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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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    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    27001
    HA1
    CHEMBL236708
    DB04260
    ZINC000003799963    		 1 C10 H14 F2 N5 O4 P InChI=1S/C10H14F2N5O4P/c1
    1-10(12,22(19,20)21)3-1-2
    -4-17-5-14-6-7(17)15-9(13
    )16-8(6)18/h5H,1-4H2,(H2,
    19,20,21)(H3,13,15,16,18);
    JANQQPWTLXUSCD-UHFFFAOYSA-N    		 c1nc2c(n1CCCCC(F)(F)P(=O)(O)O)N=C(NC2=O)
    N; NC1=Nc2n(CCCCC(F)(F)[P](O)(O)=O)cnc2C
    (=O)N1; FC(F)(P(=O)(O)O)CCCCn1c2N=C(NC(=
    O)c2nc1)N    		 9-(5,5-DIFLUORO-5-PHOSPHONOPENTYL)GUANINE
    27002
    HA2
    CHEMBL514699
    ZINC000016052617    		 1 C22 H28 N2 O5 InChI=1S/C22H28N2O5/c23-1
    9(15-24(28)21(25)8-4-5-9-
    22(26)27)14-17-10-12-20(1
    3-11-17)29-16-18-6-2-1-3-
    7-18/h1-3,6-7,10-13,19,28
    H,4-5,8-9,14-16,23H2,(H,2
    6,27)/t19-/m0/s1;
    YOYHDDAKAGRLRC-IBGZPJMESA-N    		 c1ccc(cc1)COc2ccc(cc2)CC(CN(C(=O)CCCCC(=
    O)O)O)N; N[C@H](CN(O)C(=O)CCCCC(O)=O)Cc1
    ccc(OCc2ccccc2)cc1; O=C(O)CCCCC(=O)N(O)C
    C(N)Cc2ccc(OCc1ccccc1)cc2; c1ccc(cc1)COc
    2ccc(cc2)C[C@@H](CN(C(=O)CCCCC(=O)O)O)N;
    N[CH](CN(O)C(=O)CCCCC(O)=O)Cc1ccc(OCc2c
    cccc2)cc1    		 6-[{(2S)-2-AMINO-3-[4-(BENZYLOXY)PHENYL]PROPYL}(HYDROXY)AMINO]-6-OXOHEXANOIC ACID)
    27003
    HA3
    DB07879
    ZINC000016052633    		 5 C18 H16 N4 O3 S InChI=1S/C18H16N4O3S/c23-
    17(20-25)14-6-7-15(26-14)
    18(24)21-8-9-22-13(10-19-
    16(22)11-21)12-4-2-1-3-5-
    12/h1-7,10,25H,8-9,11H2,(
    H,20,23);
    SMSIXMLQOONOQQ-UHFFFAOYSA-N    		 c1ccc(cc1)c2cnc3n2CCN(C3)C(=O)c4ccc(s4)C
    (=O)NO; ONC(=O)c1sc(cc1)C(=O)N2CCn3c(C2)
    ncc3c4ccccc4; O=C(c1sc(C(=O)NO)cc1)N4Cc3
    ncc(c2ccccc2)n3CC4    		 N-hydroxy-5-[(3-phenyl-5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)carbonyl]thiophene-2-carboxamide
    27004
    HA4    		 1 C18 H34 O2 InChI=1S/C18H34O2/c19-18(
    20)16-17-14-12-10-8-6-4-2
    -1-3-5-7-9-11-13-15-17/h1
    7H,1-16H2,(H,19,20);
    IFTPBTVIWNNVAJ-UHFFFAOYSA-N    		 C1CCCCCCCC(CCCCCCC1)CC(=O)O; OC(=O)CC1CC
    CCCCCCCCCCCCC1    		 2-cyclohexadecylethanoic acid;
    2-cyclohexadecylacetic acid
    27005
    HA5
    CHEMBL2092841    		 2 C7 H8 N2 O4 InChI=1S/C7H8N2O4/c10-6-3
    -1-4(7(11)12)8-2-5(3)13-9
    -6/h4,8H,1-2H2,(H,9,10)(H
    ,11,12)/t4-/m1/s1;
    QOFAMUTZWHXYLI-SCSAIBSYSA-N    		 C1c2c(onc2O)CNC1C(=O)O; C1c2c(onc2O)CN[C
    @H]1C(=O)O; OC(=O)[CH]1Cc2c(O)noc2CN1; O
    C(=O)[C@H]1Cc2c(O)noc2CN1    		 (5R)-3-hydroxy-4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridine-5-carboxylic acid
    27006
    HA6
    CHEMBL3770916
    ZINC000263620756    		 1 C10 H7 N5 O2 InChI=1S/C10H7N5O2/c16-9-
    7-1-2-11-5-8(7)14-10(15-9
    )17-6-3-12-13-4-6/h1-5H,(
    H,12,13)(H,14,15,16);
    MOMKPBKMLHPDGF-UHFFFAOYSA-N    		 O=C1NC(=Nc2cnccc12)Oc3c[nH]nc3; c1cncc2c
    1C(=O)NC(=N2)Oc3c[nH]nc3    		 2-(1H-pyrazol-4-yloxy)-3H-pyrido[3,4-d]pyrimidin-4-one
    27007
    HA7
    CHEMBL154535    		 3 C7 H8 N2 O4 InChI=1S/C7H8N2O4/c10-6-3
    -1-2-8-4(7(11)12)5(3)13-9
    -6/h4,8H,1-2H2,(H,9,10)(H
    ,11,12)/t4-/m0/s1;
    YRSIGIYXZNQZCI-BYPYZUCNSA-N    		 OC(=O)[C@H]1NCCc2c(O)noc12; C1CN[C@@H](c
    2c1c(no2)O)C(=O)O; C1CNC(c2c1c(no2)O)C(=
    O)O; OC(=O)[CH]1NCCc2c(O)noc12    		 (7S)-3-hydroxy-4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridine-7-carboxylic acid
    27008
    HA8
    ZINC000103544388    		 1 C9 H9 N5 InChI=1S/C9H9N5/c1-2-3-4-
    10-8-7-9(12-5-11-7)14-6-1
    3-8/h2,4-6H,1,3H2,(H,11,1
    2,13,14)/b10-4+;
    FOLHQMCIMSOVSL-ONNFQVAWSA-N    		 C=CCC=Nc1ncnc2nc[nH]c12; n1c(\N=C\C\C=C)
    c2c(nc1)ncn2; C=CC\C=N\c1c2c(nc[nH]2)ncn
    1; C=CCC=Nc1c2c(nc[nH]2)ncn1    		 N6-(buta-2,3-dienyl)adenine
    27009
    HAA
    CHEMBL1284
    DB01702    		 0 C8 H8 O4 InChI=1/C8H8O4/c9-6-2-1-5
    (3-7(6)10)4-8(11)12/h1-3,
    9-10H,4H2,(H,11,12)/f/h11
    H;
    CFFZDZCDUFSOFZ-WXRBYKJCCU    		 c1cc(c(cc1CC(=O)O)O)O; OC(=O)Cc1ccc(O)c(
    O)c1; O=C(O)Cc1cc(O)c(O)cc1    		 2-(3,4-DIHYDROXYPHENYL)ACETIC ACID
    27010
    HAB
    DB07880
    ZINC000003861151    		 2 C13 H10 N2 O3 InChI=1S/C13H10N2O3/c16-1
    0-7-5-9(6-8-10)14-15-12-4
    -2-1-3-11(12)13(17)18/h1-
    8,16H,(H,17,18)/b15-14+;
    DWQOTEPNRWVUDA-CCEZHUSRSA-N    		 c1ccc(c(c1)C(=O)O)/N=N/c2ccc(cc2)O; Oc1c
    cc(cc1)N=Nc2ccccc2C(O)=O; O=C(O)c2ccccc2
    /N=N/c1ccc(O)cc1; c1ccc(c(c1)C(=O)O)N=Nc
    2ccc(cc2)O    		 2-((4'-HYDROXYPHENYL)-AZO)BENZOIC ACID
    27011
    HAC
    CHEMBL383208
    DB02884    		 0 C9 H17 N O2 InChI=1/C9H17NO2/c10-8(9(
    11)12)6-7-4-2-1-3-5-7/h7-
    8H,1-6,10H2,(H,11,12)/t8-
    /m0/s1/f/h11H;
    ORQXBVXKBGUSBA-KMJKUPBBDZ    		 O=C(O)C(N)CC1CCCCC1; C1CCC(CC1)CC(C(=O)O
    )N; N[CH](CC1CCCCC1)C(O)=O; C1CCC(CC1)C[
    C@@H](C(=O)O)N; N[C@@H](CC1CCCCC1)C(O)=O    		 BETA-CYCLOHEXYL-ALANINE
    27012
    HAD
    DB02954    		 0 C3 H5 N O5 InChI=1S/C3H5NO5/c5-2(6)1
    -4(9)3(7)8/h9H,1H2,(H,5,6
    )(H,7,8);
    LJSQPIOQKDFEKE-UHFFFAOYSA-N    		 C(C(=O)O)N(C(=O)O)O; ON(CC(O)=O)C(O)=O;
    O=C(O)N(O)CC(=O)O    		 (CARBOXYHYDROXYAMINO)ETHANOIC ACID
    27013
    HAE
    CHEMBL734
    DB00551
    ZINC000004658603    		 4 C2 H5 N O2 InChI=1S/C2H5NO2/c1-2(4)3
    -5/h5H,1H3,(H,3,4);
    RRUDCFGSUDOHDG-UHFFFAOYSA-N    		 O=C(NO)C; CC(=O)NO ACETOHYDROXAMIC ACID
    27014
    HAF    		 1 C24 H33 N5 O3 InChI=1S/C24H33N5O3/c1-24
    (2,3)32-23(31)29-14-19-20
    (15-29)26-22(28(5)21(19)3
    0)25-18-11-17(12-27(4)13-
    18)16-9-7-6-8-10-16/h6-10
    ,17-18H,11-15H2,1-5H3,(H,
    25,26)/t17-,18+/m0/s1;
    WGOOEWVIQMHMCB-ZWKOTPCHSA-N    		 CC(C)(C)OC(=O)N1CC2=C(C1)N=C(N(C2=O)C)NC
    3CC(CN(C3)C)c4ccccc4; CN1C[CH](C[CH](C1)
    c2ccccc2)NC3=NC4=C(CN(C4)C(=O)OC(C)(C)C)
    C(=O)N3C; CN1C[C@@H](C[C@@H](C1)c2ccccc2
    )NC3=NC4=C(CN(C4)C(=O)OC(C)(C)C)C(=O)N3C
    ; CC(C)(C)OC(=O)N1CC2=C(C1)N=C(N(C2=O)C)
    N[C@@H]3C[C@@H](CN(C3)C)c4ccccc4    		 tert-butyl 3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]-4-oxidanylidene-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
    27015
    HAG
    DB04521
    ZINC000031976570    		 1 C19 H33 N3 O8 S InChI=1S/C19H33N3O8S/c1-2
    -3-4-5-13-14(8-17(26)30-1
    3)31-10-12(18(27)21-9-16(
    24)25)22-15(23)7-6-11(20)
    19(28)29/h11-14,17,26H,2-
    10,20H2,1H3,(H,21,27)(H,2
    2,23)(H,24,25)(H,28,29)/t
    11-,12-,13+,14-,17+/m0/s1;
    ICRIFHIWWXQBPY-JEJJNBGPSA-N    		 CCCCCC1C(CC(O1)O)SCC(C(=O)NCC(=O)O)NC(=O
    )CCC(C(=O)O)N; CCCCC[C@@H]1[C@H](C[C@@H]
    (O1)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@
    @H](C(=O)O)N; O=C(O)C(N)CCC(=O)NC(C(=O)N
    CC(=O)O)CSC1C(OC(O)C1)CCCCC; CCCCC[C@H]1
    O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](
    N)C(O)=O)C(=O)NCC(O)=O; CCCCC[CH]1O[CH](
    O)C[CH]1SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=
    O)NCC(O)=O    		 4-S-GLUTATHIONYL-5-PENTYL-TETRAHYDRO-FURAN-2-OL;
    GSHNA
    27016
    HAH
    ZINC000035924078    		 1 C13 H17 N O4 InChI=1S/C13H17NO4/c15-10
    -4-2-1-3-8(10)7-14-9-5-6-
    11(16)13(18)12(9)17/h1-6,
    9,11-18H,7H2/t9-,11-,12+,
    13+/m1/s1;
    IXUCFEUMPUFAGK-XEZLXBQYSA-N    		 O[CH]1C=C[CH](NCc2ccccc2O)[CH](O)[CH]1O;
    c1ccc(c(c1)CN[C@@H]2C=C[C@H]([C@@H]([C@
    H]2O)O)O)O; O[C@@H]1C=C[C@@H](NCc2ccccc2
    O)[C@H](O)[C@H]1O; c1ccc(c(c1)CNC2C=CC(C
    (C2O)O)O)O; OC2C(NCc1ccccc1O)C=CC(O)C2O    		 (1S,2S,3R,6R)-6-[(2-hydroxybenzyl)amino]cyclohex-4-ene-1,2,3-triol
    27017
    HAI
    DB02995    		 0 C6 H14 N InChI=1S/C6H13N/c7-6-4-2-
    1-3-5-6/h6H,1-5,7H2/p+1;
    PAFZNILMFXTMIY-UHFFFAOYSA-O    		 C1CCC(CC1)[NH3+]; [NH3+]C1CCCCC1 CYCLOHEXYLAMMONIUM ION
    27018
    HAJ
    CHEMBL3309990
    ZINC000068250015    		 1 C17 H12 F N5 O2 InChI=1S/C17H12FN5O2/c18-
    10-2-1-3-11-15(10)16-21-1
    7(19)22-23(16)14(20-11)7-
    9-4-5-12-13(6-9)25-8-24-1
    2/h1-6H,7-8H2,(H2,19,22);
    OWLAKERMHYDWTB-UHFFFAOYSA-N    		 Nc1nn2c(Cc3ccc4OCOc4c3)nc5cccc(F)c5c2n1;
    c1cc2c(c(c1)F)c3nc(nn3c(n2)Cc4ccc5c(c4)
    OCO5)N; Fc1cccc2nc(n3nc(nc3c12)N)Cc4ccc5
    OCOc5c4    		 5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro[1,2,4]triazolo[1,5-c]quinazolin-2-amine
    27019
    HAK
    CHEMBL4470835    		 1 C27 H20 N8 O InChI=1S/C27H20N8O/c1-35-
    9-5-17-2-3-18(10-25(17)35
    )22-11-19(12-23-26(22)32-
    8-7-31-23)33-24-15-28-6-4
    -21(24)27(36)34-20-13-29-
    16-30-14-20/h2-16,33H,1H3
    ,(H,34,36);
    VODZTUQHGMHXRJ-UHFFFAOYSA-N    		 Cn1ccc2c1cc(cc2)c3cc(cc4c3nccn4)Nc5cnccc
    5C(=O)Nc6cncnc6; Cn1ccc2ccc(cc12)c3cc(Nc
    4cnccc4C(=O)Nc5cncnc5)cc6nccnc36    		 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-pyrimidin-5-yl-pyridine-4-carboxamide
    27020
    HAL
    DB07881
    ZINC000015682442    		 10 C23 H29 N2 O7 P InChI=1S/C23H29N2O7P/c26-
    20(12-7-13-23(28)29)25-22
    (16-19-10-5-2-6-11-19)33(
    30,31)32-17-21(27)24-15-1
    4-18-8-3-1-4-9-18/h1-6,8-
    11,22H,7,12-17H2,(H,24,27
    )(H,25,26)(H,28,29)(H,30,
    31)/t22-/m0/s1;
    DKQZZKSBRCTCQU-QFIPXVFZSA-N    		 c1ccc(cc1)CCNC(=O)CO[P@@](=O)([C@@H](Cc2
    ccccc2)NC(=O)CCCC(=O)O)O; c1ccc(cc1)CCNC
    (=O)COP(=O)(C(Cc2ccccc2)NC(=O)CCCC(=O)O)
    O; OC(=O)CCCC(=O)N[CH](Cc1ccccc1)[P](O)(
    =O)OCC(=O)NCCc2ccccc2; OC(=O)CCCC(=O)N[C
    @H](Cc1ccccc1)[P@](O)(=O)OCC(=O)NCCc2ccc
    cc2; O=C(O)CCCC(=O)NC(P(=O)(O)OCC(=O)NCC
    c1ccccc1)Cc2ccccc2    		 N-{[2-({[1-(4-CARBOXYBUTANOYL)AMINO]-2-PHENYLETHYL}-HYDROXYPHOSPHINYL)OXY]ACETYL}-2-PHENYLETHYLAMINE
    27021
    HAM
    DB04201
    ZINC000031976542    		 10 C16 H21 N8 O8 P InChI=1S/C16H21N8O8P/c17-
    8(1-7-2-19-4-20-7)16(27)3
    2-33(28,29)30-3-9-11(25)1
    2(26)15(31-9)24-6-23-10-1
    3(18)21-5-22-14(10)24/h2,
    4-6,8-9,11-12,15,25-26H,1
    ,3,17H2,(H,19,20)(H,28,29
    )(H2,18,21,22)/t8-,9+,11+
    ,12+,15+/m0/s1;
    XTFBSLZFYLGYAT-OPYVMVOTSA-N    		 c1c(nc[nH]1)C[C@@H](C(=O)O[P@](=O)([O-])
    OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3n
    cnc4N)O)O)[NH3+]; c1c(nc[nH]1)CC(C(=O)OP
    (=O)([O-])OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)
    O)[NH3+]; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[
    P]([O-])(=O)OC(=O)[CH]([NH3+])Cc4c[nH]cn
    4)[CH](O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3
    O[C@H](CO[P]([O-])(=O)OC(=O)[C@@H]([NH3+
    ])Cc4c[nH]cn4)[C@@H](O)[C@H]3O; [O-]P(=O
    )(OC(=O)C([NH3+])Cc1ncnc1)OCC4OC(n3cnc2c
    (ncnc23)N)C(O)C4O    		 HISTIDYL-ADENOSINE MONOPHOSPHATE
    27022
    HAN
    ZINC000016051672    		 14 C14 H19 N3 O2 InChI=1S/C14H19N3O2/c1-9-
    7-11-12(8-10(9)2)17(14(15
    )16-11)6-4-3-5-13(18)19/h
    7-8H,3-6H2,1-2H3,(H2,15,1
    6)(H,18,19);
    ONFQTORHROMJSV-UHFFFAOYSA-N    		 Cc1cc2nc(N)n(CCCCC(O)=O)c2cc1C; O=C(O)CC
    CCn1c2cc(c(cc2nc1N)C)C; Cc1cc2c(cc1C)n(c
    (n2)N)CCCCC(=O)O    		 2-AMINO-5,6-DIMETHYL-BENZIMIDAZOLE-1-PENTANOIC ACID
    27023
    HAO
    ZINC000058632278    		 0 C10 H11 N3 O5 InChI=1S/C10H11N3O5/c1-18
    -7-3-2-5(12-9(15)10(16)17
    )4-6(7)8(14)13-11/h2-4H,1
    1H2,1H3,(H,12,15)(H,13,14
    )(H,16,17);
    GRLLMVZTTMERGI-UHFFFAOYSA-N    		 COc1ccc(cc1C(=O)NN)NC(=O)C(=O)O; COc1ccc
    (NC(=O)C(O)=O)cc1C(=O)NN; O=C(O)C(=O)Nc1
    ccc(OC)c(C(=O)NN)c1    		 {[3-(hydrazinocarbonyl)-4-methoxyphenyl]amino}(oxo)acetic acid
    27024
    HAP
    CHEMBL11306
    DB08403    		 0 C18 H27 N3 O4 InChI=1/C18H27N3O4/c1-12(
    2)9-14(11-16(22)21-25)17(
    23)20-15(18(24)19-3)10-13
    -7-5-4-6-8-13/h4-8,12,14-
    15,25H,9-11H2,1-3H3,(H,19
    ,24)(H,20,23)(H,21,22)/t1
    4-,15+/m1/s1/f/h19-21H;
    MOPRTFSMCQNUCT-FXWMEHRXDT    		 CC(C)CC(CC(=O)NO)C(=O)NC(Cc1ccccc1)C(=O)
    NC; CNC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC(
    C)C)CC(=O)NO; O=C(NO)CC(C(=O)NC(C(=O)NC)
    Cc1ccccc1)CC(C)C; CNC(=O)[C@H](Cc1ccccc1
    )NC(=O)[C@H](CC(C)C)CC(=O)NO; CC(C)C[C@H
    ](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N
    C    		 (N-(2-HYDROXAMATEMETHYLENE-4-METHYL-PENTOYL)PHENYLALANYL)METHYL AMINE
    27025
    HAQ
    ZINC000008379856    		 0 C13 H14 N2 O3 InChI=1S/C13H14N2O3/c14-9
    -5-4-7-2-1-3-8-6-10(13(17
    )18)15(11(7)8)12(9)16/h1-
    3,9-10H,4-6,14H2,(H,17,18
    )/t9-,10-/m0/s1;
    KCYCGNHQFGTGSS-UWVGGRQHSA-N    		 c1cc2c3c(c1)C[C@H](N3C(=O)[C@H](CC2)N)C(
    =O)O; N[C@H]1CCc2cccc3C[C@H](N(C1=O)c23)
    C(O)=O; c1cc2c3c(c1)CC(N3C(=O)C(CC2)N)C(
    =O)O; N[CH]1CCc2cccc3C[CH](N(C1=O)c23)C(
    O)=O; O=C(O)C2N3c1c(cccc1C2)CCC(N)C3=O    		 5-AMINO-4-OXO-1,2,4,5,6,7-HEXAHYDRO-AZEPINO[3,2,1-HI]INDOLE-2-CARBOXYLIC ACID
    27026
    HAR
    CHEMBL260629
    DB03144
    ZINC000004096974    		 34 C6 H14 N4 O3 InChI=1S/C6H14N4O3/c7-4(5
    (11)12)2-1-3-9-6(8)10-13/
    h4,13H,1-3,7H2,(H,11,12)(
    H3,8,9,10)/t4-/m0/s1;
    FQWRAVYMZULPNK-BYPYZUCNSA-N    		 C(CC(C(=O)O)N)CNC(=N)NO; N[C@@H](CCCNC(=
    N)NO)C(O)=O; N[CH](CCCNC(=N)NO)C(O)=O; C
    (C[C@@H](C(=O)O)N)CNC(=N)NO; O=C(O)C(N)C
    CCNC(=[N@H])NO    		 N-OMEGA-HYDROXY-L-ARGININE
    27027
    HAS    		 75 C54 H64 Fe N4 O6 InChI=1S/C54H66N4O6.Fe/c1
    -10-39-36(7)44-29-50-54(5
    1(60)22-14-21-35(6)20-13-
    19-34(5)18-12-17-33(4)16-
    11-15-32(2)3)38(9)45(57-5
    0)28-49-42(31-59)41(24-26
    -53(63)64)48(58-49)30-47-
    40(23-25-52(61)62)37(8)43
    (56-47)27-46(39)55-44;/h1
    0,15,17,19,21,27-31,51,60
    H,1,11-14,16,18,20,22-26H
    2,2-9H3,(H4,55,56,57,58,5
    9,61,62,63,64);/q;+2/p-2/
    b33-17+,34-19+,35-21+,43-
    27-,44-29-,45-28-,46-27-,
    47-30-,48-30-,49-28-,50-2
    9-;/t51-;/m0./s1;
    PDYODZVCODUKFH-ZOMLSHGTSA-L    		 CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[
    C@H](O)C1=C(C)C2=NC1=Cc3n4[Fe][N@]5C(=Cc
    4c(C=C)c3C)C(=C(CCC(O)=O)C5=CC6=NC(=C2)C
    (=C6CCC(O)=O)C=O)C; Cc1c2n3c(c1C=C)C=C4C
    (=C(C5=CC6=[N]7[Fe]3(N45)[N]8=C(C=C7C(=C
    6CCC(=O)O)C=O)C(=C(C8=C2)C(CCC=C(C)CCC=C
    (C)CCC=C(C)CCC=C(C)C)O)C)CCC(=O)O)C; Cc1
    c2n3c(c1C=C)C=C4C(=C(C5=CC6=[N]7[Fe]3(N4
    5)[N]8=C(C=C7C(=C6CCC(=O)O)C=O)C(=C(C8=C
    2)[C@H](CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)
    /CCC=C(C)C)O)C)CCC(=O)O)C; CC(C)=CCCC(C)
    =CCCC(C)=CCCC(C)=CCC[CH](O)C1=C(C)C2=NC1
    =Cc3n4[Fe][N]5C(=Cc4c(C=C)c3C)C(=C(CCC(O
    )=O)C5=CC6=NC(=C2)C(=C6CCC(O)=O)C=O)C    		 HEME-AS
    27028
    HAT    		 1 C28 H27 N7 O InChI=1S/C28H27N7O/c1-34-
    11-7-20(17-34)33-28(36)22
    -5-8-29-16-25(22)32-21-14
    -23(27-24(15-21)30-9-10-3
    1-27)19-4-3-18-6-12-35(2)
    26(18)13-19/h3-6,8-10,12-
    16,20,32H,7,11,17H2,1-2H3
    ,(H,33,36)/t20-/m0/s1;
    JQYNBBAXGSXALE-FQEVSTJZSA-N    		 CN1CC[C@@H](C1)NC(=O)c2ccncc2Nc3cc4nccnc
    4c(c3)c5ccc6ccn(C)c6c5; Cn1ccc2c1cc(cc2)
    c3cc(cc4c3nccn4)Nc5cnccc5C(=O)NC6CCN(C6)
    C; CN1CC[CH](C1)NC(=O)c2ccncc2Nc3cc4nccn
    c4c(c3)c5ccc6ccn(C)c6c5; Cn1ccc2c1cc(cc2
    )c3cc(cc4c3nccn4)Nc5cnccc5C(=O)N[C@H]6CC
    N(C6)C    		 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-[(3~{S})-1-methylpyrrolidin-3-yl]pyridine-4-carboxamide
    27029
    HAU
    ZINC000006715533    		 1 C14 H19 N3 O2 InChI=1S/C14H19N3O2/c1-10
    -3-4-13(15-9-10)16-14(19)
    12-5-7-17(8-6-12)11(2)18/
    h3-4,9,12H,5-8H2,1-2H3,(H
    ,15,16,19);
    LDNVJBRMIHEEJK-UHFFFAOYSA-N    		 O=C(N2CCC(C(=O)Nc1ncc(cc1)C)CC2)C; Cc1cc
    c(nc1)NC(=O)C2CCN(CC2)C(=O)C; CC(=O)N1CC
    C(CC1)C(=O)Nc2ccc(C)cn2    		 1-acetyl-N-(5-methylpyridin-2-yl)piperidine-4-carboxamide
    27030
    HAV
    DB02697
    ZINC000003997609    		 2 C5 H12 N2 O2 InChI=1S/C5H12N2O2/c1-3(2
    )4(6)5(8)7-9/h3-4,9H,6H2,
    1-2H3,(H,7,8)/t4-/m1/s1;
