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  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
  • Count is the number of BioLiP entries with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through BioLiP.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    17201
    DAW
    ZINC000066165959    		 1 C21 H24 N6 O4 S2 InChI=1S/C21H24N6O4S2/c22
    -33(30,31)17-9-7-16(8-10-
    17)21(29)25-20(15-5-2-1-3
    -6-15)18-13-24-26-27(18)1
    4-19(28)23-11-4-12-32/h1-
    3,5-10,13,20,32H,4,11-12,
    14H2,(H,23,28)(H,25,29)(H
    2,22,30,31)/t20-/m0/s1;
    SQLGLXFRIDQRKD-FQEVSTJZSA-N    		 N[S](=O)(=O)c1ccc(cc1)C(=O)N[C@@H](c2ccc
    cc2)c3cnnn3CC(=O)NCCCS; N[S](=O)(=O)c1cc
    c(cc1)C(=O)N[CH](c2ccccc2)c3cnnn3CC(=O)N
    CCCS; c1ccc(cc1)C(c2cnnn2CC(=O)NCCCS)NC(
    =O)c3ccc(cc3)S(=O)(=O)N; O=C(NCCCS)Cn1nn
    cc1C(c2ccccc2)NC(=O)c3ccc(cc3)S(=O)(=O)N
    ; c1ccc(cc1)[C@@H](c2cnnn2CC(=O)NCCCS)NC
    (=O)c3ccc(cc3)S(=O)(=O)N    		 N-[(S)-(1-{2-oxo-2-[(3-sulfanylpropyl)amino]ethyl}-1H-1,2,3-triazol-5-yl)(phenyl)methyl]-4-sulfamoylbenzamide
    17202
    DAX
    DB02390    		 0 C18 H21 Br N4 O InChI=1S/C18H19BrN4O/c1-2
    3(2)10-9-21-18(24)13-7-3-
    5-11-15(20)12-6-4-8-14(19
    )17(12)22-16(11)13/h3-8H,
    9-10H2,1-2H3,(H2,20,22)(H
    ,21,24)/p+2;
    NROQPXQSDDINMC-UHFFFAOYSA-P    		 C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(Br)c3
    [nH+]c12; C[NH+](C)CCNC(=O)c1cccc2c1[nH+
    ]c3c(c2N)cccc3Br; O=C(NCC[NH+](C)C)c1c3c
    (ccc1)c(c2cccc(Br)c2[nH+]3)N    		 5-BROMO-N[2-(DIMETHYLAMINO)ETHYL]-9-AMINOACRIDINE-4-CARBOXAMIDE
    17203
    DAY
    ZINC000005663749    		 1 C30 H36 N2 O4 InChI=1S/C30H36N2O4/c1-17
    -10-21-23-11-18(2)30(36,2
    6(35)16-33)29(23,4)14-25(
    34)27(21)28(3)13-19-15-31
    -32(24(19)12-22(17)28)20-
    8-6-5-7-9-20/h5-10,12,15,
    18,21,23,25,27,33-34,36H,
    11,13-14,16H2,1-4H3/t18-,
    21+,23+,25+,27-,28+,29+,3
    0+/m1/s1;
    FKAINCOIINXAOK-UFVJYOHBSA-N    		 O=C(CO)C4(O)C(C)CC5C6C=C(C3=Cc1c(cnn1c2c
    cccc2)CC3(C6C(O)CC45C)C)C; CC1CC2C3C=C(C
    4=Cc5c(cnn5c6ccccc6)CC4(C3C(CC2(C1(C(=O)
    CO)O)C)O)C)C; C[C@@H]1C[C@H]2[C@@H]3C=C(
    C4=Cc5c(cnn5c6ccccc6)C[C@@]4([C@H]3[C@H]
    (C[C@@]2([C@]1(C(=O)CO)O)C)O)C)C; C[CH]1
    C[CH]2[CH]3C=C(C)C4=Cc5n(ncc5C[C]4(C)[CH
    ]3[CH](O)C[C]2(C)[C]1(O)C(=O)CO)c6ccccc6
    ; C[C@@H]1C[C@H]2[C@@H]3C=C(C)C4=Cc5n(nc
    c5C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]
    1(O)C(=O)CO)c6ccccc6    		 1-[(1R,2R,3aS,3bS,10aR,10bS,11S,12aS)-1,11-dihydroxy-2,5,10a,12a-tetramethyl-7-phenyl-1,2,3,3a,3b,7,10,10a,10b,11,12,12a-dodecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-yl]-2-hydroxyethanone;
    Deacylcortivazol;
    11beta,17,21-Trihydroxy-6,16alpha-dimethyl-2'-phenyl-2'H-pregna-2,4,6-trieno(3,2-c)pyrazol-20-one;
    2'H-Pregna-2,4,6-trieno(3,2-c)pyrazol-20-one;
    11,17,21-trihydroxy-6,16-dimethyl-2'-phenyl-(11beta,16alpha)-(9CI);
    6,16A-DIMETHYLPREGNA-4,6-DIENE-11B,17A,21-TRIOL-20-ONE-2'-PHENYL-(3,2-C)- PYRAZO
    17204
    DAZ    		 2 H4 N2 Zn InChI=1S/2H2N.Zn/h2*1H2;/
    q2*-1;+2;
    PQJFBJISJZGASZ-UHFFFAOYSA-N    		 N[Zn]N; [Zn](N)N diaminozinc
    17205
    DB0
    CHEMBL1232111
    DB12879
    ZINC000033943510    		 0 C19 H17 N O InChI=1S/C19H17NO/c1-3-12
    -20(2)14-16-13-15-8-4-6-1
    0-18(15)21-19-11-7-5-9-17
    (16)19/h1,4-11,13H,12,14H
    2,2H3;
    QLMMOGWZCFQAPU-UHFFFAOYSA-N    		 CN(CC#C)CC1=Cc2ccccc2Oc3c1cccc3; C[N@](C
    C#C)CC1=Cc2ccccc2Oc3c1cccc3; CN(CC#C)CC1
    =Cc2ccccc2Oc3ccccc13; C#CCN(C)CC1=Cc3c(O
    c2c1cccc2)cccc3    		 N-(DIBENZO[B,F]OXEPIN-10-YLMETHYL)-N-METHYL-N-PROP-2-YNYLAMINE
    17206
    DB1
    DB04476    		 5 C7 H7 N O3 InChI=1S/C7H7NO3/c8-7(11)
    4-2-1-3-5(9)6(4)10/h1-3,9
    -10H,(H2,8,11);
    QCIDBNKTKNBPKM-UHFFFAOYSA-N    		 NC(=O)c1cccc(O)c1O; O=C(c1cccc(O)c1O)N;
    c1cc(c(c(c1)O)O)C(=O)N    		 2,3-DIHYDROXYBENZAMIDE;
    TRENCAM-3,2-HOPO
    17207
    DB3
    ZINC000098208788    		 4 C44 H83 N O9 InChI=1S/C44H83NO9/c1-3-5
    -7-9-11-13-15-17-18-19-20
    -21-23-25-27-29-31-33-39(
    48)45-36(35-53-44-43(52)4
    2(51)41(50)38(34-46)54-44
    )40(49)37(47)32-30-28-26-
    24-22-16-14-12-10-8-6-4-2
    /h11,13,17-18,36-38,40-44
    ,46-47,49-52H,3-10,12,14-
    16,19-35H2,1-2H3,(H,45,48
    )/b13-11+,18-17-/t36-,37+
    ,38+,40-,41-,42-,43+,44-/
    m0/s1;
    WSXMIFGRYXQZQZ-HJCGRHBQSA-N    		 CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO
    [C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)
    NC(=O)CCCCCCCCC\C=C/C/C=C/CCCCC; O=C(NC(
    COC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCCCCCCCCC
    CCCC)CCCCCCCCC\C=C/C/C=C/CCCCC; CCCCCCCC
    CCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=
    O)CCCCCCCCCC=CCC=CCCCCC)O)O; CCCCCCCCCCC
    CCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@
    H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCC
    CC/C=C\C/C=C/CCCCC)O)O; CCCCCCCCCCCCCC[C
    H](O)[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O)
    [CH](O)[CH]1O)NC(=O)CCCCCCCCCC=CCC=CCCCC
    C    		 (11Z,14E)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide
    17208
    DB4
    ZINC000263620490    		 1 C17 H32 O16 P2 InChI=1S/C17H32O16P2/c1-3
    -5-10(18)29-7-9(31-11(19)
    6-4-2)8-30-35(27,28)33-17
    -14(22)12(20)16(13(21)15(
    17)23)32-34(24,25)26/h9,1
    2-17,20-23H,3-8H2,1-2H3,(
    H,27,28)(H2,24,25,26)/t9-
    ,12-,13+,14-,15-,16+,17+/
    m1/s1;
    GZEWZLHSHLUSGP-HDIZFQRBSA-N    		 O=C(OCC(OC(=O)CCC)COP(=O)(O)OC1C(O)C(O)C
    (OP(=O)(O)O)C(O)C1O)CCC; CCCC(=O)OC[CH](
    CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P
    ](O)(O)=O)[CH](O)[CH]1O)OC(=O)CCC; CCCC(
    =O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[
    C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O)[C@H]
    1O)OC(=O)CCC; CCCC(=O)OC[C@H](COP(=O)(O)
    OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)
    (O)O)O)O)OC(=O)CCC; CCCC(=O)OCC(COP(=O)(
    O)OC1C(C(C(C(C1O)O)OP(=O)(O)O)O)O)OC(=O)
    CCC    		 (2R)-3-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dibutanoate
    17209
    DB5    		 6 C9 H13 N3 O3 InChI=1S/C9H13N3O3/c13-9(
    14)15-7-5-3-1-2-4-6-8(7)1
    1-12-10-6/h7H,1-5H2,(H,13
    ,14)(H,10,11,12)/t7-/m0/s
    1;
    ZBJGIWFCJONVKZ-ZETCQYMHSA-N    		 OC(=O)O[CH]1CCCCCc2[nH]nnc12; C1CCc2c(nn
    [nH]2)[C@H](CC1)OC(=O)O; OC(=O)O[C@H]1CC
    CCCc2[nH]nnc12; C1CCc2c(nn[nH]2)C(CC1)OC
    (=O)O    		 [(4~{S})-4,5,6,7,8,9-hexahydro-1~{H}-cycloocta[d][1,2,3]triazol-4-yl] hydrogen carbonate
    17210
    DB6
    ZINC000098208790    		 6 C44 H83 N O9 InChI=1S/C44H83NO9/c1-3-5
    -7-9-11-13-15-17-18-19-20
    -21-23-25-27-29-31-33-39(
    48)45-36(35-53-44-43(52)4
    2(51)41(50)38(34-46)54-44
    )40(49)37(47)32-30-28-26-
    24-22-16-14-12-10-8-6-4-2
    /h11,13,17-18,36-38,40-44
    ,46-47,49-52H,3-10,12,14-
    16,19-35H2,1-2H3,(H,45,48
    )/b13-11+,18-17+/t36-,37+
    ,38+,40-,41+,42-,43+,44-/
    m0/s1;
    WSXMIFGRYXQZQZ-IHVNXUITSA-N    		 O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCC
    CCCCCCCCCCC)CCCCCCCCC/C=C/C/C=C/CCCCC; C
    CCCCCCCCCCCCC[C@H]([C@H]([C@H](COC1[C@@H
    ]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)C
