChI=1S/C13H11N5O2/c14-1
    3-17-10(11-12(18-13)16-6-
    15-11)8-3-1-2-7(4-8)5-9(1
    9)20/h1-4,6H,5H2,(H,19,20
    )(H3,14,15,16,17,18);
    XIKUCJUOFVMZHJ-UHFFFAOYSA-N    		 c1cc(cc(c1)c2c3c([nH]cn3)nc(n2)N)CC(=O)O
    ; Nc1nc2[nH]cnc2c(n1)c3cccc(CC(O)=O)c3    		 2-[3-(2-azanyl-9~{H}-purin-6-yl)phenyl]ethanoic acid
    23325 HJL
    ZINC000059299127    		 1 C9 H18 N5 O8 P InChI=1S/C9H18N5O8P/c10-5
    -7(13-9(11)14-8(5)18)12-1
    -3(15)6(17)4(16)2-22-23(1
    9,20)21/h3-4,6,15-17H,1-2
    ,10H2,(H2,19,20,21)(H4,11
    ,12,13,14,18)/t3-,4+,6-/m
    0/s1;
    ACIVVGBVOVHFPQ-RPDRRWSUSA-N    		 C(C(C(C(COP(=O)(O)O)O)O)O)NC1=C(C(=O)N=C
    (N1)N)N; NC1=NC(=O)C(=C(NC[C@H](O)[C@H](
    O)[C@H](O)CO[P](O)(O)=O)N1)N; C([C@@H]([
    C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC1=C(C(=
    O)N=C(N1)N)N; NC1=NC(=O)C(=C(NC[CH](O)[C
    H](O)[CH](O)CO[P](O)(O)=O)N1)N    		 [(2~{R},3~{S},4~{S})-5-[[2,5-bis(azanyl)-6-oxidanylidene-1~{H}-pyrimidin-4-yl]amino]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
    23326 HJM
    CHEMBL1215855
    ZINC000000402995    		 3 C20 H26 N2 O InChI=1S/C20H26N2O/c1-3-1
    3-8-12-9-17-19-15(6-7-22(
    11-12)20(13)17)16-10-14(2
    3-2)4-5-18(16)21-19/h4-5,
    10,12-13,17,20-21H,3,6-9,
    11H2,1-2H3/t12-,13+,17+,2
    0+/m1/s1;
    HSIBGVUMFOSJPD-CFDPKNGZSA-N    		 CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1[N@@](CCc4
    c3[nH]c5ccc(OC)cc45)C2; CC[C@H]1C[C@@H]2
    C[C@@H]3[C@H]1[N@](C2)CCc4c3[nH]c5c4cc(c
    c5)OC; CC[CH]1C[CH]2C[CH]3[CH]1[N](CCc4c
    3[nH]c5ccc(OC)cc45)C2; CCC1CC2CC3C1N(C2)
    CCc4c3[nH]c5c4cc(cc5)OC; N14CC2CC(C1C(C2
    )c3nc5c(c3CC4)cc(OC)cc5)CC    		 (5beta)-12-methoxyibogamine
    23327 HJN 6 C27 H39 N4 O9 P InChI=1S/C27H39N4O9P/c1-1
    5(2)7-6-8-16(3)9-10-30-19
    -11-17(4)18(5)12-20(19)31
    (25-23(30)26(35)29-27(36)
    28-25)13-21(32)24(34)22(3
    3)14-40-41(37,38)39/h7,9,
    11-12,21-22,24,32-34H,6,8
    ,10,13-14H2,1-5H3,(H2,37,
    38,39)(H2,28,29,35,36)/b1
    6-9-/t21-,22+,24-/m0/s1;
    NUMSCVAFXSDOGX-QKMBGELKSA-N    		 CC(C)=CCC\C(C)=C/CN1c2cc(C)c(C)cc2N(C[C@
    H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C1
    C(=O)NC(=O)N3; Cc1cc2c(cc1C)N(C3=C(N2CC=
    C(C)CCC=C(C)C)C(=O)NC(=O)N3)CC(C(C(COP(=
    O)(O)O)O)O)O; Cc1cc2c(cc1C)N(C3=C(N2C/C=
    C(/C)\CCC=C(C)C)C(=O)NC(=O)N3)C[C@@H]([C
    @@H]([C@@H](COP(=O)(O)O)O)O)O; CC(C)=CCC
    C(C)=CCN1c2cc(C)c(C)cc2N(C[CH](O)[CH](O)
    [CH](O)CO[P](O)(O)=O)C3=C1C(=O)NC(=O)N3    		 [(2~{R},3~{S},4~{S})-5-[5-[(2~{Z})-3,7-dimethylocta-2,6-dienyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
    23328 HJO 0 C21 H41 N5 O8 InChI=1S/C21H41N5O8/c1-9(
    27)26-13-6-12(24)16(33-19
    -11(23)5-4-10(7-22)32-19)
    14(28)17(13)34-20-15(29)1
    8(25-3)21(2,30)8-31-20/h1
    0-20,25,28-30H,4-8,22-24H
    2,1-3H3,(H,26,27)/t10-,11
    +,12-,13+,14+,15+,16-,17+
    ,18+,19+,20+,21-/m0/s1;
    NVWHEJSLTXSZGG-RKWCMCGNSA-N    		 CC(=O)N[C@@H]1C[C@@H]([C@@H]([C@H]([C@@H
    ]1O[C@@H]2[C@@H]([C@H](C(CO2)(C)O)NC)O)O
    )O[C@@H]3[C@@H](CC[C@H](O3)CN)N)N; CN[CH
    ]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH](O)[C
    H](O[CH]3O[CH](CN)CC[CH]3N)[CH](N)C[CH]2
    NC(C)=O; CC(=O)NC1CC(C(C(C1OC2C(C(C(CO2)
    (C)O)NC)O)O)OC3C(CCC(O3)CN)N)N; CN[C@@H]
    1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H]
    (O)[C@@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@
    @H](N)C[C@H]2NC(C)=O    		 N-[(1R,2R,3R,4S,5S)-4-[(2R,3R,6S)-6-(aminomethyl)-3-azanyl-oxan-2-yl]oxy-5-azanyl-2-[(2R,3R,4R)-5-methyl-4-(methylamino)-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]ethanamide
    23329 HJP
    CHEMBL4173478    		 1 C7 H6 O5 InChI=1S/C7H6O5/c1-3-2-4(
    8)5(9)6(12-3)7(10)11/h2,9
    H,1H3,(H,10,11);
    IYJIUCSTNIURLO-UHFFFAOYSA-N    		 CC1=CC(=O)C(=C(O1)C(O)=O)O; O=C(O)C=1OC(
    C)=CC(C=1O)=O; CC1=CC(=O)C(=C(O1)C(=O)O)
    O    		 3-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic acid
    23330 HJQ
    ZINC000039557647    		 2 C18 H28 F N3 InChI=1S/C18H28FN3/c1-20-
    11-12-21(2)18(14-20)8-10-
    22-9-7-16(13-22)15-3-5-17
    (19)6-4-15/h3-6,16,18H,7-
    14H2,1-2H3/t16-,18+/m0/s1;
    CWUVXNOWKCDEGI-FUHWJXTLSA-N    		 CN1CCN([C@@H](C1)CCN2CC[C@@H](C2)c3ccc(c
    c3)F)C; CN1CCN(C)[CH](CCN2CC[CH](C2)c3cc
    c(F)cc3)C1; CN1CCN(C)[C@H](CCN2CC[C@@H](
    C2)c3ccc(F)cc3)C1; CN1CCN(C(C1)CCN2CCC(C
    2)c3ccc(cc3)F)C    		 (2~{R})-2-[2-[(3~{R})-3-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]-1,4-dimethyl-piperazine
    23331 HJR 0 C20 H37 F3 N4 O8 S InChI=1S/C20H37F3N4O8S/c1
    -19(29)9-32-15(7-13(19)26
    -2)35-18-12(27-36(30,31)2
    0(21,22)23)6-11(25)17(16(
    18)28)34-14-5-3-4-10(8-24
    )33-14/h10-18,26-29H,3-9,
    24-25H2,1-2H3/t10-,11+,12
    +,13-,14+,15+,16+,17-,18+
    ,19-/m0/s1;
    KKFADIKIUKLKMG-OOFUMXBDSA-N    		 CC1(COC(CC1NC)OC2C(CC(C(C2O)OC3CCCC(O3)C
    N)N)NS(=O)(=O)C(F)(F)F)O; CN[C@H]1C[C@H]
    (OC[C@]1(C)O)O[C@H]2[C@H](O)[C@@H](O[C@@
    H]3CCC[C@@H](CN)O3)[C@H](N)C[C@H]2N[S](=
    O)(=O)C(F)(F)F; C[C@@]1(CO[C@@H](C[C@@H]
    1NC)O[C@@H]2[C@@H](C[C@H]([C@@H]([C@H]2O
    )O[C@@H]3CCC[C@H](O3)CN)N)NS(=O)(=O)C(F)