    USSBBYRBOWZYSB-SCSAIBSYSA-N    		 CC(C)[CH](N)C(=O)NO; CC(C)[C@H](C(=O)NO)
    N; CC(C)[C@@H](N)C(=O)NO; CC(C)C(C(=O)NO
    )N; O=C(NO)C(N)C(C)C    		 HYDROXYAMINOVALINE
    27031
    HAW
    CHEMBL4553861    		 1 C28 H23 N7 O2 S InChI=1S/C28H23N7O2S/c1-3
    5-11-8-20-6-7-21(12-26(20
    )35)23-13-22(14-25-28(23)
    32-10-9-31-25)34-24-4-2-3
    -5-27(24)38(36,37)33-17-1
    9-15-29-18-30-16-19/h2-16
    ,18,33-34H,17H2,1H3;
    FHKKLQIBTXYWGR-UHFFFAOYSA-N    		 Cn1ccc2c1cc(cc2)c3cc(cc4c3nccn4)Nc5ccccc
    5S(=O)(=O)NCc6cncnc6; Cn1ccc2ccc(cc12)c3
    cc(Nc4ccccc4[S](=O)(=O)NCc5cncnc5)cc6ncc
    nc36    		 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-(pyrimidin-5-ylmethyl)benzenesulfonamide
    27032
    HAX
    ZINC000098208990    		 1 C23 H39 N8 O18 P3 InChI=1S/C23H39N8O18P3/c1
    -23(2,18(35)21(36)26-7-5-
    13(32)25-6-3-4-14(33)30-3
    7)9-46-52(43,44)49-51(41,
    42)45-8-12-17(48-50(38,39
    )40)16(34)22(47-12)31-11-
    29-15-19(24)27-10-28-20(1
    5)31/h10-12,16-18,22,34-3
    5,37H,3-9H2,1-2H3,(H,25,3
    2)(H,26,36)(H,30,33)(H,41
    ,42)(H,43,44)(H2,24,27,28
    )(H2,38,39,40)/t12-,16-,1
    7-,18+,22-/m1/s1;
    UCBQLSAQGRRAIX-GRFIIANRSA-N    		 O=C(NO)CCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=
    O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(
    O)C3OP(=O)(O)O; CC(C)(CO[P](O)(=O)O[P](O
    )(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)
    =O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)
    NCCCC(=O)NO; CC(C)(COP(=O)(O)OP(=O)(O)OC
    C1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C
    (C(=O)NCCC(=O)NCCCC(=O)NO)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)NCCCC(=O)NO)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)n
    cnc23)[C@@H](O)C(=O)NCCC(=O)NCCCC(=O)NO    		 N-HYDROXYAMIDOCARBOXYMETHYLDETHIA COENZYME *A
    27033
    HAY    		 1 C24 H26 N2 O6 S InChI=1S/C24H26N2O6S/c1-2
    4(23(28)25-29,33(2,30)31)
    13-15-26-14-12-20(16-22(2
    6)27)19-8-10-21(11-9-19)3
    2-17-18-6-4-3-5-7-18/h3-1
    2,14,16,29H,13,15,17H2,1-
    2H3,(H,25,28)/t24-/m1/s1;
    QNBNKNVSGBGVPV-XMMPIXPASA-N    		 C[C@@](CCN1C=CC(=CC1=O)c2ccc(cc2)OCc3ccc
    cc3)(C(=O)NO)S(=O)(=O)C; C[C](CCN1C=CC(=
    CC1=O)c2ccc(OCc3ccccc3)cc2)(C(=O)NO)[S](
    C)(=O)=O; C[C@@](CCN1C=CC(=CC1=O)c2ccc(O
    Cc3ccccc3)cc2)(C(=O)NO)[S](C)(=O)=O; CC(
    CCN1C=CC(=CC1=O)c2ccc(cc2)OCc3ccccc3)(C(
    =O)NO)S(=O)(=O)C; c1(ccc(cc1)OCc2ccccc2)
    C=3C=CN(CCC(C(=O)NO)(C)S(C)(=O)=O)C(C=3)
    =O    		 (2R)-4-{4-[4-(benzyloxy)phenyl]-2-oxopyridin-1(2H)-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
    27034
    HAZ
    DB07882
    ZINC000261527199    		 2 C24 H33 N3 O6 InChI=1S/C24H33N3O6/c1-23
    -12-4-14-27(32,18(23)11-1
    3-24(2)22(23)33-24)15-20(
    29)26-17-9-7-16(8-10-17)2
    5-19(28)5-3-6-21(30)31/h7
    -10,18,22H,3-6,11-15H2,1-
    2H3,(H,25,28)(H,26,29)(H,
    30,31)/t18-,22+,23+,24-,2
    7+/m1/s1;
    VFIZFTGABDUGCF-UPVHCHBVSA-N    		 CC12CCC[N+](C1CCC3(C2O3)C)(CC(=O)Nc4ccc(
    cc4)NC(=O)CCCC(=O)O)[O-]; C[C@]12CCC[N@@
    +]([C@@H]1CCC3([C@H]2O3)C)(CC(=O)Nc4ccc(
    cc4)NC(=O)CCCC(=O)O)[O-]; O=C(O)CCCC(=O)
    Nc1ccc(cc1)NC(=O)C[N+]2([O-])C3C(CCC2)(C
    4OC4(CC3)C)C; C[C]12CC[CH]3[C](C)(CCC[N+
    ]3([O-])CC(=O)Nc4ccc(NC(=O)CCCC(O)=O)cc4
    )[CH]1O2; C[C@@]12CC[C@@H]3[C@](C)(CCC[N
    @+]3([O-])CC(=O)Nc4ccc(NC(=O)CCCC(O)=O)c
    c4)[C@@H]1O2    		 4-{4-[2-(1A,7A-DIMETHYL-4-OXY-OCTAHYDRO-1-OXA-4-AZA-CYCLOPROPA[A]NAPHTHALEN-4-YL) -ACETYLAMINO]-PHENYLCARBAMOYL}-BUTYRIC ACID
    27035
    HB0
    ZINC000100309564    		 6 C7 H14 O2 InChI=1S/C7H14O2/c8-5-6-1
    -3-7(9)4-2-6/h6-9H,1-5H2/
    t6-,7-;
    VGRZISGVNOKTQU-LJGSYFOKSA-N    		 C1CC(CCC1CO)O; OC[CH]1CC[CH](O)CC1; OC[C
    @H]1CC[C@H](O)CC1; OCC1CCC(O)CC1    		 trans-4-(hydroxymethyl)cyclohexanol
    27036
    HB1    		 3 C23 H13 N3 O3 Ru InChI=1S/C17H9N3O2.C5H4.C
    O.Ru/c21-16-12-9-5-3-7-18
    -14(9)15-11(13(12)17(22)2
    0-16)8-4-1-2-6-10(8)19-15
    ;1-2-4-5-3-1;1-2;/h1-7,19
    H,(H,20,21,22);1-4H;;;
    HQDDSWVENMEGOZ-UHFFFAOYSA-N    		 c1ccc2c(c1)-c3c4c(c5c6c3[NH]2[Ru]7891([N
    ]6=CC=C5)([CH]2=[CH]7[CH]8=C9=[CH]12)C#O
    )C(=O)NC4=O; [Ru].O=C1NC(=O)c2c1c3cccnc3
    c4[nH]c5ccccc5c24.[C-]#[O+].C6=C[CH]=[C]
    =[CH]6; [Ru].O=C1NC(=O)c2c1c3cccnc3c4[nH
    ]c5ccccc5c24.[C-]#[O+].C6=C[CH]=[C@@]=[C
    H]6    		 RUTHENIUM-PYRIDOCARBAZOLE-1
    27037
    HB2
    CHEMBL1082983
    ZINC000049037645    		 4 C18 H24 N4 O InChI=1S/C18H24N4O/c1-4-5
    -10-14-21-15-16(22(14)11-
    18(2,3)23)12-8-6-7-9-13(1
    2)20-17(15)19/h6-9,23H,4-
    5,10-11H2,1-3H3,(H2,19,20
    );
    GITVQUOQRHRGQQ-UHFFFAOYSA-N    		 CCCCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O; n3c
    1ccccc1c2c(nc(n2CC(O)(C)C)CCCC)c3N; CCCC
    c1nc2c(n1CC(C)(C)O)c3ccccc3nc2N    		 1-(4-amino-2-butyl-1H-imidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol
    27038
    HB3
    ZINC000011851223    		 1 C4 H8 N4 S InChI=1S/C4H8N4S/c5-1-2-9
    -4-6-3-7-8-4/h3H,1-2,5H2,
    (H,6,7,8);
    VKHQZYSNDYRJDZ-UHFFFAOYSA-N    		 c1nc([nH]n1)SCCN; NCCSc1[nH]ncn1 2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
    27039
    HB4    		 1 C16 H15 N5 InChI=1S/C16H15N5/c17-8-1
    9-14-4-3-10-1-2-11(7-13(1
    0)14)15-12-5-6-18-16(12)2
    1-9-20-15/h1-2,5-9,14H,3-
    4H2,(H2,17,19)(H,18,20,21
    )/t14-/m0/s1;
    QXEVLNXNYUXLSG-AWEZNQCLSA-N    		 c1cc2c(cc1c3c4cc[nH]c4ncn3)C(CC2)NC=N; c
    41c(CCC1N\C=N)ccc(c3c2ccnc2ncn3)c4; N=CN
    [C@H]1CCc2ccc(cc12)c3ncnc4[nH]ccc34; c1c
    c2c(cc1c3c4cc[nH]c4ncn3)[C@H](CC2)NC=N;
    N=CN[CH]1CCc2ccc(cc12)c3ncnc4[nH]ccc34    		 N-[(1S)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]imidoformamide
    27040
    HB5    		 3 C28 H33 N5 O3 S2 InChI=1S/C28H33N5O3S2/c1-
    32-12-14-33(15-13-32)38(3
    5,36)24-10-8-21(9-11-24)2
    0-4-6-22(7-5-20)25-18-28(
    25,19-29)31-27(34)26(30)1
    7-23-3-2-16-37-23/h2-11,1
    6,19,25-26,29H,12-15,17-1
    8,30H2,1H3,(H,31,34)/b29-
    19+/t25-,26+,28+/m1/s1;
    IYHCHKSSBYIGIM-JXCXCJIVSA-N    		 CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3ccc(cc
    3)[C@H]4C[C@]4(NC(=O)[C@@H](N)Cc5sccc5)C
    =N; CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3cc
    c(cc3)[CH]4C[C]4(NC(=O)[CH](N)Cc5sccc5)C
    =N; CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3ccc(
    cc3)C4CC4(C=N)NC(=O)C(Cc5cccs5)N; [H]/N=
    C/[C@]1(C[C@@H]1c2ccc(cc2)c3ccc(cc3)S(=O
    )(=O)N4CCN(CC4)C)NC(=O)[C@H](Cc5cccs5)N    		 (2~{S})-2-azanyl-~{N}-[(1~{R},2~{R})-1-(iminomethyl)-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropyl]-3-thiophen-2-yl-propanamide
    27041
    HB6    		 1 C33 H38 N5 O11 P S2 InChI=1S/C33H38N5O11PS2/c
    1-4-48-50(42,49-5-2)22-33
    (41)36-23-10-14-25(15-11-
    23)51(43,44)37(20-31(34)3
    9)29-18-19-30(28-9-7-6-8-
    27(28)29)38(21-32(35)40)5
    2(45,46)26-16-12-24(47-3)
    13-17-26/h6-19H,4-5,20-22
    H2,1-3H3,(H2,34,39)(H2,35
    ,40)(H,36,41);
    NQQGETZCYZQFPL-UHFFFAOYSA-N    		 CCO[P](=O)(CC(=O)Nc1ccc(cc1)[S](=O)(=O)N
    (CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(=O)c3cc
    c(OC)cc3)c4ccccc24)OCC; CCOP(=O)(CC(=O)N
    c1ccc(cc1)S(=O)(=O)N(CC(=O)N)c2ccc(c3c2c
    ccc3)N(CC(=O)N)S(=O)(=O)c4ccc(cc4)OC)OCC    		 2-[[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]-[4-(2-diethoxyphosphorylethanoylamino)phenyl]sulfonyl-amino]ethanamide
    27042
    HB7
    CHEMBL4170198    		 6 C26 H28 N4 O4 InChI=1S/C26H28N4O4/c1-29
    (2)23-14-12-22(13-15-23)2
    6(33)30(17-20-8-10-21(11-
    9-20)25(32)28-34)18-24(31
    )27-16-19-6-4-3-5-7-19/h3
    -15,34H,16-18H2,1-2H3,(H,
    27,31)(H,28,32);
    WWCLIIDYSGNTQD-UHFFFAOYSA-N    		 c1c(ccc(c1)N(C)C)C(=O)N(Cc2ccc(C(NO)=O)c
    c2)CC(=O)NCc3ccccc3; CN(C)c1ccc(cc1)C(=O
    )N(Cc2ccc(cc2)C(=O)NO)CC(=O)NCc3ccccc3;
    CN(C)c1ccc(cc1)C(=O)N(CC(=O)NCc2ccccc2)C
    c3ccc(cc3)C(=O)NO    		 N-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)-N-{[4-(hydroxycarbamoyl)phenyl]methyl}benzamide
    27043
    HB8    		 2 C13 H17 B N O5 S InChI=1S/C13H17BNO5S/c1-1
    3(2,3)20-12(16)15-9-6-4-5
    -8-7-10(14(17,18)19)21-11
    (8)9/h4-7,17-19H,1-3H3,(H
    ,15,16)/q-1;
    WAKYUFAFDTZJQR-UHFFFAOYSA-N    		 CC(C)(C)OC(=O)Nc1cccc2cc(sc12)[B-](O)(O)
    O; [B-](c1cc2cccc(c2s1)NC(=O)OC(C)(C)C)(
    O)(O)O    		 [7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide
    27044
    HB9
    CHEMBL4092372    		 1 C29 H23 F2 N3 O4 S InChI=1S/C29H23F2N3O4S/c3
    0-22-14-23(31)25(34-29(38
    )26-2-1-11-39-26)15-24(22
    )33-19-7-8-20-17(12-19)5-
    3-16-4-6-18(13-21(16)27(2
    0)36)28(37)32-9-10-35/h1-
    2,4,6-8,11-15,33,35H,3,5,
    9-10H2,(H,32,37)(H,34,38);
    ZBPQDEQSQUZYHD-UHFFFAOYSA-N    		 c1cc(sc1)C(=O)Nc2cc(c(cc2F)F)Nc3ccc4c(c3
    )CCc5ccc(cc5C4=O)C(=O)NCCO; OCCNC(=O)c1c
    cc2CCc3cc(Nc4cc(NC(=O)c5sccc5)c(F)cc4F)c
    cc3C(=O)c2c1    		 ~{N}-[2,4-bis(fluoranyl)-5-[[14-(2-hydroxyethylcarbamoyl)-2-oxidanylidene-6-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]amino]phenyl]thiophene-2-carboxamide
    27045
    HBA
    CHEMBL14193
    DB03560
    ZINC000000156709    		 67 C7 H6 O2 InChI=1S/C7H6O2/c8-5-6-1-
    3-7(9)4-2-6/h1-5,9H;
    RGHHSNMVTDWUBI-UHFFFAOYSA-N    		 c1cc(ccc1C=O)O; Oc1ccc(C=O)cc1; O=Cc1ccc
    (O)cc1    		 P-HYDROXYBENZALDEHYDE
    27046
    HBB
    CHEMBL288010
    DB03768
    ZINC000014880920    		 2 C30 H43 N3 O6 S InChI=1S/C30H43N3O6S/c1-2
    1(2)16-17-33(40(37,38)25-
    9-6-5-7-10-25)20-27(34)26
    -19-23-12-14-24(15-13-23)
    39-18-8-11-28(35)32-29(22
    (3)4)30(36)31-26/h5-7,9-1
    0,12-15,21-22,26-27,29,34
    H,8,11,16-20H2,1-4H3,(H,3
    1,36)(H,32,35)/t26-,27+,2
    9-/m0/s1;
    WRUVOSYKHXGAQN-GKRYNVPLSA-N    		 CC(C)CCN(C[CH](O)[CH]1Cc2ccc(OCCCC(=O)N[
    CH](C(C)C)C(=O)N1)cc2)[S](=O)(=O)c3ccccc
    3; CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCC
    C(=O)N[C@@H](C(C)C)C(=O)N1)cc2)[S](=O)(=
    O)c3ccccc3; CC(C)CCN(CC(C1Cc2ccc(cc2)OCC
    CC(=O)NC(C(=O)N1)C(C)C)O)S(=O)(=O)c3cccc
    c3; O=S(=O)(c1ccccc1)N(CCC(C)C)CC(O)C3NC
    (=O)C(NC(=O)CCCOc2ccc(cc2)C3)C(C)C; CC(C
    )CC[N@@](C[C@H]([C@@H]1Cc2ccc(cc2)OCCCC(
    =O)N[C@H](C(=O)N1)C(C)C)O)S(=O)(=O)c3ccc
    cc3    		 N-{(2R)-2-HYDROXY-2-[(8S,11S)-8-ISOPROPYL-6,9-DIOXO-2-OXA-7,10-DIAZABICYCLO[11.2.2]HEPTADECA-1(15),13,16-TRIEN-11-YL]ETHYL}-N-ISOPENTYLBENZENESULFONAMIDE;
    N-[2-HYDROXY-2-(8-ISOPROPYL-6,9-DIOXO-2-OXA-7,10-DIAZA-BICYCLO[11.2.2]HEPTADECA-1(16),13(17),14-TRIEN-11-YL)-ETHYL]-N-(3-METHYL-BUTYL)-BENZENESULFONAMIDE;
    INHIBITOR 3
    27047
    HBC
    DB07883
    ZINC000006581971    		 2 C20 H21 N O InChI=1S/C20H21NO/c21-20(
    19(22)15-9-5-2-6-10-15)17
    -12-11-16(13-17)18(20)14-
    7-3-1-4-8-14/h1-10,16-18H
    ,11-13,21H2/t16-,17+,18+,
    20+/m0/s1;
    XJQDTOANLAPEIM-JRBPQWBISA-N    		 O=C(c1ccccc1)C4(N)C2CCC(C2)C4c3ccccc3; c
    1ccc(cc1)C2C3CCC(C3)C2(C(=O)c4ccccc4)N;
    N[C]1([CH]2CC[CH](C2)[CH]1c3ccccc3)C(=O)
    c4ccccc4; N[C@@]1([C@@H]2CC[C@@H](C2)[C@
    H]1c3ccccc3)C(=O)c4ccccc4; c1ccc(cc1)[C@
    @H]2[C@H]3CC[C@H](C3)[C@@]2(C(=O)c4ccccc
    4)N    		 (2-AMINO-3-PHENYL-BICYCLO[2.2.1]HEPT-2-YL)-PHENYL-METHANONE;
    BICYCLO[2.2.1]HEPTANE
    27048
    HBD
    CHEMBL123617
    ZINC000000157088    		 9 C7 H7 N O2 InChI=1S/C7H7NO2/c8-7(10)
    5-1-3-6(9)4-2-5/h1-4,9H,(
    H2,8,10);
    QXSAKPUBHTZHKW-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)N)O; O=C(c1ccc(O)cc1)N; NC
    (=O)c1ccc(O)cc1    		 4-HYDROXYBENZAMIDE
    27049
    HBE    		 2 C7 H12 O5 InChI=1S/C7H12O5/c8-1-2-3
    (9)4(10)5(11)7-6(2)12-7/h
    2-11H,1H2/t2-,3+,4+,5-,6+
    ,7-/m1/s1;
    YQLWKYQDOQEWRD-URFJBAFZSA-N    		 OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2O[CH]12
    ; OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H
    ]2O[C@@H]12; C([C@@H]1[C@@H]([C@@H]([C@H
    ](C2[C@H]1O2)O)O)O)O; C(C1C(C(C(C2C1O2)O
    )O)O)O    		 (2~{R},3~{S},4~{S},5~{R},6~{S})-5-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol
    27050
    HBF    		 4 C21 H17 Fe N2 O S InChI=1S/C16H17N2OS.C5.Fe
    /c19-16-17-13-11-20-14(15
    (13)18-16)10-4-2-1-3-7-12
    -8-5-6-9-12;1-2-4-5-3-1;/
    h3,7,13-15H,1-2,4,10-11H2
    ,(H2,17,18,19);;/q;-1;/t1
    3-,14-,15-;;/m0../s1;
    YYWARPGDAKPMLM-VZXRKJOKSA-N    		 [Fe].O=C1N[C@H]2CS[C@@H](CCCC/C=C/C3C=CC
    =C3)[C@H]2N1.[C-]4C=CC=C4; C1C2C(C(S1)CC
    CCC=CC34C5=C6[Fe]5378913(C6=C74)[c-]4c8c
    9c1c43)NC(=O)N2; [Fe].O=C1N[CH]2CS[CH](C
    CCCC=CC3C=CC=C3)[CH]2N1.[C-]4C=CC=C4; C1
    [C@H]2[C@@H]([C@@H](S1)CCCCC=CC34C5=C6[F
    e]5378913(C6=C74)[c-]4c8c9c1c43)NC(=O)N2    		 ferrocene homobiotin derivative
    27051
    HBG
    CHEMBL4173361    		 2 C25 H31 N3 O4 InChI=1S/C25H31N3O4/c1-17
    -12-18(2)14-21(13-17)25(3
    1)28(16-23(29)26-22-6-4-3
    -5-7-22)15-19-8-10-20(11-
    9-19)24(30)27-32/h8-14,22
    ,32H,3-7,15-16H2,1-2H3,(H
    ,26,29)(H,27,30);
    PEXKZGDNGWXGSQ-UHFFFAOYSA-N    		 Cc1cc(cc(c1)C)C(=O)N(CC(=O)NC2CCCCC2)Cc3
    ccc(C(NO)=O)cc3; Cc1cc(cc(c1)C(=O)N(Cc2c
    cc(cc2)C(=O)NO)CC(=O)NC3CCCCC3)C; Cc1cc(
    C)cc(c1)C(=O)N(CC(=O)NC2CCCCC2)Cc3ccc(cc
    3)C(=O)NO    		 N-[2-(cyclohexylamino)-2-oxoethyl]-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-3,5-dimethylbenzamide
    27052
    HBH
    CHEMBL1233239
    DB02411
    ZINC000014880333    		 2 C29 H40 N4 O7 S InChI=1S/C29H40N4O7S/c1-2
    0(2)14-15-33(41(38,39)23-
    7-4-3-5-8-23)19-26(34)24-
    17-21-10-12-22(13-11-21)4
    0-16-6-9-28(36)31-25(18-2
    7(30)35)29(37)32-24/h3-5,
    7-8,10-13,20,24-26,34H,6,
    9,14-19H2,1-2H3,(H2,30,35
    )(H,31,36)(H,32,37)/t24-,
    25-,26+/m0/s1;
    HOUHLOFMBSYNBO-KKUQBAQOSA-N    		 CC(C)CC[N@@](C[C@H]([C@@H]1Cc2ccc(cc2)OC
    CCC(=O)N[C@H](C(=O)N1)CC(=O)N)O)S(=O)(=O
    )c3ccccc3; CC(C)CCN(C[C@@H](O)[C@@H]1Cc2
    ccc(OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)cc2
    )[S](=O)(=O)c3ccccc3; O=S(=O)(c1ccccc1)N
    (CCC(C)C)CC(O)C3NC(=O)C(NC(=O)CCCOc2ccc(
    cc2)C3)CC(=O)N; CC(C)CCN(CC(C1Cc2ccc(cc2
    )OCCCC(=O)NC(C(=O)N1)CC(=O)N)O)S(=O)(=O)
    c3ccccc3; CC(C)CCN(C[CH](O)[CH]1Cc2ccc(O
    CCCC(=O)N[CH](CC(N)=O)C(=O)N1)cc2)[S](=O
    )(=O)c3ccccc3    		 2-[(8S,11S)-11-{(1R)-1-HYDROXY-2-[ISOPENTYL(PHENYLSULFONYL)AMINO]ETHYL}-6,9-DIOXO-2-OXA-7,10-DIAZABICYCLO[11.2.2]HEPTADECA-1(15),13,16-TRIEN-8-YL]ACETAMIDE;
    2-(11-{2-[BENZENESULFONYL-(3-METHYL-BUTYL)-AMINO]-1-HYDROXY-ETHYL}-6,9-DIOXO-2-OXA-7,10-DIAZA-BICYCLO[11.2.2]HEPTADECA-1(16),13(17),14-TRIEN-8-YL)-ACETAMIDE;
    INHIBITOR 2
    27053
    HBI
    DB04400
    ZINC000018181336    		 132 C9 H13 N5 O3 InChI=1S/C9H13N5O3/c1-3(1
    5)6(16)4-2-11-7-5(12-4)8(
    17)14-9(10)13-7/h3,6,15-1
    6H,2H2,1H3,(H4,10,11,13,1
    4,17)/t3-,6-/m0/s1;
    FEMXZDUTFRTWPE-DZSWIPIPSA-N    		 CC(C(C1=NC2=C(NC1)N=C(NC2=O)N)O)O; C[C@@
    H]([C@@H](C1=NC2=C(NC1)N=C(NC2=O)N)O)O;
    C[C@H](O)[C@H](O)C1=NC2=C(NC1)N=C(N)NC2=
    O; O=C1NC(=NC=2NCC(=NC1=2)C(O)C(O)C)N; C
    [CH](O)[CH](O)C1=NC2=C(NC1)N=C(N)NC2=O    		 7,8-DIHYDROBIOPTERIN
    27054
    HBJ
    CHEMBL4162282    		 5 C26 H28 N4 O4 InChI=1S/C26H28N4O4/c1-18
    -4-12-22(13-5-18)27-24(31
    )17-30(16-19-6-8-20(9-7-1
    9)25(32)28-34)26(33)21-10
    -14-23(15-11-21)29(2)3/h4
    -15,34H,16-17H2,1-3H3,(H,
    27,31)(H,28,32);
    UEKPDDMOEDHDCS-UHFFFAOYSA-N    		 CN(C)c1ccc(cc1)C(=O)N(CC(=O)Nc2ccc(C)cc2
    )Cc3ccc(cc3)C(=O)NO; Cc1ccc(cc1)NC(=O)CN
    (Cc2ccc(cc2)C(=O)NO)C(=O)c3ccc(cc3)N(C)C
    ; C(c1ccc(cc1)CN(CC(Nc2ccc(C)cc2)=O)C(c3
    ccc(cc3)N(C)C)=O)(NO)=O    		 4-(dimethylamino)-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-N-{2-[(4-methylphenyl)amino]-2-oxoethyl}benzamide