    CCCCCCCC/C=C/C/C=C/CCCCC)O)O; CCCCCCCCCC
    CCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@
    H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCC
    CCCCCC\C=C\C\C=C\CCCCC; CCCCCCCCCCCCCCC(
    C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCC
    CCCC=CCC=CCCCCC)O)O; CCCCCCCCCCCCCC[CH](
    O)[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH
    ](O)[CH]1O)NC(=O)CCCCCCCCCC=CCC=CCCCCC    		 (11E,14E)-N-[(2S,3S,4R)-1-(alpha-D-glucopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide
    17211
    DB7
    CHEMBL272485
    DB13716
    ZINC000001693431    		 1 C16 H22 O4 InChI=1S/C16H22O4/c1-3-5-
    11-19-15(17)13-9-7-8-10-1
    4(13)16(18)20-12-6-4-2/h7
    -10H,3-6,11-12H2,1-2H3;
    DOIRQSBPFJWKBE-UHFFFAOYSA-N    		 CCCCOC(=O)c1ccccc1C(=O)OCCCC; O=C(OCCCC)
    c1ccccc1C(=O)OCCCC    		 dibutyl benzene-1,2-dicarboxylate;
    Dibutyl phthalate
    17212
    DB8
    CHEMBL288441
    DB06616
    ZINC000022448983    		 26 C26 H29 Cl2 N5 O3 InChI=1S/C26H29Cl2N5O3/c1
    -32-6-8-33(9-7-32)5-4-10-
    36-25-13-21-18(11-24(25)3
    5-3)26(17(15-29)16-30-21)
    31-22-14-23(34-2)20(28)12
    -19(22)27/h11-14,16H,4-10
    H2,1-3H3,(H,30,31);
    UBPYILGKFZZVDX-UHFFFAOYSA-N    		 COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)
    cc23)C#N)c(Cl)cc1Cl; CN1CCN(CC1)CCCOc2cc
    3c(cc2OC)c(c(cn3)C#N)Nc4cc(c(cc4Cl)Cl)OC
    ; Clc1c(OC)cc(c(Cl)c1)Nc4c(C#N)cnc3cc(OC
    CCN2CCN(CC2)C)c(OC)cc34    		 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile;
    Bosutinib
    17213
    DB9
    CHEMBL1232113
    ZINC000058631524    		 0 C21 H18 N6 InChI=1S/C21H18N6/c22-19(
    23)13-6-4-12(5-7-13)14-2-
    1-3-16(10-14)21-26-17-9-8
    -15(20(24)25)11-18(17)27-
    21/h1-11H,(H3,22,23)(H3,2
    4,25)(H,26,27);
    LRMPNDUSMWYCMH-UHFFFAOYSA-N    		 [N@H]=C(N)c1ccc(cc1)c4cccc(c3nc2ccc(cc2n
    3)C(=[N@H])N)c4; NC(=N)c1ccc(cc1)c2cccc(
    c2)c3[nH]c4cc(ccc4n3)C(N)=N; [H]N=C(c1cc
    c(cc1)c2cccc(c2)c3[nH]c4cc(ccc4n3)C(=N[H
    ])N)N; [H]/N=C(\c1ccc(cc1)c2cccc(c2)c3[n
    H]c4cc(ccc4n3)/C(=N\[H])/N)/N    		 2-{4'-[AMINO(IMINO)METHYL]BIPHENYL-3-YL}-1H-BENZIMIDAZOLE-6-CARBOXIMIDAMIDE
    17214
    DBA
    DB07634
    ZINC000000120508    		 0 C10 H12 O3 InChI=1S/C10H12O3/c1-7-4-
    3-5-8(2)10(7)13-6-9(11)12
    /h3-5H,6H2,1-2H3,(H,11,12
    );
    MLBCURLNKYKBEQ-UHFFFAOYSA-N    		 Cc1cccc(c1OCC(=O)O)C; Cc1cccc(C)c1OCC(O)
    =O; O=C(O)COc1c(cccc1C)C    		 (2,6-DIMETHYL-PHENOXY)-ACETIC ACID
    17215
    DBB
    CHEMBL553426
    DB04454
    ZINC000000901329    		 11 C4 H9 N O2 InChI=1S/C4H9NO2/c1-2-3(5
    )4(6)7/h3H,2,5H2,1H3,(H,6
    ,7)/t3-/m1/s1;
    QWCKQJZIFLGMSD-GSVOUGTGSA-N    		 CCC(C(=O)O)N; CC[C@H](C(=O)O)N; CC[CH](N
    )C(O)=O; CC[C@@H](N)C(O)=O; O=C(O)C(N)CC    		 D-ALPHA-AMINOBUTYRIC ACID
    17216
    DBC
    ZINC000058632676    		 6 C5 H10 O3 S2 InChI=1S/C5H10O3S2/c6-5-7
    -3(1-9)4(2-10)8-5/h3-6,9-
    10H,1-2H2/t3-,4-/m1/s1;
    URSOFHABYVLXDS-QWWZWVQMSA-N    		 C(C1C(OC(O1)O)CS)S; O[C@@H]1O[C@H](CS)[C
    @@H](CS)O1; SCC1OC(O)OC1CS; C([C@@H]1[C@
    H](OC(O1)O)CS)S; O[CH]1O[CH](CS)[CH](CS)
    O1    		 (4S,5S)-4,5-BIS(MERCAPTOMETHYL)-1,3-DIOXOLAN-2-OL
    17217
    DBD
    CHEMBL577144
    DB02827
    ZINC000001550590    		 1 C18 H14 N2 O9 S2 InChI=1S/C18H14N2O9S2/c21
    -14(18(24)25)19-16-12(17(
    22)23)9-5-6-28-10(13(9)30
    -16)7-29-15-8-3-1-2-4-11(
    8)31(26,27)20-15/h1-4,10H
    ,5-7H2,(H,19,21)(H,22,23)
    (H,24,25)/t10-/m0/s1;
    MDYIGSPVMWSFEZ-JTQLQIEISA-N    		 c1ccc2c(c1)C(=NS2(=O)=O)OCC3c4c(c(c(s4)N
    C(=O)C(=O)O)C(=O)O)CCO3; OC(=O)C(=O)Nc1s
    c2[CH](COC3=N[S](=O)(=O)c4ccccc34)OCCc2c
    1C(O)=O; c1ccc2c(c1)C(=NS2(=O)=O)OC[C@H]
    3c4c(c(c(s4)NC(=O)C(=O)O)C(=O)O)CCO3; OC
    (=O)C(=O)Nc1sc2[C@H](COC3=N[S](=O)(=O)c4
    ccccc34)OCCc2c1C(O)=O; O=C(O)C(=O)Nc1sc2
    c(c1C(=O)O)CCOC2COC4=NS(=O)(=O)c3ccccc34    		 7-(1,1-DIOXO-1H-BENZO[D]ISOTHIAZOL-3-YLOXYMETHYL)-2-(OXALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXYLIC ACID
    17218
    DBE
    CHEMBL194859
    DB07635
    ZINC000000028449    		 4 C13 H10 O3 InChI=1S/C13H10O3/c14-11-
    5-1-9(2-6-11)13(16)10-3-7
    -12(15)8-4-10/h1-8,14-15H;
    RXNYJUSEXLAVNQ-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)c2ccc(cc2)O)O; Oc1ccc(cc1)
    C(=O)c2ccc(O)cc2; O=C(c1ccc(O)cc1)c2ccc(
    O)cc2    		 bis(4-hydroxyphenyl)methanone
    17219
    DBF
    DB03682    		 1 C14 H8 O5 InChI=1S/C14H8O5/c15-13(1
    6)9-5-1-3-7-8-4-2-6-10(14
    (17)18)12(8)19-11(7)9/h1-
    6H,(H,15,16)(H,17,18);
    HBBGSNOHAGNQRQ-UHFFFAOYSA-N    		 OC(=O)c1cccc2c1oc3c(cccc23)C(O)=O; c1cc2
    c3cccc(c3oc2c(c1)C(=O)O)C(=O)O; O=C(O)c3
    c2oc1c(cccc1c2ccc3)C(=O)O    		 DIBENZOFURAN-4,6-DICARBOXYLIC ACID
    17220
    DBG
    ZINC000058632930    		 2 C23 H27 N8 O13 P3 InChI=1S/C23H27N8O13P3/c2
    4-13-8-12(17(32)11-4-2-1-
    3-5-11)6-7-14(13)29-45(36
    ,37)30-46(38,39)44-47(40,
    41)42-9-15-18(33)19(34)22
    (43-15)31-10-26-16-20(31)
    27-23(25)28-21(16)35/h1-8
    ,10,15,18-19,22,33-34H,9,
    24H2,(H,40,41)(H3,25,27,2
    8,35)(H4,29,30,36,37,38,3
    9)/t15-,18-,19-,22-/m1/s1;
    MXYGEAAJPIMEHV-CIVUBGFFSA-N    		 c1ccc(cc1)C(=O)c2ccc(c(c2)N)NP(=O)(NP(=O
    )(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4N=C(NC
    5=O)N)O)O)O; NC1=Nc2n(cnc2C(=O)N1)[CH]3O
    [CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(=O)N
    c4ccc(cc4N)C(=O)c5ccccc5)[CH](O)[CH]3O;
    O=C(c1ccccc1)c2ccc(c(N)c2)NP(=O)(O)NP(=O
    )(O)OP(=O)(O)OCC5OC(n4cnc3c4N=C(N)NC3=O)
    C(O)C5O; c1ccc(cc1)C(=O)c2ccc(c(c2)N)N[P
    @@](=O)(N[P@](=O)(O)O[P@](=O)(O)OC[C@@H]
    3[C@H]([C@H]([C@@H](O3)n4cnc5c4N=C(NC5=O
    )N)O)O)O; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[
    C@H](CO[P@](O)(=O)O[P@](O)(=O)N[P@](O)(=
    O)Nc4ccc(cc4N)C(=O)c5ccccc5)[C@@H](O)[C@
    H]3O    		 3-AMINOBENZOPHENONE-4-YL-AMINOHYDROXYPHOSPHINYLAMINOPHOSPHONIC ACID-GUANYLATE ESTER;
    DABP-GPPNHP
    17221
    DBH
    CHEMBL1432
    DB01672
    ZINC000000388166    		 35 C7 H6 O4 InChI=1S/C7H6O4/c8-5-3-1-
    2-4(6(5)9)7(10)11/h1-3,8-
    9H,(H,10,11);
    GLDQAMYCGOIJDV-UHFFFAOYSA-N    		 c1cc(c(c(c1)O)O)C(=O)O; O=C(O)c1cccc(O)c
    1O; OC(=O)c1cccc(O)c1O    		 2,3-DIHYDROXY-BENZOIC ACID
    17222
    DBI
    ZINC000005930818    		 1 C14 H19 N2 O7 P InChI=1S/C14H19N2O7P/c1-7
    -3-9-10(4-8(7)2)16(6-15-9
    )14-12(18)13(11(5-17)22-1
    4)23-24(19,20)21/h3-4,6,1
    1-14,17-18H,5H2,1-2H3,(H2
    ,19,20,21)/t11-,12-,13-,1
    4+/m1/s1;
    JIABVZWSYKDHDJ-SYQHCUMBSA-N    		 O=P(O)(O)OC3C(OC(n2cnc1cc(c(cc12)C)C)C3O
    )CO; Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP
    (=O)(O)O)O; Cc1cc2c(cc1C)n(cn2)[C@@H]3[C
    @@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)O; Cc
    1cc2ncn([C@H]3O[C@H](CO)[C@@H](O[P](O)(O
    )=O)[C@H]3O)c2cc1C; Cc1cc2ncn([CH]3O[CH]
    (CO)[CH](O[P](O)(O)=O)[CH]3O)c2cc1C    		 PHOSPHORIC ACID MONO-[5-(5,6-DIMETHYL-BENZOIMIDAZOL-1-YL)-4-HYDROXY-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-YL] ESTER;
    DIMETHYLBENZIMIDAZOLE-NUCLEOTIDE
    17223
    DBJ
    ZINC000004271832    		 9 C9 H10 O3 InChI=1S/C9H10O3/c10-6-7-
    2-1-3-8-9(7)12-5-4-11-8/h
    1-3,10H,4-6H2;