    (F)F)O; CN[CH]1C[CH](OC[C]1(C)O)O[CH]2[C
    H](O)[CH](O[CH]3CCC[CH](CN)O3)[CH](N)C[C
    H]2N[S](=O)(=O)C(F)(F)F    		 N-[(1R,2R,3R,4S,5R)-4-[(2R,6S)-6-(aminomethyl)oxan-2-yl]oxy-5-azanyl-2-[(2R,4S,5R}-5-methyl-4-(methylamino)-5-oxidanyl-oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]-1,1,1-tris(fluoranyl)methanesulfonamide
    23332 HJT
    CHEMBL230951
    ZINC000002567965    		 1 C4 H9 N O5 S InChI=1S/C4H9NO5S/c5-3(4(
    6)7)1-2-11(8,9)10/h3H,1-2
    ,5H2,(H,6,7)(H,8,9,10)/t3
    -/m0/s1;
    VBOQYPQEPHKASR-VKHMYHEASA-N    		 C(CS(=O)(=O)O)C(C(=O)O)N; N[CH](CC[S](O)
    (=O)=O)C(O)=O; C(CS(=O)(=O)O)[C@@H](C(=O
    )O)N; N[C@@H](CC[S](O)(=O)=O)C(O)=O    		 (2~{S})-2-azanyl-4-sulfo-butanoic acid
    23333 HJV 0 C6 H12 N2 O3 InChI=1S/C6H12N2O3/c1-8-4
    (6(10)11)2-3-5(7)9/h4,8H,
    2-3H2,1H3,(H2,7,9)(H,10,1
    1)/t4-/m1/s1;
    KSZFSNZOGAXEGH-SCSAIBSYSA-N    		 CN[C@H](CCC(N)=O)C(O)=O; CN[C@H](CCC(=O)
    N)C(=O)O; CNC(CCC(=O)N)C(=O)O; CN[CH](CC
    C(N)=O)C(O)=O    		 N~2~-methyl-D-glutamine
    23334 HJW 1 C17 H18 Cl N O3 S InChI=1S/C17H18ClNO3S/c1-
    4-22-17(21)12(3)19(16(20)
    14-9-6-10-23-14)15-11(2)7
    -5-8-13(15)18/h5-10,12H,4
    H2,1-3H3/t12-/m0/s1;
    XYAGVCFCNDDPMS-LBPRGKRZSA-N    		 CCOC(=O)C(C)N(c1c(cccc1Cl)C)C(=O)c2cccs2
    ; CCOC(=O)[C@H](C)N(C(=O)c1sccc1)c2c(C)c
    ccc2Cl; CCOC(=O)[C@H](C)N(c1c(cccc1Cl)C)
    C(=O)c2cccs2; CCOC(=O)[CH](C)N(C(=O)c1sc
    cc1)c2c(C)cccc2Cl    		 ethyl (2~{S})-2-[(2-chloranyl-6-methyl-phenyl)-thiophen-2-ylcarbonyl-amino]propanoate
    23335 HJX
    CHEMBL418973
    ZINC000014115416    		 5 C21 H34 O4 InChI=1S/C21H34O4/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    7-25-19-16-14-15-18(22)20
    (19)21(23)24/h14-16,22H,2
    -13,17H2,1H3,(H,23,24);
    COUQHIRIFUVLDU-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCOc1cccc(c1C(=O)O)O; CCCCCC
    CCCCCCCCOc1cccc(O)c1C(O)=O; O=C(O)c1c(O)
    cccc1OCCCCCCCCCCCCCC    		 2-hydroxy-6-(tetradecyloxy)benzoic acid;
    BPH-981
    23336 HJY 0 C10 H12 I N O2 InChI=1S/C10H12INO2/c1-12
    -9(10(13)14)6-7-2-4-8(11)
    5-3-7/h2-5,9,12H,6H2,1H3,
    (H,13,14)/t9-/m1/s1;
    CAHSXUAIDOEVFH-SECBINFHSA-N    		 CNC(Cc1ccc(cc1)I)C(=O)O; CNC(Cc1ccc(I)cc
    1)C(O)=O; CN[C@H](Cc1ccc(cc1)I)C(=O)O; C
    N[CH](Cc1ccc(I)cc1)C(O)=O; CN[C@H](Cc1cc
    c(I)cc1)C(O)=O    		 4-iodo-N-methyl-D-phenylalanine
    23337 HJZ
    CHEMBL1210212    		 2 C24 H24 O2 S InChI=1S/C24H24O2S/c1-16-
    11-13-17(14-12-16)19-9-5-
    6-10-20(19)21-15-22(27-23
    (21)24(25)26)18-7-3-2-4-8
    -18/h2-10,15-17H,11-14H2,
    1H3,(H,25,26)/t16-,17-;
    XAWPFEPCAOCGHU-QAQDUYKDSA-N    		 C[C@H]1CC[C@@H](CC1)c2ccccc2c3cc(sc3C(O)
    =O)c4ccccc4; C[CH]1CC[CH](CC1)c2ccccc2c3
    cc(sc3C(O)=O)c4ccccc4; O=C(O)c3sc(cc3c1c
    (cccc1)C2CCC(C)CC2)c4ccccc4; CC1CCC(CC1)
    c2ccccc2c3cc(sc3C(=O)O)c4ccccc4    		 3-[2-(trans-4-methylcyclohexyl)phenyl]-5-phenylthiophene-2-carboxylic acid
    23338 HK0
    ZINC000071788612    		 1 C26 H26 N4 O6 InChI=1S/C26H26N4O6/c1-34
    -24-16-18(6-8-22(24)30(32
    )33)17-5-7-19-21(15-17)27
    -25-20(28-26(19)31)3-2-4-
    23(25)36-14-11-29-9-12-35
    -13-10-29/h2-8,15-16,27H,
    9-14H2,1H3,(H,28,31);
    FNAOLRABVJJTRC-UHFFFAOYSA-N    		 COc1cc(ccc1[N+](=O)[O-])c2ccc3c(c2)Nc4c(
    cccc4OCCN5CCOCC5)NC3=O; COc1cc(ccc1[N+](
    [O-])=O)c2ccc3C(=O)Nc4cccc(OCCN5CCOCC5)c
    4Nc3c2; [O-][N+](=O)c1ccc(cc1OC)c4ccc5C(
    =O)Nc3cccc(OCCN2CCOCC2)c3Nc5c4    		 3-(3-methoxy-4-nitrophenyl)-6-[2-(morpholin-4-yl)ethoxy]-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one
    23339 HK1
    CHEMBL401274
    ZINC000028954263    		 1 C18 H16 N2 O3 InChI=1S/C18H16N2O3/c1-22
    -15-8-11-7-14-17(10-3-5-1
    2(21)6-4-10)19-20-18(14)1
    3(11)9-16(15)23-2/h3-6,8-
    9,21H,7H2,1-2H3,(H,19,20);
    YXCSLEHSWRLDHG-UHFFFAOYSA-N    		 COc1cc2c(cc1OC)-c3c(c([nH]n3)c4ccc(cc4)O
    )C2; COc1cc2Cc3c([nH]nc3c2cc1OC)c4ccc(O)
    cc4; Oc1ccc(cc1)c2c4c(nn2)c3cc(OC)c(OC)c
    c3C4    		 4-(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)phenol
    23340 HK2 2 C24 H28 N3 O6 InChI=1S/C24H28N3O6/c28-2
    0-19(21(29)23(31)24(32)22
    (20)30)14-27-13-17(25-26-
    27)7-4-12-33-18-10-8-16(9
    -11-18)15-5-2-1-3-6-15/h1
    -3,5-6,8-11,13,19-24,28-3
    0,32H,4,7,12,14H2/q-1/t19
    -,20-,21-,22+,23+,24-/m1/
    s1;
    IXNAMNDUIMARJW-WVYLNQBTSA-N    		 O[CH]1[CH](O)[CH]([O-])[CH](O)[CH](Cn2cc
    (CCCOc3ccc(cc3)c4ccccc4)nn2)[CH]1O; c1cc
    c(cc1)c2ccc(cc2)OCCCc3cn(nn3)CC4[C@H]([C
    @@H](C([C@H]([C@@H]4O)[O-])O)O)O; c1ccc(
    cc1)c2ccc(cc2)OCCCc3cn(nn3)CC4C(C(C(C(C4
    O)[O-])O)O)O; O[C@@H]1[C@@H](O)[C@@H]([O
    -])[C@H](O)[C@H](Cn2cc(CCCOc3ccc(cc3)c4c
    cccc4)nn2)[C@H]1O    		 (1~{S},3~{S},4~{R},6~{R})-2,3,4,6-tetrakis(oxidanyl)-5-[[4-[3-(4-phenylphenoxy)propyl]-1,2,3-triazol-1-yl]methyl]cyclohexan-1-olate
    23341 HK3
    ZINC000095921303    		 1 C24 H18 N2 O3 InChI=1S/C24H18N2O3/c1-28
    -21-12-17-11-20-23(25-26-
    24(20)19(17)13-22(21)29-2
    )16-5-3-14(4-6-16)15-7-9-
    18(27)10-8-15/h3-13,27H,1
    -2H3;
    XYLHIQKMKPVWAM-UHFFFAOYSA-N    		 COC1=CC2=CC3=C(N=NC3=C2C=C1OC)c4ccc(cc4)
    c5ccc(cc5)O; COC1=CC2=CC3=C(N=NC3=C2C=C1