    27055
    HBK
    ZINC000002018621    		 1 C9 H9 N O5 InChI=1S/C9H9NO5/c1-14-5-
    2-3-6-7(4-5)15-9(12)8(11)
    10(6)13/h2-4,9,12-13H,1H3
    /t9-/m0/s1;
    GDNZNIJPBQATCZ-VIFPVBQESA-N    		 O=C1N(O)c2c(OC1O)cc(OC)cc2; COc1ccc2N(O)
    C(=O)[C@@H](O)Oc2c1; COc1ccc2c(c1)OC(C(=
    O)N2O)O; COc1ccc2N(O)C(=O)[CH](O)Oc2c1;
    COc1ccc2c(c1)O[C@@H](C(=O)N2O)O    		 (2S)-2,4-dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one
    27056
    HBL
    DB04400    		 0 C9 H13 N5 O3 InChI=1/C9H13N5O3/c1-3(15
    )6(16)4-2-11-7-5(12-4)8(1
    7)14-9(10)13-7/h3,6,15-16
    H,2H2,1H3,(H4,10,11,13,14
    ,17)/t3-,6-/m0/s1/f/h11,1
    4H,10H2;
    FEMXZDUTFRTWPE-UEMHKTSSDN    		 CC(C(C1=NC2=C(NC1)N=C(NC2=O)N)O)O; C[C@@
    H]([C@@H](C1=NC2=C(NC1)N=C(NC2=O)N)O)O;
    C[C@H](O)[C@H](O)C1=NC2=C(NC1)N=C(N)NC2=
    O; O=C1NC(=NC=2NCC(=NC1=2)C(O)C(O)C)N; C
    [CH](O)[CH](O)C1=NC2=C(NC1)N=C(N)NC2=O    		 7,8-DIHYDRO-L-BIOPTERIN
    27057
    HBM
    CHEMBL436837
    ZINC000028950437    		 1 C23 H20 Cl2 N4 O4 S InChI=1S/C23H20Cl2N4O4S/c
    1-34(32,33)29-15-5-2-13(3
    -6-15)10-11-26-23(31)17-8
    -9-19(30)21-20(17)27-22(2
    8-21)16-7-4-14(24)12-18(1
    6)25/h2-9,12,29-30H,10-11
    H2,1H3,(H,26,31)(H,27,28);
    BFHQTAMNYUCFBP-UHFFFAOYSA-N    		 O=S(=O)(Nc1ccc(cc1)CCNC(=O)c2ccc(O)c3nc(
    nc23)c4ccc(Cl)cc4Cl)C; C[S](=O)(=O)Nc1cc
    c(CCNC(=O)c2ccc(O)c3nc([nH]c23)c4ccc(Cl)
    cc4Cl)cc1; CS(=O)(=O)Nc1ccc(cc1)CCNC(=O)
    c2ccc(c3c2[nH]c(n3)c4ccc(cc4Cl)Cl)O    		 2-(2,4-DICHLORO-PHENYL)-7-HYDROXY-1H-BENZOIMIDAZOLE-4-CARBOXYLIC ACID [2-(4-METHANESULFONYLAMINO-PHENYL)-ETHYL]-AMIDE;
    2-(2,4-DICHLOROPHENYL)-4-HYDROXY-N-(2-{4-[(METHYLSULFONYL)AMINO]PHENYL}ETHYL)-1H-BENZIMIDAZOLE-7-CARBOXAMIDE
    27058
    HBN
    DB01938
    ZINC000008585585    		 2 C16 H16 N4 O InChI=1S/C16H16N4O/c17-15
    (8-14-9-18-10-19-14)16(21
    )20-13-6-5-11-3-1-2-4-12(
    11)7-13/h1-7,9-10,15H,8,1
    7H2,(H,18,19)(H,20,21)/t1
    5-/m1/s1;
    DKDILZBBFKZMRO-OAHLLOKOSA-N    		 c1ccc2cc(ccc2c1)NC(=O)C(Cc3cnc[nH]3)N; O
    =C(Nc2cc1ccccc1cc2)C(N)Cc3cncn3; N[CH](C
    c1[nH]cnc1)C(=O)Nc2ccc3ccccc3c2; N[C@H](
    Cc1[nH]cnc1)C(=O)Nc2ccc3ccccc3c2    		 N-(2-NAPHTHYL)HISTIDINAMIDE;
    L-HISTIDINE BETA NAPHTHYLAMIDE
    27059
    HBO
    DB02185
    ZINC000002018620    		 8 C9 H9 N O5 InChI=1S/C9H9NO5/c1-14-5-
    2-3-6-7(4-5)15-9(12)8(11)
    10(6)13/h2-4,9,12-13H,1H3
    /t9-/m1/s1;
    GDNZNIJPBQATCZ-SECBINFHSA-N    		 COc1ccc2c(c1)O[C@H](C(=O)N2O)O; O=C1N(O)
    c2c(OC1O)cc(OC)cc2; COc1ccc2N(O)C(=O)[C@
    H](O)Oc2c1; COc1ccc2c(c1)OC(C(=O)N2O)O;
    COc1ccc2N(O)C(=O)[CH](O)Oc2c1    		 2,4-DIHYDROXY-7-(METHYLOXY)-2H-1,4-BENZOXAZIN-3(4H)-ONE
    27060
    HBP
    CHEMBL1187858
    ZINC000016052240    		 7 C19 H26 N4 O2 InChI=1S/C19H24N4O2/c24-2
    0-16-18-10-4-8-14-22(18)1
    2-6-2-1-3-7-13-23-15-9-5-
    11-19(23)17-21-25/h4-5,8-
    11,14-17H,1-3,6-7,12-13H2
    /p+2;
    NJSMUQMHXZRXQC-UHFFFAOYSA-P    		 O\N=C\c1[n+](cccc1)CCCCCCC[n+]2ccccc2\C=
    N\O; c1cc[n+](c(c1)C=NO)CCCCCCC[n+]2cccc
    c2C=NO; ON=Cc1cccc[n+]1CCCCCCC[n+]2ccccc
    2C=NO; c1cc[n+](c(c1)\C=N\O)CCCCCCC[n+]2
    ccccc2\C=N\O; O\N=C\c1cccc[n+]1CCCCCCC[n
    +]2ccccc2\C=N\O    		 1,7-HEPTYLENE-BIS-N,N'-SYN-2-PYRIDINIUMALDOXIME
    27061
    HBQ
    CHEMBL301370
    DB07884
    ZINC000003916138    		 4 C14 H17 F N2 O3 InChI=1S/C14H17FN2O3/c1-4
    -11-13(18)16-10-6-5-9(15)
    7-12(10)17(11)14(19)20-8(
    2)3/h5-8,11H,4H2,1-3H3,(H
    ,16,18)/t11-/m0/s1;
    KELNNWMENBUHNS-NSHDSACASA-N    		 CC[C@H]1C(=O)Nc2ccc(cc2N1C(=O)OC(C)C)F;
    CC[C@@H]1N(C(=O)OC(C)C)c2cc(F)ccc2NC1=O;
    Fc1ccc2c(c1)N(C(=O)OC(C)C)C(C(=O)N2)CC;
    CCC1C(=O)Nc2ccc(cc2N1C(=O)OC(C)C)F; CC[
    CH]1N(C(=O)OC(C)C)c2cc(F)ccc2NC1=O    		 ISOPROPYL (2S)-2-ETHYL-7-FLUORO-3-OXO-3,4-DIHYDROQUINOXALINE-1(2H)-CARBOXYLATE
    27062
    HBR
    DB04364
    ZINC000000895240    		 2 C4 H8 O2 InChI=1S/C4H8O2/c1-3(5)4(
    2)6/h3,5H,1-2H3/t3-/m1/s1;
    ROWKJAVDOGWPAT-GSVOUGTGSA-N    		 C[C@@H](O)C(C)=O; C[CH](O)C(C)=O; C[C@H]
    (C(=O)C)O; O=C(C)C(O)C; CC(C(=O)C)O    		 R,3-HYDROXYBUTAN-2-ONE
    27063
    HBS
    DB02788
    ZINC000000895238    		 1 C4 H8 O2 InChI=1S/C4H8O2/c1-3(5)4(
    2)6/h3,5H,1-2H3/t3-/m0/s1;
    ROWKJAVDOGWPAT-VKHMYHEASA-N    		 C[C@@H](C(=O)C)O; C[CH](O)C(C)=O; O=C(C)
    C(O)C; C[C@H](O)C(C)=O; CC(C(=O)C)O    		 S,3-HYDROXYBUTAN-2-ONE
    27064
    HBT
    ZINC000000687045    		 2 C17 H17 N3 O4 S InChI=1S/C17H17N3O4S/c1-9
    -6-7-11-13(8-9)25-17(14(1
    1)15(18)21)19-16(22)10-4-
    2-3-5-12(10)20(23)24/h2-5
    ,9H,6-8H2,1H3,(H2,18,21)(
    H,19,22)/t9-/m0/s1;
    OBHKTNMETRQPKN-VIFPVBQESA-N    		 CC1CCc2c(sc(c2C(=O)N)NC(=O)c3ccccc3[N+](
    =O)[O-])C1; C[C@H]1CCc2c(C1)sc(NC(=O)c3c
    cccc3[N+]([O-])=O)c2C(N)=O; C[CH]1CCc2c(
    C1)sc(NC(=O)c3ccccc3[N+]([O-])=O)c2C(N)=
    O; C[C@H]1CCc2c(sc(c2C(=O)N)NC(=O)c3cccc
    c3[N+](=O)[O-])C1; [O-][N+](=O)c1ccccc1C
    (=O)Nc2sc3c(c2C(=O)N)CCC(C3)C    		 (6S)-6-methyl-2-{[(2-nitrophenyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
    27065
    HBU
    DB01832
    ZINC000003581252    		 2 C5 H9 O5 P InChI=1S/C5H9O5P/c1-11(9,
    10)3-4(6)2-5(7)8/h2-3H2,1
    H3,(H,7,8)(H,9,10);
    MZTALSPOBPYJPG-UHFFFAOYSA-N    		 C[P](O)(=O)CC(=O)CC(O)=O; O=C(CC(=O)O)CP
    (=O)(O)C; C[P@](=O)(CC(=O)CC(=O)O)O; CP(
    =O)(CC(=O)CC(=O)O)O; C[P@](O)(=O)CC(=O)C
    C(O)=O    		 4-[HYDROXY-[METHYL-PHOSPHINOYL]]-3-OXO-BUTANOIC ACID
    27066
    HBV    		 1 C20 H27 F N2 O2 InChI=1S/C20H27FN2O2/c1-2
    3(11-17-3-2-16(7-18(17)21
    )19(24)22-25)12-20-8-13-4
    -14(9-20)6-15(5-13)10-20/
    h2-3,7,13-15,25H,4-6,8-12
    H2,1H3,(H,22,24)/t13-,14+
    ,15-,20-;
    IGZQZELTOHAHNW-PVGDPBLGSA-N    		 CN(Cc1ccc(cc1F)C(=O)NO)CC23CC4CC(C2)CC(C
    4)C3; C(C13CC2CC(C1)CC(C2)C3)N(C)Cc4c(F)
    cc(C(=O)NO)cc4; CN(Cc1ccc(cc1F)C(=O)NO)C
    C23CC4CC(CC(C4)C2)C3    		 3-fluoro-N-hydroxy-4-[(methyl{[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]methyl}amino)methyl]benzamide;
    Bavarostat
    27067
    HBW
    CHEMBL4787298    		 2 C26 H22 Cl2 F3 N5 O4 S InChI=1S/C26H22Cl2F3N5O4S
    /c1-32-25(37)18-5-3-10-36
    (18)41(38,39)21-8-7-17(27
    )16(23(21)28)13-40-20-6-2
    -4-15-19(35-11-9-33-14-35
    )12-22(26(29,30)31)34-24(
    15)20/h2,4,6-9,11-12,14,1
    8H,3,5,10,13H2,1H3,(H,32,
    37)/t18-/m0/s1;
    YPZVBDHGFDAMKP-SFHVURJKSA-N    		 CNC(=O)C1CCCN1S(=O)(=O)c2ccc(c(c2Cl)COc3
    cccc4c3nc(cc4n5ccnc5)C(F)(F)F)Cl; CNC(=O
    )[CH]1CCCN1[S](=O)(=O)c2ccc(Cl)c(COc3ccc
    c4c(cc(nc34)C(F)(F)F)n5ccnc5)c2Cl; CNC(=
    O)[C@@H]1CCCN1[S](=O)(=O)c2ccc(Cl)c(COc3
    cccc4c(cc(nc34)C(F)(F)F)n5ccnc5)c2Cl; CN
    C(=O)[C@@H]1CCCN1S(=O)(=O)c2ccc(c(c2Cl)C
    Oc3cccc4c3nc(cc4n5ccnc5)C(F)(F)F)Cl    		 (2~{S})-1-[2,4-bis(chloranyl)-3-[[4-imidazol-1-yl-2-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonyl-~{N}-methyl-pyrrolidine-2-carboxamide
    27068
    HBX
    CHEMBL15972
    ZINC000000895145    		 57 C7 H6 O InChI=1S/C7H6O/c8-6-7-4-2
    -1-3-5-7/h1-6H;
    HUMNYLRZRPPJDN-UHFFFAOYSA-N    		 O=Cc1ccccc1; c1ccc(cc1)C=O benzaldehyde
    27069
    HBY
    CHEMBL430488
    DB07885
    ZINC000003870431    		 4 C15 H20 N2 O3 S2 InChI=1S/C15H20N2O3S2/c1-
    9(2)20-15(18)17-12-7-10(1
    9-3)5-6-11(12)16-14(21)13
    (17)8-22-4/h5-7,9,13H,8H2
    ,1-4H3,(H,16,21)/t13-/m0/
    s1;
    GWKIPRVERALPRD-ZDUSSCGKSA-N    		 CC(C)OC(=O)N1c2cc(ccc2NC(=S)[C@@H]1CSC)O
    C; CC(C)OC(=O)N1c2cc(ccc2NC(=S)C1CSC)OC;
    COc1ccc2NC(=S)[CH](CSC)N(C(=O)OC(C)C)c2
    c1; S=C2Nc1c(cc(OC)cc1)N(C(=O)OC(C)C)C2C
    SC; COc1ccc2NC(=S)[C@H](CSC)N(C(=O)OC(C)
    C)c2c1    		 (S)-4-ISOPROPOXYCARBONYL-6-METHOXY-3-METHYLTHIOMETHYL-3,4-DIHYDROQUINOXALIN-2(1H)-THIONE;
    HBY 097
    27070
    HBZ
    CHEMBL552199
    ZINC000038965468    		 1 C14 H18 N2 O8 InChI=1S/C14H18N2O8/c17-5
    -8-9(19)10(20)11(21)13(24
    -8)16-14(23)15-12(22)6-1-
    3-7(18)4-2-6/h1-4,8-11,13
    ,17-21H,5H2,(H2,15,16,22,
    23)/t8-,9-,10+,11-,13-/m1
    /s1;
    YHOJJLBUFKEFNL-BZNQNGANSA-N    		 c1cc(ccc1C(=O)NC(=O)N[C@H]2[C@@H]([C@H](
    [C@@H]([C@H](O2)CO)O)O)O)O; c1cc(ccc1C(=
    O)NC(=O)NC2C(C(C(C(O2)CO)O)O)O)O; OC[CH]
    1O[CH](NC(=O)NC(=O)c2ccc(O)cc2)[CH](O)[C
    H](O)[CH]1O; O=C(NC1OC(C(O)C(O)C1O)CO)NC
    (=O)c2ccc(O)cc2; OC[C@H]1O[C@@H](NC(=O)N
    C(=O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]
    1O    		 N-{[(4-hydroxyphenyl)carbonyl]carbamoyl}-beta-D-glucopyranosylamine;
    N-{[(4-hydroxyphenyl)carbonyl]carbamoyl}-beta-D-glucosylamine;
    N-{[(4-hydroxyphenyl)carbonyl]carbamoyl}-D-glucosylamine;
    N-{[(4-hydroxyphenyl)carbonyl]carbamoyl}-glucosylamine
    27071
    HC0    		 1 C6 H7 Fe2 O7 S2 InChI=1S/5CHO.CO.2Fe.H2O.
    2S/c6*1-2;;;;;/h5*1H;;;;1
    H2;;;
    RBPZXAJPLJEKDC-UHFFFAOYSA-N    		 O.O=C[Fe]12(S[Fe](S1)(C=O)(C=O)(C=O)C2=O
    )C=O; C(=O)[Fe]123(C(=O)[Fe]1(S2)(S3)(C=
    O)(C=O)[OH2])(C=O)C=O    		 2 IRON/2 SULFUR/6 CARBONYL/1 WATER INORGANIC CLUSTER
    27072
    HC1    		 6 C5 H8 Fe2 O7 S2 InChI=1S/4CHO.CO.2Fe.2H2O
    .2S/c5*1-2;;;;;;/h4*1H;;;
    ;2*1H2;;;
    DXKOXSKJHMBSFW-UHFFFAOYSA-N    		 O.O.O=C[Fe]12(S[Fe](S1)(C=O)(C=O)C2=O)C=
    O; C(=O)[Fe]123(C(=O)[Fe]1(S2)(S3)(C=O)(
    C=O)[OH2])(C=O)[OH2]    		 2 IRON/2 SULFUR/5 CARBONYL/2 WATER INORGANIC CLUSTER
    27073
    HC2
    CHEMBL1233249
    DB04704
    ZINC000004096811    		 2 C27 H46 O2 InChI=1S/C27H46O2/c1-18(2
    )7-6-14-27(5,29)24-11-10-
    22-21-9-8-19-17-20(28)12-
    15-25(19,3)23(21)13-16-26
    (22,24)4/h8,18,20-24,28-2
    9H,6-7,9-17H2,1-5H3/t20-,
    21-,22-,23-,24-,25-,26-,2
    7+/m0/s1;
    MCKLJFJEQRYRQT-MGNSQDQZSA-N    		 CC(C)CCC[C@](C)([C@H]1CC[C@@H]2[C@@]1(CC
    [C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)
    C)O; CC(C)CCC[C](C)(O)[CH]1CC[CH]2[CH]3C
    C=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C; CC(C
    )CCCC(C)(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O
    )C)C)O; OC(C4C3(C(C1C(C2(C(=CC1)CC(O)CC2
    )C)CC3)CC4)C)(C)CCCC(C)C; CC(C)CCC[C@@](
    C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O
    )CC[C@]4(C)[C@H]3CC[C@]12C    		 20-HYDROXYCHOLESTEROL;
    (3BETA,20R)-CHOLEST-5-ENE-3,20-DIOL
    27074
    HC3
    CHEMBL169046
    DB04705
    ZINC000005751264    		 16 C27 H46 O2 InChI=1S/C27H46O2/c1-18(7
    -6-14-25(2,3)29)22-10-11-
    23-21-9-8-19-17-20(28)12-
    15-26(19,4)24(21)13-16-27
    (22,23)5/h8,18,20-24,28-2
    9H,6-7,9-17H2,1-5H3/t18-,
    20+,21+,22-,23+,24+,26+,2
    7-/m1/s1;
    INBGSXNNRGWLJU-ZHHJOTBYSA-N    		 C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3
    CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
    ; C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@
    ]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4
    )O)C)C; CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2CC
    =C4C3(CCC(C4)O)C)C; C[CH](CCCC(C)(C)O)[C
    H]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH
    ]3CC[C]12C; OC(C)(C)CCCC(C4C3(C(C1C(C2(C
    (=CC1)CC(O)CC2)C)CC3)CC4)C)C    		 25-HYDROXYCHOLESTEROL;
    (3BETA)-CHOLEST-5-ENE-3,25-DIOL
    27075
    HC4
    CHEMBL66879
    DB04066
    ZINC000000039811    		 0 C9 H8 O3 InChI=1S/C9H8O3/c10-8-4-1
    -7(2-5-8)3-6-9(11)12/h1-6
    ,10H,(H,11,12)/b6-3+;
    NGSWKAQJJWESNS-ZZXKWVIFSA-N    		 c1cc(ccc1/C=C/C(=O)O)O; Oc1ccc(/C=C/C(=O
    )O)cc1; c1cc(ccc1C=CC(=O)O)O; OC(=O)\C=C
    \c1ccc(O)cc1; OC(=O)C=Cc1ccc(O)cc1    		 4'-HYDROXYCINNAMIC ACID;
    PARA-COUMARIC ACID
    27076
    HC5
    CHEMBL1233250
    ZINC000002517065    		 2 C13 H26 N O4 InChI=1S/C13H25NO4/c1-5-6
    -7-8-13(17)18-11(9-12(15)
    16)10-14(2,3)4/h11H,5-10H
    2,1-4H3/p+1/t11-/m1/s1;
    VVPRQWTYSNDTEA-LLVKDONJSA-O    		 CCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C; CCCCC
    C(=O)O[CH](CC(O)=O)C[N+](C)(C)C; CCCCCC(
    =O)O[C@H](CC(=O)O)C[N+](C)(C)C; O=C(O)CC
    (OC(=O)CCCCC)C[N+](C)(C)C; CCCCCC(=O)O[C
    @H](CC(O)=O)C[N+](C)(C)C    		 (R)-3-CARBOXY-2-(HEXANOYLOXY)-N,N,N-TRIMETHYLPROPAN-1-AMINIUM;
    HEXANOYLCARNITINE
    27077
    HC6
    CHEMBL1229238
    ZINC000001606984    		 9 C24 H34 N2 O4 InChI=1S/C24H34N2O4/c1-25
    (2)13-15-29-23(27,17-25)2
    1-9-5-19(6-10-21)20-7-11-
    22(12-8-20)24(28)18-26(3,
    4)14-16-30-24/h5-12,27-28
    H,13-18H2,1-4H3/q+2/t23-,
    24-/m1/s1;
    JIWUESGGKYLPPG-DNQXCXABSA-N    		 C[N+]1(CCO[C@](C1)(c2ccc(cc2)c3ccc(cc3)[
    C@]4(C[N+](CCO4)(C)C)O)O)C; C[N+]1(C)CCO
    [C](O)(C1)c2ccc(cc2)c3ccc(cc3)[C]4(O)C[N
    +](C)(C)CCO4; C[N+]1(C)CCO[C@](O)(C1)c2c
    cc(cc2)c3ccc(cc3)[C@@]4(O)C[N+](C)(C)CCO
    4; C[N+]1(CCOC(C1)(c2ccc(cc2)c3ccc(cc3)C
    4(C[N+](CCO4)(C)C)O)O)C; OC1(OCC[N+](C)(
    C)C1)c2ccc(cc2)c3ccc(cc3)C4(O)OCC[N+](C)
    (C)C4    		 (2S,2'S)-2,2'-biphenyl-4,4'-diylbis(2-hydroxy-4,4-dimethylmorpholin-4-ium)
    27078
    HC7
    ZINC000058632499    		 2 C24 H35 N2 O7 P InChI=1S/C24H33N2O7P/c1-2
    5(2,14-16-33-34(29,30)31)
    17-23(27)21-7-5-19(6-8-21
    )20-9-11-22(12-10-20)24(2
    8)18-26(3,4)13-15-32-24/h
    5-12,28H,13-18H2,1-4H3/p+
    2/t24-/m1/s1;
    MERLSFHNUMSODQ-XMMPIXPASA-P    		 C[N+](C)(CCO[P](O)(O)=O)CC(=O)c1ccc(cc1)
    c2ccc(cc2)[C@@]3(O)C[N+](C)(C)CCO3; C[N+
    ](C)(CCO[P](O)(O)=O)CC(=O)c1ccc(cc1)c2cc
    c(cc2)[C]3(O)C[N+](C)(C)CCO3; C[N+]1(CCO
    C(C1)(c2ccc(cc2)c3ccc(cc3)C(=O)C[N+](C)(
    C)CCOP(=O)(O)O)O)C; C[N+]1(CCO[C@](C1)(c
    2ccc(cc2)c3ccc(cc3)C(=O)C[N+](C)(C)CCOP(
    =O)(O)O)O)C; O=P(O)(O)OCC[N+](C)(C)CC(=O
    )c1ccc(cc1)c2ccc(cc2)C3(O)OCC[N+](C)(C)C
    3    		 (2S)-2-[4'-({dimethyl[2-(phosphonooxy)ethyl]ammonio}acetyl)biphenyl-4-yl]-2-hydroxy-4,4-dimethylmorpholin-4-ium;
    2-{4-[4-(2-{dimethyl[2-(phosphonatooxy)ethyl]azaniumyl}acetyl)phenyl]phenyl}-2-hydroxy-4,4-dimethylmorpholin-4-ium
    27079
    HC8
    ZINC000058632501    		 2 C16 H16 O5 InChI=1S/C16H16O5/c1-8(17
    )4-10-5-11-6-12(21-3)7-13
    (19)15(11)16(20)14(10)9(2
    )18/h5-7,19-20H,4H2,1-3H3;
    BONGITCDOWZART-UHFFFAOYSA-N    		 CC(=O)Cc1cc2cc(cc(c2c(c1C(=O)C)O)O)OC; C
    Oc1cc(O)c2c(O)c(C(C)=O)c(CC(C)=O)cc2c1;
    O=C(C)Cc1cc2c(c(O)c1C(=O)C)c(O)cc(OC)c2    		 1-(3-acetyl-4,5-dihydroxy-7-methoxynaphthalen-2-yl)propan-2-one
    27080
    HC9
    CHEMBL422904
    ZINC000004096816    		 7 C27 H46 O2 InChI=1S/C27H46O2/c1-17(2
    )6-11-25(29)18(3)22-9-10-
    23-21-8-7-19-16-20(28)12-
    14-26(19,4)24(21)13-15-27
    (22,23)5/h7,17-18,20-25,2
    8-29H,6,8-16H2,1-5H3/t18-
    ,20-,21-,22+,23-,24-,25+,
    26-,27+/m0/s1;
    RZPAXNJLEKLXNO-GFKLAVDKSA-N    		 CC(C)CCC(C(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(
    C4)O)C)C)O; CC(C)CC[CH](O)[CH](C)[CH]1CC
    [CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[
    C]12C; C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[
    C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
    )[C@@H](CCC(C)C)O; CC(C)CC[C@@H](O)[C@@H
    ](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)
    CC[C@]4(C)[C@H]3CC[C@]12C    		 (3alpha,8alpha,22R)-cholest-5-ene-3,22-diol
    27081
    HCA
    ZINC000001532902    		 0 C7 H10 O7 InChI=1S/C7H10O7/c8-4(9)1
    -2-7(14,6(12)13)3-5(10)11
    /h14H,1-3H2,(H,8,9)(H,10,
    11)(H,12,13)/t7-/m1/s1;
    XKJVEVRQMLKSMO-SSDOTTSWSA-N    		 OC(=O)CC[C@@](O)(CC(O)=O)C(O)=O; O=C(O)C
    C(O)(C(=O)O)CCC(=O)O; OC(=O)CC[C](O)(CC(
    O)=O)C(O)=O; C(CC(CC(=O)O)(C(=O)O)O)C(=O
    )O; C(C[C@@](CC(=O)O)(C(=O)O)O)C(=O)O    		 3-HYDROXY-3-CARBOXY-ADIPIC ACID
    27082
    HCB    		 13 C60 H84 Co N13 O15 P InChI=1S/C60H86N13O15P.Co
    /c1-28(87-89(84,85)88-51-