    WATIARBIFSKYKC-UHFFFAOYSA-N    		 O1c2c(OCC1)cccc2CO; OCc1cccc2OCCOc12; c1
    cc(c2c(c1)OCCO2)CO    		 2,3-dihydro-1,4-benzodioxin-5-ylmethanol
    17224
    DBK
    ZINC000058632934    		 1 C34 H52 O10 InChI=1S/C34H52O10/c1-8-1
    0-11-12-13-14-15-16-17-18
    -27(36)42-26-20-32(6,44-2
    3(5)35)24-19-25(41-30(37)
    21(3)9-2)22(4)28(24)29-34
    (26,40)33(7,39)31(38)43-2
    9/h9,24-26,29,39-40H,8,10
    -20H2,1-7H3/b21-9-/t24-,2
    5+,26-,29-,32-,33+,34+/m0
    /s1;
    PTOLDSROGFHZGU-VFCZBPRFSA-N    		 CCCCCCCCCCCC(=O)O[C@H]1C[C@](C)(OC(C)=O)
    [C@H]2C[C@@H](OC(=O)\C(C)=C/C)C(=C2[C@@H
    ]3OC(=O)[C@@](C)(O)[C@@]13O)C; CCCCCCCCC
    CCC(=O)O[CH]1C[C](C)(OC(C)=O)[CH]2C[CH](
    OC(=O)C(C)=CC)C(=C2[CH]3OC(=O)[C](C)(O)[
    C]13O)C; CCCCCCCCCCCC(=O)O[C@H]1C[C@]([C
    @H]2C[C@H](C(=C2[C@H]3[C@]1([C@](C(=O)O3
    )(C)O)O)C)OC(=O)/C(=C\C)/C)(C)OC(=O)C; C
    CCCCCCCCCCC(=O)OC1CC(C2CC(C(=C2C3C1(C(C(
    =O)O3)(C)O)O)C)OC(=O)C(=CC)C)(C)OC(=O)C;
    O=C3OC2C1=C(C(OC(=O)\C(=C/C)C)CC1C(OC(=
    O)C)(CC(OC(=O)CCCCCCCCCCC)C2(O)C3(O)C)C)
    C    		 (3S,3aR,4S,6S,6aS,8R,9bS)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-4-yl dodecanoate
    17225
    DBM
    DB03952
    ZINC000006521062    		 3 C12 H16 N4 O4 InChI=1S/C12H16N4O4/c1-5-
    7-11(14-3-13-5)16(4-15-7)
    12-9(19)8(18)10(20-12)6(2
    )17/h3-4,6,8-10,12,17-19H
    ,1-2H3/t6-,8+,9-,10-,12-/
    m1/s1;
    XJZDIUOABWMPLZ-FHQKJXBVSA-N    		 C[CH](O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c
    (C)ncnc23; C[C@@H](O)[C@H]1O[C@H]([C@H](
    O)[C@@H]1O)n2cnc3c(C)ncnc23; Cc1c2c(ncn1
    )n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)[C@@
    H](C)O)O)O; n2c1c(ncnc1n(c2)C3OC(C(O)C3O
    )C(O)C)C; Cc1c2c(ncn1)n(cn2)C3C(C(C(O3)C
    (C)O)O)O    		 9-(6-DEOXY-BETA-D-ALLOFURANOSYL)-6-METHYLPURINE
    17226
    DBN
    ZINC000033913599    		 0 C23 H20 N6 S InChI=1S/C23H20N6S/c1-3-1
    5(21-24-9-10-25-21)4-2-14
    (1)19-7-8-20(30-19)23-28-
    17-6-5-16(13-18(17)29-23)
    22-26-11-12-27-22/h1-8,13
    H,9-12H2,(H,24,25)(H,26,2
    7)(H,28,29);
    KPAUDMFCLSTUBG-UHFFFAOYSA-N    		 c1cc(ccc1c2ccc(s2)c3[nH]c4cc(ccc4n3)C5=N
    CCN5)C6=NCCN6; n3c2c(cc(C1=NCCN1)cc2)nc3
    c4sc(cc4)c6ccc(C5=NCCN5)cc6; C1CN=C(N1)c
    2ccc(cc2)c3sc(cc3)c4[nH]c5cc(ccc5n4)C6=N
    CCN6    		 6-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-2-{5-[4-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)PHENYL]THIEN-2-YL}-1H-BENZIMIDAZOLE;
    DB819
    17227
    DBO
    ZINC000013979653    		 4 C33 H32 N2 O3 InChI=1S/C33H32N2O3/c1-23
    -10-9-13-25(18-23)21-34-2
    2-30(36)29(19-24-11-3-2-4
    -12-24)35-33(37)28-20-26-
    14-5-7-16-31(26)38-32-17-
    8-6-15-27(28)32/h2-18,20,
    29-30,34,36H,19,21-22H2,1
    H3,(H,35,37)/t29-,30+/m0/
    s1;
    BNWZCXDHHPBQOX-XZWHSSHBSA-N    		 Cc1cccc(c1)CNC[C@H]([C@H](Cc2ccccc2)NC(=
    O)C3=Cc4ccccc4Oc5c3cccc5)O; Cc1cccc(CNC[
    C@@H](O)[C@H](Cc2ccccc2)NC(=O)C3=Cc4cccc
    c4Oc5ccccc35)c1; Cc1cccc(CNC[CH](O)[CH](
    Cc2ccccc2)NC(=O)C3=Cc4ccccc4Oc5ccccc35)c
    1; O=C(C1=Cc3c(Oc2c1cccc2)cccc3)NC(Cc4cc
    ccc4)C(O)CNCc5cccc(c5)C; Cc1cccc(c1)CNCC
    (C(Cc2ccccc2)NC(=O)C3=Cc4ccccc4Oc5c3cccc
    5)O    		 N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHYLBENZYL)AMINO]PROPYL}DIBENZO[B,F]OXEPINE-10-CARBOXAMIDE
    17228
    DBP
    ZINC000002555318    		 0 C7 H10 N2 InChI=1S/C7H10N2/c8-5-6-2
    -1-3-7(9)4-6/h1-4H,5,8-9H
    2;
    ZDBWYUOUYNQZBM-UHFFFAOYSA-N    		 c1cc(cc(c1)N)CN; NCc1cccc(N)c1; NCc1cc(N
    )ccc1    		 1,3-DIAMINOBENZYL PHENYLALANINE
    17229
    DBQ
    CHEMBL255465
    DB04367
    ZINC000017836932    		 5 C11 H11 N5 O2 InChI=1S/C11H11N5O2/c12-1
    1-15-8(10(18)16-11)6-2-4-
    14-9(17)7-5(6)1-3-13-7/h1
    ,3,13H,2,4H2,(H,14,17)(H3
    ,12,15,16,18)/b8-6-;
    JYRJOQGKGMHTOO-VURMDHGXSA-N    		 c1c[nH]c2c1/C(=C\3/C(=O)NC(=N3)N)/CCNC2=
    O; NC1=N/C(C(=O)N1)=C2/CCNC(=O)c3[nH]ccc
    23; NC1=NC(C(=O)N1)=C2CCNC(=O)c3[nH]ccc2
    3; O=C1C(\N=C(N)N1)=C3\c2ccnc2C(=O)NCC3;
    c1c[nH]c2c1C(=C3C(=O)NC(=N3)N)CCNC2=O    		 DEBROMOHYMENIALDISINE
    17230
    DBR
    DB04032    		 1 C27 H37 N3 O3 S InChI=1S/C27H37N3O3S/c1-3
    0(2)24-9-5-8-23-22(24)7-6
    -10-25(23)34(32,33)29-12-
    4-3-11-28-26(31)27-16-19-
    13-20(17-27)15-21(14-19)1
    8-27/h5-10,19-21,29H,3-4,
    11-18H2,1-2H3,(H,28,31)/t
    19-,20+,21-,27-;
    RCSLIFYNVZXHOC-PHWDIDRRSA-N    		 O=S(=O)(c2c1cccc(N(C)C)c1ccc2)NCCCCNC(=O
    )C35CC4CC(CC(C3)C4)C5; CN(C)c1cccc2c1ccc
    c2[S](=O)(=O)NCCCCNC(=O)C34CC5CC(CC(C5)C
    3)C4; CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCN
    C(=O)C34CC5CC(C3)CC(C5)C4    		 ADAMANTANE-1-CARBOXYLIC ACID-5-DIMETHYLAMINO-NAPHTHALENE-1-SULFONYLAMINO-BUTYL-AMIDE
    17231
    DBS
    DB02710    		 20 C10 H11 N O6 InChI=1S/C10H11NO6/c12-4-
    6(10(16)17)11-9(15)5-2-1-
    3-7(13)8(5)14/h1-3,6,12-1
    4H,4H2,(H,11,15)(H,16,17)
    /t6-/m0/s1;
    VDTYHTVHFIIEIL-LURJTMIESA-N    		 c1cc(c(c(c1)O)O)C(=O)NC(CO)C(=O)O; c1cc(
    c(c(c1)O)O)C(=O)N[C@@H](CO)C(=O)O; OC[CH
    ](NC(=O)c1cccc(O)c1O)C(O)=O; O=C(O)C(NC(
    =O)c1cccc(O)c1O)CO; OC[C@H](NC(=O)c1cccc
    (O)c1O)C(O)=O    		 2-(2,3-DIHYDROXY-BENZOYLAMINO)-3-HYDROXY-PROPIONIC ACID;
    2,3,-DIHYDROXYBENZOYLSERINE
    17232
    DBT
    ZINC000053683118    		 1 C14 H17 N O3 S InChI=1S/C14H17NO3S/c1-2-
    3-4-5-6-7-9-11(16)10-14(1
    9-8-15-10)13(18)12(9)17/h
    8,17H,2-7H2,1H3;
    CAPIRLKYURUNFL-UHFFFAOYSA-N    		 CCCCCCCC1=C(C(=O)c2c(ncs2)C1=O)O; O=C2c1
    scnc1C(=O)C(=C2O)CCCCCCC; CCCCCCCC1=C(O)
    C(=O)c2scnc2C1=O    		 5-HEPTYL-6-HYDROXY-1,3-BENZOTHIAZOLE-4,7-DIONE
    17233
    DBU
    DB03720    		 0 C4 H7 N O2 InChI=1S/C4H7NO2/c1-2-3(5
    )4(6)7/h2H,5H2,1H3,(H,6,7
    )/b3-2-;
    PAWSVPVNIXFKOS-IHWYPQMZSA-N    		 O=C(O)C(=C/C)/N; C\C=C(\C(=O)O)/N; CC=C(
    N)C(O)=O; C\C=C(/N)C(O)=O; CC=C(C(=O)O)N    		 (2Z)-2-AMINOBUT-2-ENOIC ACID;
    Z-DEHYDROBUTYRINE
    17234
    DBV
    ZINC000056871439    		 92 C33 H36 N4 O6 InChI=1S/C33H36N4O6/c1-7-
    20-19(6)32(42)37-27(20)14
    -25-18(5)23(10-12-31(40)4
    1)29(35-25)15-28-22(9-11-
    30(38)39)17(4)24(34-28)13
    -26-16(3)21(8-2)33(43)36-
    26/h7-8,14-15,26,35H,1-2,
    9-13H2,3-6H3,(H,36,43)(H,
    37,42)(H,38,39)(H,40,41)/
    b27-14-,28-15-/t26-/m1/s1;
    ZQHDSLZHMAUUQK-ZTYGKHTCSA-N    		 Cc1c(c([nH]c1\C=C/2\C(=C(C(=O)N2)C)C=C)\
    C=C/3\C(=C(C(=N3)C[C@@H]4C(=C(C(=O)N4)C=
    C)C)C)CCC(=O)O)CCC(=O)O; Cc1c(c([nH]c1C=
    C2C(=C(C(=O)N2)C)C=C)C=C3C(=C(C(=N3)CC4C
    (=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O; C
    C1=C(C=C)C(=O)N[CH]1CC2=NC(=Cc3[nH]c(C=C
    4NC(=O)C(=C4C=C)C)c(C)c3CCC(O)=O)C(=C2C)
    CCC(O)=O; CC1=C(C=C)C(=O)N[C@@H]1CC2=N\C
    (=C/c3[nH]c(\C=C4/NC(=O)C(=C4C=C)C)c(C)c
    3CCC(O)=O)C(=C2C)CCC(O)=O    		 15,16-DIHYDROBILIVERDIN
    17235
    DBW
    ZINC000058632442    		 1 C18 H15 N O4 InChI=1S/C18H15NO4/c20-15
    -2-1-10-5-14-12-7-17-16(2
    2-9-23-17)6-11(12)3-4-19(
    14)8-13(10)18(15)21/h1-5,
    20-21H,6-9H2;
    LCTIMSLMTIKISI-UHFFFAOYSA-N    		 c1cc(c(c2c1C=C3C4=C(CC5=C(C4)OCO5)C=CN3C
    2)O)O; Oc1ccc2C=C3N(Cc2c1O)C=CC4=C3CC5=C
    (C4)OCO5    		 4,14-dihydro-8H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline-9,10-diol