    OC)c4ccc(cc4)c5ccc(O)cc5; Oc1ccc(cc1)c5c
    cc(C=3N=NC4=C2C(C=C(OC)C(OC)=C2)=CC=34)c
    c5    		 4'-(6,7-dimethoxyindeno[1,2-c]pyrazol-3-yl)biphenyl-4-ol
    23342 HK4
    CHEMBL248396
    ZINC000028954390    		 1 C21 H18 N2 O4 InChI=1S/C21H18N2O4/c1-25
    -18-8-12(5-7-17(18)24)4-6
    -16-15-9-13-10-19(26-2)20
    (27-3)11-14(13)21(15)23-2
    2-16/h5,7-8,10-11,24H,9H2
    ,1-3H3,(H,22,23);
    MPWLZTAOZDBWMH-UHFFFAOYSA-N    		 COc1cc(ccc1O)C#Cc2c3c(n[nH]2)-c4cc(c(cc4
    C3)OC)OC; COc1cc(ccc1O)C#Cc2[nH]nc3c2Cc4
    cc(OC)c(OC)cc34; Oc4ccc(C#Cc1c3c(nn1)c2c
    c(OC)c(OC)cc2C3)cc4OC    		 4-[(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)ethynyl]-2-methoxyphenol
    23343 HK5
    CHEMBL247396
    ZINC000028954504    		 1 C22 H17 N5 O InChI=1S/C22H17N5O/c1-28-
    20-10-18-16(8-17(20)12-27
    -7-6-24-13-27)9-19-21(25-
    26-22(18)19)15-4-2-14(11-
    23)3-5-15/h2-8,10,13H,9,1
    2H2,1H3,(H,25,26);
    XEPCYHKWASJTHM-UHFFFAOYSA-N    		 COc1cc2c(Cc3c([nH]nc23)c4ccc(cc4)C#N)cc1
    Cn5ccnc5; COc1cc-2c(cc1Cn3ccnc3)Cc4c2n[n
    H]c4c5ccc(cc5)C#N; N#Cc1ccc(cc1)c2c4c(nn
    2)c3cc(OC)c(cc3C4)Cn5ccnc5    		 4-[6-(1H-imidazol-1-ylmethyl)-7-methoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]benzonitrile
    23344 HK6
    CHEMBL396034
    ZINC000002387146    		 1 C13 H9 Cl N2 O InChI=1S/C13H9ClN2O/c14-8
    -5-6-11-12(7-8)16-13(17)9
    -3-1-2-4-10(9)15-11/h1-7,
    15H,(H,16,17);
    YVWNDABPZGGQFE-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)Nc3cc(ccc3N2)Cl; Clc3cc1
    c(Nc2c(C(=O)N1)cccc2)cc3; Clc1ccc2Nc3ccc
    cc3C(=O)Nc2c1    		 8-chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one
    23345 HK7
    CHEMBL563187
    ZINC000043068878    		 1 C20 H15 N3 O2 InChI=1S/C20H15N3O2/c21-1
    9(24)14-6-2-1-5-13(14)12-
    9-10-15-18(11-12)22-16-7-
    3-4-8-17(16)23-20(15)25/h
    1-11,22H,(H2,21,24)(H,23,
    25);
    XLSKYJYTEGNOBA-UHFFFAOYSA-N    		 c1ccc(c(c1)c2ccc3c(c2)Nc4ccccc4NC3=O)C(=
    O)N; O=C(N)c1ccccc1c4cc3Nc2c(cccc2)NC(=O
    )c3cc4; NC(=O)c1ccccc1c2ccc3C(=O)Nc4cccc
    c4Nc3c2    		 2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-3-yl)benzamide
    23346 HK8
    ZINC000071788611    		 1 C15 H11 Cl N2 O3 InChI=1S/C15H11ClN2O3/c16
    -9-2-3-10-12(7-9)17-11-4-
    1-8(6-14(19)20)5-13(11)18
    -15(10)21/h1-5,7,17H,6H2,
    (H,18,21)(H,19,20);
    MFBFXFHWNXYFCJ-UHFFFAOYSA-N    		 c1cc2c(cc1CC(=O)O)NC(=O)c3ccc(cc3N2)Cl;
    O=C(O)Cc3cc1c(Nc2c(C(=O)N1)ccc(Cl)c2)cc3
    ; OC(=O)Cc1ccc2Nc3cc(Cl)ccc3C(=O)Nc2c1    		 (3-chloro-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl)acetic acid
    23347 HK9
    CHEMBL552355
    ZINC000038794061    		 1 C21 H16 N2 O4 InChI=1S/C21H16N2O4/c1-27
    -19-11-13(7-9-15(19)21(25
    )26)12-6-8-14-18(10-12)22
    -16-4-2-3-5-17(16)23-20(1
    4)24/h2-11,22H,1H3,(H,23,
    24)(H,25,26);
    OEIBPYXEHRSJOU-UHFFFAOYSA-N    		 COc1cc(ccc1C(=O)O)c2ccc3c(c2)Nc4ccccc4NC
    3=O; O=C(O)c1ccc(cc1OC)c4cc3Nc2c(cccc2)N
    C(=O)c3cc4; COc1cc(ccc1C(O)=O)c2ccc3C(=O
    )Nc4ccccc4Nc3c2    		 2-methoxy-4-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-3-yl)benzoic acid
    23348 HKA
    CHEMBL392872
    ZINC000028871023    		 2 C14 H12 O4 InChI=1S/C14H12O4/c1-17-1
    3-9-10(14(15)16)7-8-12(13
    )18-11-5-3-2-4-6-11/h2-9H
    ,1H3,(H,15,16);
    BHLHNTNYVDUKFV-UHFFFAOYSA-N    		 COc1cc(ccc1Oc2ccccc2)C(O)=O; COc1cc(ccc1
    Oc2ccccc2)C(=O)O; O=C(O)c2cc(OC)c(Oc1ccc
    cc1)cc2    		 3-METHOXY-4-PHENOXYBENZOIC ACID
    23349 HKB
    CHEMBL5274803    		 1 C22 H18 N2 O6 S InChI=1S/C22H18N2O6S/c1-2
    4(2)12-7-9-13(10-8-12)31(
    29,30)23-17-11-16-18(22(2
    8)21(17)27)20(26)15-6-4-3
    -5-14(15)19(16)25/h3-11,2
    3,27-28H,1-2H3;
    CJPMCWRDXYBEBQ-UHFFFAOYSA-N    		 CN(C)c1ccc(cc1)[S](=O)(=O)Nc2cc3C(=O)c4c
    cccc4C(=O)c3c(O)c2O; CN(C)c1ccc(cc1)S(=O
    )(=O)Nc2cc3c(c(c2O)O)C(=O)c4ccccc4C3=O    		 ~{N}-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]-4-(dimethylamino)benzenesulfonamide
    23350 HKC
    CHEMBL245605
    ZINC000028954373    		 1 C19 H16 N6 O2 InChI=1S/C19H16N6O2/c1-26
    -15-8-12-7-14-17(20-21-18
    (14)13(12)9-16(15)27-2)10
    -3-5-11(6-4-10)19-22-24-2
    5-23-19/h3-6,8-9H,7H2,1-2
    H3,(H,20,21)(H,22,23,24,2
    5);
    NDAAHSGATZAMOW-UHFFFAOYSA-N    		 COc1cc2c(cc1OC)-c3c(c(n[nH]3)c4ccc(cc4)c
    5[nH]nnn5)C2; n1nnnc1c5ccc(c4nnc3c2cc(OC
    )c(OC)cc2Cc34)cc5; COc1cc2Cc3c([nH]nc3c4
    ccc(cc4)c5[nH]nnn5)c2cc1OC    		 6,7-dimethoxy-3-[4-(1H-tetrazol-5-yl)phenyl]-1,4-dihydroindeno[1,2-c]pyrazole
    23351 HKD
    CHEMBL4167809    		 1 C9 H8 O5 InChI=1S/C9H8O5/c1-4-2-6(
    10)8(12)7(11)3-5(4)9(13)1
    4/h2-3H,1H3,(H,13,14)(H2,
    10,11,12);
    KEEYDIDBXUKLPH-UHFFFAOYSA-N    		 CC1=C(C=C(O)C(=O)C(=C1)O)C(O)=O; OC(=O)C
    =1C=C(O)C(=O)C(=CC=1C)O; CC1=C(C=C(C(=O)
    C(=C1)O)O)C(=O)O    		 4,6-dihydroxy-2-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid
    23352 HKE
    CHEMBL4440185    		 1 C17 H17 Cl2 N O4 InChI=1S/C17H17Cl2NO4/c1-
    10(2)24-17(22)11(3)20(16(
    21)14-8-5-9-23-14)15-12(1
    8)6-4-7-13(15)19/h4-11H,1
    -3H3/t11-/m0/s1;
    QVXCXYZAVANRBK-NSHDSACASA-N    		 CC(C)OC(=O)[C@H](C)N(C(=O)c1occc1)c2c(Cl