    39(26-74)86-55(50(51)83)7
    3-27-68-37-20-31(75)10-14
    -38(37)73)25-67-47(82)18-
    19-57(6)35(21-44(64)79)54
    -60(9)59(8,24-46(66)81)34
    (13-17-43(63)78)49(72-60)
    30(3)53-58(7,23-45(65)80)
    32(11-15-41(61)76)36(69-5
    3)22-40-56(4,5)33(12-16-4
    2(62)77)48(70-40)29(2)52(
    57)71-54;/h10,14,20,22,27
    -28,32-35,39,50-51,54-55,
    74,83H,11-13,15-19,21,23-
    26H2,1-9H3,(H16,61,62,63,
    64,65,66,67,69,70,71,72,7
    5,76,77,78,79,80,81,82,84
    ,85);/q;+4/p-2/t28-,32-,3
    3-,34-,35+,39-,50-,51-,54
    -,55+,57-,58+,59+,60+;/m1
    ./s1;
    LQBVMYRJXRYHOO-NCVPRIERSA-L    		 CC1=C2[C@]([C@H]([C@H]3N2[Co]45[N+]6=C1[
    C@H](C(C6=CC7=[N+]4C(=C(C8=[N+]5[C@@]3([
    C@@]([C@@H]8CCC(=O)N)(C)CC(=O)N)C)C)[C@@
    ]([C@@H]7CCC(=O)N)(C)CC(=O)N)(C)C)CCC(=O
    )N)CC(=O)N)(C)CCC(=O)NC[C@@H](C)O[P@@](=
    O)([O-])O[C@@H]9[C@H](O[C@@H]([C@@H]9O)n
    1cnc2c1ccc(c2)O)CO; C[C@H](CNC(=O)CC[C@]
    1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C4=[N+
    ]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]2(C)[C@
    @](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co@@]357)
    [C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)
    [C@@H]4CCC(N)=O)O[P]([O-])(=O)O[C@H]9[C@
    @H](O)[C@H](O[C@@H]9CO)n%10cnc%11cc(O)cc
    c%10%11; CC1=C2C(C(C3N2[Co]45[N+]6=C1C(C
    (C6=CC7=[N+]4C(=C(C8=[N+]5C3(C(C8CCC(=O)
    N)(C)CC(=O)N)C)C)C(C7CCC(=O)N)(C)CC(=O)N
    )(C)C)CCC(=O)N)CC(=O)N)(C)CCC(=O)NCC(C)O
    P(=O)([O-])OC9C(OC(C9O)n1cnc2c1ccc(c2)O)
    CO; C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=O)[
    CH]2N3C1=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)
    C8=[N+]([C]2(C)[C](C)(CC(N)=O)[CH]8CCC(N
    )=O)[Co]357)[C](C)(CC(N)=O)[CH]6CCC(N)=O
    )C(C)(C)[CH]4CCC(N)=O)O[P]([O-])(=O)O[CH
    ]9[CH](O)[CH](O[CH]9CO)n%10cnc%11cc(O)cc
    c%10%11    		 5-HYDROXYBENZIMIDAZOLYLCOBAMIDE
    27083
    HCC
    CHEMBL129795
    DB03285
    ZINC000003869608    		 6 C15 H12 O4 InChI=1S/C15H12O4/c16-11-
    4-1-10(2-5-11)3-8-14(18)1
    3-7-6-12(17)9-15(13)19/h1
    -9,16-17,19H/b8-3+;
    DXDRHHKMWQZJHT-FPYGCLRLSA-N    		 O=C(c1ccc(O)cc1O)\C=C\c2ccc(O)cc2; c1cc(
    ccc1C=CC(=O)c2ccc(cc2O)O)O; Oc1ccc(cc1)/
    C=C/C(=O)c2ccc(O)cc2O; Oc1ccc(cc1)C=CC(=
    O)c2ccc(O)cc2O    		 2',4,4'-TRIHYDROXYCHALCONE
    27084
    HCD
    CHEMBL173898
    ZINC000005758870    		 6 C27 H46 O2 InChI=1S/C27H46O2/c1-18(2
    )7-6-14-27(5,29)24-11-10-
    22-21-9-8-19-17-20(28)12-
    15-25(19,3)23(21)13-16-26
    (22,24)4/h8,18,20-24,28-2
    9H,6-7,9-17H2,1-5H3/t20-,
    21-,22-,23-,24-,25-,26-,2
    7-/m0/s1;
    MCKLJFJEQRYRQT-APGJSSKUSA-N    		 CC(C)CCC[C@@](C)([C@H]1CC[C@@H]2[C@@]1(C
    C[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C
    )C)O; CC(C)CCC[C](C)(O)[CH]1CC[CH]2[CH]3
    CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C; CC(
    C)CCCC(C)(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)
    O)C)C)O; OC(C4C3(C(C1C(C2(C(=CC1)CC(O)CC
    2)C)CC3)CC4)C)(C)CCCC(C)C; CC(C)CCC[C@](
    C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O
    )CC[C@]4(C)[C@H]3CC[C@]12C    		 (3alpha,8alpha)-cholest-5-ene-3,20-diol;
    20S-hydroxycholesterol
    27085
    HCE
    ZINC000095920642    		 3 C16 H24 N6 O3 S InChI=1S/C16H24N6O3S/c17-
    11(16(24)25)1-2-26-7-10-5
    -22(6-12(10)23)4-9-3-19-1
    4-13(9)20-8-21-15(14)18/h
    3,8,10-12,19,23H,1-2,4-7,
    17H2,(H,24,25)(H2,18,20,2
    1)/t10-,11+,12+/m1/s1;
    DQWJHDQQDUJDLQ-WOPDTQHZSA-N    		 c1c(c2c([nH]1)c(ncn2)N)CN3CC(C(C3)O)CSCC
    C(C(=O)O)N; c1c(c2c([nH]1)c(ncn2)N)CN3C[
    C@@H]([C@H](C3)O)CSCC[C@@H](C(=O)O)N; N[
    CH](CCSC[CH]1CN(C[CH]1O)Cc2c[nH]c3c(N)nc
    nc23)C(O)=O; N[C@@H](CCSC[C@H]1CN(C[C@@H
    ]1O)Cc2c[nH]c3c(N)ncnc23)C(O)=O; O=C(O)C
    (N)CCSCC3CN(Cc2cnc1c2ncnc1N)CC3O    		 {(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-hydroxypyrrolidin-3-yl}-L-methionine;
    homocysteine-DADMe-Immucillin-A
    27086
    HCG
    CHEMBL1233255
    ZINC000006184856    		 2 C11 H19 N3 O6 S InChI=1S/C11H19N3O6S/c12-
    6(11(19)20)2-1-3-8(15)14-
    7(5-21)10(18)13-4-9(16)17
    /h6-7,21H,1-5,12H2,(H,13,
    18)(H,14,15)(H,16,17)(H,1
    9,20)/t6-,7-/m0/s1;
    XFOOPZIJVVDYHI-BQBZGAKWSA-N    		 C(CC(C(=O)O)N)CC(=O)NC(CS)C(=O)NCC(=O)O;
    N[CH](CCCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(
    O)=O; N[C@@H](CCCC(=O)N[C@@H](CS)C(=O)NC
    C(O)=O)C(O)=O; C(C[C@@H](C(=O)O)N)CC(=O)
    N[C@@H](CS)C(=O)NCC(=O)O; O=C(NCC(=O)O)C
    (NC(=O)CCCC(C(=O)O)N)CS    		 DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-GLYCINE
    27087
    HCH    		 2 C9 H8 B O5 S InChI=1S/C9H8BO5S/c11-9(1
    2)6-3-1-2-5-4-7(10(13,14)
    15)16-8(5)6/h1-4,13-15H,(
    H,11,12)/q-1;
    RPQQLQILJXVZRU-UHFFFAOYSA-N    		 OC(=O)c1cccc2cc(sc12)[B-](O)(O)O; [B-](c
    1cc2cccc(c2s1)C(=O)O)(O)(O)O    		 (7-carboxy-1-benzothiophen-2-yl)-tris(oxidanyl)boranuide
    27088
    HCI
    CHEMBL851
    DB02024
    ZINC000000154564    		 38 C9 H10 O2 InChI=1S/C9H10O2/c10-9(11
    )7-6-8-4-2-1-3-5-8/h1-5H,
    6-7H2,(H,10,11);
    XMIIGOLPHOKFCH-UHFFFAOYSA-N    		 O=C(O)CCc1ccccc1; c1ccc(cc1)CCC(=O)O; OC
    (=O)CCc1ccccc1    		 HYDROCINNAMIC ACID;
    3PP;
    3-PHENYLPROPIONIC ACID
    27089
    HCJ
    CHEMBL4283963    		 1 C20 H15 F3 N2 O3 InChI=1S/C20H15F3N2O3/c21
    -20(22,23)15-3-1-2-14(10-
    15)13-4-6-16(7-5-13)27-12
    -17-11-25-9-8-18(26)24-19
    (25)28-17/h1-10,17H,11-12
    H2/t17-/m0/s1;
    AYYWUDDPGRDIQB-KRWDZBQOSA-N    		 c1cc(cc(c1)C(F)(F)F)c2ccc(cc2)OCC3CN4C=C
    C(=O)N=C4O3; FC(F)(F)c1cccc(c1)c2ccc(OC[
    C@@H]3CN4C=CC(=O)N=C4O3)cc2; C2N1C=CC(N=
    C1OC2COc3ccc(cc3)c4cc(ccc4)C(F)(F)F)=O;
    c1cc(cc(c1)C(F)(F)F)c2ccc(cc2)OC[C@@H]3C
    N4C=CC(=O)N=C4O3; FC(F)(F)c1cccc(c1)c2cc
    c(OC[CH]3CN4C=CC(=O)N=C4O3)cc2    		 (2S)-2-({[3'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]oxy}methyl)-2,3-dihydro-7H-[1,3]oxazolo[3,2-a]pyrimidin-7-one
    27090
    HCK
    CHEMBL2087023
    ZINC000084730445    		 1 C18 H14 N2 O4 S InChI=1S/C18H14N2O4S/c1-2
    4-14-8-6-12(7-9-14)16(21)
    20-18-19-10-15(25-18)11-2
    -4-13(5-3-11)17(22)23/h2-
    10H,1H3,(H,22,23)(H,19,20
    ,21);
    UPIVZLFKYMNZDG-UHFFFAOYSA-N    		 COc1ccc(cc1)C(=O)Nc2ncc(s2)c3ccc(cc3)C(=
    O)O; COc1ccc(cc1)C(=O)Nc2sc(cn2)c3ccc(cc
    3)C(O)=O    		 4-[2-[(4-methoxyphenyl)carbonylamino]-1,3-thiazol-5-yl]benzoic acid
    27091
    HCL
    ZINC000026579639    		 0 C8 H8 Cl N O4 InChI=1S/C8H8ClNO4/c9-6-4
    (7(10)8(13)14)1-3(11)2-5(
    6)12/h1-2,7,11-12H,10H2,(
    H,13,14)/t7-/m0/s1;
    DFGDRLKNGUTURO-ZETCQYMHSA-N    		 N[C@H](C(O)=O)c1cc(O)cc(O)c1Cl; c1c(cc(c
    (c1C(C(=O)O)N)Cl)O)O; N[CH](C(O)=O)c1cc(
    O)cc(O)c1Cl; c1c(cc(c(c1[C@@H](C(=O)O)N)
    Cl)O)O    		 (2S)-2-azanyl-2-[2-chloranyl-3,5-bis(oxidanyl)phenyl]ethanoic acid
    27092
    HCM    		 1 C5 H11 N O2 S2 InChI=1S/C5H11NO2S2/c1-9-
    10-3-2-4(6)5(7)8/h4H,2-3,
    6H2,1H3,(H,7,8)/t4-/m0/s1;
    FBHYROPXAAGPRS-BYPYZUCNSA-N    		 CSSCC[CH](N)C(O)=O; CSSCC[C@@H](C(=O)O)N
    ; CSSCC[C@H](N)C(O)=O; CSSCCC(C(=O)O)N;
    O=C(O)C(N)CCSSC    		 (2S)-2-amino-4-(methyldisulfanyl)butanoic acid;
    S-methylsulfanyl-homocystein
    27093
    HCN    		 1 C7 H10 Fe2 N2 O5 S2 InChI=1S/C2H6OS2.2CN.2CHO
    .CO.2Fe.H2O/c4-1-3-2-5;5*
    1-2;;;/h4-5H,1-2H2;;;2*1H
    ;;;;1H2;
    GIQCNDUJZDHMQH-UHFFFAOYSA-N    		 O.O=C[Fe]12(C#N)[SH]3COC[SH]1[Fe]3(C=O)(
    C#N)C2=O; C1OCS2[Fe]3(S1[Fe]2(C3=O)(C=O)
    (C#N)[OH2])(C=O)C#N    		 2 IRON/2 SULFUR/3 CARBONYL/2 CYANIDE/WATER/METHYLETHER CLUSTER
    27094
    HCO
    DB02949    		 1 C34 H34 Fe N4 O5 InChI=1S/C34H34N4O5.Fe/c1
    -7-21-16(2)26-14-31-34(20
    (6)39)19(5)27(38-31)12-24
    -17(3)22(8-10-32(40)41)29
    (36-24)15-30-23(9-11-33(4
    2)43)18(4)25(37-30)13-28(
    21)35-26;/h7,12-15,21,34,
    39H,1,6,8-11H2,2-5H3,(H,4
    0,41)(H,42,43);/q-4;+4/b2
    4-12-,28-13-,29-15-,31-14
    -;/t21-,34-;/m1./s1;
    JCECKEHNPXVLGS-SJHVGCKASA-N    		 Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=CC6=C(C(
    C7=CC8=C(C(C(=C2)N8[Fe]3(N45)N76)C=C)C)C
    (=C)O)C)C)CCC(=O)O; CC1=C2C=C3[CH](C(O)=
    C)C(=C4C=C5N6C(=Cc7n8c(C=C([CH]1C=C)N2[F
    e]68N34)c(C)c7CCC(O)=O)C(=C5C)CCC(O)=O)C
    ; CC1=C2C=C3[C@@H](C(O)=C)C(=C4C=C5N6C(=
    Cc7n8c(C=C([C@@H]1C=C)N2[Fe@]68N34)c(C)c
    7CCC(O)=O)C(=C5C)CCC(O)=O)C; O=C(O)CCC1=
    C(C2=CC4=C(C(C3=CC5=C(C)C(\C=C)C6=Cc8c(c
    (c7C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)C(
    \O)=C)C)C    		 2-ACETYL-PROTOPORPHYRIN IX
    27095
    HCP
    ZINC000038182187    		 1 C13 H20 N2 O8 P2 InChI=1S/C13H20N2O8P2/c1-
    9-12(16)11(10(6-14-9)8-23
    -25(20,21)22)7-15-13(24(1
    7,18)19)4-2-3-5-13/h6-7,1
    6H,2-5,8H2,1H3,(H2,17,18,
    19)(H2,20,21,22)/b15-7+;
    NPYNJFSRGFRPCR-VIZOYTHASA-N    		 O=P(O)(O)C2(/N=C/c1c(cnc(c1O)C)COP(=O)(O
    )O)CCCC2; Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2
    (CCCC2)P(=O)(O)O)O; Cc1ncc(CO[P](O)(O)=O
    )c(C=NC2(CCCC2)[P](O)(O)=O)c1O    		 1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYLENE)AMINO]CYCLOPENTYLPHOSPHONIC ACID
    27096
    HCQ    		 2 C9 H11 B N O3 S InChI=1S/C9H11BNO3S/c11-5
    -6-1-2-8-7(3-6)4-9(15-8)1
    0(12,13)14/h1-4,12-14H,5,
    11H2/q-1;
    MOEIXULQWWCKOY-UHFFFAOYSA-N    		 NCc1ccc2sc(cc2c1)[B-](O)(O)O; [B-](c1cc2
    cc(ccc2s1)CN)(O)(O)O    		 [5-(aminomethyl)-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide
    27097
    HCR
    CHEMBL497834
    DB04706
    ZINC000005758832    		 1 C27 H46 O2 InChI=1S/C27H46O2/c1-17(2
    )7-6-8-18(3)21-9-10-22-25
    -23(12-14-27(21,22)5)26(4
    )13-11-20(28)15-19(26)16-
    24(25)29/h16-18,20-25,28-
    29H,6-15H2,1-5H3/t18-,20+
    ,21-,22+,23+,24+,25+,26+,
    27-/m1/s1;
    OYXZMSRRJOYLLO-KGZHIOMZSA-N    		 CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3[CH](O)C
    =C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C; C[C@H
    ](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]
    3[C@H]2[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)
    O)C; CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3
    (CCC(C4)O)C)O)C; CC(C)CCC[C@@H](C)[C@H]1
    CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)CC
    [C@]4(C)[C@H]3CC[C@]12C; OC3C=C4C(C2C3C1
    C(C(C(C)CCCC(C)C)CC1)(C)CC2)(CCC(O)C4)C    		 7-HYDROXYCHOLESTEROL;
    (3BETA,7BETA)-CHOLEST-5-ENE-3,7-DIOL
    27098
    HCS
    CHEMBL469662
    DB04422
    ZINC000000895077    		 0 C4 H9 N O2 S InChI=1S/C4H9NO2S/c5-3(1-
    2-8)4(6)7/h3,8H,1-2,5H2,(
    H,6,7)/t3-/m0/s1;
    FFFHZYDWPBMWHY-VKHMYHEASA-N    		 N[C@@H](CCS)C(O)=O; O=C(O)C(N)CCS; C(CS)
    [C@@H](C(=O)O)N; N[CH](CCS)C(O)=O; C(CS)
    C(C(=O)O)N    		 2-AMINO-4-MERCAPTO-BUTYRIC ACID;
    L-Homocysteine
    27099
    HCT
    ZINC000001586744    		 6 C7 H10 O6 InChI=1S/C7H10O6/c8-5(9)2
    -1-4(7(12)13)3-6(10)11/h4
    H,1-3H2,(H,8,9)(H,10,11)(
    H,12,13)/t4-/m1/s1;
    LOGBRYZYTBQBTB-SCSAIBSYSA-N    		 OC(=O)CC[C@H](CC(O)=O)C(O)=O; C(CC(=O)O)
    [C@H](CC(=O)O)C(=O)O; OC(=O)CC[CH](CC(O)
    =O)C(O)=O; C(CC(=O)O)C(CC(=O)O)C(=O)O; O
    =C(O)CCC(C(=O)O)CC(=O)O    		 (2R)-butane-1,2,4-tricarboxylic acid
    27100
    HCU    		 2 C10 H16 N5 O6 P InChI=1S/C10H16N5O6P/c11-
    10-13-8-7(9(17)14-10)12-5
    -15(8)2-1-6(3-16)4-21-22(
    18,19)20/h5-6,16H,1-4H2,(
    H2,18,19,20)(H3,11,13,14,
    17)/t6-/m1/s1;
    BLURMGIBVBRPQT-ZCFIWIBFSA-N    		 c1nc2c(n1CC[C@H](CO)COP(=O)(O)O)NC(=NC2=
    O)N; c1nc2c(n1CCC(CO)COP(=O)(O)O)NC(=NC2
    =O)N; NC1=NC(=O)c2ncn(CC[CH](CO)CO[P](O)
    (O)=O)c2N1; NC1=NC(=O)c2ncn(CC[C@H](CO)C
    O[P](O)(O)=O)c2N1    		 [(2R)-4-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate;
    Penciclovir phosphate
    27101
    HCV
    CHEMBL56877
    ZINC000029556438    		 1 C15 H27 N3 O6 S InChI=1S/C15H27N3O6S/c1-8
    (2)12(15(23)24)18-13(20)1
    0(6-7-25)17-11(19)5-3-4-9
    (16)14(21)22/h8-10,12,25H
    ,3-7,16H2,1-2H3,(H,17,19)
    (H,18,20)(H,21,22)(H,23,2
    4)/t9-,10-,12+/m0/s1;
    WDPVNDRNBJNETA-JBLDHEPKSA-N    		 CC(C)[C@@H](NC(=O)[C@H](CCS)NC(=O)CCC[C@
    H](N)C(O)=O)C(O)=O; CC(C)[C@H](C(=O)O)NC
    (=O)[C@H](CCS)NC(=O)CCC[C@@H](C(=O)O)N;
    CC(C)C(C(=O)O)NC(=O)C(CCS)NC(=O)CCCC(C(=
    O)O)N; O=C(NC(C(=O)O)C(C)C)C(NC(=O)CCCC(
    C(=O)O)N)CCS; CC(C)[CH](NC(=O)[CH](CCS)N
    C(=O)CCC[CH](N)C(O)=O)C(O)=O    		 N-[(5S)-5-amino-5-carboxypentanoyl]-L-homocysteyl-D-valine;
    Delta-L-alpha-aminoadipoyl-L-homocysteinyl-D-valine
    27102
    HCW
    ZINC000095920527    		 1 C23 H28 N10 O InChI=1S/C23H28N10O/c1-15
    (30-32-21-24-11-12-25-21)
    17-3-7-19(8-4-17)28-23(34
    )29-20-9-5-18(6-10-20)16(
    2)31-33-22-26-13-14-27-22
    /h3-10H,11-14H2,1-2H3,(H2
    ,24,25,32)(H2,26,27,33)(H
    2,28,29,34)/b30-15+,31-16
    +;
    IGZOGYCMSGAQFP-KUGLDEIXSA-N    		 C/C(=N\NC1=NCCN1)/c2ccc(cc2)NC(=O)Nc3ccc
    (cc3)/C(=N/NC4=NCCN4)/C; CC(=N\NC1=NCCN1
    )/c2ccc(NC(=O)Nc3ccc(cc3)\C(C)=N\NC4=NCC
    N4)cc2; CC(=NNC1=NCCN1)c2ccc(NC(=O)Nc3cc
    c(cc3)C(C)=NNC4=NCCN4)cc2; CC(=NNC1=NCCN
    1)c2ccc(cc2)NC(=O)Nc3ccc(cc3)C(=NNC4=NCC
    N4)C; O=C(Nc2ccc(\C(=N\NC1=NCCN1)C)cc2)N
    c4ccc(/C(=N/NC3=NCCN3)C)cc4    		 1,3-BIS{4-[(1E)-N-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)ETHANEHYDRAZONOYL]PHENYL}UREA
    27103
    HCX
    ZINC000058633229    		 0 C7 H13 O4 P InChI=1S/C7H13O4P/c8-7-2-
    4-1-5(4)6(7)3-11-12(9)10/
    h4-8,12H,1-3H2,(H,9,10)/t
    4-,5-,6+,7+/m1/s1;
    MHTBERPCQUPUKA-JWXFUTCRSA-N    		 C1C2C1C(C(C2)O)COP(=O)O; O=P(OCC1C2CC2CC
    1O)O; O[C@H]1C[C@H]2C[C@H]2[C@@H]1CO[P@H
    ](O)=O; O[CH]1C[CH]2C[CH]2[CH]1CO[PH](O)
    =O; C1[C@H]2[C@@H]1[C@@H]([C@H](C2)O)CO[
    P@@H](=O)O    		 (SOUTH) BICYCLO[3.1.0]HEXANE
    27104
    HCY
    CHEMBL389621
    DB00741
    ZINC000013540519    		 30 C21 H30 O5 InChI=1S/C21H30O5/c1-19-7
    -5-13(23)9-12(19)3-4-14-1
    5-6-8-21(26,17(25)11-22)2
    0(15,2)10-16(24)18(14)19/
    h9,14-16,18,22,24,26H,3-8
    ,10-11H2,1-2H3/t14-,15-,1
    6-,18+,19-,20-,21-/m0/s1;
    JYGXADMDTFJGBT-VWUMJDOOSA-N    		 CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)C
    O)O)C)O; C[C]12CCC(=O)C=C1CC[CH]3[CH]4CC
    [C](O)(C(=O)CO)[C]4(C)C[CH](O)[CH]23; C[
    C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)
    (C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23; C[C@
    ]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@
    ]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O; O=C(CO)
    C3(O)C2(CC(O)C4C1(C(=CC(=O)CC1)CCC4C2CC3
    )C)C    		 (11alpha,14beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione;
    CORTISOL
    27105
    HCZ
    CHEMBL435
    DB00999
    ZINC000000896569    		 13 C7 H8 Cl N3 O4 S2 InChI=1S/C7H8ClN3O4S2/c8-
    4-1-5-7(2-6(4)16(9,12)13)
    17(14,15)11-3-10-5/h1-2,1
    0-11H,3H2,(H2,9,12,13);
    JZUFKLXOESDKRF-UHFFFAOYSA-N    		 c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NCN2;
    O=S(=O)(c1c(Cl)cc2c(c1)S(=O)(=O)NCN2)N;
    N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1Cl    		 6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
    27106
    HD0    		 0 C10 H12 N4 O4 InChI=1S/C10H12N4O4/c11-6
    -2-8(15)14(9(6)16)7(10(17
    )18)1-5-3-12-4-13-5/h3-4,
    6-7H,1-2,11H2,(H,12,13)(H
    ,17,18)/t6-,7-/m0/s1;
    AHZGEUMSNGPQLH-BQBZGAKWSA-N    		 N[C@H]1CC(=O)N([C@@H](Cc2[nH]cnc2)C(O)=O
    )C1=O; c1c([nH]cn1)C[C@@H](C(=O)O)N2C(=O
    )C[C@@H](C2=O)N; O=C(O)C(N1C(=O)CC(C1=O)
    N)Cc2ncnc2; c1c([nH]cn1)CC(C(=O)O)N2C(=O
    )CC(C2=O)N; N[CH]1CC(=O)N([CH](Cc2[nH]cn
    c2)C(O)=O)C1=O    		 (2S)-2-[(3S)-3-amino-2,5-dioxopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid
    27107
    HD1    		 2 C24 H36 N4 O2 S InChI=1S/C24H36N4O2S/c1-3
    -10-31-23-19(4-5-20(25-23
    )28-8-6-27(2)7-9-28)22(29
    )26-21-17-11-16-12-18(21)
    15-24(30,13-16)14-17/h4-5
    ,16-18,21,30H,3,6-15H2,1-
    2H3,(H,26,29)/t16-,17-,18
    +,21-,24-;
    HCCPSOBZLRHGQN-OREAVBJWSA-N    		 CCCSc1nc(ccc1C(=O)NC2[CH]3CC4C[CH]2CC(O)
    (C4)C3)N5CCN(C)CC5; CCCSc1c(ccc(n1)N2CCN
    (CC2)C)C(=O)NC3[C@@H]4CC5C[C@H]3CC(C4)(C
    5)O; CCCSc1c(ccc(n1)N2CCN(CC2)C)C(=O)NC3
    C4CC5CC3CC(C5)(C4)O; CCCSc1nc(ccc1C(=O)N
    C2[C@H]3CC4C[C@@H]2CC(O)(C4)C3)N5CCN(C)C
    C5; O=C(NC3C2CC1CC3CC(O)(C1)C2)c4ccc(nc4
    SCCC)N5CCN(C)CC5    		 6-(4-methylpiperazin-1-yl)-N-[(1R,3S)-5-oxidanyl-2-adamantyl]-2-propylsulfanyl-pyridine-3-carboxamide
    27108
    HD2    		 9 C24 H34 N4 O3 InChI=1S/C24H34N4O3/c29-2
    2(27-20-16-7-14-8-17(20)1
    1-24(30,9-14)10-16)19-12-
    25-23(26-18-5-6-31-13-18)
    28-21(19)15-3-1-2-4-15/h1
    2,14-18,20,30H,1-11,13H2,
    (H,27,29)(H,25,26,28)/t14
    -,16-,17+,18-,20-,24-/m0/
    s1;
    VMTZDIHMLVWUQZ-GXLRSYGRSA-N    		 OC12CC3C[C@H](C1)C(NC(=O)c4cnc(N[C@H]5CC
    OC5)nc4C6CCCC6)[C@@H](C3)C2; OC12CC3C[CH
    ](C1)C(NC(=O)c4cnc(N[CH]5CCOC5)nc4C6CCCC
    6)[CH](C3)C2; O=C(NC3C2CC1CC3CC(O)(C1)C2
    )c4cnc(nc4C5CCCC5)NC6CCOC6; c1c(c(nc(n1)
    NC2CCOC2)C3CCCC3)C(=O)NC4C5CC6CC4CC(C6)(
    C5)O; c1c(c(nc(n1)N[C@H]2CCOC2)C3CCCC3)C
    (=O)NC4[C@@H]5CC6C[C@H]4CC(C5)(C6)O    		 4-cyclopentyl-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-2-[[(3S)-oxolan-3-yl]amino]pyrimidine-5-carboxamide
    27109
    HD3
    CHEMBL519587
    ZINC000005425329    		 2 C11 H14 N4 O5 InChI=1S/C11H14N4O5/c12-1
    1-13-8-4(9(19)14-11)1-2-1
    5(8)10-7(18)6(17)5(3-16)2
    0-10/h1-2,5-7,10,16-18H,3
    H2,(H3,12,13,14,19)/t5-,6
    -,7-,10-/m1/s1;
    JRYMOPZHXMVHTA-DAGMQNCNSA-N    		 c1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)CO)O)O
    ; c1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C
    @@H]([C@H](O3)CO)O)O; NC1=Nc2n(ccc2C(=O)
    N1)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O; NC
    1=Nc2n(ccc2C(=O)N1)[CH]3O[CH](CO)[CH](O)
    [CH]3O    		 2-azanyl-7-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
    27110
    HD4    		 9 C13 H26 N O13 P InChI=1S/C13H26NO13P/c1-5
    (17)14-9-12(21)11(20)8(3-
    16)27-13(9)26-7(2-15)10(1
    9)6(18)4-25-28(22,23)24/h
    6-13,15-16,18-21H,2-4H2,1
    H3,(H,14,17)(H2,22,23,24)
    /t6-,7+,8+,9+,10-,11+,12+
    ,13+/m0/s1;
    UTDJSTSCOBYMHN-SKCKNYEVSA-N    		 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1
    O[C@H](CO)[C@H]([C@H](COP(=O)(O)O)O)O)CO
    )O)O; CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)
    O[CH]1O[CH](CO)[CH](O)[CH](O)CO[P](O)(O)
    =O; CC(=O)NC1C(C(C(OC1OC(CO)C(C(COP(=O)(
    O)O)O)O)CO)O)O; CC(=O)N[C@@H]1[C@@H](O)[
    C@H](O)[C@@H](CO)O[C@H]1O[C@H](CO)[C@@H]
    (O)[C@@H](O)CO[P](O)(O)=O; C1(OC(CO)C(O)
    C(COP(O)(O)=O)O)C(NC(C)=O)C(C(C(O1)CO)O)
    O    		 4-O-[2-acetamido-2-deoxy-beta-D-glucopyranosyl]-1-O-phosphono-D-ribitol;
    4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-1-O-phosphono-D-ribitol;
    4-O-[2-acetamido-2-deoxy-beta-D-glucosyl]-1-O-phosphono-D-ribitol;
    4-O-[2-acetamido-2-deoxy-D-glucosyl]-1-O-phosphono-D-ribitol;
    4-O-[2-acetamido-2-deoxy-glucosyl]-1-O-phosphono-D-ribitol
    27111
    HD5
    CHEMBL4466682    		 2 C9 H10 B N O2 S InChI=1S/C9H10BNO2S/c11-5
    -6-1-2-8-7(3-6)4-9(14-8)1
    0(12)13/h1-4,12-13H,5,11H
    2;
    AMRAXCBFZWIMEQ-UHFFFAOYSA-N    		 NCc1ccc2sc(cc2c1)B(O)O; B(c1cc2cc(ccc2s1
    )CN)(O)O    		 [5-(aminomethyl)-1-benzothiophen-2-yl]boronic acid
    27112
    HD6
    ZINC000584905606    		 5 C37 H68 N7 O16 P3 S InChI=1S/C37H68N7O16P3S/c
    1-4-5-6-7-8-9-10-11-12-13
    -14-15-16-17-21-64-22-20-
    39-28(45)18-19-40-35(48)3
    2(47)37(2,3)24-57-63(54,5
    5)60-62(52,53)56-23-27-31
    (59-61(49,50)51)30(46)36(
    58-27)44-26-43-29-33(38)4
    1-25-42-34(29)44/h25-27,3
    0-32,36,46-47H,4-24H2,1-3
    H3,(H,39,45)(H,40,48)(H,5
    2,53)(H,54,55)(H2,38,41,4
    2)(H2,49,50,51)/t27-,30-,
    31-,32-,36-/m1/s1;
    HCCBNDDJPKNSLM-HNOUMJPASA-N    		 CCCCCCCCCCCCCCCCSCCNC(=O)CCNC(=O)[C@H](C
    (C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H](
    [C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(
    O)O)O; CCCCCCCCCCCCCCCCSCCNC(=O)CCNC(=O)
    [C@@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)O
    C[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=
    O)n2cnc3c(N)ncnc23; CCCCCCCCCCCCCCCCSCCN
    C(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O
    [P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](
    O)(O)=O)n2cnc3c(N)ncnc23; CCCCCCCCCCCCCC
    CCSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP
    (=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(
    =O)(O)O)O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{S})-4-[[3-(2-hexadecylsulfanylethylamino)-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate
    27113
    HD9
    CHEMBL406852
    ZINC000005998706    		 2 C11 H15 N5 O5 InChI=1S/C11H15N5O5/c1-20
    -9-5-8(14-11(12)15-9)16(3
    -13-5)10-7(19)6(18)4(2-17
    )21-10/h3-4,6-7,10,17-19H
    ,2H2,1H3,(H2,12,14,15)/t4
    -,6-,7-,10-/m1/s1;
    IXOXBSCIXZEQEQ-KQYNXXCUSA-N    		 COc1c2c(nc(n1)N)n(cn2)C3C(C(C(O3)CO)O)O;
    COc1c2c(nc(n1)N)n(cn2)[C@H]3[C@@H]([C@@
    H]([C@H](O3)CO)O)O; COc1nc(N)nc2n(cnc12)
    [CH]3O[CH](CO)[CH](O)[CH]3O; COc1nc(N)nc
    2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]
    3O    		 (2R,3R,4S,5R)-2-(2-azanyl-6-methoxy-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
    27114
    HDA
    CHEMBL331373
    DB02109
    ZINC000001482078    		 23 C3 H5 N O4 InChI=1S/C3H5NO4/c5-2-4(8
    )1-3(6)7/h2,8H,1H2,(H,6,7
    );
    URJHVPKUWOUENU-UHFFFAOYSA-N    		 ON(CC(O)=O)C=O; O=C(O)CN(O)C=O; C(C(=O)O
    )N(C=O)O    		 HADACIDIN
    27115
    HDB
    DB07887
    ZINC000169748505    		 1 C11 H16 B N3 O3 InChI=1S/C11H16BN3O3/c13-
    11(14)15-5-8-1-3-9(4-2-8)
    12-17-7-10(6-16)18-12/h1-
    4,10,16H,5-7H2,(H4,13,14,
    15)/t10-/m1/s1;
    IIZOWFNBOXPJES-SNVBAGLBSA-N    		 NC(=N)NCc1ccc(cc1)B2OC[CH](CO)O2; [H]/N=
    C(/N)\NCc1ccc(cc1)B2OC[C@H](O2)CO; OCC1O
    B(OC1)c2ccc(cc2)CNC(=[N@H])N; [H]N=C(N)N
    Cc1ccc(cc1)B2OCC(O2)CO; NC(=N)NCc1ccc(cc
    1)B2OC[C@@H](CO)O2    		 (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)BENZYL)GUANIDINE
    27116
    HDC
    DB03192
    ZINC000096095216    		 3 C31 H54 N7 O18 P3 S InChI=1S/C31H54N7O18P3S/c
    1-4-5-6-7-8-9-19(39)14-22
    (41)60-13-12-33-21(40)10-
    11-34-29(44)26(43)31(2,3)
    16-53-59(50,51)56-58(48,4
    9)52-15-20-25(55-57(45,46
    )47)24(42)30(54-20)38-18-
    37-23-27(32)35-17-36-28(2
    3)38/h17-20,24-26,30,39,4
    2-43H,4-16H2,1-3H3,(H,33,
    40)(H,34,44)(H,48,49)(H,5
    0,51)(H2,32,35,36)(H2,45,
    46,47)/t19-,20-,24-,25-,2
    6+,30-/m1/s1;
    HIVSMYZAMUNFKZ-PDQACDDGSA-N    		 O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(
    O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C
    3OP(=O)(O)O)CC(O)CCCCCCC; CCCCCCC[CH](O)
    CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[
    P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)
    [CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23; CCCC
    CCCC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP
    (=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncn
    c3N)O)OP(=O)(O)O)O)O; CCCCCCC[C@H](CC(=O
    )SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O)O;
    CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)
    [C@H](O)C(C)(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)ncnc23    		 3R-HYDROXYDECANOYL-COENZYME A;
    3R-HYDROXYDECANOYL-COA
    27117
    HDD    		 197 C34 H32 Fe N4 O5 InChI=1S/C34H32N4O5.Fe/c1
    -7-20-17(3)23-13-24-19(5)
    22(9-10-31(39)40)28(37-24
    )16-30-34(12-11-32(41)43-
    34)33(6,42)29(38-30)15-27
    -21(8-2)18(4)25(36-27)14-
    26(20)35-23;/h7-8,13-16,4
    2H,1-2,9-12H2,3-6H3,(H,39
    ,40);/q-4;+4/b23-13-,26-1
    4-,29-15-,30-16-;/t33-,34
    +;/m0./s1;
    UMGOPAWIGKFTRK-QQDQPIDJSA-N    		 Cc1c2n3c(c1CCC(=O)O)C=C4[C@]5(CCC(=O)O5)
    [C@@](C6=Cc7c(c(c8n7[Fe]3(N64)N9C(=C2)C(
    =C(C9=C8)C=C)C)C)C=C)(C)O; Cc1c(CCC(O)=O
    )c2C=C3N4C(=Cc5n6c(C=C7N8C(=Cc1n2[Fe]468
    )C(=C7C=C)C)c(C)c5C=C)[C](C)(O)[C]39CCC(
    =O)O9; Cc1c(CCC(O)=O)c2C=C3N4C(=Cc5n6c(C
    =C7N8C(=Cc1n2[Fe@]468)C(=C7C=C)C)c(C)c5C
    =C)[C@](C)(O)[C@@]39CCC(=O)O9; O=C(O)CCc
    1c(c2C=C7C(=C(\C=C)C6=Cc5c(c(\C=C)c4C=C9
    N3C(=Cc1n2[Fe]3(n45)N67)C8(OC(=O)CC8)C9(
    O)C)C)C)C; Cc1c2n3c(c1CCC(=O)O)C=C4C5(CC
    C(=O)O5)C(C6=Cc7c(c(c8n7[Fe]3(N64)N9C(=C
    2)C(=C(C9=C8)C=C)C)C)C=C)(C)O    		 CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE;
    HEME
    27118
    HDE    		 40 C34 H38 Fe N4 O5 InChI=1S/C34H38N4O5.Fe/c1
    -7-20-17(3)23-13-27-21(8-
    2)18(4)25(37-27)15-29-33(
    6,42)34(12-11-32(41)43-34
    )30(38-29)16-28-22(9-10-3
    1(39)40)19(5)24(36-28)14-
    26(20)35-23;/h15-16,42H,7
    -14H2,1-6H3,(H,39,40);/q-
    4;+4/b29-15-,30-16-;/t33-
    ,34+;/m0./s1;
    SQSYUADQFVTXKU-CAMYIWQSSA-N    		 CCc1c(c2n3c1Cc4c(c(c5n4[Fe]36n7c(c(c(c7C
    =C8N6C(=C5)[C@@]9([C@@]8(C)O)CCC(=O)O9)C
    )CC)C2)CCC(=O)O)C)C; CCc1c(C)c2Cc3n4c(C=
    C5[N@]6C(=Cc7n8c(Cc1n2[Fe@@]468)c(C)c7CC
    C(O)=O)[C@]9(CCC(=O)O9)[C@@]5(C)O)c(C)c3
    CC; CCc1c(C)c2Cc3n4c(C=C5[N]6C(=Cc7n8c(C
    c1n2[Fe]468)c(C)c7CCC(O)=O)[C]9(CCC(=O)O
    9)[C]5(C)O)c(C)c3CC; O=C(O)CCc9c(c4n6c9C
    =C8N5C(=Cc1c(c(c3n1[Fe]56n2c(c(c(c2C3)C)
    CC)C4)CC)C)C(O)(C)C87OC(=O)CC7)C; CCc1c(
    c2n3c1Cc4c(c(c5n4[Fe]36n7c(c(c(c7C=C8N6C
    (=C5)C9(C8(C)O)CCC(=O)O9)C)CC)C2)CCC(=O)
    O)C)C    		 CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE 17R, 18S
    27119
    HDF
    ZINC000103544532    		 8 C16 H17 N3 O7 InChI=1S/C16H17N3O7/c20-6
    -12(23)13(24)11(22)5-19-1
    0-4-8(21)2-1-7(10)3-9-14(
    19)17-16(26)18-15(9)25/h1
    -4,11-13,20-24H,5-6H2,(H,
    18,25,26)/t11-,12+,13+/m1
    /s1;
    AUEILLWDYUBWCM-AGIUHOORSA-N    		 c1cc2c(cc1O)N(C3=NC(=O)NC(=O)C3=C2)C[C@H
    ]([C@@H]([C@H](CO)O)O)O; O=C1C=3C(=NC(=O
    )N1)N(c2c(ccc(O)c2)C=3)CC(O)C(O)C(O)CO;
    OC[CH](O)[CH](O)[CH](O)CN1c2cc(O)ccc2C=C
    3C(=O)NC(=O)N=C13; c1cc2c(cc1O)N(C3=NC(=
    O)NC(=O)C3=C2)CC(C(C(CO)O)O)O; OC[C@H](O
    )[C@@H](O)[C@H](O)CN1c2cc(O)ccc2C=C3C(=O
    )NC(=O)N=C13    		 8-HYDROXY-10-(D-RIBO-2,3,4,5-TETRAHYDROXYPENTYL)-5-DEAZAISOALLOXAZINE
    27120
    HDG    		 2 C32 H42 N8 O5 InChI=1S/C32H42N8O5/c1-44
    -23-10-7-20(8-11-23)13-14
    -36-31(43)24(33)12-9-22(1
    7-35-16-21-5-3-2-4-6-21)1
    5-25-27(41)28(42)32(45-25
    )40-19-39-26-29(34)37-18-
    38-30(26)40/h2-8,10-11,18
    -19,22,24-25,27-28,32,35,
    41-42H,9,12-17,33H2,1H3,(
    H,36,43)(H2,34,37,38)/t22
    -,24+,25+,27+,28+,32+/m0/
    s1;
    ZLHYSNFCYFOANJ-DVTMEHRLSA-N    		 COc1ccc(cc1)CCNC(=O)[C@@H](CC[C@@H](C[C@
    @H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N
    )O)O)CNCc5ccccc5)N; COc1ccc(CCNC(=O)[CH]
    (N)CC[CH](CNCc2ccccc2)C[CH]3O[CH]([CH](O
    )[CH]3O)n4cnc5c(N)ncnc45)cc1; COc1ccc(cc
    1)CCNC(=O)C(CCC(CC2C(C(C(O2)n3cnc4c3ncnc
    4N)O)O)CNCc5ccccc5)N; COc1ccc(CCNC(=O)[C
    @H](N)CC[C@H](CNCc2ccccc2)C[C@H]3O[C@H](
    [C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)cc1; C
    (CNCc1ccccc1)(CC2C(O)C(C(O2)n3cnc4c3ncnc
    4N)O)CCC(C(=O)NCCc5ccc(OC)cc5)N    		 (2R,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-[(benzylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]hexanamide (non-preferred name);
    (R)-SKI-72
    27121
    HDH
    CHEMBL124267
    ZINC000000122698    		 7 C7 H8 N2 O2 InChI=1S/C7H8N2O2/c8-9-7(
    11)5-1-3-6(10)4-2-5/h1-4,
    10H,8H2,(H,9,11);
    ZMZGIVVRBMFZSG-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)NN)O; NNC(=O)c1ccc(O)cc1 4-oxidanylbenzohydrazide;
    4-hydroxybenzoic acid hydrazide
    27122
    HDI
    CHEMBL211769
    DB07888
    ZINC000100036051    		 6 C12 H13 N O4 InChI=1S/C12H13NO4/c1-16-
    12(15)7-10-6-11(13-17-10)
    8-2-4-9(14)5-3-8/h2-5,10,
    14H,6-7H2,1H3/t10-/m1/s1;
    AIXMJTYHQHQJLU-SNVBAGLBSA-N    		 COC(=O)C[CH]1CC(=NO1)c2ccc(O)cc2; COC(=O
    )C[C@H]1CC(=NO1)c2ccc(O)cc2; COC(=O)CC1C
    C(=NO1)c2ccc(cc2)O; O=C(OC)CC2ON=C(c1ccc
    (O)cc1)C2; COC(=O)C[C@H]1CC(=NO1)c2ccc(c
    c2)O    		 3-(4-HYDROXYPHENYL)-4,5-DIHYDRO-5-ISOXAZOLE-ACETIC ACID METHYL ESTER
    27123
    HDJ    		 14 C18 H15 F3 N2 InChI=1S/C18H15F3N2/c1-10
    -6-13(20)17(14(21)7-10)11
    -2-4-12(5-3-11)18-15(8-19
    )23-16(18)9-22/h2-7,15-16
    ,18,23H,8H2,1H3/t15-,16-,
    18+/m0/s1;
    OZFKPHFHTNQIQS-XYJFISCASA-N    		 Cc1cc(c(c(c1)F)c2ccc(cc2)[C@@H]3[C@@H](N
    [C@H]3C#N)CF)F; Cc1cc(c(c(c1)F)c2ccc(cc2
    )C3C(NC3C#N)CF)F; Cc1cc(F)c(c(F)c1)c2ccc
    (cc2)[C@@H]3[C@H](CF)N[C@H]3C#N; c3c(F)c
    (c2ccc(C1C(CF)NC1C#N)cc2)c(cc3C)F; Cc1cc
    (F)c(c(F)c1)c2ccc(cc2)[CH]3[CH](CF)N[CH]
    3C#N    		 (2R,3S,4R)-3-(2',6'-difluoro-4'-methyl[1,1'-biphenyl]-4-yl)-4-(fluoromethyl)azetidine-2-carbonitrile
    27124
    HDL
    ZINC000006416219    		 2 C5 H9 N O7 InChI=1S/C5H9NO7/c7-1(3(9
    )5(11)12)2(8)4(10)6-13/h1
    -3,7-9,13H,(H,6,10)(H,11,
    12)/t1-,2+,3+/m1/s1;
    DMGBHBFPSRKPBV-LAMMAJBHSA-N    		 ONC(=O)[CH](O)[CH](O)[CH](O)C(O)=O; ONC(
    =O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O; O=C
    (NO)C(O)C(O)C(O)C(=O)O; C(C(C(=O)NO)O)(C
    (C(=O)O)O)O; [C@@H]([C@@H](C(=O)NO)O)([C
    @@H](C(=O)O)O)O    		 D-arabinohydroxamic acid;
    D-arabinohydroxamate
    27125
    HDM
    DB04009    		 1 C36 H36 Fe N4 O4 InChI=1S/C36H36N4O4.Fe/c1
    -9-23-19(3)27-15-28-21(5)
    25(11-13-35(41)43-7)33(39
    -28)18-34-26(12-14-36(42)
    44-8)22(6)30(40-34)17-32-
    24(10-2)20(4)29(38-32)16-
    31(23)37-27;/h9-10,15-18H
    ,1-2,11-14H2,3-8H3;/q-4;+
    4/b27-15-,28-15-,29-16-,3
    0-17-,31-16-,32-17-,33-18
    -,34-18-;;
    BKKVXUGDBLTOLY-YPFLCKFZSA-N    		 Cc1c2n3c(c1CCC(=O)OC)C=C4C(=C(C5=Cc6c(c(
    c7n6[Fe]3(N54)N8C(=C2)C(=C(C8=C7)C=C)C)C
    )C=C)C)CCC(=O)OC; COC(=O)CCc1c(C)c2C=C3N
    4C(=Cc5n6c(C=C7N8C(=Cc1n2[Fe]468)C(=C7C)
    CCC(=O)OC)c(C=C)c5C)C(=C3C)C=C; COC(=O)C
    Cc1c(C)c2C=C3N4C(=Cc5n6c(C=C7N8C(=Cc1n2[
    Fe@@]468)C(=C7C)CCC(=O)OC)c(C=C)c5C)C(=C
    3C)C=C; O=C(OC)CCc4c(c2C=C8C(=C(\C=C)C7=
    Cc6c(c(c5C=C1C(=C(C=3N1[Fe](n2c4C=3)(n56
    )N78)CCC(=O)OC)C)\C=C)C)C)C    		 DIMETHYL PROPIONATE ESTER HEME
    27126
    HDN    		 1 C H4 N2 InChI=1S/CH4N2/c1-3-2/h2H
    ,1H3/b3-2-;
    JYXPWUYLZPYOAH-IHWYPQMZSA-N    		 [N@H]=NC; CN=N METHYLHYDRAZINE
    27127
    HDO    		 1 C12 H24 O2 InChI=1S/C12H24O2/c1-2-3-
    4-5-6-7-9-12(14)10-8-11-1
    3/h13H,2-11H2,1H3;
    ZWRNUBJKJQOMRO-UHFFFAOYSA-N    		 C(CCC(CCCCCCCC)=O)O; CCCCCCCCC(=O)CCCO 1-hydroxydodecan-4-one
    27128
    HDP    		 0 C12 H17 N2 O7 P InChI=1S/C12H17N2O7P/c1-7
    -5-14(12(17)13-11(7)16)9-
    3-2-8(10(15)4-9)6-21-22(1
    8,19)20/h2-3,5,8-10,15H,4
    ,6H2,1H3,(H,13,16,17)(H2,
    18,19,20)/t8-,9-,10+/m1/s
    1;
    PIQIDTLVJACCCC-BBBLOLIVSA-N    		 CC1=CN(C(=O)NC1=O)C2CC(C(C=C2)COP(=O)(O)
    O)O; CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@
    H](C=C2)COP(=O)(O)O)O; O=P(O)(O)OCC2C=CC
    (N1C=C(C(=O)NC1=O)C)CC2O; CC1=CN([C@H]2C
    [C@H](O)[C@@H](CO[P](O)(O)=O)C=C2)C(=O)N
    C1=O; CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(
    O)=O)C=C2)C(=O)NC1=O    		 [(1S,6S)-6-HYDROXY-4-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)CYCLOHEX-2-EN-1-YL]METHYL DIHYDROGEN PHOSPHATE