    17236
    DBX
    CHEMBL1232131
    DB13529
    ZINC000001663856    		 4 C6 H6 O5 S InChI=1S/C6H6O5S/c7-4-1-2
    -5(8)6(3-4)12(9,10)11/h1-
    3,7-8H,(H,9,10,11);
    IKQCSJBQLWJEPU-UHFFFAOYSA-N    		 O=S(=O)(O)c1cc(O)ccc1O; c1cc(c(cc1O)S(=O
    )(=O)O)O; Oc1ccc(O)c(c1)[S](O)(=O)=O    		 2,5-dihydroxybenzenesulfonic acid
    17237
    DBY
    CHEMBL1232132
    DB07637
    ZINC000000057299    		 1 C9 H9 Br2 N O3 InChI=1S/C9H9Br2NO3/c10-5
    -1-4(2-6(11)8(5)13)3-7(12
    )9(14)15/h1-2,7,13H,3,12H
    2,(H,14,15)/t7-/m0/s1;
    COESHZUDRKCEPA-ZETCQYMHSA-N    		 Brc1cc(cc(Br)c1O)CC(C(=O)O)N; c1c(cc(c(c
    1Br)O)Br)C[C@@H](C(=O)O)N; N[C@@H](Cc1cc
    (Br)c(O)c(Br)c1)C(O)=O; c1c(cc(c(c1Br)O)
    Br)CC(C(=O)O)N; N[CH](Cc1cc(Br)c(O)c(Br)
    c1)C(O)=O    		 3,5 DIBROMOTYROSINE
    17238
    DBZ
    DB03992    		 0 C10 H12 N2 O3 InChI=1S/C10H12N2O3/c11-8
    (10(14)15)6-12-9(13)7-4-2
    -1-3-5-7/h1-5,8H,6,11H2,(
    H,12,13)(H,14,15)/t8-/m0/
    s1;
    BMHTVISVLHMFTC-QMMMGPOBSA-N    		 O=C(NCC(C(=O)O)N)c1ccccc1; N[CH](CNC(=O)
    c1ccccc1)C(O)=O; c1ccc(cc1)C(=O)NCC(C(=O
    )O)N; c1ccc(cc1)C(=O)NC[C@@H](C(=O)O)N;
    N[C@@H](CNC(=O)c1ccccc1)C(O)=O    		 3-(BENZOYLAMINO)-L-ALANINE
    17239
    DC
    CHEMBL374699
    DB03798
    ZINC000003861759    		 86 C9 H14 N3 O7 P InChI=1S/C9H14N3O7P/c10-7
    -1-2-12(9(14)11-7)8-3-5(1
    3)6(19-8)4-18-20(15,16)17
    /h1-2,5-6,8,13H,3-4H2,(H2
    ,10,11,14)(H2,15,16,17)/t
    5-,6+,8+/m0/s1;
    NCMVOABPESMRCP-SHYZEUOFSA-N    		 NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](C
    O[P](O)(O)=O)O2; NC1=NC(=O)N(C=C1)[CH]2C
    [CH](O)[CH](CO[P](O)(O)=O)O2; C1C(C(OC1N
    2C=CC(=NC2=O)N)COP(=O)(O)O)O; O=C1N=C(N)
    C=CN1C2OC(C(O)C2)COP(=O)(O)O; C1[C@@H]([
    C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)
    O    		 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE
    17240
    DC0
    ZINC000098208792    		 0 C15 H24 N2 O2 InChI=1S/C15H24N2O2/c1-11
    (2)8-13(16)10-17-14(15(18
    )19)9-12-6-4-3-5-7-12/h3-
    7,11,13-14,17H,8-10,16H2,
    1-2H3,(H,18,19)/t13-,14-/
    m0/s1;
    ZTDJCNPVROYUSY-KBPBESRZSA-N    		 CC(C)C[CH](N)CN[CH](Cc1ccccc1)C(O)=O; CC
    (C)C[C@@H](CN[C@@H](Cc1ccccc1)C(=O)O)N;
    CC(C)CC(CNC(Cc1ccccc1)C(=O)O)N; CC(C)C[C
    @H](N)CN[C@@H](Cc1ccccc1)C(O)=O; O=C(O)C
    (NCC(N)CC(C)C)Cc1ccccc1    		 N-[(2S)-2-amino-4-methylpentyl]-L-phenylalanine
    17241
    DC1
    ZINC000100008249    		 6 C8 H12 O2 InChI=1S/C8H12O2/c1-8(2)4
    -6(9)3-7(10)5-8/h3-5H2,1-
    2H3;
    BADXJIPKFRBFOT-UHFFFAOYSA-N    		 CC1(CC(=O)CC(=O)C1)C; O=C1CC(=O)CC(C)(C)
    C1; CC1(C)CC(=O)CC(=O)C1    		 5,5-DIMETHYLCYCLOHEXANE-1,3-DIONE;
    2,2 DIMETHYL,1,6 CYCLOHEXA DIONE;
    DIMEDONE
    17242
    DC2
    ZINC000058631730    		 1 C7 H11 Cl2 N O3 S InChI=1S/C7H11Cl2NO3S/c1-
    4(11)10-5(7(12)13)3-14-6(
    9)2-8/h5-6H,2-3H2,1H3,(H,
    10,11)(H,12,13)/t5-,6+/m0
    /s1;
    IORNBBWVBAMRIG-NTSWFWBYSA-N    		 CC(=O)N[C@@H](CS[C@H](CCl)Cl)C(=O)O; CC(
    =O)N[CH](CS[CH](Cl)CCl)C(O)=O; CC(=O)NC(
    CSC(CCl)Cl)C(=O)O; CC(=O)N[C@@H](CS[C@@H
    ](Cl)CCl)C(O)=O; O=C(NC(C(=O)O)CSC(Cl)CC
    l)C    		 N-acetyl-S-[(1S)-1,2-dichloroethyl]-L-cysteine
    17243
    DC3
    ZINC000095921154    		 2 C19 H19 F3 N4 InChI=1S/C19H19F3N4/c1-12
    -3-2-4-13(7-12)19-11-26(2
    5-24-19)6-5-15(23)8-14-9-
    17(21)18(22)10-16(14)20/h
    2-4,7,9-11,15H,5-6,8,23H2
    ,1H3/t15-/m0/s1;
    BNUZDHPPDRXKCH-HNNXBMFYSA-N    		 Cc1cccc(c1)c2cn(nn2)CC[C@@H](Cc3cc(c(cc3
    F)F)F)N; Cc1cccc(c1)c2cn(CC[CH](N)Cc3cc(
    F)c(F)cc3F)nn2; Cc1cccc(c1)c2cn(CC[C@H](
    N)Cc3cc(F)c(F)cc3F)nn2; Cc1cccc(c1)c2cn(
    nn2)CCC(Cc3cc(c(cc3F)F)F)N; Fc1cc(c(F)cc
    1F)CC(N)CCn2nnc(c2)c3cccc(c3)C    		 (2R)-4-[4-(3-methylphenyl)-1H-1,2,3-triazol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine
    17244
    DC4
    CHEMBL344922
    ZINC000004798194    		 2 C12 H7 Cl O InChI=1S/C12H7ClO/c13-8-5
    -6-12-10(7-8)9-3-1-2-4-11
    (9)14-12/h1-7H;
    PRKTYWJFCODJOA-UHFFFAOYSA-N    		 Clc2cc1c3ccccc3oc1cc2; c1ccc2c(c1)c3cc(c
    cc3o2)Cl; Clc1ccc2oc3ccccc3c2c1    		 2-CHLORODIBENZOFURAN
    17245
    DC5
    CHEMBL1232135
    ZINC000002010357    		 3 C12 H8 Cl2 InChI=1S/C12H8Cl2/c13-10-
    7-4-8-11(14)12(10)9-5-2-1
    -3-6-9/h1-8H;
    IYZWUWBAFUBNCH-UHFFFAOYSA-N    		 Clc1cccc(Cl)c1c2ccccc2; c1ccc(cc1)c2c(cc
    cc2Cl)Cl; Clc2cccc(Cl)c2c1ccccc1    		 2,6-DICHLOROBIPHENYL
    17246
    DC6    		 1 C14 H22 O5 InChI=1S/C14H22O5/c1-13(2
    ,3)19-11(16)9-8-14(4,12(1
    7)18-5)7-6-10(9)15/h9H,6-
    8H2,1-5H3/t9-,14+/m0/s1;
    KLZBEQAKBDGOQP-LKFCYVNXSA-N    		 CC1(CCC(=O)C(C1)C(=O)OC(C)(C)C)C(=O)OC;
    C[C@]1(CCC(=O)[C@H](C1)C(=O)OC(C)(C)C)C(
    =O)OC; COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O
    )OC(C)(C)C; COC(=O)[C@]1(C)CCC(=O)[C@H](
    C1)C(=O)OC(C)(C)C    		 ~{O}3-~{tert}-butyl ~{O}1-methyl (1~{R},3~{S})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
    17247
    DC7
    ZINC000225476656    		 1 C16 H22 N4 O S InChI=1S/C16H22N4OS/c1-20
    (10-13-3-2-6-18-9-13)11-1
    5-19-14(12-22-15)16(21)4-
    7-17-8-5-16/h2-3,6,9,12,1
    7,21H,4-5,7-8,10-11H2,1H3;
    QKMHFIHZICPGSU-UHFFFAOYSA-N    		 CN(Cc1cccnc1)Cc2nc(cs2)C3(CCNCC3)O; c1cc
    (cnc1)CN(Cc3nc(C2(O)CCNCC2)cs3)C; CN(Cc1
    cccnc1)Cc2scc(n2)C3(O)CCNCC3    		 4-[2-({methyl[(pyridin-3-yl)methyl]amino}methyl)-1,3-thiazol-4-yl]piperidin-4-ol
    17248
    DC8
    CHEMBL236718
    DB07638
    ZINC000014972438    		 4 C18 H16 F2 O3 InChI=1S/C18H16F2O3/c19-1
    8(20)8-14-13-7-12(22)5-6-
    16(13)23-17(15(14)9-18)10
    -1-3-11(21)4-2-10/h1-7,14
    -15,17,21-22H,8-9H2/t14-,
    15-,17-/m0/s1;
    QJSMFUTULGSHNQ-ZOBUZTSGSA-N    		 Oc1ccc(cc1)[CH]2Oc3ccc(O)cc3[CH]4CC(F)(F
    )C[CH]24; Oc1ccc(cc1)[C@@H]2Oc3ccc(O)cc3
    [C@@H]4CC(F)(F)C[C@H]24; c1cc(ccc1[C@H]2
    [C@H]3CC(C[C@H]3c4cc(ccc4O2)O)(F)F)O; FC
    4(F)CC2C(c3c(OC2c1ccc(O)cc1)ccc(O)c3)C4;
    c1cc(ccc1C2C3CC(CC3c4cc(ccc4O2)O)(F)F)O    		 (3AS,4R,9BR)-2,2-DIFLUORO-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL
    17249
    DCA
    DB01829
    ZINC000085433024    		 13 C21 H36 N7 O16 P3 InChI=1S/C21H36N7O16P3/c1
    -4-23-12(29)5-6-24-19(32)
    16(31)21(2,3)8-41-47(38,3
    9)44-46(36,37)40-7-11-15(
    43-45(33,34)35)14(30)20(4
    2-11)28-10-27-13-17(22)25
    -9-26-18(13)28/h9-11,14-1
    6,20,30-31H,4-8H2,1-3H3,(
    H,23,29)(H,24,32)(H,36,37
    )(H,38,39)(H2,22,25,26)(H
    2,33,34,35)/t11-,14-,15-,
    16+,20-/m1/s1;
    ILWZMFJBPIYQKW-IBOSZNHHSA-N    		 CCNC(=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; O=C(NCC)CCN
    C(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3O
    C(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O; CCN
    C(=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; CCNC
    (=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; CCNC(=O
    )CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC
    1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O    		 DESULFO-COENZYME A
    17250
    DCB
    DB04086
    ZINC000024985847    		 2 C18 H23 F N2 O14 InChI=1S/C18H23FN2O14/c19
    -11-13(25)16(35-18-15(27)
    14(26)12(24)9(4-22)33-18)
    10(5-23)34-17(11)32-8-2-1