    )cccc2Cl; CC(C)OC(=O)C(C)N(c1c(cccc1Cl)C
    l)C(=O)c2ccco2; C[C@@H](C(=O)OC(C)C)N(c1
    c(cccc1Cl)Cl)C(=O)c2ccco2; CC(C)OC(=O)[C
    H](C)N(C(=O)c1occc1)c2c(Cl)cccc2Cl    		 propan-2-yl (2~{S})-2-[[2,6-bis(chloranyl)phenyl]-(furan-2-ylcarbonyl)amino]propanoate
    23353 HKG
    CHEMBL4644628    		 1 C25 H25 N7 O2 S2 InChI=1S/C25H25N7O2S2/c1-
    16-20(6-5-11-26-16)34-21-
    14-19(35-22-7-3-4-10-27-2
    2)15-28-24(21)30-25-29-23
    (31-36-25)18-8-12-32(13-9
    -18)17(2)33/h3-7,10-11,14
    -15,18H,8-9,12-13H2,1-2H3
    ,(H,28,29,30,31);
    WITGITFYEMHCEZ-UHFFFAOYSA-N    		 c4(nc(Nc1ncc(cc1Oc2c(nccc2)C)Sc3ccccn3)s
    n4)C5CCN(CC5)C(C)=O; CC(=O)N1CCC(CC1)c2n
    sc(Nc3ncc(Sc4ccccn4)cc3Oc5cccnc5C)n2; Cc
    1c(cccn1)Oc2cc(cnc2Nc3nc(ns3)C4CCN(CC4)C
    (=O)C)Sc5ccccn5    		 1-{4-[5-({3-[(2-methylpyridin-3-yl)oxy]-5-[(pyridin-2-yl)sulfanyl]pyridin-2-yl}amino)-1,2,4-thiadiazol-3-yl]piperidin-1 -yl}ethan-1-one;
    AR453588
    23354 HKH 1 C23 H27 F N2 O4 S InChI=1S/C23H27FN2O4S/c1-
    13(2)10-17(23(29)26-11-16
    (24)21-20(26)18(27)12-30-
    21)25-22(28)15-7-5-14(6-8
    -15)19-4-3-9-31-19/h3-9,1
    3,16-18,20-21,27H,10-12H2
    ,1-2H3,(H,25,28)/t16-,17-
    ,18-,20+,21+/m0/s1;
    PPPDNJKXIHLWJW-DSVUQQCSSA-N    		 CC(C)CC(C(=O)N1CC(C2C1C(CO2)O)F)NC(=O)c3
    ccc(cc3)c4cccs4; CC(C)C[CH](NC(=O)c1ccc(
    cc1)c2sccc2)C(=O)N3C[CH](F)[CH]4OC[CH](O
    )[CH]34; CC(C)C[C@H](NC(=O)c1ccc(cc1)c2s
    ccc2)C(=O)N3C[C@H](F)[C@H]4OC[C@H](O)[C@
    @H]34; CC(C)C[C@@H](C(=O)N1C[C@@H]([C@@H
    ]2[C@H]1[C@H](CO2)O)F)NC(=O)c3ccc(cc3)c4
    cccs4    		 ~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{S},6~{a}~{S})-6-fluoranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-thiophen-2-yl-benzamide
    23355 HKI
    ZINC000044361739    		 3 C30 H31 Cl N6 O3 InChI=1S/C30H31ClN6O3/c1-
    4-39-28-16-25-23(15-26(28
    )36-29(38)9-7-13-37(2)3)3
    0(20(17-32)18-34-25)35-21
    -10-11-27(24(31)14-21)40-
    19-22-8-5-6-12-33-22/h5-6
    ,8,10-12,14-16,18H,4,7,9,
    13,19H2,1-3H3,(H,34,35)(H
    ,36,38);
    MIURWHKJMYMLCP-UHFFFAOYSA-N    		 CCOc1cc2c(cc1NC(=O)CCCN(C)C)c(c(cn2)C#N)
    Nc3ccc(c(c3)Cl)OCc4ccccn4; CCOc1cc2ncc(C
    #N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=
    O)CCCN(C)C; O=C(Nc4cc1c(ncc(C#N)c1Nc3ccc
    (OCc2ncccc2)c(Cl)c3)cc4OCC)CCCN(C)C    		 N-(4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)butanamide;
    Neratinib (HKI-272), bound form
    23356 HKJ
    CHEMBL4516124    		 1 C21 H21 F N6 O3 S InChI=1S/C21H21FN6O3S/c1-
    12-7-20(27-26-12)28-9-18(
    32(29,30)15-10-31-11-15)1
    6-4-6-19(25-21(16)28)24-1
    3(2)17-5-3-14(22)8-23-17/
    h3-9,13,15H,10-11H2,1-2H3
    ,(H,24,25)(H,26,27)/t13-/
    m0/s1;
    NNWRFTLSEJKLQI-ZDUSSCGKSA-N    		 Cc1cc(n[nH]1)n2cc(c3c2nc(cc3)NC(C)c4ccc(
    cn4)F)S(=O)(=O)C5COC5; C[CH](Nc1ccc2c(n1
    )n(cc2[S](=O)(=O)C3COC3)c4cc(C)[nH]n4)c5
    ccc(F)cn5; C[C@H](Nc1ccc2c(n1)n(cc2[S](=
    O)(=O)C3COC3)c4cc(C)[nH]n4)c5ccc(F)cn5;
    Cc1cc(n[nH]1)n2cc(c3c2nc(cc3)N[C@@H](C)c
    4ccc(cn4)F)S(=O)(=O)C5COC5; c2(NC(c1ccc(
    cn1)F)C)ccc3c(n2)n(cc3S(C4COC4)(=O)=O)c5
    cc(C)nn5    		 N-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-[(oxetan-3-yl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
    23357 HKK
    CHEMBL4476588    		 1 C11 H13 Cl N2 O3 S InChI=1S/C11H13ClN2O3S/c1
    -18(15,16)14-10-6-9(7-13-
    11(10)12)8-2-4-17-5-3-8/h
    2,6-7,14H,3-5H2,1H3;
    PGVPPOVJVOILFT-UHFFFAOYSA-N    		 CS(=O)(=O)Nc1cc(cnc1Cl)C2=CCOCC2; C[S](=
    O)(=O)Nc1cc(cnc1Cl)C2=CCOCC2    		 ~{N}-[2-chloranyl-5-(3,6-dihydro-2~{H}-pyran-4-yl)pyridin-3-yl]methanesulfonamide
    23358 HKL 3 C34 H34 Fe N4 O3 InChI=1S/C34H35N4O3.Fe/c1
    -8-20-16(3)24-13-26-18(5)
    22(10-11-31(40)41-7)33(37
    -26)23-12-30(39)32-19(6)2
    7(38-34(23)32)15-29-21(9-
    2)17(4)25(36-29)14-28(20)
    35-24;/h8,13-15,18,22H,1,
    9-12H2,2-7H3,(H-,35,36,37
    ,38,39);/q-1;+2/p-1/t18-,
    22-;/m0./s1;
    IHBXBEKUKOKKKZ-COBSGTNCSA-M    		 CCC1=C(C2=Cc3c(c(c4n3[Fe]56[N]2=C1C=C7N5
    C8=C(CC(=O)C8=C7C)C9=[N]6C(=C4)[C@H]([C@
    @H]9CCC(=O)OC)C)C)C=C)C; CCC1=C(C2=Cc3c(
    c(c4n3[Fe]56[N]2=C1C=C7N5C8=C(CC(=O)C8=C
    7C)C9=[N]6C(=C4)C(C9CCC(=O)OC)C)C)C=C)C;
    CCC1=C(C)C2=Cc3n4[Fe][N@@]5C(=CC1=N2)C(
    =C6C(=O)CC(=C56)C7=NC(=Cc4c(C)c3C=C)[C@@
    H](C)[C@@H]7CCC(=O)OC)C; CCC1=C(C)C2=Cc3
    n4[Fe][N]5C(=CC1=N2)C(=C6C(=O)CC(=C56)C7
    =NC(=Cc4c(C)c3C=C)[CH](C)[CH]7CCC(=O)OC)
    C    		 Fe(III) pyropheophorbide-a methyl ester
    23359 HKM
    CHEMBL4648916    		 1 C16 H12 N4 O S InChI=1S/C16H12N4OS/c1-11
    -10-22-16(19-11)20-15-14(
    7-4-8-18-15)21-13-6-3-2-5
    -12(13)9-17/h2-8,10H,1H3,
    (H,18,19,20);
    KPJJEXKLZAXHEE-UHFFFAOYSA-N    		 Cc1csc(Nc2ncccc2Oc3ccccc3C#N)n1; Cc1csc(
    n1)Nc2c(cccn2)Oc3ccccc3C#N; c1cc(c(C#N)c
    c1)Oc2cccnc2Nc3nc(C)cs3    		 2-({2-[(4-methyl-1,3-thiazol-2-yl)amino]pyridin-3-yl}oxy)benzonitrile
    23360 HKN
    CHEMBL4435246    		 1 C22 H24 N4 O4 S InChI=1S/C22H24N4O4S/c1-1
    6-24-21(15-26(16)14-17-6-
    4-3-5-7-17)31(27,28)25-20
    -12-19(13-23-22(20)29-2)1
    8-8-10-30-11-9-18/h3-8,12
    -13,15,25H,9-11,14H2,1-2H
    3;