    27129
    HDQ    		 3 C14 H29 B N3 O5 InChI=1S/C14H29BN3O5/c16-
    14(13(19)20)10-18(9-12-5-
    1-2-7-17-12)8-11(14)4-3-6
    -15(21,22)23/h11-12,17,21
    -23H,1-10,16H2,(H,19,20)/
    q-1/t11-,12-,14-/m0/s1;
    UAQSNVVPOJZDTG-OBJOEFQTSA-N    		 [B-](CCCC1CN(CC1(C(=O)O)N)CC2CCCCN2)(O)(
    O)O; [B-](CCC[C@H]1CN(C[C@]1(C(=O)O)N)C[
    C@@H]2CCCCN2)(O)(O)O; N[C@]1(CN(C[C@@H]2
    CCCCN2)C[C@@H]1CCC[B-](O)(O)O)C(O)=O; N[
    C]1(CN(C[CH]2CCCCN2)C[CH]1CCC[B-](O)(O)O
    )C(O)=O    		 3-[(3~{S},4~{R})-4-azanyl-4-carboxy-1-[[(2~{S})-piperidin-2-yl]methyl]pyrrolidin-3-yl]propyl-tris(oxidanyl)boranuide
    27130
    HDR    		 1 C16 H34 O2 S InChI=1S/C16H34O2S/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-15-16-19(17)18/h2-16H2
    ,1H3,(H,17,18);
    HBTBNXFVJYRYGI-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCCS(O)=O; CCCCCCCCCCCCCCCC
    [S@](=O)O; CCCCCCCCCCCCCCCCS(=O)O    		 HEXADECANE-1-SULFINIC ACID
    27131
    HDS
    CHEMBL1208309
    DB02776
    ZINC000006845885    		 10 C16 H34 O3 S InChI=1S/C16H34O3S/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-15-16-20(17,18)19/h2-1
    6H2,1H3,(H,17,18,19);
    SSILHZFTFWOUJR-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCCS(=O)(=O)O; CCCCCCCCCCCC
    CCCC[S](O)(=O)=O; O=S(=O)(O)CCCCCCCCCCCC
    CCCC    		 1-HEXADECANOSULFONIC ACID
    27132
    HDT
    CHEMBL73303
    DB02197
    ZINC000001493866    		 1 C17 H14 N6 O2 S InChI=1S/C17H14N6O2S/c18-
    26(24,25)13-6-4-12(5-7-13
    )21-17-19-9-8-14(22-17)15
    -11-20-16-3-1-2-10-23(15)
    16/h1-11H,(H2,18,24,25)(H
    ,19,21,22);
    NKORVPQBJCGYEC-UHFFFAOYSA-N    		 c1ccn2c(c1)ncc2c3ccnc(n3)Nc4ccc(cc4)S(=O
    )(=O)N; N[S](=O)(=O)c1ccc(Nc2nccc(n2)c3c
    nc4ccccn34)cc1; O=S(=O)(N)c1ccc(cc1)Nc2n
    ccc(n2)c3cnc4ccccn34    		 4-[(4-IMIDAZO[1,2-A]PYRIDIN-3-YLPYRIMIDIN-2-YL)AMINO]BENZENESULFONAMIDE
    27133
    HDU
    CHEMBL99842
    DB02538    		 1 C14 H13 N5 O InChI=1S/C14H13N5O/c1-9-1
    3(19-8-4-3-5-12(19)16-9)1
    1-6-7-15-14(18-11)17-10(2
    )20/h3-8H,1-2H3,(H,15,17,
    18,20);
    ZCRPPLDDHBLUES-UHFFFAOYSA-N    		 Cc1c(n2ccccc2n1)c3ccnc(n3)NC(=O)C; CC(=O
    )Nc1nccc(n1)c2n3ccccc3nc2C; O=C(Nc1nccc(
    n1)c2c(nc3ccccn23)C)C    		 N-[4-(2-METHYLIMIDAZO[1,2-A]PYRIDIN-3-YL)-2-PYRIMIDINYL]ACETAMIDE
    27134
    HDV    		 16 C11 H17 F N5 O12 P3 InChI=1S/C11H17FN5O12P3/c
    1-4-15-9(13)7-10(16-4)17(
    3-14-7)11-6(12)8(18)5(27-
    11)2-26-31(22,23)29-32(24
    ,25)28-30(19,20)21/h3,5-6
    ,8,11,18H,2H2,1H3,(H,22,2
    3)(H,24,25)(H2,13,15,16)(
    H2,19,20,21)/t5-,6+,8-,11
    -/m1/s1;
    BGNIGZFVXIGOQD-WCGPTHBMSA-N    		 Cc1nc(N)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)
    O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@@H]3
    F)c2n1; Cc1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO
    P(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F)N; Cc1nc
    (N)c2ncn([CH]3O[CH](CO[P](O)(=O)O[P](O)(
    =O)O[P](O)(O)=O)[CH](O)[CH]3F)c2n1; Cc1n
    c(c2c(n1)n(cn2)[C@H]3[C@H]([C@@H]([C@H](
    O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F)N;
    O=P(OCC1OC(C(C1O)F)n3c2c(c(nc(n2)C)N)nc3
    )(O)OP(OP(O)(=O)O)(O)=O    		 9-{2-deoxy-2-fluoro-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}-2-me thyl-9H-purin-6-amine;
    Clofarabine-TRIPHOSPHATE
    27135
    HDW    		 0 C53 H93 N11 O20 S2 InChI=1S/C53H93N11O20S2/c
    65-28-35-85-39-50(72)54-2
    5-15-14-17-40(51(73)74)58
    -48(70)37-83-33-32-82-30-
    27-56-45(67)23-21-41(52(7
    5)76)57-46(68)24-22-42(53
    (77)78)59-49(71)38-84-34-
    31-81-29-26-55-44(66)20-1
    6-36-86(79,80)62-47(69)19
    -13-11-9-7-5-3-1-2-4-6-8-
    10-12-18-43-60-63-64-61-4
    3/h40-42,65H,1-39H2,(H,54
    ,72)(H,55,66)(H,56,67)(H,
    57,68)(H,58,70)(H,59,71)(
    H,62,69)(H,73,74)(H,75,76
    )(H,77,78)(H,60,61,63,64)
    /t40-,41+,42-/m0/s1;
    ZNHGNAMZXIGHTQ-ZMWLRIRSSA-N    		 C(CCCCCCCc1n[nH]nn1)CCCCCCCC(=O)NS(=O)(=
    O)CCCC(=O)NCCOCCOCC(=O)N[C@@H](CCC(=O)N[
    C@H](CCC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(
    =O)CSCCO)C(=O)O)C(=O)O)C(=O)O; OCCSCC(=O
    )NCCCC[CH](NC(=O)COCCOCCNC(=O)CC[CH](NC(
    =O)CC[CH](NC(=O)COCCOCCNC(=O)CCC[S](=O)(
    =O)NC(=O)CCCCCCCCCCCCCCCc1n[nH]nn1)C(O)=
    O)C(O)=O)C(O)=O; C(CCCCCCCc1n[nH]nn1)CCC
    CCCCC(=O)NS(=O)(=O)CCCC(=O)NCCOCCOCC(=O)
    NC(CCC(=O)NC(CCC(=O)NCCOCCOCC(=O)NC(CCCC
    NC(=O)CSCCO)C(=O)O)C(=O)O)C(=O)O; OCCSCC
    (=O)NCCCC[C@H](NC(=O)COCCOCCNC(=O)CC[C@@
    H](NC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CCC[
    S](=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1n[nH]nn
    1)C(O)=O)C(O)=O)C(O)=O    		 (2~{S})-6-[2-(2-hydroxyethylsulfanyl)ethanoylamino]-2-[2-[2-[2-[[(4~{R})-5-oxidanyl-5-oxidanylidene-4-[[(4~{S})-5-oxidanyl-5-oxidanylidene-4-[2-[2-[2-[4-[16-(2~{H}-1,2,3,4-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]ethanoylamino]pentanoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethanoylamino]hexanoic acid
    27136
    HDX
    ZINC000064746584    		 2 C8 H13 N O9 P2 InChI=1S/C8H13NO9P2/c10-7
    -6(2-4-18-20(15,16)17)1-3
    -9(8(7)11)5-19(12,13)14/h
    1,3,10H,2,4-5H2,(H2,12,13
    ,14)(H2,15,16,17);
    RMAJJEZWSTVCSS-UHFFFAOYSA-N    		 C1=CN(C(=O)C(=C1CCOP(=O)(O)O)O)CP(=O)(O)
    O; OC1=C(CCO[P](O)(O)=O)C=CN(C[P](O)(O)=
    O)C1=O; O=P(O)(O)OCCC=1C=CN(C(=O)C=1O)CP
    (=O)(O)O    		 ({3-hydroxy-2-oxo-4-[2-(phosphonooxy)ethyl]pyridin-1(2H)-yl}methyl)phosphonic acid
    27137
    HDY
    DB07889
    ZINC000002047516    		 1 C23 H26 N6 O2 InChI=1S/C23H26N6O2/c1-16
    -22(29-13-5-4-6-21(29)25-
    16)20-11-12-24-23(27-20)2
    6-17-7-9-19(10-8-17)31-15
    -18(30)14-28(2)3/h4-13,18
    ,30H,14-15H2,1-3H3,(H,24,
    26,27)/t18-/m0/s1;
    VCPXSBULBDYRLT-SFHVURJKSA-N    		 CN(C)C[C@H](O)COc1ccc(Nc2nccc(n2)c3n4ccc
    cc4nc3C)cc1; OC(CN(C)C)COc1ccc(cc1)Nc2nc
    cc(n2)c3c(nc4ccccn34)C; CN(C)C[CH](O)COc
    1ccc(Nc2nccc(n2)c3n4ccccc4nc3C)cc1; Cc1c
    (n2ccccc2n1)c3ccnc(n3)Nc4ccc(cc4)OC[C@H]
    (CN(C)C)O; Cc1c(n2ccccc2n1)c3ccnc(n3)Nc4
    ccc(cc4)OCC(CN(C)C)O    		 1-(DIMETHYLAMINO)-3-(4-{{4-(2-METHYLIMIDAZO[1,2-A]PYRIDIN-3-YL)PYRIMIDIN-2-YL]AMINO}PHENOXY)PROPAN-2-OL
    27138
    HDZ
    CHEMBL142438
    DB09152    		 8 N2 InChI=1S/N2/c1-2;
    IJGRMHOSHXDMSA-UHFFFAOYSA-N    		 N#N NITROGEN MOLECULE
    27139
    HE0
    ZINC000015894678    		 1 C17 H28 N4 O7 S InChI=1S/C17H28N4O7S/c1-1
    7(2)13(16(27)28)21-14(29-
    17)10(8-22)20-11(23)6-4-3
    -5-9(15(25)26)19-12(24)7-
    18/h8-10,13-14,21H,3-7,18
    H2,1-2H3,(H,19,24)(H,20,2
    3)(H,25,26)(H,27,28)/t9-,
    10+,13-,14+/m0/s1;
    GWAZTQMEPPXKKK-GIFSMMMISA-N    		 CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)CC
    CC[C@@H](C(=O)O)NC(=O)CN)C(=O)O)C; CC1(C
    (NC(S1)C(C=O)NC(=O)CCCCC(C(=O)O)NC(=O)CN
    )C(=O)O)C; CC1(C)S[C@@H](N[C@H]1C(O)=O)[
    C@H](NC(=O)CCCC[C@H](NC(=O)CN)C(O)=O)C=O
    ; O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)CCCCC
    (C(=O)O)NC(=O)CN; CC1(C)S[CH](N[CH]1C(O)
    =O)[CH](NC(=O)CCCC[CH](NC(=O)CN)C(O)=O)C
    =O    		 (2R,4S)-2-[(1R)-1-{[(6S)-6-carboxy-6-(glycylamino)hexanoyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
    Penicillin analog, bound/open form
    27140
    HE1
    CHEMBL77996
    DB07890    		 2 C10 H13 O4 P S InChI=1S/C10H13O4PS/c11-9
    -5-1-2-6-10(9)16-8-4-3-7-
    15(12,13)14/h1-3,5-7,11H,
    4,8H2,(H2,12,13,14)/b7-3+;
    GHNIEXOPSISMGX-XVNBXDOJSA-N    		 c1ccc(c(c1)O)SCC\C=C\P(=O)(O)O; Oc1ccccc
    1SCCC=C[P](O)(O)=O; O=P(O)(O)/C=C/CCSc1c
    cccc1O; c1ccc(c(c1)O)SCCC=CP(=O)(O)O; Oc
    1ccccc1SCC/C=C/[P](O)(O)=O    		 4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID
    27141
    HE2
    CHEMBL14085
    ZINC000001699882    		 4 C6 H14 O InChI=1S/C6H14O/c1-2-3-4-
    5-6-7/h7H,2-6H2,1H3;
    ZSIAUFGUXNUGDI-UHFFFAOYSA-N    		 CCCCCCO; OCCCCCC HEXAN-1-OL
    27142
    HE3
    DB03361
    ZINC000012503512    		 9 C14 H22 N4 O8 P2 S InChI=1S/C14H22N4O8P2S/c1
    -8-12(4-5-25-28(23,24)26-
    27(20,21)22)29-14(9(2)19)
    17-13-11(7-18(8)14)6-15-1
    0(3)16-13/h6,9,19H,4-5,7H
    2,1-3H3,(H,23,24)(H,15,16
    ,17)(H2,20,21,22)/t9-,14-
    /m0/s1;
    UQFVHIGKDHNMJT-XPTSAGLGSA-N    		 C[C@H](O)[C@]12Nc3nc(C)ncc3CN1C(=C(CCO[P
    @@](O)(=O)O[P](O)(O)=O)S2)C; Cc1ncc2c(n1
    )N[C@]3([N@@](C2)C(=C(S3)CCO[P@](=O)(O)O
    P(=O)(O)O)C)[C@H](C)O; Cc1ncc2c(n1)NC3(N
    (C2)C(=C(S3)CCOP(=O)(O)OP(=O)(O)O)C)C(C)
    O; O=P(O)(O)OP(=O)(O)OCCC=2SC3(Nc1nc(ncc
    1CN3C=2C)C)C(O)C; C[CH](O)[C]12Nc3nc(C)n
    cc3CN1C(=C(CCO[P](O)(=O)O[P](O)(O)=O)S2)
    C    		 2-HYDROXYETHYL DIHYDROTHIACHROME DIPHOSPHATE;
    2-{(9AS)-9A-[(1S)-1-HYDROXYETHYL]-2,7-DIMETHYL-9A,10-DIHYDRO-5H-PYRIMIDO[4,5-D][1,3]THIAZOLO[3,2-A]PYRIMIDIN-8-YL}ETHYL TRIHYDROGEN DIPHOSPHATE
    27143
    HE4
    CHEMBL273459
    ZINC000001666984    		 5 C7 H16 O InChI=1S/C7H16O/c1-2-3-4-
    5-6-7-8/h8H,2-7H2,1H3;
    BBMCTIGTTCKYKF-UHFFFAOYSA-N    		 OCCCCCCC; CCCCCCCO HEPTAN-1-OL
    27144
    HE5    		 2 C32 H34 N4 O4 Zn InChI=1S/C32H34N4O4.Zn/c1
    -17-11-22-14-27-19(3)23(7
    -9-31(37)39-5)29(35-27)16
    -30-24(8-10-32(38)40-6)20
    (4)28(36-30)15-26-18(2)12
    -21(34-26)13-25(17)33-22;
    /h12-17H,7-11H2,1-6H3;/q-
    4;+4/b22-14-,25-13-,28-15
    -,30-16-;;
    QTRUNGZFGQPYEG-XPUTWRDZSA-N    		 Cc1cc2n3c1C=C4C(=C(C5=Cc6c(c(c7n6[Zn@@]3
    (N45)N8C(=C7)CC(C8=C2)C)C)CCC(=O)OC)CCC(
    =O)OC)C; COC(=O)CCc1c(C)c2C=C3C[CH](C)C4
    =Cc5cc(C)c6C=C7N8C(=Cc1n2[Zn]8(N34)n56)C
    (=C7C)CCC(=O)OC; Cc1cc2n3c1C=C4C(=C(C5=C
    c6c(c(c7n6[Zn]3(N45)N8C(=C7)CC(C8=C2)C)C
    )CCC(=O)OC)CCC(=O)OC)C; COC(=O)CCc1c(C)c
    2C=C3C[C@H](C)C4=Cc5cc(C)c6C=C7N8C(=Cc1n
    2[Zn]8(N34)n56)C(=C7C)CCC(=O)OC    		 ZINC(II)-DEUTEROPORPHYRIN DIMETHYLESTER;
    ZND-DME
    27145
    HE6    		 1 C28 H24 Fe N4 O4 InChI=1S/C28H26N4O4.Fe/c1
    -11-13(3)19-8-21-15(5)25(
    27(33)34)23(31-21)10-24-2
    6(28(35)36)16(6)22(32-24)
    9-20-14(4)12(2)18(30-20)7
    -17(11)29-19;/h7-10H,1-6H
    3,(H4,29,30,31,32,33,34,3
    5,36);/q;+2/p-2/b17-7-,18
    -7-,19-8-,20-9-,21-8-,22-
    9-,23-10-,24-10-;;
    RFDMLTBFXDEWRD-ZTZLPJICSA-L    		 CC1=C(C)C2=NC1=Cc3n4[Fe][N]5C(=C2)C(=C(C
    (O)=O)C5=CC6=NC(=Cc4c(C)c3C)C(=C6C(O)=O)
    C)C; Cc1c(c2n3c1C=C4C(=C(C5=[N]4[Fe]36[N
    ]7=C(C=C8N6C(=C5)C(=C8C(=O)O)C)C(=C(C7=C
    2)C)C(=O)O)C)C)C; CC1=C(C)C2=NC1=Cc3n4[F
    e][N@@]5C(=C2)C(=C(C(O)=O)C5=CC6=NC(=Cc4
    c(C)c3C)C(=C6C(O)=O)C)C    		 6,7-DICARBOXYL-1,2,3,4,5,8-HEXAMETHYLHEMIN
    27146
    HE7
    CHEMBL1233274
    DB07891
    ZINC000004026838    		 4 C22 H28 O5 InChI=1S/C22H28O5/c1-22-1
    1-10-16-15-5-3-14(23)12-1
    3(15)2-4-17(16)18(22)6-7-
    19(22)27-21(26)9-8-20(24)
    25/h3,5,12,16-19,23H,2,4,
    6-11H2,1H3,(H,24,25)/t16-
    ,17-,18+,19+,22+/m1/s1;
    YJPIDPAGJSWWBE-FNIAAEIWSA-N    		 C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1
    CC[C@@H]2OC(=O)CCC(=O)O)O; CC12CCC3c4ccc
    (cc4CCC3C1CCC2OC(=O)CCC(=O)O)O; C[C]12CC
    [CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[CH]2OC(
    =O)CCC(O)=O; O=C(O)CCC(=O)OC4CCC3C2C(c1c
    cc(O)cc1CC2)CCC34C; C[C@]12CC[C@H]3[C@@H
    ](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2OC(=O)C
    CC(O)=O    		 4-{[(14beta,17alpha)-3-hydroxyestra-1,3,5(10)-trien-17-yl]oxy}-4-oxobutanoic acid;
    1,3,5(10)-Estratrien-3-[(17beta)-diol]-17-hemisuccinate;
    (17beta-Estradiol)-17-hemisuccinate
    27147
    HE8    		 3 C8 H18 B N2 O5 InChI=1S/C8H18BN2O5/c10-8
    (7(12)13)5-11-4-6(8)2-1-3
    -9(14,15)16/h6,11,14-16H,
    1-5,10H2,(H,12,13)/q-1/t6
    -,8-/m0/s1;
    JNNZQSJBRFVUJB-XPUUQOCRSA-N    		 N[C@]1(CNC[C@@H]1CCC[B-](O)(O)O)C(O)=O;
    [B-](CCC[C@H]1CNC[C@]1(C(=O)O)N)(O)(O)O;
    [B-](CCCC1CNCC1(C(=O)O)N)(O)(O)O; N[C]1
    (CNC[CH]1CCC[B-](O)(O)O)C(O)=O    		 3-[(3~{S},4~{R})-4-azanyl-4-carboxy-pyrrolidin-3-yl]propyl-tris(oxidanyl)boranuide
    27148
    HE9
    CHEMBL486027
    ZINC000000405329    		 3 C8 H8 O4 InChI=1S/C8H8O4/c1-12-8(1
    1)5-2-3-6(9)7(10)4-5/h2-4
    ,9-10H,1H3;
    CUFLZUDASVUNOE-UHFFFAOYSA-N    		 COC(=O)c1ccc(c(c1)O)O; COC(=O)c1ccc(O)c(
    O)c1    		 methyl 3,4-bis(oxidanyl)benzoate
    27149
    HEA    		 821 C49 H56 Fe N4 O6 InChI=1S/C49H58N4O6.Fe/c1
    -9-34-31(6)39-25-45-49(46
    (55)18-12-17-30(5)16-11-1
    5-29(4)14-10-13-28(2)3)33
    (8)40(52-45)24-44-37(27-5
    4)36(20-22-48(58)59)43(53
    -44)26-42-35(19-21-47(56)
    57)32(7)38(51-42)23-41(34
    )50-39;/h9,13,15,17,23-27
    ,46,55H,1,10-12,14,16,18-
    22H2,2-8H3,(H4,50,51,52,5
    3,54,56,57,58,59);/q;+2/p
    -2/b29-15+,30-17+,38-23-,
    39-25-,40-24-,41-23-,42-2
    6-,43-26-,44-24-,45-25-;/
    t46-;/m0./s1;
    ZGGYGTCPXNDTRV-PRYGPKJJSA-L    		 Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]
    7=C(C=C8N6C(=C5)C(=C8C=O)CCC(=O)O)C(=C(C
    7=C2)[C@H](CC/C=C(\C)/CC/C=C(\C)/CCC=C(C
    )C)O)C)CCC(=O)O)C; CC(C)=CCC/C(C)=C/CC/C
    (C)=C/CC[C@H](O)C1=C(C)C2=N3|[Fe]45|N6=C
    (C=c7n4c(=C2)c(C=O)c7CCC(O)=O)C(=C(C)C6=
    Cc8n5c(C=C13)c(C)c8C=C)CCC(O)=O; CC(C)=C
    CCC(C)=CCCC(C)=CCC[CH](O)C1=C(C)C2=N3|[F
    e]45|N6=C(C=c7n4c(=C2)c(C=O)c7CCC(O)=O)C
    (=C(C)C6=Cc8n5c(C=C13)c(C)c8C=C)CCC(O)=O
    ; Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[
    N]7=C(C=C8N6C(=C5)C(=C8C=O)CCC(=O)O)C(=C
    (C7=C2)C(CCC=C(C)CCC=C(C)CCC=C(C)C)O)C)C
    CC(=O)O)C; O=C(O)CCC1=C(C2=Cc4c(c(c3C=C5
    C(=C(C=6C=C7C(C=O)=C(C8=CC1=N2[Fe](n34)(
    N5=6)N78)CCC(=O)O)C)C(O)CC\C=C(/C)CC\C=C
    (/C)CC\C=C(/C)C)C)/C=C)C    		 HEME-A
    27150
    HEB    		 96 C34 H34 Fe N4 O4 InChI=1S/C34H36N4O4.Fe/c1
    -7-21-17(3)25-13-26-19(5)
    23(9-11-33(39)40)31(37-26
    )16-32-24(10-12-34(41)42)
    20(6)28(38-32)15-30-22(8-
    2)18(4)27(36-30)14-29(21)
    35-25;/h8,13-16H,2,7,9-12
    H2,1,3-6H3,(H4,35,36,37,3
    8,39,40,41,42);/q;+2/p-2/
    b25-13-,26-13-,27-14-,28-
    15-,29-14-,30-15-,31-16-,
    32-16-;;
    NEGHHAJBRZGUAY-RGGAHWMASA-L    		 CCC1=C(C)C2=NC1=Cc3n4[Fe][N]5C(=C2)C(=C(
    CCC(O)=O)C5=CC6=NC(=Cc4c(C=C)c3C)C(=C6CC
    C(O)=O)C)C; CCC1=C(C)C2=NC1=Cc3n4[Fe][N@
    @]5C(=C2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(C
    =C)c3C)C(=C6CCC(O)=O)C)C; CCC1=C(C2=[N]3
    C1=Cc4c(c(c5n4[Fe]36[N]7=C(C=C8N6C(=C2)C
    (=C8CCC(=O)O)C)C(=C(C7=C5)C)CCC(=O)O)C=C
    )C)C    		 HEME B/C;
    HYBRID BETWEEN B AND C TYPE HEMES (PROTOPORPHYRIN IX CONTAINING FE)
    27151
    HEC    		 5071 C34 H34 Fe N4 O4 InChI=1S/C34H34N4O4.Fe/c1
    -7-21-17(3)25-13-26-19(5)
    23(9-11-33(39)40)31(37-26
    )16-32-24(10-12-34(41)42)
    20(6)28(38-32)15-30-22(8-
    2)18(4)27(36-30)14-29(21)
    35-25;/h7-8,13-16H,9-12H2
    ,1-6H3,(H,39,40)(H,41,42)
    ;/q-4;+4/b21-7?,22-8?,26-
    13-,29-14-,30-15-,31-16-;;
    HXQIYSLZKNYNMH-LJNAALQVSA-N    		 O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C
    (\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CC
    C(=O)O)C)=C/C)C)C)C; CC=C1C(=C2C=C3C(=CC
    )C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O
    )C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C; C\C=C1
    /C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C
    /C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C
    )CCC(O)=O)C; CC=C1C(=C2C=C3N4C(=Cc5n6c(C
    =C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CC
    C(O)=O)C(=C3C)CCC(O)=O)C    		 HEME C
    27152
    HED
    CHEMBL1233278
    DB02486
    ZINC000001665970    		 0 C4 H10 O2 S2 InChI=1S/C4H10O2S2/c5-1-3
    -7-8-4-2-6/h5-6H,1-4H2;
    KYNFOMQIXZUKRK-UHFFFAOYSA-N    		 C(CSSCCO)O; OCCSSCCO 2-HYDROXYETHYL DISULFIDE
    27153
    HEE