    -6(20(28)29)3-7(8)21(30)3
    1/h1-3,9-18,22-27H,4-5H2/
    t9-,10-,11-,12-,13-,14+,1
    5-,16-,17-,18+/m1/s1;
    WFVCNOHOODVBQK-IUBYCILNSA-N    		 c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])O[C@
    H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H
    ]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)
    O)F; OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@
    H](F)[C@@H](O[C@@H]2CO)Oc3ccc(cc3[N+]([O
    -])=O)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@
    H]1O; c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-
    ])OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)
    O)O)F; [O-][N+](=O)c3ccc(OC2OC(C(OC1OC(C
    (O)C(O)C1O)CO)C(O)C2F)CO)c([N+]([O-])=O)
    c3; OC[CH]1O[CH](O[CH]2[CH](O)[CH](F)[CH
    ](O[CH]2CO)Oc3ccc(cc3[N+]([O-])=O)[N+]([
    O-])=O)[CH](O)[CH](O)[CH]1O    		 2,4-DINITROPHENYL-2-DEOXY-2-FLUORO-BETA-D-CELLOBIOSIDE;
    2',4'-DINITROPHENYL-2DEOXY-2-FLURO-B-D-CELLOBIOSIDE
    17251
    DCC
    DB03264
    ZINC000096014531    		 23 C33 H58 N7 O17 P3 S InChI=1S/C33H58N7O17P3S/c
    1-4-5-6-7-8-9-10-11-12-13
    -24(42)61-17-16-35-23(41)
    14-15-36-31(45)28(44)33(2
    ,3)19-54-60(51,52)57-59(4
    9,50)53-18-22-27(56-58(46
    ,47)48)26(43)32(55-22)40-
    21-39-25-29(34)37-20-38-3
    0(25)40/h20-22,26-28,32,4
    3-44H,4-19H2,1-3H3,(H,35,
    41)(H,36,45)(H,49,50)(H,5
    1,52)(H2,34,37,38)(H2,46,
    47,48)/t22-,26-,27-,28+,3
    2-/m1/s1;
    YMCXGHLSVALICC-GMHMEAMDSA-N    		 CCCCCCCCCCCC(=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)n2
    cnc3c(N)ncnc23; CCCCCCCCCCCC(=O)SCCNC(=O
    )CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC
    1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O;
    CCCCCCCCCCCC(=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=C(SCCNC(=O)CCNC(=O)C(O)
    C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c
    (ncnc12)N)C(O)C3OP(=O)(O)O)CCCCCCCCCCC;
    CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)
    C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[C
    H]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)nc
    nc23    		 DODECYL-COA
    17252
    DCD
    CHEMBL961
    DB02520
    ZINC000003633221    		 8 C5 H11 N S2 InChI=1S/C5H11NS2/c1-3-6(
    4-2)5(7)8/h3-4H2,1-2H3,(H
    ,7,8);
    LMBWSYZSUOEYSN-UHFFFAOYSA-N    		 S=C(S)N(CC)CC; CCN(CC)C(S)=S; CCN(CC)C(=
    S)S    		 DIETHYLCARBAMODITHIOIC ACID
    17253
    DCE
    CHEMBL16370
    DB03733
    ZINC000008220695    		 8 C2 H4 Cl2 InChI=1S/C2H4Cl2/c3-1-2-4
    /h1-2H2;
    WSLDOOZREJYCGB-UHFFFAOYSA-N    		 ClCCCl; C(CCl)Cl 1,2-DICHLOROETHANE;
    ETHYLENE DICHLORIDE
    17254
    DCF
    CHEMBL1580
    DB00552
    ZINC000003806262    		 8 C11 H16 N4 O4 InChI=1S/C11H16N4O4/c16-3
    -8-6(17)1-9(19-8)15-5-14-
    10-7(18)2-12-4-13-11(10)1
    5/h4-9,16-18H,1-3H2,(H,12
    ,13)/t6-,7+,8+,9+/m0/s1;
    FPVKHBSQESCIEP-JQCXWYLXSA-N    		 OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3[C@H](O)C
    NC=Nc23; c1nc2c(n1C3CC(C(O3)CO)O)N=CNCC2
    O; n2c1c(N=CNCC1O)n(c2)C3OC(C(O)C3)CO; c
    1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO)O)N=CN
    C[C@H]2O; OC[CH]1O[CH](C[CH]1O)n2cnc3[CH
    ](O)CNC=Nc23    		 2'-DEOXYCOFORMYCIN
    17255
    DCG    		 0 C10 H14 N5 O7 P InChI=1/C10H14N5O7P/c11-1
    0-13-8-7(9(17)14-10)12-3-
    15(8)6-1-4(16)5(22-6)2-21
    -23(18,19)20/h3-6,16H,1-2
    H2,(H2,18,19,20)(H3,11,13
    ,14,17)/t4-,5+,6+/m0/s1/f
    /h14,18-19H,11H2;
    LTFMZDNNPPEQNG-ZFTCRPPQDE    		 O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3)COP(=O)
    (O)O; NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](
    O)[C@@H](CO[P](O)(O)=O)O3; NC1=Nc2n(cnc2
    C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)
    O3; c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C
    (NC2=O)N; c1nc2c(n1[C@H]3C[C@@H]([C@H](O
    3)COP(=O)(O)O)O)N=C(NC2=O)N    		 2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
    17256
    DCH
    DB07639    		 1 C26 H31 N3 O3 InChI=1S/C26H31N3O3/c1-2-
    31-26(30)24(19-7-9-22(10-
    8-19)32-23-11-12-29-16-23
    )14-17-3-4-18-5-6-20(25(2
    7)28)15-21(18)13-17/h3-10
    ,13,15,23-25,29H,2,11-12,
    14,16,27-28H2,1H3;
    LOYXUXZQQVEADT-UHFFFAOYSA-N    		 CCOC(=O)C(Cc1ccc2ccc(cc2c1)C(N)N)c3ccc(c
    c3)OC4CCNC4; CCOC(=O)[C@@H](Cc1ccc2ccc(c
    c2c1)C(N)N)c3ccc(OC4CCNC4)cc3; CCOC(=O)[
    C@@H](Cc1ccc2ccc(cc2c1)C(N)N)c3ccc(cc3)O
    [C@H]4CCNC4; O=C(OCC)C(c2ccc(OC1CCNC1)cc
    2)Cc4cc3cc(ccc3cc4)C(N)N; CCOC(=O)[CH](C
    c1ccc2ccc(cc2c1)C(N)N)c3ccc(OC4CCNC4)cc3    		 3-(7-DIAMINOMETHYL-NAPHTHALEN-2-YL)-PROPIONIC ACID ETHYL ESTER
    17257
    DCI
    ZINC000002041177    		 0 C5 H13 N InChI=1S/C5H13N/c1-3-5(2)
    4-6/h5H,3-4,6H2,1-2H3/t5-
    /m0/s1;
    VJROPLWGFCORRM-YFKPBYRVSA-N    		 CCC(C)CN; CC[C@H](C)CN; CC[CH](C)CN; NCC
    (C)CC    		 2-METHYL-BUTYLAMINE;
    LEUCINOL
    17258
    DCJ
    ZINC000095920600    		 1 C14 H18 N5 O5 InChI=1S/C14H17N5O5/c1-19
    (2,3-4-20)8-9-7-18(17-16-
    9)10-5-11(13(21)22)15-12(
    6-10)14(23)24/h5-7,20H,3-
    4,8H2,1-2H3,(H-,21,22,23,
    24)/p+1;
    AQWWXXIJXFAABJ-UHFFFAOYSA-O    		 C[N+](C)(CCO)Cc1cn(nn1)c2cc(nc(c2)C(O)=O
    )C(O)=O; O=C(O)c1nc(cc(c1)n2nnc(c2)C[N+]
    (CCO)(C)C)C(=O)O; C[N+](C)(CCO)Cc1cn(nn1
    )c2cc(nc(c2)C(=O)O)C(=O)O    		 N-((1-(2,6-DICARBOXYPYRIDIN-4-YL)-1H-1,2,3-TRIAZOL-4-YL)METHYL)-2-HYDROXY-N,N-DIMETHYLETHANAMINIUM;
    HYDROXYETHYLCHOLINETRIAZOLEDIPICOLINATE
    17259
    DCK
    ZINC000000154729    		 2 C7 H16 N O3 InChI=1S/C7H15NO3/c1-8(2,
    3)5-6(9)4-7(10)11/h6,9H,4
    -5H2,1-3H3/p+1/t6-/m0/s1;
    PHIQHXFUZVPYII-LURJTMIESA-O    		 C[N+](C)(C)C[C@H](CC(=O)O)O; C[N+](C)(C)
    C[CH](O)CC(O)=O; C[N+](C)(C)C[C@@H](O)CC
    (O)=O; C[N+](C)(C)CC(CC(=O)O)O; O=C(O)CC
    (O)C[N+](C)(C)C    		 (2S)-3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium;
    D-carnitine
    17260
    DCL
    CHEMBL1232141
    ZINC000000391149    		 5 C6 H15 N O InChI=1S/C6H15NO/c1-5(2)3
    -6(7)4-8/h5-6,8H,3-4,7H2,
    1-2H3/t6-/m0/s1;
    VPSSPAXIFBTOHY-LURJTMIESA-N    		 CC(C)C[CH](N)CO; CC(C)C[C@H](N)CO; CC(C)
    C[C@@H](CO)N; CC(C)CC(CO)N; OCC(N)CC(C)C    		 2-AMINO-4-METHYL-PENTAN-1-OL;
    LEUCINOL
    17261
    DCM
    CHEMBL374699
    DB03798
    ZINC000003861759    		 58 C9 H14 N3 O7 P InChI=1S/C9H14N3O7P/c10-7
    -1-2-12(9(14)11-7)8-3-5(1
    3)6(19-8)4-18-20(15,16)17
    /h1-2,5-6,8,13H,3-4H2,(H2
    ,10,11,14)(H2,15,16,17)/t
    5-,6+,8+/m0/s1;
    NCMVOABPESMRCP-SHYZEUOFSA-N    		 NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](C
    O[P](O)(O)=O)O2; NC1=NC(=O)N(C=C1)[CH]2C
    [CH](O)[CH](CO[P](O)(O)=O)O2; C1C(C(OC1N
    2C=CC(=NC2=O)N)COP(=O)(O)O)O; O=C1N=C(N)
    C=CN1C2OC(C(O)C2)COP(=O)(O)O; C1[C@@H]([
    C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)
    O    		 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE
    17262
    DCN
    CHEMBL1232142
    DB04393
    ZINC000002027016    		 4 C12 H8 Cl2 O2 InChI=1S/C12H8Cl2O2/c13-8
    -1-4-10(5-2-8)16-12-6-3-9
    (14)7-11(12)15/h1-7,15H;
    BYNQFCJOHGOKSS-UHFFFAOYSA-N    		 Clc2cc(O)c(Oc1ccc(Cl)cc1)cc2; Oc1cc(Cl)c
    cc1Oc2ccc(Cl)cc2; c1cc(ccc1Oc2ccc(cc2O)C