    HEYCQGPIBKDOSR-UHFFFAOYSA-N    		 Cc1nc(cn1Cc2ccccc2)S(=O)(=O)Nc3cc(cnc3OC
    )C4=CCOCC4; COc1ncc(cc1N[S](=O)(=O)c2cn(
    Cc3ccccc3)c(C)n2)C4=CCOCC4    		 ~{N}-[5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-pyridin-3-yl]-2-methyl-1-(phenylmethyl)imidazole-4-sulfonamide
    23361 HKO 0 C24 H40 N6 O9 S InChI=1S/C24H40N6O9S/c1-2
    8-21-18(32)23(37-16-8-24(
    16,21)33)39-20-15(30-40(3
    4,35)12-3-2-6-29-10-12)7-
    14(27)19(17(20)31)38-22-1
    3(26)5-4-11(9-25)36-22/h2
    -3,6,10-11,13-23,28,30-33
    H,4-5,7-9,25-27H2,1H3/t11
    -,13+,14+,15+,16-,17+,18-
    ,19-,20+,21-,22+,23+,24-/
    m0/s1;
    PLNNWXHFRHQFIG-QUYPYEIISA-N    		 CN[CH]1[CH](O)[CH](O[CH]2C[C]12O)O[CH]3[
    CH](C[CH](N)[CH](O[CH]4O[CH](CN)CC[CH]4N
    )[CH]3O)N[S](=O)(=O)c5cccnc5; CN[C@H]1[C
    @H](O)[C@H](O[C@H]2C[C@@]12O)O[C@@H]3[C@
    @H](C[C@@H](N)[C@H](O[C@H]4O[C@H](CN)CC[
    C@H]4N)[C@H]3O)N[S](=O)(=O)c5cccnc5; CNC
    1C(C(OC2C1(C2)O)OC3C(CC(C(C3O)OC4C(CCC(O
    4)CN)N)N)NS(=O)(=O)c5cccnc5)O; CN[C@H]1[
    C@@H]([C@H](OC2[C@]1(C2)O)O[C@@H]3[C@@H]
    (C[C@H]([C@@H]([C@H]3O)O[C@@H]4[C@@H](CC
    [C@H](O4)CN)N)N)NS(=O)(=O)c5cccnc5)O    		 N-[(1R,2R,3R,4S,5R)-4-[(2R,3R,6S)-6-(aminomethyl)-3-azanyl-oxan-2-yl]oxy-5-azanyl-2-[[(3S,4S,5S,6R)-5-(methylamino)-4,6-bis(oxidanyl)-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-3-oxidanyl-cyclohexyl]pyridine-3-sulfonamide
    23362 HKP
    CHEMBL5271804    		 1 C24 H29 Cl2 N5 O2 InChI=1S/C24H29Cl2N5O2/c1
    -30-20-13-27-24(28-15-11-
    17(25)21(32)18(26)12-15)2
    9-22(20)31(16-8-4-5-9-16)
    19(23(30)33)10-14-6-2-3-7
    -14/h11-14,16,19,32H,2-10
    H2,1H3,(H,27,28,29)/t19-/
    m1/s1;
    AEZJZTFWCDAUDF-LJQANCHMSA-N    		 CN1c2cnc(nc2N([C@@H](C1=O)CC3CCCC3)C4CCC
    C4)Nc5cc(c(c(c5)Cl)O)Cl; CN1C(=O)[C@@H](
    CC2CCCC2)N(C3CCCC3)c4nc(Nc5cc(Cl)c(O)c(C
    l)c5)ncc14; c42c(N(C(C(CC1CCCC1)N2C3CCCC
    3)=O)C)cnc(n4)Nc5cc(Cl)c(c(c5)Cl)O; CN1c
    2cnc(nc2N(C(C1=O)CC3CCCC3)C4CCCC4)Nc5cc(
    c(c(c5)Cl)O)Cl; CN1C(=O)[CH](CC2CCCC2)N(
    C3CCCC3)c4nc(Nc5cc(Cl)c(O)c(Cl)c5)ncc14    		 (7R)-8-cyclopentyl-7-(cyclopentylmethyl)-2-[(3,5-dichloro-4-hydroxyphenyl)amino]-5-methyl-7,8-dihydropteridin-6(5H)-one
    23363 HKQ
    CHEMBL4555426    		 1 C17 H13 Cl N2 O2 S InChI=1S/C17H13ClN2O2S/c1
    8-17-16(20-23(21,22)15-9-
    5-2-6-10-15)11-14(12-19-1
    7)13-7-3-1-4-8-13/h1-12,2
    0H;
    BKSZOJANUXVKCU-UHFFFAOYSA-N    		 Clc1ncc(cc1N[S](=O)(=O)c2ccccc2)c3ccccc3
    ; c1ccc(cc1)c2cc(c(nc2)Cl)NS(=O)(=O)c3cc
    ccc3    		 ~{N}-(2-chloranyl-5-phenyl-pyridin-3-yl)benzenesulfonamide
    23364 HKR
    CHEMBL5193996
    ZINC000069900567    		 2 C7 H10 N2 O2 InChI=1S/C7H10N2O2/c1-2-4
    -9-5-3-8-6(9)7(10)11/h3,5
    H,2,4H2,1H3,(H,10,11);
    UYQIJWNHWBWSBU-UHFFFAOYSA-N    		 CCCn1ccnc1C(=O)O; CCCn1ccnc1C(O)=O 1-propylimidazole-2-carboxylic acid
    23365 HKS
    ZINC000005783976    		 1 C12 H16 N2 O6 S InChI=1S/C12H16N2O6S/c13-
    6(11(17)18)1-5-2-8(15)10(
    16)9(3-5)21-4-7(14)12(19)
    20/h2-3,6-7,15-16H,1,4,13
    -14H2,(H,17,18)(H,19,20)/
    t6-,7+/m0/s1;
    SXISMOAILJWTID-NKWVEPMBSA-N    		 c1c(cc(c(c1O)O)SCC(C(=O)O)N)CC(C(=O)O)N;
    N[CH](CSc1cc(C[CH](N)C(O)=O)cc(O)c1O)C(
    O)=O; N[C@H](CSc1cc(C[C@H](N)C(O)=O)cc(O
    )c1O)C(O)=O; C(O)(C(N)Cc1cc(SCC(N)C(O)=O
    )c(c(c1)O)O)=O; c1c(cc(c(c1O)O)SC[C@H](C
    (=O)O)N)C[C@@H](C(=O)O)N    		 3-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-5-hydroxy-L-tyrosine;
    5-cysteinyl-3,4-dihydroxyphenylalanine;
    5-Cys-DOPA
    23366 HKT
    CHEMBL2079130
    DB11739
    ZINC000034842823    		 1 C17 H16 F N3 O2 S InChI=1S/C17H16FN3O2S/c1-
    19-10-13-9-17(15-6-2-3-7-
    16(15)18)21(12-13)24(22,2
    3)14-5-4-8-20-11-14/h2-9,
    11-12,19H,10H2,1H3;
    BFDBKMOZYNOTPK-UHFFFAOYSA-N    		 CNCc1cc(n(c1)S(=O)(=O)c2cccnc2)c3ccccc3F
    ; CNCc1cn(c(c1)c2ccccc2F)[S](=O)(=O)c3cc
    cnc3    		 1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonyl-pyrrol-3-yl]-~{N}-methyl-methanamine;
    Vonoprazan
    23367 HKU
    CHEMBL5188886
    ZINC000075852101    		 2 C7 H10 N2 O2 InChI=1S/C7H10N2O2/c1-5(2
    )9-4-3-8-6(9)7(10)11/h3-5
    H,1-2H3,(H,10,11);
    RZFBZKBGPJXOTM-UHFFFAOYSA-N    		 CC(C)n1ccnc1C(=O)O; CC(C)n1ccnc1C(O)=O 1-propan-2-ylimidazole-2-carboxylic acid
    23368 HKV 1 C5 H6 O4 InChI=1S/C5H6O4/c6-3-4(7)
    1-2-5(8)9/h3H,1-2H2,(H,8,
    9);
    YHUFRVYVNKGICT-UHFFFAOYSA-N    		 C(CC(=O)O)C(=O)C=O; O=CC(=O)CCC(=O)O; OC
    (=O)CCC(=O)C=O    		 4,5-DIOXOPENTANOIC ACID
    23369 HKW 3 C42 H55 N6 O5 InChI=1S/C42H54N6O5/c1-41
    (2)30-16-11-13-18-32(30)4
    6(5)36(41)20-8-6-9-21-37-
    42(3,4)31-17-12-14-19-33(
    31)48(37)23-15-7-10-22-38
    (51)43-25-28-26-47(45-44-
    28)27-29-34(49)24-35(50)4
    0(53)39(29)52/h6,8-9,11-1
    4,16-21,26,29,34-35,39-40
    ,49-50,52-53H,7,10,15,22-
    25,27H2,1-5H3/p+1/t29-,34
    -,35-,39+,40+/m0/s1;
    PERJBOWNRMIYFC-ZXMFRAEJSA-O    		 CN1c2ccccc2C(C)(C)C1=CC=CC=CC3=[N+](CCCC
    CC(=O)NCc4cn(C[CH]5[CH](O)C[CH](O)[CH](O
    )[CH]5O)nn4)c6ccccc6C3(C)C; CN1c2ccccc2C
    (C)(C)/C1=C\C=C\C=C\C3=[N+](CCCCCC(=O)NC
    c4cn(C[C@H]5[C@@H](O)C[C@H](O)[C@@H](O)[
    C@@H]5O)nn4)c6ccccc6C3(C)C; CC1(c2ccccc2