    CHEMBL119521
    DB04321
    ZINC000005973159    		 10 C8 H19 O3 P InChI=1S/C8H19O3P/c1-3-5-
    6-7-8-12(9,10)11-4-2/h3-8
    H2,1-2H3,(H,9,10);
    XPLOQMVUXWZLET-UHFFFAOYSA-N    		 CCCCCCP(=O)(O)OCC; CCCCCC[P@](=O)(O)OCC;
    CCCCCC[P](O)(=O)OCC; O=P(O)(OCC)CCCCCC;
    CCCCCC[P@@](O)(=O)OCC    		 N-HEXYLPHOSPHONATE ETHYL ESTER
    27154
    HEF
    CHEMBL31871
    DB07892
    ZINC000006143164    		 1 C14 H16 N2 O4 S InChI=1S/C14H16N2O4S/c1-1
    0-12(18)15-14(19)16(9-20-
    8-7-17)13(10)21-11-5-3-2-
    4-6-11/h2-6,17H,7-9H2,1H3
    ,(H,15,18,19);
    HDMHBHNRWDNNCD-UHFFFAOYSA-N    		 CC1=C(N(C(=O)NC1=O)COCCO)Sc2ccccc2; O=C2
    C(=C(Sc1ccccc1)N(C(=O)N2)COCCO)C; CC1=C(
    Sc2ccccc2)N(COCCO)C(=O)NC1=O    		 1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL THIOTHYMINE
    27155
    HEG    		 4 C34 H32 Mg N4 O4 InChI=1S/C34H34N4O4.Mg/c1
    -7-21-17(3)25-13-26-19(5)
    23(9-11-33(39)40)31(37-26
    )16-32-24(10-12-34(41)42)
    20(6)28(38-32)15-30-22(8-
    2)18(4)27(36-30)14-29(21)
    35-25;/h7-8,13-16H,1-2,9-
    12H2,3-6H3,(H4,35,36,37,3
    8,39,40,41,42);/q;+4/p-2/
    b25-13-,26-13-,27-14-,28-
    15-,29-14-,30-15-,31-16-,
    32-16-;;
    WRTULUUAJAPTAR-RGGAHWMASA-L    		 Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mg@]47n2c(c1C
    CC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C)C
    =C)C(=C3C=C)C; Cc1c(CCC(O)=O)c2C=C3C(=C(
    C)C4=[N+]3[Mg]56n2c1C=C7C(=C(C)C(=[N+]57
    )C=C8[N]6C(=C4)C(=C8C=C)C)C=C)CCC(O)=O;
    Cc1c(CCC(O)=O)c2C=C3C(=C(C)C4=[N@@+]3[Mg
    ]56n2c1C=C7C(=C(C)C(=[N@@+]57)C=C8[N@@]6
    C(=C4)C(=C8C=C)C)C=C)CCC(O)=O; Cc1c2cc3[
    n+]4c(cc5c(c(c6n5[Mg]47n2c(c1CCC(=O)O)cc
    8[n+]7c(c6)C(=C8CCC(=O)O)C)C)C=C)C(=C3C=
    C)C    		 PROTOPORPHYRIN IX CONTAINING MG
    27156
    HEH    		 0 C41 H52 N2 O11 InChI=1S/C41H50N2O11/c1-1
    6-11-22-30(37-28(16)24(44
    )14-27(53-37)41(6)39(54-4
    1)36-18(3)52-36)35(48)31-
    29(34(22)47)20(25-13-23(4
    2(7)8)32(45)17(2)50-25)12
    -21(33(31)46)26-15-40(5,4
    3(9)10)38(49)19(4)51-26/h
    11-12,14,17-19,23,25-26,3
    2,36,38-39,45-46,49H,13,1
    5H2,1-10H3/p+2/t17-,18+,1
    9+,23-,25-,26-,32-,36-,38
    -,39+,40+,41+/m1/s1;
    RZOFHOWMWMTHDX-KCOMYAKUSA-P    		 C[C@H]1O[C@H](C[C@H]([C@@H]1O)[NH+](C)C)
    c2cc([C@H]3C[C@@](C)([C@H](O)[C@H](C)O3)
    [NH+](C)C)c(O)c4C(=O)c5c6OC(=CC(=O)c6c(C
    )cc5C(=O)c24)[C@]7(C)O[C@H]7[C@@H]8O[C@H
    ]8C; Cc1cc2c(c3c1C(=O)C=C(O3)C4(C(O4)C5C
    (O5)C)C)C(=O)c6c(c(cc(c6O)C7CC(C(C(O7)C)
    O)(C)[NH+](C)C)C8CC(C(C(O8)C)O)[NH+](C)C
    )C2=O; Cc1cc2c(c3c1C(=O)C=C(O3)[C@]4([C@
    @H](O4)[C@H]5[C@@H](O5)C)C)C(=O)c6c(c(cc
    (c6O)[C@H]7C[C@]([C@@H]([C@@H](O7)C)O)(C
    )[NH+](C)C)[C@H]8C[C@H]([C@@H]([C@H](O8)
    C)O)[NH+](C)C)C2=O; C[CH]1O[CH](C[CH]([C
    H]1O)[NH+](C)C)c2cc([CH]3C[C](C)([CH](O)
    [CH](C)O3)[NH+](C)C)c(O)c4C(=O)c5c6OC(=C
    C(=O)c6c(C)cc5C(=O)c24)[C]7(C)O[CH]7[CH]
    8O[CH]8C; O=C2c1c(cc(c(O)c1C(=O)c4c2cc(c
    3C(=O)C=C(Oc34)C6(OC6C5OC5C)C)C)C7OC(C)C
    (O)C(C)(C7)[NH+](C)C)C8OC(C)C(O)C([NH+](
    C)C)C8    		 HEDAMYCIN
    27157
    HEI    		 1 C21 H29 N5 O4 InChI=1S/C21H29N5O4/c1-2-
    15-18(19(22)25-21(23)24-1
    5)30-13-5-12-29-17-7-4-3-
    6-16(17)26-10-8-14(9-11-2
    6)20(27)28/h3-4,6-7,14H,2
    ,5,8-13H2,1H3,(H,27,28)(H
    4,22,23,24,25);
    NPVGDVKBVUITFR-UHFFFAOYSA-N    		 CCc1nc(N)nc(N)c1OCCCOc1ccccc1N1CCC(CC1)C
    (=O)O; CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2N3
    CCC(CC3)C(=O)O; CCc1nc(N)nc(N)c1OCCCOc2c
    cccc2N3CCC(CC3)C(O)=O    		 1-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)piperidine-4-carboxylic acid
    27158
    HEJ
    CHEMBL4441501
    ZINC000011726744    		 6 C10 H16 N5 O13 P3 InChI=1S/C10H16N5O13P3/c1
    1-8-5-9(13-2-12-8)15(3-14
    -5)10-7(17)6(16)4(26-10)1
    -25-30(21,22)28-31(23,24)
    27-29(18,19)20/h2-4,6-7,1
    0,16-17H,1H2,(H,21,22)(H,
    23,24)(H2,11,12,13)(H2,18
    ,19,20)/t4-,6-,7+,10-/m1/
    s1;
    ZKHQWZAMYRWXGA-UHTZMRCNSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OP(=O)(O)O)O)O)N; c1nc(c2c(n1)n(
    cn2)[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(
    O)OP(=O)(O)OP(=O)(O)O)O)O)N; Nc1ncnc2n(c
    nc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O
    [P](O)(O)=O)[CH](O)[CH]3O; Nc1ncnc2c1ncn
    2C3OC(COP(O)(=O)OP(O)(=O)OP(O)(=O)O)C(O)
    C3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P]
    (O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)
    [C@@H]3O    		 9-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}-9H-purin-6-amine;
    Vidarabine-TRIPHOSPHATE
    27159
    HEK    		 0 C25 H30 N12 O8 InChI=1S/C25H30N12O8/c1-1
    3(39)28-7-23(42)31-17(12-
    38)8-36-10-19(32-34-36)14
    -2-15(4-16(3-14)25(44)45)
    20-11-37(35-33-20)9-18(26
    )24(43)30-6-22(41)29-5-21
    (27)40/h2-4,10-12,17-18H,
    5-9,26H2,1H3,(H2,27,40)(H
    ,28,39)(H,29,41)(H,30,43)
    (H,31,42)(H,44,45)/t17-,1
    8-/m0/s1;
    YGGHQLWFDQBKHZ-ROUUACIJSA-N    		 CC(=O)NCC(=O)NC(Cn1cc(nn1)c2cc(cc(c2)C(=
    O)O)c3cn(nn3)CC(C(=O)NCC(=O)NCC(=O)N)N)C
    =O; CC(=O)NCC(=O)N[CH](Cn1cc(nn1)c2cc(cc
    (c2)c3cn(C[CH](N)C(=O)NCC(=O)NCC(N)=O)nn
    3)C(O)=O)C=O; CC(=O)NCC(=O)N[C@@H](Cn1cc
    (nn1)c2cc(cc(c2)C(=O)O)c3cn(nn3)C[C@@H](
    C(=O)NCC(=O)NCC(=O)N)N)C=O; CC(=O)NCC(=O
    )N[C@@H](Cn1cc(nn1)c2cc(cc(c2)c3cn(C[C@H
    ](N)C(=O)NCC(=O)NCC(N)=O)nn3)C(O)=O)C=O    		 3-[1-[(2~{S})-2-(2-acetamidoethanoylamino)-3-oxidanylidene-propyl]-1,2,3-triazol-4-yl]-5-[1-[(2~{S})-2-azanyl-3-[[2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-2-oxidanylidene-ethyl]amino]-3-oxidanylidene-propyl]-1,2,3-triazol-4-yl]benzoic acid
    27160
    HEL
    DB03820    		 1 C17 H25 N4 O7 S InChI=1S/C17H26N4O7S/c1-1
    7(2)12(16(27)28)21-13(24)
    11(14(21)29-17)20-9(22)6-
    4-3-5-8(15(25)26)19-10(23
    )7-18/h8,11-12,14H,3-7,18
    H2,1-2H3,(H,19,23)(H,20,2
    2)(H,25,26)(H,27,28)/p-1/
    t8-,11+,12-,14+/m0/s1;
    LDJWRKFRKCXUDO-RBQWDTSBSA-M    		 CC1(C(N2C(S1)C(C2=O)NC(=O)CCCCC(C(=O)[O-
    ])NC(=O)C[NH3+])C(=O)[O-])C; O=C([O-])C1
    N2C(=O)C(NC(=O)CCCCC(C([O-])=O)NC(=O)C[N
    H3+])C2SC1(C)C; CC1([C@@H](N2[C@H](S1)[C
    @@H](C2=O)NC(=O)CCCC[C@@H](C(=O)[O-])NC(
    =O)C[NH3+])C(=O)[O-])C; CC1(C)S[C@@H]2[C
    @H](NC(=O)CCCC[C@H](NC(=O)C[NH3+])C([O-]
    )=O)C(=O)N2[C@H]1C([O-])=O; CC1(C)S[CH]2
    [CH](NC(=O)CCCC[CH](NC(=O)C[NH3+])C([O-]
    )=O)C(=O)N2[CH]1C([O-])=O    		 (2S,5R,6R)-6-{[(6R)-6-(GLYCYLAMINO)-7-OXIDO-7-OXOHEPTANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLATE
    27161
    HEM
    DB18267    		 16212 C34 H32 Fe N4 O4 InChI=1S/C34H34N4O4.Fe/c1
    -7-21-17(3)25-13-26-19(5)
    23(9-11-33(39)40)31(37-26
    )16-32-24(10-12-34(41)42)
    20(6)28(38-32)15-30-22(8-
    2)18(4)27(36-30)14-29(21)
    35-25;/h7-8,13-16H,1-2,9-
    12H2,3-6H3,(H4,35,36,37,3
    8,39,40,41,42);/q;+2/p-2/
    b25-13-,26-13-,27-14-,28-
    15-,29-14-,30-15-,31-16-,
    32-16-;;
    KABFMIBPWCXCRK-RGGAHWMASA-L    		 Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]
    36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=
    C2)C)C=C)C)CCC(=O)O; CC1=C(CCC(O)=O)C2=C
    c3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c
    (C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C; C=1c
    3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(
    C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C
    )C)\C=C)C)C)CCC(=O)O    		 PROTOPORPHYRIN IX CONTAINING FE;
    HEME
    27162
    HEN
    ZINC000103544596    		 24 C13 H18 N2 O10 P2 InChI=1S/C13H18N2O10P2/c1
    -8-12(16)10(9(5-14-8)7-25
    -27(22,23)24)6-15-11(13(1
    7)18)3-2-4-26(19,20)21/h2
    -3,5,16H,4,6-7H2,1H3,(H,1
    7,18)(H2,19,20,21)(H2,22,
    23,24)/b3-2+,15-11+;
    VKWJKURKEYQKKW-ZCOJICPHSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(CN=C(\C=C\C[P](O)
    (O)=O)C(O)=O)c1O; Cc1c(c(c(cn1)COP(=O)(O
    )O)C/N=C(\C=C\CP(=O)(O)O)/C(=O)O)O; Cc1n
    cc(CO[P](O)(O)=O)c(CN=C(C=CC[P](O)(O)=O)
    C(O)=O)c1O; O=P(O)(O)C/C=C/C(=N\Cc1c(cnc
    (c1O)C)COP(=O)(O)O)C(=O)O; Cc1c(c(c(cn1)
    COP(=O)(O)O)CN=C(C=CCP(=O)(O)O)C(=O)O)O    		 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-IMINO]-5-PHOSPHONO-PENT-3-ENOIC ACID
    27163
    HEO    		 21 C49 H58 Fe N4 O5 InChI=1S/C49H60N4O5.Fe/c1
    -10-35-31(6)40-26-45-49(4
    6(54)19-13-18-30(5)17-12-
    16-29(4)15-11-14-28(2)3)3
    4(9)41(53-45)24-38-32(7)3
    6(20-22-47(55)56)43(51-38
    )27-44-37(21-23-48(57)58)
    33(8)39(52-44)25-42(35)50
    -40;/h10,14,16,18,24-27,4
    6,54H,1,11-13,15,17,19-23
    H2,2-9H3,(H4,50,51,52,53,
    55,56,57,58);/q;+4/p-2/b2
    9-16+,30-18-,38-24-,39-25
    -,40-26-,41-24-,42-25-,43
    -27-,44-27-,45-26-;/t46-;
    /m0./s1;
    FRKORVCRVCLRBA-BZKSIRDQSA-L    		 Cc1c2cc3[n+]4c(cc5c(c(c6n5[Fe]47n2c(c1CC
    C(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C=C)
    C)C(=C3C)C(CCC=C(C)CCC=C(C)CCC=C(C)C)O;
    CC(C)=CCCC(C)=CCCC(C)=CCC[CH](O)C1=C(C)C
    2=[N+]3C1=Cc4n5c(C=C6C(=C(CCC(O)=O)C7=[N
    +]6[Fe]35[N]8C(=C2)C(=C(CCC(O)=O)C8=C7)C
    )C)c(C=C)c4C; [Fe]321N4C5=CC8=[N+]1C(=Cc
    7n2c(C=C6[N+]3=C(C=C4C(=C5CCC(=O)O)C)C(=
    C6C(O)CC\C=C(/CC\C=C(\CC\C=C(\C)C)C)C)C)
    c(c7\C=C)C)C(=C8CCC(=O)O)C; CC(C)=CCC/C(
    C)=C/CC/C(C)=C/CC[C@H](O)C1=C(C)C2=[N@@+
    ]3C1=Cc4n5c(C=C6C(=C(CCC(O)=O)C7=[N@@+]6
    [Fe@]35[N@]8C(=C2)C(=C(CCC(O)=O)C8=C7)C)
    C)c(C=C)c4C; Cc1c2cc3[n+]4c(cc5c(c(c6n5[
    Fe]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CC
    C(=O)O)C)C=C)C)C(=C3C)[C@H](CC/C=C(/C)\C
    CC=C(C)CCC=C(C)C)O    		 HEME O
    27164
    HEP
    DB07893
    ZINC000003874662    		 4 C15 H22 N O6 P InChI=1S/C15H22NO6P/c1-2-
    3-9-14(16-13(17)10-11-15(
    18)19)23(20,21)22-12-7-5-
    4-6-8-12/h4-8,14H,2-3,9-1
    1H2,1H3,(H,16,17)(H,18,19
    )(H,20,21)/t14-/m1/s1;
    FJQWWGCHPFSERW-CQSZACIVSA-N    		 CCCCC(NC(=O)CCC(=O)O)P(=O)(O)Oc1ccccc1;
    CCCC[CH](NC(=O)CCC(O)=O)[P](O)(=O)Oc1ccc
    cc1; O=P(Oc1ccccc1)(O)C(NC(=O)CCC(=O)O)C
    CCC; CCCC[C@H](NC(=O)CCC(O)=O)[P@](O)(=O
    )Oc1ccccc1; CCCC[C@H](NC(=O)CCC(=O)O)[P@
    @](=O)(O)Oc1ccccc1    		 PHENYL[1-(N-SUCCINYLAMINO)PENTYL]PHOSPHONATE
    27165
    HEQ    		 0 C40 H54 O2 InChI=1S/C40H54O2/c1-29(1
    7-13-19-31(3)21-23-36-33(
    5)27-35(41)28-40(36,9)10)
    15-11-12-16-30(2)18-14-20
    -32(4)22-24-37-34(6)38(42
    )25-26-39(37,7)8/h11-24,3
    5,41H,25-28H2,1-10H3/b12-
    11+,17-13+,18-14+,23-21+,
    24-22+,29-15+,30-16+,31-1
    9+,32-20+/t35-/m0/s1;
    ZRCXVNZZDQGBQT-YGHCRLPZSA-N    		 CC1=C(\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\
    C=C\C=C(C)\C=C\C2=C(C)C(=O)CCC2(C)C)C(C)
    (C)C[C@@H](O)C1; CC1(C)CC(O)CC(C)=C1\C=C
    \C(C)=C\C=C\C(C)=C\C=C\C=C(/C)\C=C\C=C(/
    C)\C=C\C2=C(C)C(=O)CCC2(C)C; CC1=C(C(C[C
    @H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C
    (\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)CCC2(C)C)
    C)/C)/C; CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=C
    C(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)CCC2(
    C)C)C)C)C; CC1=C(C=CC(C)=CC=CC(C)=CC=CC=
    C(C)C=CC=C(C)C=CC2=C(C)C(=O)CCC2(C)C)C(C
    )(C)C[CH](O)C1    		 3-[18-(4-HYDROXY-2,6,6-TRIMETHYL-CYCLOHEX-1-ENYL)-3,7,12,16-TETRAMETHYL-OCTADECA-1,3,5,7,9,11,13,15, 17-NONAENYL]-2,4,4-TRIMETHYL-CYCLOHEX-2-ENONE;
    3-HYDROXYECHINENONE
    27166
    HER
    CHEMBL5288812    		 2 C16 H12 O8 InChI=1S/C16H12O8/c1-23-7
    -4-8(17)12-11(5-7)24-16(1
    5(22)14(12)21)6-2-9(18)13
    (20)10(19)3-6/h2-5,17-20,
    22H,1H3;
    BDZXSHDKBKYQKJ-UHFFFAOYSA-N    		 COc1cc(c2c(c1)OC(=C(C2=O)O)c3cc(c(c(c3)O
    )O)O)O; COc1cc(O)c2C(=O)C(=C(Oc2c1)c3cc(
    O)c(O)c(O)c3)O    		 7-methoxy-3,5-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]chromen-4-one
    27167
    HES    		 1 C34 H34 N4 O4 Zn InChI=1S/C34H34N4O4.Zn/c1
    -7-21-17(3)25-13-26-19(5)
    23(9-11-33(39)40)31(37-26
    )16-32-24(10-12-34(41)42)
    20(6)28(38-32)15-30-22(8-
    2)18(4)27(36-30)14-29(21)
    35-25;/h7-8,13-16H,9-12H2
    ,1-6H3,(H,39,40)(H,41,42)
    ;/q-4;+4/b21-7+,22-8?,26-
    13-,29-14-,30-15-,31-16-;;
    OSHBEULYPOLYCE-DXQPMOBYSA-N    		 CC=C1C(=C2C=C3C(=CC)C(=C4N3[Zn]56N2C1=Cc
    7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC
    (=O)O)C)C)C; CC=C1C(=C2C=C3N4C(=Cc5n6c(C
    =C7N8C(=C(C)C7=CC)C=C1N2[Zn]468)c(C)c5CC
    C(O)=O)C(=C3C)CCC(O)=O)C; C\C=C1/C(=C2C=
    C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N
    2[Zn]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)
    C    		 ZINC SUBSTITUTED HEME C
    27168
    HET
    CHEMBL1089405
    ZINC000013981078    		 1 C26 H30 N5 O2 P InChI=1S/C26H30N5O2P/c1-3
    4(2,33)22-12-10-20(11-13-
    22)28-25-23-26(30-24(29-2
    5)19-7-3-4-8-19)31(17-27-
    23)15-14-18-6-5-9-21(32)1
    6-18/h5-6,9-13,16-17,19,3
    2H,3-4,7-8,14-15H2,1-2H3,
    (H,28,29,30);
    VVOYROSONSLQQK-UHFFFAOYSA-N    		 CP(=O)(C)c1ccc(cc1)Nc2c3c(nc(n2)C4CCCC4)
    n(cn3)CCc5cccc(c5)O; O=P(c1ccc(cc1)Nc4nc
    (nc2c4ncn2CCc3cccc(O)c3)C5CCCC5)(C)C; C[
    P](C)(=O)c1ccc(Nc2nc(nc3n(CCc4cccc(O)c4)
    cnc23)C5CCCC5)cc1    		 3-[2-(2-CYCLOPENTYL-6-{[4-(DIMETHYLPHOSPHORYL)PHENYL]AMINO}-9H-PURIN-9-YL)ETHYL]PHENOL
    27169
    HEU
    ZINC000058650855    		 0 C11 H17 N2 O9 P InChI=1S/C11H17N2O9P/c14-
    4-3-12-9(16)1-2-13(11(12)
    17)10-5-7(15)8(22-10)6-21
    -23(18,19)20/h1-2,7-8,10,
    14-15H,3-6H2,(H2,18,19,20
    )/t7-,8+,10+/m0/s1;
    GBGSUYUQSAGQFW-QXFUBDJGSA-N    		 C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)N(C2=O)C
    CO)COP(=O)(O)O)O; OCCN1C(=O)C=CN([C@H]2C
    [C@H](O)[C@@H](CO[P](O)(O)=O)O2)C1=O; O=
    C1N(C(=O)N(C=C1)C2OC(C(O)C2)COP(=O)(O)O)
    CCO; C1C(C(OC1N2C=CC(=O)N(C2=O)CCO)COP(=
    O)(O)O)O; OCCN1C(=O)C=CN([CH]2C[CH](O)[C
    H](CO[P](O)(O)=O)O2)C1=O    		 3-(2-HYDROXYETHYL)-2'-DEOXYURIDINE-5'-MONOPHOSPHATE
    27170
    HEV    		 3 C36 H32 Fe N4 O4 InChI=1S/C36H34N4O4.Fe/c1
    -7-21-23(9-3)31-17-32-24(
    10-4)22(8-2)30(40-32)16-2
    8-20(6)26(12-14-36(43)44)
    34(38-28)18-33-25(11-13-3
    5(41)42)19(5)27(37-33)15-
    29(21)39-31;/h7-10,15-18H
    ,1-4,11-14H2,5-6H3,(H4,37
    ,38,39,40,41,42,43,44);/q
    ;+2/p-2/b27-15-,28-16-,29
    -15-,30-16-,31-17-,32-17-
    ,33-18-,34-18-;;
    KPGBVOKZHGYTDW-ZSQORRHCSA-L    		 CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe][N]5C(=CC
    6=NC(=Cc4c(C=C)c3C=C)C(=C6C=C)C=C)C(=C(C
    CC(O)=O)C5=C2)C; CC1=C(CCC(O)=O)C2=NC1=C
    c3n4[Fe][N@]5C(=CC6=NC(=Cc4c(C=C)c3C=C)C
    (=C6C=C)C=C)C(=C(CCC(O)=O)C5=C2)C; CC1=C
    (C2=[N]3C1=Cc4c(c(c5n4[Fe]36[N]7=C(C=C8N
    6C(=C2)C(=C8C)CCC(=O)O)C(=C(C7=C5)C=C)C=
    C)C=C)C=C)CCC(=O)O    		 5,8-DIMETHYL-1,2,3,4-TETRAVINYLPORPHINE-6,7-DIPROPIONIC ACID FERROUS COMPLEX;
    1,3-DEDIMETHYL-1,3-DIVINYL HEME
    27171
    HEW
    ZINC000019862889    		 15 C5 H5 Br N2 InChI=1S/C5H5BrN2/c6-4-1-
    2-8-5(7)3-4/h1-3H,(H2,7,8
    );
    BAQKUNMKVAPWGU-UHFFFAOYSA-N    		 c1cnc(cc1Br)N; Nc1cc(Br)ccn1 4-bromanylpyridin-2-amine
    27172
    HEX
    CHEMBL15939
    ZINC000001532209    		 9 C6 H14 InChI=1S/C6H14/c1-3-5-6-4
    -2/h3-6H2,1-2H3;
    VLKZOEOYAKHREP-UHFFFAOYSA-N    		 CCCCCC HEXANE
    27173
    HEY
    ZINC000103544613    		 4 C13 H20 N2 O10 P2 InChI=1S/C13H20N2O10P2/c1
    -8-12(16)10(9(5-14-8)7-25
    -27(22,23)24)6-15-11(13(1
    7)18)3-2-4-26(19,20)21/h3
    ,5,15-16H,2,4,6-7H2,1H3,(
    H,17,18)(H2,19,20,21)(H2,
    22,23,24)/b11-3+;
    TVSPSLFYIKMGSC-QDEBKDIKSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CNC(=CCCP(=O)(O
    )O)C(=O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O)CN