    l)Cl    		 DICLOSAN
    17263
    DCO
    DB04317
    ZINC000001625170    		 1 C4 H5 Cl2 O5 P InChI=1S/C4H5Cl2O5P/c5-3(
    6)2(4(7)8)1-12(9,10)11/h1
    H2,(H,7,8)(H2,9,10,11);
    IBGSKYLUHGAGLB-UHFFFAOYSA-N    		 O=C(O)\C(=C(/Cl)Cl)CP(=O)(O)O; OC(=O)C(C
    [P](O)(O)=O)=C(Cl)Cl; C(C(=C(Cl)Cl)C(=O)
    O)P(=O)(O)O    		 3,3-DICHLORO-2-PHOSPHONOMETHYL-ACRYLIC ACID
    17264
    DCP
    CHEMBL560403
    DB03258
    ZINC000008215945    		 283 C9 H16 N3 O13 P3 InChI=1S/C9H16N3O13P3/c10
    -7-1-2-12(9(14)11-7)8-3-5
    (13)6(23-8)4-22-27(18,19)
    25-28(20,21)24-26(15,16)1
    7/h1-2,5-6,8,13H,3-4H2,(H
    ,18,19)(H,20,21)(H2,10,11
    ,14)(H2,15,16,17)/t5-,6+,
    8+/m0/s1;
    RGWHQCVHVJXOKC-SHYZEUOFSA-N    		 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O
    )N=C(N)C=C1)CC2O; C1C(C(OC1N2C=CC(=NC2=O
    )N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O; NC1=
    NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P@
    ](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O2; C1[
    C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO[P@
    @](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O; NC1=
    NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(
    =O)O[P](O)(=O)O[P](O)(O)=O)O2    		 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE
    17265
    DCQ
    CHEMBL217894
    DB07640
    ZINC000002575028    		 60 C19 H30 O4 InChI=1S/C19H30O4/c1-5-6-
    7-8-9-10-11-12-13-15-14(2
    )16(20)18(22-3)19(23-4)17
    (15)21/h5-13H2,1-4H3;
    VMEGFMNVSYVVOM-UHFFFAOYSA-N    		 O=C1C(=C(C(=O)C(OC)=C1OC)C)CCCCCCCCCC; C
    CCCCCCCCCC1=C(C(=O)C(=C(C1=O)OC)OC)C; CC
    CCCCCCCCC1=C(C)C(=O)C(=C(OC)C1=O)OC    		 2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione;
    decylubiquinone
    17266
    DCR
    CHEMBL1173381
    ZINC000006920376    		 12 C20 H40 O2 InChI=1S/C20H40O2/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18-19-20(21)22
    /h2-19H2,1H3,(H,21,22);
    VKOBVWXKNCXXDE-UHFFFAOYSA-N    		 O=C(O)CCCCCCCCCCCCCCCCCCC; CCCCCCCCCCCCC
    CCCCCCC(=O)O; CCCCCCCCCCCCCCCCCCCC(O)=O    		 icosanoic acid
    17267
    DCS
    DB02038
    ZINC000002043174    		 55 C11 H16 N3 O7 P InChI=1S/C11H16N3O7P/c1-6
    -10(15)8(3-13-9-5-20-14-1
    1(9)16)7(2-12-6)4-21-22(1
    7,18)19/h2,9,13,15H,3-5H2
    ,1H3,(H,14,16)(H2,17,18,1
    9)/t9-/m1/s1;
    NNRZSZJOQKAGTO-SECBINFHSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H]2CONC2=
    O)O; Cc1c(c(c(cn1)COP(=O)(O)O)CNC2CONC2=
    O)O; Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H]2CON
    C2=O)c1O; Cc1ncc(CO[P](O)(O)=O)c(CN[CH]2
    CONC2=O)c1O; O=C2NOCC2NCc1c(cnc(c1O)C)CO
    P(=O)(O)O    		 D-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL]-N,O-CYCLOSERYLAMIDE;
    D-PYRIDOXYL-N,O-CYCLOSERYLAMIDE-5-MONOPHOSPHATE
    17268
    DCT
    CHEMBL1201384
    ZINC000013516800    		 69 C9 H16 N3 O12 P3 InChI=1S/C9H16N3O12P3/c10
    -7-3-4-12(9(13)11-7)8-2-1
    -6(22-8)5-21-26(17,18)24-
    27(19,20)23-25(14,15)16/h
    3-4,6,8H,1-2,5H2,(H,17,18
    )(H,19,20)(H2,10,11,13)(H
    2,14,15,16)/t6-,8+/m0/s1;
    ARLKCWCREKRROD-POYBYMJQSA-N    		 C1CC(OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2
    C=CC(=NC2=O)N; C1C[C@@H](O[C@@H]1CO[P@](
    =O)(O)O[P@](=O)(O)OP(=O)(O)O)N2C=CC(=NC2
    =O)N; NC1=NC(=O)N(C=C1)[CH]2CC[CH](CO[P]
    (O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2; NC1=N
    C(=O)N(C=C1)[C@H]2CC[C@@H](CO[P@@](O)(=O
    )O[P@@](O)(=O)O[P](O)(O)=O)O2    		 2',3'-DIDEOXYCYTIDINE 5'-TRIPHOSPHATE
    17269
    DCU
    ZINC000015607914    		 2 C32 H44 N4 InChI=1S/C32H43N4/c1-36(2
    ,3)22-14-9-7-5-4-6-8-13-2
    1-35-31-24-27(34)18-20-29
    (31)28-19-17-26(33)23-30(
    28)32(35)25-15-11-10-12-1
    6-25/h10-12,15-20,23-24,3
    4H,4-9,13-14,21-22,33H2,1
    -3H3/q+1/p+1;
    VMVDKYYLBXQMAD-UHFFFAOYSA-O    		 C[N+](C)(C)CCCCCCCCCC[n+]1c2cc(N)ccc2c3c
    cc(N)cc3c1c4ccccc4; C[N+](C)(C)CCCCCCCCC
    C[n+]1c2cc(ccc2c3ccc(cc3c1c4ccccc4)N)N;
    c4c3c1ccc(cc1c(c2ccccc2)[n+](c3cc(N)c4)C
    CCCCCCCCC[N+](C)(C)C)N    		 3,8-DIAMINO-5,10'-(TRIMETHYLAMMONIUM)DECYL-6-PHENYL PHENANTHRIDINIUM;
    DECIDIUM
    17270
    DCV
    CHEMBL1651836
    ZINC000028572274    		 2 C11 H14 Cl2 N O5 P InChI=1S/C11H14Cl2NO5P/c1
    -7(15)14(16)5-4-11(20(17,
    18)19)8-2-3-9(12)10(13)6-
    8/h2-3,6,11,16H,4-5H2,1H3
    ,(H2,17,18,19)/t11-/m1/s1;
    ABGCTQYLJZGMBM-LLVKDONJSA-N    		 CC(=O)N(CCC(c1ccc(c(c1)Cl)Cl)P(=O)(O)O)O
    ; CC(=O)N(CC[C@H](c1ccc(c(c1)Cl)Cl)P(=O)
    (O)O)O; Clc1ccc(cc1Cl)C(CCN(O)C(=O)C)P(=
    O)(O)O; CC(=O)N(O)CC[CH](c1ccc(Cl)c(Cl)c
    1)[P](O)(O)=O; CC(=O)N(O)CC[C@H](c1ccc(C
    l)c(Cl)c1)[P](O)(O)=O    		 [(1R)-3-[acetyl(hydroxy)amino]-1-(3,4-dichlorophenyl)propyl]phosphonic acid
    17271
    DCW
    CHEMBL1458
    ZINC000000157375    		 35 C13 H24 N2 O InChI=1S/C13H24N2O/c16-13
    (14-11-7-3-1-4-8-11)15-12
    -9-5-2-6-10-12/h11-12H,1-
    10H2,(H2,14,15,16);
    ADFXKUOMJKEIND-UHFFFAOYSA-N    		 C1CCC(CC1)NC(=O)NC2CCCCC2; O=C(NC1CCCCC1
    )NC2CCCCC2    		 DICYCLOHEXYLUREA
    17272
    DCX
    DB07641
    ZINC000003130911    		 3 C12 H27 O P InChI=1S/C12H27OP/c1-4-5-
    6-7-8-9-10-11-12-14(2,3)1
    3/h4-12H2,1-3H3;
    GSVLCKASFMVUSW-UHFFFAOYSA-N    		 CCCCCCCCCCP(=O)(C)C; O=P(CCCCCCCCCC)(C)C
    ; CCCCCCCCCC[P](C)(C)=O    		 DECYL(DIMETHYL)PHOSPHINE OXIDE;
    DIMETHYLDECYLPHOSPHINE OXIDE
    17273
    DCY
    CHEMBL171281
    DB03201
    ZINC000000895347    		 3 C3 H7 N O2 S InChI=1S/C3H7NO2S/c4-2(1-
    7)3(5)6/h2,7H,1,4H2,(H,5,
    6)/t2-/m1/s1;
    XUJNEKJLAYXESH-UWTATZPHSA-N    		 N[CH](CS)C(O)=O; O=C(O)C(N)CS; C(C(C(=O)
    O)N)S; C([C@H](C(=O)O)N)S; N[C@H](CS)C(O
    )=O    		 D-CYSTEINE
    17274
    DCZ
    CHEMBL66115
    DB02594
    ZINC000018286013    		 30 C9 H13 N3 O4 InChI=1S/C9H13N3O4/c10-7-
    1-2-12(9(15)11-7)8-3-5(14
    )6(4-13)16-8/h1-2,5-6,8,1
    3-14H,3-4H2,(H2,10,11,15)
    /t5-,6+,8+/m0/s1;
    CKTSBUTUHBMZGZ-SHYZEUOFSA-N    		 NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO)O2
    ; NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H]
    (CO)O2; C1C(C(OC1N2C=CC(=NC2=O)N)CO)O; C
    1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)
    O; O=C1N=C(N)C=CN1C2OC(C(O)C2)CO    		 2'-DEOXYCYTIDINE
    17275
    DD0    		 1 C14 H18 F2 N4 O3 InChI=1S/C14H18F2N4O3/c1-
    23-11-9-7(18-13(17)19-11)
    6-20(12(9)22)10-8(21)4-2-
    3-5-14(10,15)16/h8,10,21H
    ,2-6H2,1H3,(H2,17,18,19)/
    t8-,10-/m0/s1;
    VWSRMVWRUFUXMB-WPRPVWTQSA-N    		 COc1nc(N)nc2CN([CH]3[CH](O)CCCCC3(F)F)C(
    =O)c12; COc1c2c(nc(n1)N)CN(C2=O)[C@H]3[C
    @H](CCCCC3(F)F)O; COc1c2c(nc(n1)N)CN(C2=
    O)C3C(CCCCC3(F)F)O; COc1nc(N)nc2CN([C@H]
    3[C@@H](O)CCCCC3(F)F)C(=O)c12    		 2-azanyl-6-[(1~{S},7~{S})-2,2-bis(fluoranyl)-7-oxidanyl-cycloheptyl]-4-methoxy-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one
    17276
    DD1
    CHEMBL251429
    DB07642
    ZINC000028971675    		 1 C21 H24 F N5 O InChI=1S/C21H24FN5O/c22-1
    6-5-2-1-4-15(16)12-27-10-
    8-14(9-11-27)13-28-18-7-3
    -6-17-19(18)20(23)26-21(2
    4)25-17/h1-7,14H,8-13H2,(
    H4,23,24,25,26);
    GYKIQIOWVKCVBP-UHFFFAOYSA-N    		 Fc1c(cccc1)CN2CCC(CC2)COc4c3c(nc(nc3ccc4