    [N+](=C1/C=C/C=C/C=C/3\C(c4ccccc4N3C)(C)
    C)CCCCCC(=O)NCc5cn(nn5)C[C@H]6[C@H](C[C@
    @H]([C@H]([C@@H]6O)O)O)O)C; CC1(c2ccccc2
    [N+](=C1C=CC=CC=C3C(c4ccccc4N3C)(C)C)CCC
    CCC(=O)NCc5cn(nn5)CC6C(CC(C(C6O)O)O)O)C    		 6-[3,3-dimethyl-2-[(1~{E},3~{E},5~{E})-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]indol-1-ium-1-yl]-~{N}-[[1-[[(1~{S},2~{R},3~{R},4~{S},6~{S})-2,3,4,6-tetrakis(oxidanyl)cyclohexyl]methyl]-1,2,3-triazol-4-yl]methyl]hexanamide
    23370 HKX
    ZINC000584905773    		 4 C18 H17 Br N4 O4 S InChI=1S/C18H17BrN4O4S/c1
    -22(28(26,27)14-8-3-2-4-9
    -14)15-16(20)23(18(25)21-
    17(15)24)11-12-6-5-7-13(1
    9)10-12/h2-10H,11,20H2,1H
    3,(H,21,24,25);
    PEHHUNVSTKGHKH-UHFFFAOYSA-N    		 CN(C1=C(N(C(=O)NC1=O)Cc2cccc(c2)Br)N)S(=
    O)(=O)c3ccccc3; CN(C1=C(N)N(Cc2cccc(Br)c
    2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3; O=C1NC
    (=O)N(C(=C1N(C)S(=O)(c2ccccc2)=O)N)Cc3cc
    (ccc3)Br    		 N-[6-amino-1-(3-bromobenzyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]-N-methylbenzenesulfonamide
    23371 HKY
    ZINC000016698348    		 2 C10 H11 N O2 InChI=1S/C10H11NO2/c12-10
    (13)8-1-2-9-6-11-4-3-7(9)
    5-8/h1-2,5,11H,3-4,6H2,(H
    ,12,13);
    QEMYLDYQDFRTRT-UHFFFAOYSA-N    		 OC(=O)c1ccc2CNCCc2c1; c1cc2c(cc1C(=O)O)C
    CNC2; O=C(O)c1ccc2c(c1)CCNC2    		 1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid
    23372 HKZ
    CHEMBL4554462    		 1 C21 H16 Cl2 N2 O InChI=1S/C21H16Cl2N2O/c1-
    14-18(13-15-7-3-2-4-8-15)
    24-21(19-11-6-12-26-19)25
    (14)20-16(22)9-5-10-17(20
    )23/h2-12H,13H2,1H3;
    YQPVLABIYDUDBN-UHFFFAOYSA-N    		 Cc1n(c(nc1Cc2ccccc2)c3occc3)c4c(Cl)cccc4
    Cl; Cc1c(nc(n1c2c(cccc2Cl)Cl)c3ccco3)Cc4
    ccccc4    		 1-[2,6-bis(chloranyl)phenyl]-2-(furan-2-yl)-5-methyl-4-(phenylmethyl)imidazole
    23373 HL0
    CHEMBL8799
    ZINC000042764633    		 11 C14 H25 N O3 InChI=1S/C14H25NO3/c1-2-3
    -4-5-6-7-8-9-13(16)15-12-
    10-11-18-14(12)17/h12H,2-
    11H2,1H3,(H,15,16)/t12-/m
    0/s1;
    TZWZKDULKILUPV-LBPRGKRZSA-N    		 CCCCCCCCCC(=O)NC1CCOC1=O; O=C1OCCC1NC(=O
    )CCCCCCCCC; CCCCCCCCCC(=O)N[CH]1CCOC1=O;
    CCCCCCCCCC(=O)N[C@H]1CCOC1=O    		 N-[(3S)-2-oxotetrahydrofuran-3-yl]decanamide;
    N-decanoyl-L-homoserine lactone
    23374 HL1
    CHEMBL3941804    		 2 C21 H18 F3 N O3 InChI=1S/C21H18F3NO3/c1-2
    6-19-5-10-3-4-18-12(11(10
    )8-20(19)27-2)7-17(25)21(
    28-18)13-6-15(23)16(24)9-
    14(13)22/h3-6,8-9,17,21H,
    7,25H2,1-2H3/t17-,21+/m0/
    s1;
    NXPAPTOHRVIGJL-LAUBAEHRSA-N    		 COc1cc2ccc3c(c2cc1OC)CC(C(O3)c4cc(c(cc4F
    )F)F)N; COc1cc2ccc3c(c2cc1OC)C[C@@H]([C@
    H](O3)c4cc(c(cc4F)F)F)N; COc1cc2ccc3O[CH
    ]([CH](N)Cc3c2cc1OC)c4cc(F)c(F)cc4F; COc
    1cc2ccc3O[C@@H]([C@@H](N)Cc3c2cc1OC)c4cc
    (F)c(F)cc4F    		 (2~{S},3~{R})-8,9-dimethoxy-3-[2,4,5-tris(fluoranyl)phenyl]-2,3-dihydro-1~{H}-benzo[f]chromen-2-amine
    23375 HL2
    ZINC000001715387    		 0 C6 H13 N O3 InChI=1S/C6H13NO3/c1-3(2)
    5(8)4(7)6(9)10/h3-5,8H,7H
    2,1-2H3,(H,9,10)/t4-,5+/m
    0/s1;
    ZAYJDMWJYCTABM-CRCLSJGQSA-N    		 CC(C)[CH](O)[CH](N)C(O)=O; CC(C)[C@H]([C
    @@H](C(=O)O)N)O; CC(C)C(C(C(=O)O)N)O; CC
    (C)[C@@H](O)[C@H](N)C(O)=O; O=C(O)C(N)C(
    O)C(C)C    		 (2S,3R)-2-amino-3-hydroxy-4-methylpentanoic acid;
    BETA-HYDROXYLEUCINE
    23376 HL3 2 C8 H12 N2 O2 InChI=1S/C8H12N2O2/c1-3-6
    (2)10-5-4-9-7(10)8(11)12/
    h4-6H,3H2,1-2H3,(H,11,12)
    /t6-/m1/s1;
    UXKUKTPAIPSEHC-ZCFIWIBFSA-N    		 CC[C@@H](C)n1ccnc1C(=O)O; CC[CH](C)n1ccn
    c1C(O)=O; CCC(C)n1ccnc1C(=O)O; CC[C@@H](
    C)n1ccnc1C(O)=O    		 1-[(2~{R})-butan-2-yl]imidazole-2-carboxylic acid
    23377 HL4
    CHEMBL207316
    ZINC000004102230    		 11 C8 H13 N O3 InChI=1S/C8H13NO3/c1-2-3-
    7(10)9-6-4-5-12-8(6)11/h6
    H,2-5H2,1H3,(H,9,10)/t6-/
    m0/s1;
    VFFNZZXXTGXBOG-LURJTMIESA-N    		 CCCC(=O)N[C@H]1CCOC1=O; CCCC(=O)NC1CCOC1
    =O; O=C1OCCC1NC(=O)CCC; CCCC(=O)N[CH]1CC
    OC1=O    		 N-[(3S)-2-oxotetrahydrofuran-3-yl]butanamide;
    N-butyryl-L-homoserine lactone
    23378 HL5 2 C6 H13 N O3 InChI=1S/C6H13NO3/c1-4(3-
    8)2-5(7)6(9)10/h4-5,8H,2-
    3,7H2,1H3,(H,9,10)/t4-,5+
    /m1/s1;
    SDCAQJCTUOFAKD-UHNVWZDZSA-N    		 C[CH](CO)C[CH](N)C(O)=O; C[C@@H](CO)C[C@
    H](N)C(O)=O; C[C@H](C[C@@H](C(=O)O)N)CO;
    CC(CC(C(=O)O)N)CO    		 (2S,4R)-5-hydroxyleucine
    23379 HL6
    CHEMBL1615000
    ZINC000006655700    		 9 C10 H17 N O3 InChI=1S/C10H17NO3/c1-2-3
    -4-5-9(12)11-8-6-7-14-10(
    8)13/h8H,2-7H2,1H3,(H,11,
    12)/t8-/m0/s1;
    ZJFKKPDLNLCPNP-QMMMGPOBSA-N    		 CCCCCC(=O)NC1CCOC1=O; CCCCCC(=O)N[CH]1CC
    OC1=O; CCCCCC(=O)N[C@H]1CCOC1=O; O=C1OCC
    C1NC(=O)CCCCC    		 N-[(3S)-2-oxotetrahydrofuran-3-yl]hexanamide;
    N-hexanoyl-L-homoserine lactone
    23380 HL7
    CHEMBL4449381    		 1 C37 H47 N5 O4 S InChI=1S/C37H47N5O4S/c1-3
    8-36(43)46-35-9-5-8-34(35
    )37(26-40(2)25-28-6-3-4-7
    -33(28)37)29-16-20-41(21-
    17-29)22-27-23-42(24-27)3
    0-10-12-31(13-11-30)47(44
    ,45)32-14-18-39-19-15-32/
    h3-4,6-7,10-15,18-19,27,2
    9,34-35H,5,8-9,16-17,20-2
    6H2,1-2H3,(H,38,43)/t34-,
    35-,37-/m0/s1;
    RQQWEQZHCLJHSS-IWQNTTPNSA-N    		 O=C(NC)OC1CCCC1C6(C2CCN(CC2)CC3CN(C3)c5c