    /C(=C/CCP(=O)(O)O)/C(=O)O)O; Cc1ncc(CO[P
    ](O)(O)=O)c(CNC(=CCC[P](O)(O)=O)C(O)=O)c
    1O; Cc1ncc(CO[P](O)(O)=O)c(CN\C(=C\CC[P]
    (O)(O)=O)C(O)=O)c1O; O=P(O)(O)CC/C=C(\C(
    =O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O    		 (2E)-2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]-5-PHOSPHONOPENT-2-ENOIC ACID
    27174
    HEZ
    CHEMBL458616
    DB02210
    ZINC000001555566    		 0 C6 H14 O2 InChI=1S/C6H14O2/c7-5-3-1
    -2-4-6-8/h7-8H,1-6H2;
    XXMIOPMDWAUFGU-UHFFFAOYSA-N    		 C(CCCO)CCO; OCCCCCCO HEXANE-1,6-DIOL
    27175
    HF0    		 4 C16 H14 O8 InChI=1S/C16H14O8/c1-23-7
    -4-8(17)12-11(5-7)24-16(1
    5(22)14(12)21)6-2-9(18)13
    (20)10(19)3-6/h2-5,15-20,
    22H,1H3/t15-,16+/m1/s1;
    OEYMPTGVGRACKD-CVEARBPZSA-N    		 COc1cc(c2c(c1)O[C@H]([C@@H](C2=O)O)c3cc(
    c(c(c3)O)O)O)O; COc1cc(c2c(c1)OC(C(C2=O)
    O)c3cc(c(c(c3)O)O)O)O; COc1cc(O)c2C(=O)[
    C@@H](O)[C@@H](Oc2c1)c3cc(O)c(O)c(O)c3;
    COc1cc(O)c2C(=O)[CH](O)[CH](Oc2c1)c3cc(O
    )c(O)c(O)c3    		 (2S,3S)-3,5-dihydroxy-7-methoxy-2-(3,4,5-trihydroxyphenyl)chroman-4-one
    27176
    HF1
    DB07894
    ZINC000003870978    		 1 C10 H12 F O4 P S InChI=1S/C10H12FO4PS/c11-
    8-3-4-9(12)10(7-8)17-6-2-
    1-5-16(13,14)15/h1,3-5,7,
    12H,2,6H2,(H2,13,14,15)/b
    5-1+;
    UXOYJQMPYTYCMG-ORCRQEGFSA-N    		 Oc1ccc(F)cc1SCCC=C[P](O)(O)=O; c1cc(c(cc
    1F)SCCC=CP(=O)(O)O)O; Fc1cc(SCC/C=C/P(=O
    )(O)O)c(O)cc1; Oc1ccc(F)cc1SCC\C=C\[P](O
    )(O)=O    		 4-(2-HYDROXY-4-FLUOROPHENYLTHIO)-BUTYLPHOSPHONIC ACID
    27177
    HF2
    ZINC000000388090    		 24 C9 H10 O3 InChI=1S/C9H10O3/c10-8(9(
    11)12)6-7-4-2-1-3-5-7/h1-
    5,8,10H,6H2,(H,11,12)/t8-
    /m1/s1;
    VOXXWSYKYCBWHO-MRVPVSSYSA-N    		 c1ccc(cc1)C[C@H](C(=O)O)O; c1ccc(cc1)CC(
    C(=O)O)O; O=C(O)C(O)Cc1ccccc1; O[C@H](Cc
    1ccccc1)C(O)=O; O[CH](Cc1ccccc1)C(O)=O    		 (2R)-2-hydroxy-3-phenylpropanoic acid
    27178
    HF3    		 1 H7 Hf3 O15 P InChI=1S/3Hf.H3O4P.7H2O.4
    O/c;;;1-5(2,3)4;;;;;;;;;;
    ;/h;;;(H3,1,2,3,4);7*1H2;
    ;;;/q2*+3;+4;;;;;;;;;;;;/
    p-10;
    RDEYJDUCCAQDEG-UHFFFAOYSA-D    		 O[Hf]12(O)O[P@@]3(=O)O[Hf]4(O)(O)(O1)O[H
    f](O)(O)(O)(O3)(O2)O4; O[Hf]123(OP4(=O)O
    [Hf]5(O1)(O2[Hf](O4)(O3)(O5)(O)(O)O)(O)O
    )O; O[Hf]12(O)O[P]3(=O)O[Hf]4(O)(O)(O1)O
    [Hf](O)(O)(O)(O3)(O2)O4    		 SMALLEST HF-OXO-PHOSPHATE CLUSTER HF3
    27179
    HF4
    CHEMBL3417290
    ZINC000012502058    		 8 C9 H16 N3 O14 P3 InChI=1S/C9H16N3O14P3/c10
    -5-1-2-12(9(15)11-5)8-7(1
    4)6(13)4(24-8)3-23-28(19,
    20)26-29(21,22)25-27(16,1
    7)18/h1-2,4,6-8,13-14H,3H
    2,(H,19,20)(H,21,22)(H2,1
    0,11,15)(H2,16,17,18)/t4-
    ,6-,7+,8-/m1/s1;
    PCDQPRRSZKQHHS-CCXZUQQUSA-N    		 NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(
    =O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@@
    H]2O; C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O
    )(O)OP(=O)(O)OP(=O)(O)O)O)O; NC1=NC(=O)N
    (C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)
    O[P](O)(O)=O)[CH](O)[CH]2O; C1=CN(C(=O)N
    =C1N)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)
    (O)OP(=O)(O)OP(=O)(O)O)O)O; C=1N(C(=O)N=
    C(N)C=1)C2C(C(C(COP(OP(OP(=O)(O)O)(O)=O)
    (O)=O)O2)O)O    		 4-amino-1-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}pyrimidin-2(1H)-one;
    Cytarabine-TRIPHOSPHATE
    27180
    HF5    		 5 H12 Hf5 O21 InChI=1S/5Hf.12H2O.9O/h;;
    ;;;12*1H2;;;;;;;;;/q+1;2*
    +2;+3;+4;;;;;;;;;;;;;;;;;
    ;;;;/p-12;
    GIVDBOIHCZOXMU-UHFFFAOYSA-B    		 O[Hf]1(O[Hf]23(O[Hf]45(O[Hf]6(O1)(O2)(O4
    [Hf](O3)(O5)(O6)(O)(O)O)O)(O)O)(O)O)(O)(
    O)O; O[Hf]1(O[Hf]23(O[Hf]45(O[Hf]6(O1)(O
    2)([O@]4[Hf](O3)(O5)(O6)(O)(O)O)O)(O)O)(
    O)O)(O)(O)O; O[Hf]123O[Hf](O)(O)(O)(O)O[
    Hf]4(O)(O)(O1)O[Hf]5(O)(O)(O2)O[Hf](O)(O
    )(O)(O3)(O4)O5    		 HF OXO CLUSTER HF5
    27181
    HF6
    CHEMBL146816
    ZINC000000153731    		 2 C10 H10 O3 InChI=1S/C10H10O3/c1-13-1
    0(12)7-4-8-2-5-9(11)6-3-8
    /h2-7,11H,1H3/b7-4+;
    NITWSHWHQAQBAW-QPJJXVBHSA-N    		 COC(=O)/C=C/c1ccc(O)cc1; COC(=O)C=Cc1ccc
    (O)cc1; COC(=O)C=Cc1ccc(cc1)O; COC(=O)/C
    =C/c1ccc(cc1)O    		 methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
    27182
    HF7    		 16 C11 H18 N5 O12 P3 InChI=1S/C11H18N5O12P3/c1
    -5-14-10(12)9-11(15-5)16(
    4-13-9)8-2-6(17)7(26-8)3-
    25-30(21,22)28-31(23,24)2
    7-29(18,19)20/h4,6-8,17H,
    2-3H2,1H3,(H,21,22)(H,23,
    24)(H2,12,14,15)(H2,18,19
    ,20)/t6-,7+,8+/m0/s1;
    QIXLXEXDORUMBZ-XLPZGREQSA-N    		 Cc1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)O
    P(=O)(O)OP(=O)(O)O)O)N; Cc1nc(N)c2ncn([C
    @H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(
    =O)O[P](O)(O)=O)O3)c2n1; Cc1nc(c2c(n1)n(
    cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(
    =O)(O)OP(=O)(O)O)O)N; Cc1nc(N)c2ncn([CH]
    3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P
    ](O)(O)=O)O3)c2n1; c3(nc(c2c(n(C1CC(C(CO
    P(=O)(O)OP(OP(O)(O)=O)(=O)O)O1)O)cn2)n3)
    N)C    		 2'-deoxy-2-methyladenosine 5'-(tetrahydrogen triphosphate);
    Cladribine-TRIPHOSPHATE
    27183
    HF8    		 2 C7 H14 O9 S InChI=1S/C7H14O9S/c8-1-2-
    3(9)4(10)5(11)6(12)7(2)16
    -17(13,14)15/h2-12H,1H2,(
    H,13,14,15)/t2-,3+,4+,5-,
    6+,7+/m1/s1;
    PDBNIRCVRHFXAD-ADTCQYHUSA-N    		 OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](
    O)[C@H]1O[S](O)(=O)=O; C(C1C(C(C(C(C1OS(
    =O)(=O)O)O)O)O)O)O; OC[CH]1[CH](O)[CH](O
    )[CH](O)[CH](O)[CH]1O[S](O)(=O)=O; C([C@
    @H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OS(
    =O)(=O)O)O)O)O)O)O    		 [(1~{S},2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl] hydrogen sulfate
    27184
    HF9
    CHEMBL486026
    ZINC000000080786    		 2 C8 H8 O4 InChI=1S/C8H8O4/c1-12-8(1
    1)6-3-2-5(9)4-7(6)10/h2-4
    ,9-10H,1H3;
    IIFCLXHRIYTHPV-UHFFFAOYSA-N    		 COC(=O)c1ccc(cc1O)O; COC(=O)c1ccc(O)cc1O methyl 2,4-bis(oxidanyl)benzoate
    27185
    HFA
    DB02494
    ZINC000000388089    		 9 C9 H10 O3 InChI=1S/C9H10O3/c10-8(9(
    11)12)6-7-4-2-1-3-5-7/h1-
    5,8,10H,6H2,(H,11,12)/t8-
    /m0/s1;
    VOXXWSYKYCBWHO-QMMMGPOBSA-N    		 c1ccc(cc1)CC(C(=O)O)O; c1ccc(cc1)C[C@@H]
    (C(=O)O)O; O=C(O)C(O)Cc1ccccc1; O[C@@H](
    Cc1ccccc1)C(O)=O; O[CH](Cc1ccccc1)C(O)=O    		 ALPHA-HYDROXY-BETA-PHENYL-PROPIONIC ACID
    27186
    HFB
    ZINC000001583743    		 1 C6 F6 InChI=1S/C6F6/c7-1-2(8)4(
    10)6(12)5(11)3(1)9;
    ZQBFAOFFOQMSGJ-UHFFFAOYSA-N    		 Fc1c(F)c(F)c(F)c(F)c1F; c1(c(c(c(c(c1F)F
    )F)F)F)F    		 hexafluorobenzene
    27187
    HFC
    CHEMBL244743
    ZINC000000057908    		 3 C9 H6 O4 InChI=1S/C9H6O4/c10-6-3-5
    -1-2-9(12)13-8(5)4-7(6)11
    /h1-4,10-11H;
    ILEDWLMCKZNDJK-UHFFFAOYSA-N    		 c1c2c(cc(c1O)O)OC(=O)C=C2; Oc1cc2OC(=O)C
    =Cc2cc1O    		 6,7-bis(oxidanyl)chromen-2-one
    27188
    HFD
    CHEMBL4570249    		 6 C10 H15 F N5 O13 P3 InChI=1S/C10H15FN5O13P3/c
    11-10-14-7(12)4-8(15-10)1
    6(2-13-4)9-6(18)5(17)3(27
    -9)1-26-31(22,23)29-32(24
    ,25)28-30(19,20)21/h2-3,5
    -6,9,17-18H,1H2,(H,22,23)
    (H,24,25)(H2,12,14,15)(H2
    ,19,20,21)/t3-,5-,6+,9-/m
    1/s1;
    PIOKUWLZUXUBCO-FJFJXFQQSA-N    		 c1nc2c(nc(nc2n1[C@H]3[C@H]([C@@H]([C@H](
    O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)F)N
    ; Nc1nc(F)nc2n(cnc12)[CH]3O[CH](CO[P](O)
    (=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3
    O; c1nc2c(nc(nc2n1C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OP(=O)(O)O)O)O)F)N; Nc1nc(F)nc2n
    (cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)
    (=O)O[P](O)(O)=O)[C@@H](O)[C@@H]3O; O=P(
    OCC1OC(C(C1O)O)n3c2c(c(nc(n2)F)N)nc3)(O)
    OP(OP(O)(O)=O)(O)=O    		 2-fluoro-9-{5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}-9H-purin-6-a mine;
    Fludarabine-TRIPHOSPHATE
    27189
    HFF    		 3 C21 H24 N4 O3 S2 InChI=1S/C21H24N4O3S2/c22
    -30(27,28)17-7-5-15(6-8-1
    7)9-11-23-21(29)24-13-19-
    18-4-2-1-3-16(18)10-12-25
    (19)20(26)14-24/h1-8,19H,
    9-14H2,(H,23,29)(H2,22,27
    ,28)/t19-/m0/s1;
    WAXCPJVEJJWBNS-IBGZPJMESA-N    		 N[S](=O)(=O)c1ccc(CCNC(=S)N2C[C@@H]3N(CC
    c4ccccc34)C(=O)C2)cc1; N[S](=O)(=O)c1ccc
    (CCNC(=S)N2C[CH]3N(CCc4ccccc34)C(=O)C2)c
    c1; c1ccc2c(c1)CCN3[C@H]2CN(CC3=O)C(=S)N
    CCc4ccc(cc4)S(=O)(=O)N; c1ccc2c(c1)CCN3C
    2CN(CC3=O)C(=S)NCCc4ccc(cc4)S(=O)(=O)N    		 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carbothioamide;
    (11b-R)-4-oxidanylidene-N-[2-(4-sulfamoylphenyl)ethyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbothioamide
    27190
    HFG
    CHEMBL1199540
    DB04866
    ZINC000005784191    		 44 C16 H17 Br Cl N3 O3 InChI=1S/C16H17BrClN3O3/c
    17-11-6-13-10(5-12(11)18)
    16(24)21(8-20-13)7-9(22)4
    -14-15(23)2-1-3-19-14/h5-
    6,8,14-15,19,23H,1-4,7H2/
    t14-,15+/m1/s1;
    LVASCWIMLIKXLA-CABCVRRESA-N    		 c1c2c(cc(c1Cl)Br)N=CN(C2=O)CC(=O)CC3C(CC
    CN3)O; c1c2c(cc(c1Cl)Br)N=CN(C2=O)CC(=O)
    C[C@@H]3[C@H](CCCN3)O; O[C@H]1CCCN[C@@H]
    1CC(=O)CN2C=Nc3cc(Br)c(Cl)cc3C2=O; O[CH]
    1CCCN[CH]1CC(=O)CN2C=Nc3cc(Br)c(Cl)cc3C2
    =O; Brc3c(Cl)cc1c(N=CN(C1=O)CC(=O)CC2NCC
    CC2O)c3    		 7-bromo-6-chloro-3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one;
    Halofuginone
    27191
    HFH    		 2 C27 H36 F N5 O4 S InChI=1S/C27H36FN5O4S/c1-
    16(2)12-20(26(36)33-13-19
    (28)24-23(33)22(34)14-37-
    24)29-25(35)18-6-4-17(5-7
    -18)21-15-38-27(30-21)32-
    10-8-31(3)9-11-32/h4-7,15
    -16,19-20,22-24,34H,8-14H
    2,1-3H3,(H,29,35)/t19-,20
    -,22-,23+,24+/m0/s1;
    BJRXVCXTMWVZKF-KVFBUXGHSA-N    		 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)c4csc(n4)
    N5CCN(CC5)C; CC(C)C[CH](NC(=O)c1ccc(cc1)
    c2csc(n2)N3CCN(C)CC3)C(=O)N4C[CH](F)[CH]
    5OC[CH](O)[CH]45; CC(C)C[C@H](NC(=O)c1cc
    c(cc1)c2csc(n2)N3CCN(C)CC3)C(=O)N4C[C@H]
    (F)[C@H]5OC[C@H](O)[C@@H]45; CC(C)CC(C(=
    O)N1CC(C2C1C(CO2)O)F)NC(=O)c3ccc(cc3)c4c
    sc(n4)N5CCN(CC5)C    		 ~{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-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
    27192
    HFI
    CHEMBL14285
    ZINC000005765036    		 1 C12 H10 N2 O InChI=1S/C12H10N2O/c1-7-1
    2-10(4-5-13-7)9-3-2-8(15)
    6-11(9)14-12/h2-6,14-15H,
    1H3;
    SATMZMMKDDTOSQ-UHFFFAOYSA-N    		 Cc1c2c(ccn1)c3ccc(cc3[nH]2)O; Cc1nccc2c1
    [nH]c3cc(O)ccc23    		 1-methyl-9~{H}-pyrido[3,4-b]indol-7-ol;
    harmol
    27193
    HFJ
    ZINC000022913448    		 1 C25 H34 N2 O3 InChI=1S/C25H34N2O3/c1-3-
    30-25-12-8-22(9-13-25)19-
    27-17-16-26(20-23(27)14-1
    8-28)15-4-5-21-6-10-24(29
    -2)11-7-21/h4-13,23,28H,3
    ,14-20H2,1-2H3/b5-4+/t23-
    /m0/s1;
    MBXADFLSFSJJOZ-OIUIXCLQSA-N    		 CCOc1ccc(cc1)CN2CCN(CC2CCO)CC=Cc3ccc(cc3
    )OC; CCOc1ccc(cc1)CN2CCN(CC2CCO)C/C=C/c3
    ccc(cc3)OC; CCOc1ccc(CN2CCN(C/C=C/c3ccc(
    OC)cc3)C[C@@H]2CCO)cc1; c3(CN2C(CCO)CN(C
    [C@H]=[C@H]c1ccc(cc1)OC)CC2)ccc(cc3)OCC;
    CCOc1ccc(CN2CCN(CC=Cc3ccc(OC)cc3)C[CH]2
    CCO)cc1    		 2-{(2S)-1-[(4-ethoxyphenyl)methyl]-4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperazin-2-yl}ethan-1-ol;
    RG6
    27194
    HFK
    CHEMBL1325876
    ZINC000006492394    		 38 C20 H22 N4 O2 InChI=1S/C20H22N4O2/c25-1
    5-9-6-8-14-17(15)20(11-4-
    1-5-12-20)24-18(21-14)23-
    19-22-13-7-2-3-10-16(13)2
    6-19/h2-3,7,10H,1,4-6,8-9
    ,11-12H2,(H2,21,22,23,24);
    AZBGHUMVHJKFOO-UHFFFAOYSA-N    		 c1ccc2c(c1)nc(o2)NC3=NC4(CCCCC4)C5=C(N3)
    CCCC5=O; O=C1CCCC2=C1C3(CCCCC3)N=C(N2)Nc
    4oc5ccccc5n4    		 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one
    27195
    HFL
    DB04449
    ZINC000008206678    		 1 C10 H12 O5 InChI=1S/C10H12O5/c1-15-8
    -5-6(2-3-9(12)13)4-7(11)1
    0(8)14/h2-5,9,11-14H,1H3/
    b3-2+;
    QQVLKPZAOPJJCB-NSCUHMNNSA-N    		 COc1cc(C=CC(O)O)cc(O)c1O; COc1cc(\C=C\C(
    O)O)cc(O)c1O; COc1cc(cc(c1O)O)\C=C\C(O)O
    ; COc1cc(cc(c1O)O)C=CC(O)O; O(c1cc(cc(O)
    c1O)/C=C/C(O)O)C    		 5-(3,3-DIHYDROXYPROPENY)-3-METHOXY-BENZENE-1,2-DIOL
    27196
    HFM    		 1 C33 H32 Fe N4 O5 InChI=1S/C33H32N4O5.Fe/c1
    -6-20-16(2)26-13-31-23(15
    -38)19(5)25(37-31)11-24-1
    7(3)21(7-9-32(39)40)29(35
    -24)14-30-22(8-10-33(41)4
    2)18(4)27(36-30)12-28(20)
    34-26;/h6,11-15,20,38H,1,
    7-10H2,2-5H3,(H,39,40)(H,
    41,42);/q-4;+4/b23-15-,24
    -11-,28-12-,29-14-,31-13-
    ;/t20-;/m1./s1;
    FHUDUDXQVBEXIJ-VAASEELXSA-N    		 Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=CC6=C(C(
    =CO)C7=CC8=C(C(C(=C2)N8[Fe]3(N45)N76)C=C
    )C)C)C)CCC(=O)O; CC1=C2C=C3N4C(=C(C)\C3=
    C\O)C=C5N6C(=Cc7n8c(C=C([C@@H]1C=C)N2[Fe
    @]468)c(C)c7CCC(O)=O)C(=C5C)CCC(O)=O; CC
    1=C2C=C3N4C(=C(C)C3=CO)C=C5N6C(=Cc7n8c(C
    =C([CH]1C=C)N2[Fe]468)c(C)c7CCC(O)=O)C(=
    C5C)CCC(O)=O; O=C(O)CCC1=C(C2=CC4=C(C(\C
    3=CC5=C(C)C(\C=C)C6=Cc8c(c(c7C=C1N2[Fe](
    N34)(N56)n78)CCC(=O)O)C)=C\O)C)C    		 2-FORMYL-PROTOPORPHRYN IX
    27197
    HFN
    CHEMBL3337829
    ZINC000200980873    		 1 C21 H18 F3 N3 O3 InChI=1S/C21H18F3N3O3/c1-
    12-19(14-4-7-17-16(8-14)2
    5-18(29)9-30-17)20(13-2-5
    -15(22)6-3-13)27(26-12)10
    -21(23,24)11-28/h2-8,28H,
    9-11H2,1H3,(H,25,29);
    YPCPZZOTKIPGMW-UHFFFAOYSA-N    		 Cc1nn(CC(F)(F)CO)c(c2ccc(F)cc2)c1c3ccc4O
    CC(=O)Nc4c3; Cc1c(c(n(n1)CC(CO)(F)F)c2cc
    c(cc2)F)c3ccc4c(c3)NC(=O)CO4; Fc1ccc(cc1
    )c4n(nc(c4c3ccc2OCC(=O)Nc2c3)C)CC(F)(F)C
    O    		 6-[1-(2,2-difluoro-3-hydroxypropyl)-5-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-one
    27198
    HFO
    CHEMBL243161
    ZINC000000900177    		 2 C8 H8 O3 InChI=1S/C8H8O3/c1-5(9)6-
    2-3-7(10)8(11)4-6/h2-4,10
    -11H,1H3;
    UCQUAMAQHHEXGD-UHFFFAOYSA-N    		 CC(=O)c1ccc(c(c1)O)O; CC(=O)c1ccc(O)c(O)
    c1    		 1-[3,4-bis(oxidanyl)phenyl]ethanone
    27199
    HFP
    DB07895
    ZINC000006762173    		 8 C15 H33 O4 P InChI=1S/C15H33O4P/c1-12(
    2)7-5-8-13(3)9-6-10-14(4)
    11-15(16)20(17,18)19/h12-
    16H,5-11H2,1-4H3,(H2,17,1
    8,19)/t13-,14-,15+/m1/s1;
    IJNCEETVCWDDQB-KFWWJZLASA-N    		 CC(C)CCC[CH](C)CCC[CH](C)C[CH](O)[P](O)(
    O)=O; O=P(O)(O)C(O)CC(CCCC(C)CCCC(C)C)C;
    CC(C)CCC[C@@H](C)CCC[C@@H](C)C[C@@H](O)
    [P](O)(O)=O; CC(C)CCCC(C)CCCC(C)C[C@@H](
    O)P(=O)(O)O; CC(C)CCCC(C)CCCC(C)CC(O)P(=
    O)(O)O    		 ALPHA-HYDROXYFARNESYLPHOSPHONIC ACID
    27200
    HFQ
    ZINC000214185655    		 16 C29 H42 N7 O19 P3 S InChI=1S/C29H42N7O19P3S/c
    1-29(2,24(42)27(43)32-6-5
    -20(40)31-7-8-59-11-18(39
    )16-4-3-15(37)9-17(16)38)
    12-52-58(49,50)55-57(47,4
    8)51-10-19-23(54-56(44,45
    )46)22(41)28(53-19)36-14-
    35-21-25(30)33-13-34-26(2
    1)36/h3-4,9,13-14,19,22-2
    4,28,37-38,41-42H,5-8,10-
    12H2,1-2H3,(H,31,40)(H,32
    ,43)(H,47,48)(H,49,50)(H2
    ,30,33,34)(H2,44,45,46)/t
    19-,22-,23-,24+,28-/m1/s1;
    WNZSFAUZOOBNIR-VXAHOBLNSA-N    		 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH
    ]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncn
    c23)[CH](O)C(=O)NCCC(=O)NCCSCC(=O)c4ccc(
    O)cc4O; 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)ncnc23)[C@@H](O)C(=O)NCCC(=O)N
    CCSCC(=O)c4ccc(O)cc4O; 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)NCCSCC(=O)c4ccc(cc4O)O)O; C
    C(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2c
    nc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)
    NCCSCC(=O)c4ccc(cc4O)O)O; O=C(c1ccc(O)cc
    1O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(
    O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C
    4OP(=O)(O)O    		 2,4-dihydroxyphenacyl coenzyme A
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).