    )N)N; c1ccc(c(c1)CN2CCC(CC2)COc3cccc4c3c
    (nc(n4)N)N)F; Nc1nc(N)c2c(OCC3CCN(CC3)Cc
    4ccccc4F)cccc2n1    		 5-{[1-(2-fluorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine
    17277
    DD2
    CHEMBL1232147
    DB07643
    ZINC000053683120    		 1 C21 H23 Cl2 N5 O InChI=1S/C21H23Cl2N5O/c22
    -15-4-1-3-14(19(15)23)11-
    28-9-7-13(8-10-28)12-29-1
    7-6-2-5-16-18(17)20(24)27
    -21(25)26-16/h1-6,13H,7-1
    2H2,(H4,24,25,26,27);
    XVLUVRFYGVJKGJ-UHFFFAOYSA-N    		 Clc1c(Cl)c(ccc1)CN2CCC(CC2)COc4c3c(nc(nc
    3ccc4)N)N; Nc1nc(N)c2c(OCC3CCN(CC3)Cc4cc
    cc(Cl)c4Cl)cccc2n1; c1cc(c(c(c1)Cl)Cl)CN
    2CCC(CC2)COc3cccc4c3c(nc(n4)N)N    		 5-{[1-(2,3-dichlorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine
    17278
    DD3
    CHEMBL253976
    DB07644
    ZINC000028971518    		 2 C16 H15 Cl N4 O InChI=1S/C16H15ClN4O/c1-9
    (10-4-2-5-11(17)8-10)22-1
    3-7-3-6-12-14(13)15(18)21
    -16(19)20-12/h2-9H,1H3,(H
    4,18,19,20,21)/t9-/m0/s1;
    IDHINEMSCUFEIP-VIFPVBQESA-N    		 C[C@@H](c1cccc(c1)Cl)Oc2cccc3c2c(nc(n3)N
    )N; C[CH](Oc1cccc2nc(N)nc(N)c12)c3cccc(C
    l)c3; C[C@H](Oc1cccc2nc(N)nc(N)c12)c3ccc
    c(Cl)c3; Clc1cccc(c1)C(Oc3c2c(nc(nc2N)N)
    ccc3)C; CC(c1cccc(c1)Cl)Oc2cccc3c2c(nc(n
    3)N)N    		 5-[(1S)-1-(3-chlorophenyl)ethoxy]quinazoline-2,4-diamine
    17279
    DD4    		 1 C13 H14 F N3 O2 InChI=1S/C13H14FN3O2/c1-7
    -2-3-8(4-10(7)14)12-16-13
    (19-17-12)11-5-9(18)6-15-
    11/h2-4,9,11,15,18H,5-6H2
    ,1H3/t9-,11-/m1/s1;
    UGTHZDBHYCLBLY-MWLCHTKSSA-N    		 Cc1ccc(cc1F)c2nc(on2)[C@H]3C[C@H](CN3)O;
    Cc1ccc(cc1F)c2noc(n2)[CH]3C[CH](O)CN3;
    c1(cc(F)c(C)cc1)c2noc(n2)C3NCC(C3)O; Cc1
    ccc(cc1F)c2nc(on2)C3CC(CN3)O; Cc1ccc(cc1
    F)c2noc(n2)[C@H]3C[C@@H](O)CN3    		 (3R,5R)-5-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
    17280
    DD5
    CHEMBL5286787    		 1 C22 H29 F2 N3 O4 InChI=1S/C22H29F2N3O4/c23
    -22(24)31-20-6-5-16(13-21
    (20)30-18-3-1-2-4-18)19-7
    -8-27(25-19)15-17(28)14-2
    6-9-11-29-12-10-26/h5-8,1
    3,17-18,22,28H,1-4,9-12,1
    4-15H2/t17-/m1/s1;
    FRVKKFLTBQINJK-QGZVFWFLSA-N    		 O[CH](CN1CCOCC1)Cn2ccc(n2)c3ccc(OC(F)F)c
    (OC4CCCC4)c3; c1cc(c(cc1c2ccn(n2)C[C@@H]
    (CN3CCOCC3)O)OC4CCCC4)OC(F)F; O[C@H](CN1
    CCOCC1)Cn2ccc(n2)c3ccc(OC(F)F)c(OC4CCCC4
    )c3; c1cc(c(cc1c2ccn(n2)CC(CN3CCOCC3)O)O
    C4CCCC4)OC(F)F    		 (2~{R})-1-[3-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol
    17281
    DD6    		 322 C40 H54 O3 InChI=1S/C40H54O3/c1-29(1
    7-13-19-31(3)21-22-36-33(
    5)25-34(41)26-37(36,6)7)1
    5-11-12-16-30(2)18-14-20-
    32(4)23-24-40-38(8,9)27-3
    5(42)28-39(40,10)43-40/h1
    1-20,23-24,34-35,41-42H,2
    5-28H2,1-10H3/b12-11+,17-
    13+,18-14+,24-23-,29-15+,
    30-16+,31-19+,32-20+/t34-
    ,35+,39-,40+/m1/s1;
    OGHZCSINIMWCSB-WMTIXGNLSA-N    		 CC([C@H]=C[C@H]=C(C#CC=1C(C)(C)CC(CC=1C)
    O)C)=[C@H]C=[C@H]\C=C(/C)\C=C\C=C(/C)\C=
    C/C32OC2(CC(CC3(C)C)O)C; CC1=C(C(CC(C1)O
    )(C)C)C#CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=
    CC23C(CC(CC2(O3)C)O)(C)C)C)C; CC1=C(C#CC
    (\C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\
    C=C/[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)C(
    C)(C)C[C@H](O)C1; 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\[C@]23[C@](O2)(C[C@H](CC3(C)C)
    O)C)/C)/C; CC1=C(C#CC(C)=CC=CC(C)=CC=CC=
    C(C)C=CC=C(C)C=C[C]23O[C]2(C)C[CH](O)CC3
    (C)C)C(C)(C)C[CH](O)C1    		 (3S,3'R,5R,6S,7cis)-7',8'-didehydro-5,6-dihydro-5,6-epoxy-beta,beta-carotene-3,3'-diol;
    Diadinoxanthin
    17282
    DD7
    ZINC000012483301    		 1 C19 H21 N O3 S InChI=1S/C19H21NO3S/c21-1
    7-16(20-11-13-7-3-1-4-8-1
    3)15-12-22-19(23-15)18(17
    )24-14-9-5-2-6-10-14/h1-1
    0,15-21H,11-12H2/t15-,16-
    ,17+,18-,19-/m1/s1;
    PZKNEARJFSZCKB-UJWQCDCRSA-N    		 c1ccc(cc1)CNC2C3COC(O3)C(C2O)Sc4ccccc4;
    O[C@H]1[C@H](NCc2ccccc2)[C@H]3CO[C@H](O3
    )[C@@H]1Sc4ccccc4; c1ccccc1CNC3C2OC(OC2)
    C(C3O)Sc4ccccc4; O[CH]1[CH](NCc2ccccc2)[
    CH]3CO[CH](O3)[CH]1Sc4ccccc4; c1ccc(cc1)
    CN[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O
    )Sc4ccccc4    		 (1S,2S,3S,4R,5R)-2-(benzylamino)-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
    17283
    DD8
    CHEMBL4169828    		 2 C21 H20 N4 O2 InChI=1S/C21H20N4O2/c1-24
    -19-13-23-18-5-4-14(15-3-
    2-8-22-12-15)11-17(18)20(
    19)25(21(24)26)16-6-9-27-
    10-7-16/h2-5,8,11-13,16H,
    6-7,9-10H2,1H3;
    QPTLAOOZWOLYLB-UHFFFAOYSA-N    		 CN1c2cnc3ccc(cc3c2N(C1=O)C4CCOCC4)c5cccn
    c5; CN1C(=O)N(C2CCOCC2)c3c1cnc4ccc(cc34)
    c5cccnc5    		 3-methyl-1-(oxan-4-yl)-8-pyridin-3-yl-imidazo[4,5-c]quinolin-2-one
    17284
    DD9
    CHEMBL335900
    ZINC000001698517    		 0 C9 H20 InChI=1S/C9H20/c1-3-5-7-9
    -8-6-4-2/h3-9H2,1-2H3;
    BKIMMITUMNQMOS-UHFFFAOYSA-N    		 CCCCCCCCC nonane
    17285
    DDA
    CHEMBL454489
    ZINC000004831363    		 0 C6 H12 O4 InChI=1S/C6H12O4/c1-3-6(9
    )4(7)2-5(8)10-3/h3-9H,2H2
    ,1H3/t3-,4-,5-,6-/m1/s1;
    FDWRIIDFYSUTDP-KVTDHHQDSA-N    		 OC1C(OC(O)CC1O)C; C[C@@H]1[C@H]([C@@H](C
    [C@@H](O1)O)O)O; C[CH]1O[CH](O)C[CH](O)[
    CH]1O; CC1C(C(CC(O1)O)O)O; C[C@H]1O[C@@H
    ](O)C[C@@H](O)[C@@H]1O    		 beta-D-Olivopyranose;
    beta-D-Olivose;
    2,6-dideoxy-beta-D-arabino-hexopyranose;
    2,6-dideoxy-beta-D-glucopyranose;
    2,6-dideoxy-beta-D-mannopyranose;
    2-deoxy-beta-D-quinovopyranose;
    2-deoxy-beta-D-rhamnoopyranose;
    D-Olivose;
    Olivose;
    2,6-DIDEOXY-BETA-D-GLUCOSE;
    2,6-DIDEOXY-BETA-D-MANNOSE
    17286
    DDB    		 0 C7 H14 O4 InChI=1/C7H14O4/c1-4-6(9)
    7(2,10)3-5(8)11-4/h4-6,8-
    10H,3H2,1-2H3/t4-,5-,6-,7
    +/m1/s1;
    YQLFLCVNXSPEKQ-GBNDHIKLBG    		 CC1C(C(CC(O1)O)(C)O)O; C[C@H]1O[C@@H](O)
    C[C@](C)(O)[C@@H]1O; C[C@@H]1[C@H]([C@@]
    (C[C@@H](O1)O)(C)O)O; OC1(C)C(O)C(OC(O)C
    1)C; C[CH]1O[CH](O)C[C](C)(O)[CH]1O    		 3-METHYL-2,6-DIDEOXY-BETA-D-ALLOPYRANOSE;
    3-O-METHYL-2,6-DIDEOXY-BETA-D-ALTROPYRANOSE
    17287
    DDC
    CHEMBL402744
    DB04274
    ZINC000000057920    		 1 C15 H12 O3 InChI=1S/C15H12O3/c16-11-
    6-7-12-13(17)9-14(18-15(1
    2)8-11)10-4-2-1-3-5-10/h1
    -8,14,16H,9H2/t14-/m0/s1;
    SWAJPHCXKPCPQZ-AWEZNQCLSA-N    		 Oc1ccc2C(=O)C[C@H](Oc2c1)c3ccccc3; c1ccc
    (cc1)C2CC(=O)c3ccc(cc3O2)O; Oc1ccc2C(=O)
    C[CH](Oc2c1)c3ccccc3; c1ccc(cc1)[C@@H]2C
    C(=O)c3ccc(cc3O2)O; O=C2c3c(OC(c1ccccc1)
    C2)cc(O)cc3    		 7-HYDROXY-2-PHENYL-CHROMAN-4-ONE;
    5,4'-DIDEOXYFLAVANONE
    17288
    DDD
    ZINC000016052367    		 1 C12 H17 N3 O6 S InChI=1S/C12H17N3O6S/c16-
    9-2-1-7(12(20)21)14-5-15(
    9)8(4-22-6-14)11(19)13-3-
    10(17)18/h7-8H,1-6H2,(H,1
    3,19)(H,17,18)(H,20,21)/t
    7-,8-/m0/s1;
    FNEMNSFAPZMNDP-YUMQZZPRSA-N    		 C1CC(=O)N2C[N@]([C@@H]1C(=O)O)CSC[C@H]2C
    (=O)NCC(=O)O; OC(=O)CNC(=O)[CH]1CSCN2CN1
    C(=O)CC[CH]2C(O)=O; O=C(O)CNC(=O)C2N1C(=
    O)CCC(N(C1)CSC2)C(=O)O; OC(=O)CNC(=O)[C@
    @H]1CSCN2CN1C(=O)CC[C@H]2C(O)=O; C1CC(=O
    )N2CN(C1C(=O)O)CSCC2C(=O)NCC(=O)O    		 (5R,10S)-5-{[(CARBOXYMETHYL)AMINO]CARBONYL}-7-OXO-3-THIA-1,6-DIAZABICYCLO[4.4.1]UNDECANE-10-CARBOXYLIC ACID
    17289
    DDE    		 0 C13 H24 N5 O3 InChI=1S/C13H23N5O3/c1-18
    (2,3)10(12(15)19)4-5-11-1