    cc(S(=O)(c4ccncc4)=O)cc5)CN(Cc7c6cccc7)C
    ; CNC(=O)O[CH]1CCC[CH]1[C]2(CN(C)Cc3cccc
    c23)C4CCN(CC4)CC5CN(C5)c6ccc(cc6)[S](=O)
    (=O)c7ccncc7; CNC(=O)O[C@H]1CCC[C@@H]1[C
    @@]2(CN(C)Cc3ccccc23)C4CCN(CC4)CC5CN(C5)
    c6ccc(cc6)[S](=O)(=O)c7ccncc7; CNC(=O)OC
    1CCCC1C2(CN(Cc3c2cccc3)C)C4CCN(CC4)CC5CN
    (C5)c6ccc(cc6)S(=O)(=O)c7ccncc7; CNC(=O)
    O[C@H]1CCC[C@@H]1[C@@]2(CN(Cc3c2cccc3)C)
    C4CCN(CC4)CC5CN(C5)c6ccc(cc6)S(=O)(=O)c7
    ccncc7    		 (1S,2R)-2-[(4S)-2-methyl-4-{1-[(1-{4-[(pyridin-4-yl)sulfonyl]phenyl}azetidin-3-yl)methyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinolin-4-yl]cyclopentyl methylcarbamate
    23381 HL8
    CHEMBL4549748    		 2 C19 H13 Cl3 F3 N3 O3 InChI=1S/C19H13Cl3F3N3O3/
    c1-8-16(19(23,24)25)26-17
    (12-4-5-13(21)31-12)28(8)
    15-10(20)2-3-11(14(15)22)
    27-6-9(7-27)18(29)30/h2-5
    ,9H,6-7H2,1H3,(H,29,30);
    XHCGKVYORHHKEM-UHFFFAOYSA-N    		 Cc1n(c(nc1C(F)(F)F)c2oc(Cl)cc2)c3c(Cl)cc
    c(N4CC(C4)C(O)=O)c3Cl; Cc1c(nc(n1c2c(ccc
    (c2Cl)N3CC(C3)C(=O)O)Cl)c4ccc(o4)Cl)C(F)
    (F)F    		 1-[2,4-bis(chloranyl)-3-[2-(5-chloranylfuran-2-yl)-5-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]azetidine-3-carboxylic acid
    23382 HL9 15 C20 H29 N5 O2 S InChI=1S/C20H29N5O2S/c26-
    18(4-2-1-3-17-19-16(13-28
    -17)23-20(27)24-19)22-14-
    7-11-25(12-8-14)15-5-9-21
    -10-6-15/h5-6,9-10,14,16-
    17,19H,1-4,7-8,11-13H2,(H
    ,22,26)(H2,23,24,27)/t16-
    ,17-,19-/m0/s1;
    GEHXEZPHNHPYOB-LNLFQRSKSA-N    		 O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)N
    C3CCN(CC3)c4ccncc4; c1cnccc1N2CCC(CC2)NC
    (=O)CCCCC3C4C(CS3)NC(=O)N4; O=C(CCCC[CH]
    1SC[CH]2NC(=O)N[CH]12)NC3CCN(CC3)c4ccncc
    4; c1cnccc1N2CCC(CC2)NC(=O)CCCC[C@H]3[C@
    @H]4[C@H](CS3)NC(=O)N4    		 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-(1-pyridin-4-ylpiperidin-4-yl)pentanamide
    23383 HLA 1 C9 H14 O7 InChI=1S/C9H14O7/c1-9(8(1
    2)13)15-3-5-7(16-9)6(11)4
    (10)2-14-5/h4-7,10-11H,2-
    3H2,1H3,(H,12,13)/t4-,5+,
    6+,7-,9+/m0/s1;
    GZIKYMYHVAOMHR-SDBNBOCMSA-N    		 C[C@]1(OC[C@H]2OC[C@H](O)[C@@H](O)[C@H]2
    O1)C(O)=O; C[C]1(OC[CH]2OC[CH](O)[CH](O)
    [CH]2O1)C(O)=O; CC1(OCC2C(O1)C(C(CO2)O)O
    )C(=O)O; C[C@]1(OC[C@@H]2[C@H](O1)[C@@H]
    ([C@H](CO2)O)O)C(=O)O; C12OC(C)(C(=O)O)O
    CC1OCC(C2O)O    		 1,5-anhydro-4,6-O-[(1R)-1-carboxyethylidene]-D-galactitol
    23384 HLB 2 C45 H65 N4 O5 InChI=1S/C45H64N4O5/c1-44
    (2)32-21-13-15-23-35(32)4
    8(5)38(44)25-11-10-12-26-
    39-45(3,4)33-22-14-16-24-
    36(33)49(39)30-20-17-27-4
    0(51)47-29-19-9-7-6-8-18-
    28-46-34-31-37(50)42(53)4
    3(54)41(34)52/h10-16,21-2
    6,34,37,41-43,46,50,52-54
    H,6-9,17-20,27-31H2,1-5H3
    /p+1/t34-,37-,41+,42+,43+
    /m1/s1;
    QVZIJCUKVKFUJR-XDYJFVOXSA-O    		 CN1c2ccccc2C(C)(C)C1=CC=CC=CC3=[N+](CCCC
    C(=O)NCCCCCCCCN[C@@H]4C[C@@H](O)[C@H](O)
    [C@@H](O)[C@H]4O)c5ccccc5C3(C)C; CC1(c2c
    cccc2[N+](=C1C=CC=CC=C3C(c4ccccc4N3C)(C)
    C)CCCCC(=O)NCCCCCCCCN[C@@H]5C[C@H]([C@@H
    ]([C@H]([C@H]5O)O)O)O)C; CN1c2ccccc2C(C)
    (C)C1=CC=CC=CC3=[N+](CCCCC(=O)NCCCCCCCCN
    [CH]4C[CH](O)[CH](O)[CH](O)[CH]4O)c5cccc
    c5C3(C)C; CC1(c2ccccc2[N+](=C1C=CC=CC=C3
    C(c4ccccc4N3C)(C)C)CCCCC(=O)NCCCCCCCCNC5
    CC(C(C(C5O)O)O)O)C    		 5-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]indol-1-ium-1-yl]-~{N}-[8-[[(1~{R},2~{S},3~{S},4~{S},5~{R})-2,3,4,5-tetrakis(oxidanyl)cyclohexyl]amino]octyl]pentanamide
    23385 HLC
    CHEMBL1615001
    ZINC000064746265    		 4 C14 H16 Cl N O4 InChI=1S/C14H16ClNO4/c15-
    10-3-5-11(6-4-10)19-8-1-2
    -13(17)16-12-7-9-20-14(12
    )18/h3-6,12H,1-2,7-9H2,(H
    ,16,17)/t12-/m0/s1;
    BKVYYPQMGSVOHB-LBPRGKRZSA-N    		 c1cc(ccc1OCCCC(=O)N[C@H]2CCOC2=O)Cl; Clc
    1ccc(OCCCC(=O)N[C@H]2CCOC2=O)cc1; O=C2OC
    CC2NC(=O)CCCOc1ccc(Cl)cc1; c1cc(ccc1OCCC
    C(=O)NC2CCOC2=O)Cl; Clc1ccc(OCCCC(=O)N[C
    H]2CCOC2=O)cc1    		 4-(4-chlorophenoxy)-N-[(3S)-2-oxotetrahydrofuran-3-yl]butanamide
    23386 HLD
    ZINC000000125011    		 3 C7 H4 O6 InChI=1S/C7H4O6/c8-3-1-4(
    6(9)10)13-5(2-3)7(11)12/h
    1-2H,(H,9,10)(H,11,12);
    PBAYDYUZOSNJGU-UHFFFAOYSA-N    		 C1=C(OC(=CC1=O)C(=O)O)C(=O)O; OC(=O)C1=C
    C(=O)C=C(O1)C(O)=O; O=C1C=C(OC(C(=O)O)=C
    1)C(=O)O    		 4-oxo-4H-pyran-2,6-dicarboxylic acid
    23387 HLE
    DB07900
    ZINC000006706634    		 2 C8 H15 N O4 InChI=1S/C8H15NO4/c1-5(2)
    3-6(4-10)7(11)8(12)9-13/h
    4-7,11,13H,3H2,1-2H3,(H,9
    ,12)/t6-,7-/m0/s1;
    YVDHZNIQWHUORH-BQBZGAKWSA-N    		 CC(C)CC(C=O)C(C(=O)NO)O; CC(C)C[C@@H](C=
    O)[C@@H](C(=O)NO)O; O=C(NO)C(O)C(C=O)CC(
    C)C; CC(C)C[CH](C=O)[CH](O)C(=O)NO; CC(C
    )C[C@@H](C=O)[C@H](O)C(=O)NO    		 3-FORMYL-2-HYDROXY-5-METHYL-HEXANOIC ACID HYDROXYAMIDE
    23388 HLF
    CHEMBL5200807    		 1 C8 H10 N2 O2 InChI=1S/C8H10N2O2/c1-2-3
    -5-10-6-4-9-7(10)8(11)12/
    h2,4,6H,1,3,5H2,(H,11,12);
    CCCXBVCIZGOYTQ-UHFFFAOYSA-N    		 OC(=O)c1nccn1CCC=C; C=CCCn1ccnc1C(=O)O 1-but-3-enylimidazole-2-carboxylic acid
    23389 HLG
    CHEMBL176800
    ZINC000001532698    		 1 C9 H21 N3 O InChI=1S/C9H21N3O/c1-9(13
    )12-8-4-7-11-6-3-2-5-10/h
    11H,2-8,10H2,1H3,(H,12,13
    );
    MQTAVJHICJWXBR-UHFFFAOYSA-N    		 CC(=O)NCCCNCCCCN; CC(NCCCNCCCCN)=O N-{3-[(4-aminobutyl)amino]propyl}acetamide
    23390 HLH
    CHEMBL527817
    ZINC000048307275    		 1 C16 H21 N O InChI=1S/C16H21NO/c1-2-3-
    4-5-6-9-13-12-16(18)14-10
    -7-8-11-15(14)17-13/h7-8,
    10-12H,2-6,9H2,1H3,(H,17,
    18);
    UYRHHBXYXSYGHA-UHFFFAOYSA-N    		 CCCCCCCC1=CC(=O)c2ccccc2N1 2-heptyl-1~{H}-quinolin-4-one
    23391 HLI
    CHEMBL2046916
    ZINC000084654997    		 1 C20 H19 Cl N5 O5 P InChI=1S/C20H19ClN5O5P/c1
    -22-20-24-17-16(19(27)25-
    20)26(10-11-31-14-6-4-13(
    21)5-7-14)18(23-17)12-2-8
    -15(9-3-12)32(28,29)30/h2
    -9H,10-11H2,1H3,(H2,28,29
    ,30)(H2,22,24,25,27);
    MCYZBWKMUOPJOU-UHFFFAOYSA-N    		 CNC1=Nc2c(n(c(n2)c3ccc(cc3)P(=O)(O)O)CCO
    c4ccc(cc4)Cl)C(=O)N1; CNC1=Nc2nc(n(CCOc3
    ccc(Cl)cc3)c2C(=O)N1)c4ccc(cc4)[P](O)(O)
    =O; O=P(O)(O)c1ccc(cc1)c3nc2N=C(NC(=O)c2
    n3CCOc4ccc(Cl)cc4)NC    		 (4-{7-[2-(4-chlorophenoxy)ethyl]-2-(methylamino)-6-oxo-6,7-dihydro-1H-purin-8-yl}phenyl)phosphonic acid
    23392 HLJ 2 C25 H22 Cl2 F N5 O InChI=1S/C25H22Cl2FN5O/c1
    -15-20(4-6-23(28)31-15)18
    -9-17(14-33-8-7-32(2)25(3
    3)29)10-19(12-18)24(34)30
    -13-16-3-5-21(26)22(27)11
    -16/h3-12,29H,13-14H2,1-2
    H3,(H,30,34)/b29-25+;
    ZPVQIJIWGMKMQN-XLVZBRSZSA-N    		 Cc1c(ccc(n1)F)c2cc(cc(c2)C(=O)NCc3ccc(c(
    c3)Cl)Cl)CN4C=CN(C4=N)C; CN1C=CN(Cc2cc(c
    c(c2)c3ccc(F)nc3C)C(=O)NCc4ccc(Cl)c(Cl)c
    4)C1=N; [H]/N=C/1\N(C=CN1Cc2cc(cc(c2)C(=
    O)NCc3ccc(c(c3)Cl)Cl)c4ccc(nc4C)F)C; N(C
    c1cc(c(cc1)Cl)Cl)C(=O)c4cc(c2c(C)nc(cc2)
    F)cc(CN3\C(=N)N(C)C=C3)c4    		 N-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methylpyridin-3-yl)-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}benzamide
    23393 HLK 2 C13 H11 F4 N3 InChI=1S/C13H11F4N3/c14-9
    -3-1-8(2-4-9)7-19-10-5-11
    (13(15,16)17)20-12(18)6-1
    0/h1-6H,7H2,(H3,18,19,20);
    NVURBNAAKDVJHE-UHFFFAOYSA-N    		 c1cc(ccc1CNc2cc(nc(c2)N)C(F)(F)F)F; Nc1c
    c(NCc2ccc(F)cc2)cc(n1)C(F)(F)F    		 ~{N}4-[(4-fluorophenyl)methyl]-6-(trifluoromethyl)pyridine-2,4-diamine
    23394 HLL
    CHEMBL5186837    		 1 C8 H9 N5 O2 InChI=1S/C8H9N5O2/c14-8(1
    5)7-9-1-3-12(7)5-6-13-4-2
    -10-11-13/h1-4H,5-6H2,(H,
    14,15);
    BICABFBIPKZSEC-UHFFFAOYSA-N    		 c1cn(c(n1)C(=O)O)CCn2ccnn2; OC(=O)c1nccn
    1CCn2ccnn2    		 1-[2-(1,2,3-triazol-1-yl)ethyl]imidazole-2-carboxylic acid
    23395 HLM 2 C19 H21 Cl N4 O InChI=1S/C19H21ClN4O/c1-1
    3(15-5-3-7-17(20)11-15)24
    -18(25)16-6-2-4-14(10-16)
    12-23-19-21-8-9-22-19/h2-
    7,10-11,13H,8-9,12H2,1H3,
    (H,24,25)(H2,21,22,23)/t1
    3-/m0/s1;
    ZHGJIKXLESXIHK-ZDUSSCGKSA-N    		 c2(cc(C(=O)NC(C)c1cccc(c1)Cl)ccc2)CNC3=N
    CCN3; C[CH](NC(=O)c1cccc(CNC2=NCCN2)c1)c
    3cccc(Cl)c3; C[C@@H](c1cccc(c1)Cl)NC(=O)
    c2cccc(c2)CNC3=NCCN3; C[C@H](NC(=O)c1ccc
    c(CNC2=NCCN2)c1)c3cccc(Cl)c3; CC(c1cccc(
    c1)Cl)NC(=O)c2cccc(c2)CNC3=NCCN3    		 N-[(1S)-1-(3-chlorophenyl)ethyl]-3-{[(4,5-dihydro-1H-imidazol-2-yl)amino]methyl}benzamide
    23396 HLN
    ZINC000098208994    		 3 C16 H21 O3 P InChI=1S/C16H21O3P/c1-2-3
    -4-7-12-20(17,18)19-16-11
    -10-14-8-5-6-9-15(14)13-1
    6/h5-6,8-11,13H,2-4,7,12H
    2,1H3,(H,17,18);
    UBECMGZHZQOIIW-UHFFFAOYSA-N    		 CCCCCCP(=O)(O)Oc1ccc2ccccc2c1; CCCCCC[P]
    (O)(=O)Oc1ccc2ccccc2c1; O=P(O)(Oc2ccc1c(
    cccc1)c2)CCCCCC    		 hexyl(naphthalen-2-yloxy)phosphinic acid
    23397 HLO
    CHEMBL1233344    		 7 C15 H17 N5 O4 InChI=1S/C15H15N5O4/c16-1
    5(21)13-2-4-19(5-3-13)10-
    24-11-20-6-1-12(8-17-22)7
    -14(20)9-18-23/h1-9H,10-1
    1H2,(H2-,16,21,22,23)/p+2;
    SODKCPHRJDOHMI-UHFFFAOYSA-P    		 c1c[n+](ccc1C(=O)N)COC[n+]2ccc(cc2\C=N\O
    )\C=N\O; c1c[n+](ccc1C(=O)N)COC[n+]2ccc(
    cc2C=NO)C=NO; NC(=O)c1cc[n+](COC[n+]2ccc
    (C=NO)cc2C=NO)cc1; NC(=O)c1cc[n+](COC[n+
    ]2ccc(\C=N\O)cc2\C=N\O)cc1; O=C(N)c1cc[n
    +](cc1)COC[n+]2ccc(cc2\C=N\O)\C=N\O    		 1-[({2,4-BIS[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]-4-CARBAMOYLPYRIDINIUM
    23398 HLP
    CHEMBL5198324
    ZINC000034925786    		 2 C9 H8 N2 O3 InChI=1S/C9H8N2O3/c12-9(1
    3)8-2-1-7(14-8)5-11-4-3-1
    0-6-11/h1-4,6H,5H2,(H,12,
    13);
    NNJVURHBCVIUHK-UHFFFAOYSA-N    		 c1cc(oc1Cn2ccnc2)C(=O)O; OC(=O)c1oc(Cn2c
    cnc2)cc1; n1(cncc1)Cc2ccc(C(=O)O)o2    		 5-[(1H-imidazol-1-yl)methyl]furan-2-carboxylic acid
    23399 HLQ
    CHEMBL5079116    		 1 C15 H15 F4 N3 InChI=1S/C15H15F4N3/c16-1
    1-5-3-10(4-6-11)2-1-7-21-
    12-8-13(15(17,18)19)22-14
    (20)9-12/h3-6,8-9H,1-2,7H
    2,(H3,20,21,22);
    AUZFKJZRALGBMB-UHFFFAOYSA-N    		 Nc1cc(NCCCc2ccc(F)cc2)cc(n1)C(F)(F)F; c1
    cc(ccc1CCCNc2cc(nc(c2)N)C(F)(F)F)F    		 ~{N}4-[3-(4-fluorophenyl)propyl]-6-(trifluoromethyl)pyridine-2,4-diamine
    23400 HLR
    ZINC000000161908    		 11 C7 H6 N2 O InChI=1S/C7H6N2O/c8-7-5-3
    -1-2-4-6(5)10-9-7/h1-4H,(
    H2,8,9);
    NLMVYUBGWZWUGB-UHFFFAOYSA-N    		 Nc1noc2ccccc12; n2oc1ccccc1c2N; c1ccc2c(
    c1)c(no2)N    		 1,2-benzoxazol-3-amine
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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