    6-7-8(17-11)6-9(14)13(20)
    21/h7,9-10H,4-6,14H2,1-3H
    3,(H3-,15,16,17,19,20,21)
    /p+1/t9-,10+/m0/s1;
    FOOBQHKMWYGHCE-VHSXEESVSA-O    		 C[N+](C)(C)C(CCc1[nH]cc(n1)CC(C(=O)O)N)C
    (=O)N; C[N+](C)(C)[CH](CCc1[nH]cc(C[CH](
    N)C(O)=O)n1)C(N)=O; O=C(O)C(N)Cc1nc(nc1)
    CCC(C(=O)N)[N+](C)(C)C; C[N+](C)(C)[C@H]
    (CCc1[nH]cc(n1)C[C@@H](C(=O)O)N)C(=O)N;
    C[N+](C)(C)[C@H](CCc1[nH]cc(C[C@H](N)C(O
    )=O)n1)C(N)=O    		 {3-[4-(2-AMINO-2-CARBOXY-ETHYL)-1H-IMIDAZOL-2-YL]-1-CARBAMOYL-PROPYL}-TRIMETHYL-AMMONIUM;
    DIPHTHAMIDE;
    2-(3-CARBOXYAMIDO-3-(TRIMETHYLAMMONIO)PROPYL)HISTIDINE
    17290
    DDF
    CHEMBL34412
    DB12769
    ZINC000008577213    		 10 C21 H25 N5 O6 InChI=1S/C21H25N5O6/c22-2
    1-25-17-14(19(30)26-21)9-
    12(10-23-17)2-1-11-3-5-13
    (6-4-11)18(29)24-15(20(31
    )32)7-8-16(27)28/h3-6,12,
    15H,1-2,7-10H2,(H,24,29)(
    H,27,28)(H,31,32)(H4,22,2
    3,25,26,30)/t12-,15+/m1/s
    1;
    ZUQBAQVRAURMCL-DOMZBBRYSA-N    		 c1cc(ccc1CCC2CC3=C(NC2)NC(=NC3=O)N)C(=O)
    NC(CCC(=O)O)C(=O)O; NC1=NC(=O)C2=C(NC[C@
    H](CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O
    )=O)C2)N1; O=C(O)C(NC(=O)c1ccc(cc1)CCC3C
    NC=2NC(=NC(=O)C=2C3)N)CCC(=O)O; NC1=NC(=
    O)C2=C(NC[CH](CCc3ccc(cc3)C(=O)N[CH](CCC
    (O)=O)C(O)=O)C2)N1; c1cc(ccc1CC[C@@H]2CC
    3=C(NC2)NC(=NC3=O)N)C(=O)N[C@@H](CCC(=O)
    O)C(=O)O    		 5,10-DIDEAZATETRAHYDROFOLIC ACID
    17291
    DDG    		 0 C10 H14 N5 O6 P InChI=1S/C10H14N5O6P/c11-
    10-13-8-7(9(16)14-10)12-4
    -15(8)6-2-1-5(21-6)3-20-2
    2(17,18)19/h4-6H,1-3H2,(H
    2,17,18,19)(H3,11,13,14,1
    6)/t5-,6+/m0/s1;
    SDMRBYKCQICSIT-NTSWFWBYSA-N    		 O=C1c2ncn(c2N=C(N)N1)C3OC(CC3)COP(=O)(O)
    O; c1nc2c(n1C3CCC(O3)COP(=O)(O)O)N=C(NC2
    =O)N; NC1=Nc2n(cnc2C(=O)N1)[CH]3CC[CH](C
    O[P](O)(O)=O)O3; c1nc2c(n1[C@H]3CC[C@H](
    O3)COP(=O)(O)O)N=C(NC2=O)N; NC1=Nc2n(cnc
    2C(=O)N1)[C@H]3CC[C@@H](CO[P](O)(O)=O)O3    		 2',3'-DIDEOXY-GUANOSINE-5'-MONOPHOSPHATE
    17292
    DDH    		 1 C34 H32 Fe N4 O6 InChI=1S/C34H34N4O6.Fe/c1
    -15-21(7-9-31(41)42)27-14
    -28-22(8-10-32(43)44)16(2
    )24(36-28)12-29-34(20(6)4
    0)18(4)26(38-29)13-30-33(
    19(5)39)17(3)25(37-30)11-
    23(15)35-27;/h11-14H,5,7-
    10H2,1-4,6H3,(H5,35,36,37
    ,38,39,40,41,42,43,44);/q
    ;+2/p-2/b23-11-,24-12-,25
    -11-,26-13-,27-14-,28-14-
    ,29-12-,30-13-;;
    OWIWZAJUMZLTLI-IDTMDVKXSA-L    		 CC(=O)c1c(C)c2C=C3N=C(C=C4[N]5[Fe]n2c1C=
    C6N=C(C=C5C(=C4C)CCC(O)=O)C(=C6C)CCC(O)=
    O)C(=C3C(O)=C)C; Cc1c2n3c(c1C(=O)C)C=C4C
    (=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C
    8C)CCC(=O)O)C(=C(C7=C2)C(=C)O)C)CCC(=O)O
    )C; CC(=O)c1c(C)c2C=C3N=C(C=C4[N@@]5[Fe]
    n2c1C=C6N=C(C=C5C(=C4C)CCC(O)=O)C(=C6C)C
    CC(O)=O)C(=C3C(O)=C)C    		 [7,12-DEACETYL-3,8,13,17-TETRAMETHYL-21H,23H-PORPHINE-2,18-DIPROPANOATO(2-)-N21,N22,N23,N24]-IRON;
    DIACETYLDEUTEROHEME
    17293
    DDI
    ZINC000058632445    		 0 C31 H31 N O7 InChI=1S/C31H31NO7/c32-26
    -29(37)28(36)22(14-33)38-
    30(26)39-24-13-20-25(31(2
    4)21-8-4-3-5-15(21)9-10-2
    3(31)34)18-11-16-6-1-2-7-
    17(16)12-19(18)27(20)35/h
    1-8,11-12,20,22,24-26,28-
    30,33,36-37H,9-10,13-14,3
    2H2/t20-,22+,24-,25-,26+,
    28+,29+,30-,31-/m0/s1;
    QJIOPAVNMIETIF-DERWUGRYSA-N    		 c1ccc2cc3c(cc2c1)[C@H]4[C@@H](C3=O)C[C@@
    H]([C@@]45c6ccccc6CCC5=O)O[C@H]7[C@@H]([
    C@H]([C@@H]([C@H](O7)CO)O)O)N; O=C6c2cc1
    ccccc1cc2C7C4(c3ccccc3CCC4=O)C(OC5OC(C(O
    )C(O)C5N)CO)CC67; N[CH]1[CH](O)[CH](O)[C
    H](CO)O[CH]1O[CH]2C[CH]3[CH](c4cc5ccccc5
    cc4C3=O)[C]26C(=O)CCc7ccccc67; N[C@@H]1[
    C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]2
    C[C@H]3[C@H](c4cc5ccccc5cc4C3=O)[C@@]26C
    (=O)CCc7ccccc67; c1ccc2cc3c(cc2c1)C4C(C3
    =O)CC(C45c6ccccc6CCC5=O)OC7C(C(C(C(O7)CO
    )O)O)N    		 SPIRO[NAPHTHALENE-2(3H),3'(10'H)-PENTALENO[1,2-B]NAPHTHALENE]-3,10'-DIONE, 2'-[(2-AMINO-2-DEOXY-B-D-GULOPYRANOSYL)OXY]-1,1',2',3'A,4,10'A-HEXAHYDRO-,(2'R,3'AS,10'AR)-(9CI)
    17294
    DDJ
    CHEMBL398363
    ZINC000000056395    		 2 C14 H16 N2 O2 InChI=1S/C14H16N2O2/c1-17
    -13-7-9(3-5-11(13)15)10-4
    -6-12(16)14(8-10)18-2/h3-
    8H,15-16H2,1-2H3;
    JRBJSXQPQWSCCF-UHFFFAOYSA-N    		 O(c1cc(ccc1N)c2ccc(N)c(OC)c2)C; COc1cc(c
    cc1N)c2ccc(c(c2)OC)N; COc1cc(ccc1N)c2ccc
    (N)c(OC)c2    		 3,3'-dimethoxybiphenyl-4,4'-diamine;
    o-Dianisidine
    17295
    DDK    		 1 C8 H17 N O2 Se InChI=1S/C8H17NO2Se/c9-5-
    3-1-2-4-7(6-12)8(10)11/h7
    ,12H,1-6,9H2,(H,10,11)/t7
    -/m0/s1;
    PKYDFIWWGOFUJY-ZETCQYMHSA-N    		 NCCCCC[CH](C[SeH])C(O)=O; C(CCC(C[SeH])C
    (=O)O)CCN; C(CC[C@@H](C[SeH])C(=O)O)CCN;
    O=C(O)C(CCCCCN)C[SeH]; NCCCCC[C@@H](C[S
    eH])C(O)=O    		 (2R)-7-amino-2-(selanylmethyl)heptanoic acid
    17296
    DDL
    ZINC000004831362    		 0 C6 H12 O4 InChI=1S/C6H12O4/c1-3-6(9
    )4(7)2-5(8)10-3/h3-9H,2H2
    ,1H3/t3-,4-,5-,6+/m1/s1;
    FDWRIIDFYSUTDP-KAZBKCHUSA-N    		 C[C@H]1O[C@@H](O)C[C@@H](O)[C@H]1O; OC1C
    (OC(O)CC1O)C; C[CH]1O[CH](O)C[CH](O)[CH]
    1O; CC1C(C(CC(O1)O)O)O; C[C@@H]1[C@@H]([
    C@@H](C[C@@H](O1)O)O)O    		 2,6-dideoxy-beta-D-galactopyranose;
    2,6-DIDEOXY-BETA-D-GALACTOSE;
    2,6-DIDEOXY-BETA-D-TALOSE;
    2,6-dideoxy-beta-D-lyxo-hexopyranose;
    2-deoxy-beta-D-fucopyranose;
    2,6-dideoxy-D-galactose;
    2,6-dideoxy-galactose
    17297
    DDM    		 0 C6 H13 N O4 InChI=1/C6H13NO4/c8-2-3-5
    (10)6(11)4(9)1-7-3/h3-11H
    ,1-2H2/t3-,4-,5-,6-/m1/s1;
    LXBIFEVIBLOUGU-KVTDHHQDBN    		 C1[C@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O;
    OC1C(NCC(O)C1O)CO; C1C(C(C(C(N1)CO)O)O)O
    ; OC[CH]1NC[CH](O)[CH](O)[CH]1O; OC[C@H]
    1NC[C@@H](O)[C@@H](O)[C@@H]1O    		 2-HYDROXYMETHYL-PIPERIDINE-3,4,5-TRIOL;
    1,5-DIDEOXY-1,5-IMINO-D-MANNITOL
    17298
    DDN
    DB04280
    ZINC000005850864    		 4 C9 H15 N2 O8 P InChI=1S/C9H15N2O8P/c12-5
    -3-8(11-2-1-7(13)10-9(11)
    14)19-6(5)4-18-20(15,16)1
    7/h1-2,5-8,12-13H,3-4H2,(
    H,10,14)(H2,15,16,17)/t5-
    ,6+,7+,8+/m0/s1;
    ILSIYJVILUIVPM-LXGUWJNJSA-N    		 O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C[CH
    ](O)NC2=O; O[C@H]1C[C@@H](O[C@@H]1CO[P](
    O)(O)=O)N2C=C[C@@H](O)NC2=O; O=C1NC(O)C=
    CN1C2OC(C(O)C2)COP(=O)(O)O; C1C(C(OC1N2C
    =CC(NC2=O)O)COP(=O)(O)O)O; C1[C@@H]([C@H
    ](O[C@H]1N2C=C[C@H](NC2=O)O)COP(=O)(O)O)
    O    		 3,4-DIHYDRO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE;
    ((2R,3S,5R)-3-HYDROXY-5-(4-HYDROXY-2-OXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-TETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPHATE
    17299
    DDO
    DB02233
    ZINC000002035148    		 4 C6 H13 N O3 InChI=1S/C6H13NO3/c7-5(6(
    9)10)3-1-2-4-8/h5,8H,1-4,
    7H2,(H,9,10)/t5-/m1/s1;
    OLUWXTFAPJJWPL-RXMQYKEDSA-N    		 N[CH](CCCCO)C(O)=O; O=C(O)C(N)CCCCO; C(C
    CO)CC(C(=O)O)N; C(CCO)C[C@H](C(=O)O)N; N
    [C@H](CCCCO)C(O)=O    		 6-HYDROXY-D-NORLEUCINE
    17300
    DDP
    CHEMBL175083
    DB02037
    ZINC000018156496    		 1 C4 H6 N4 O2 InChI=1S/C4H6N4O2/c5-1-2(
    9)7-4(6)8-3(1)10/h5H2,(H4
    ,6,7,8,9,10);
    HWSJQFCTYLBBOF-UHFFFAOYSA-N    		 c1(c(nc(nc1O)N)O)N; Oc1nc(nc(O)c1N)N; Nc
    1nc(O)c(N)c(O)n1    		 2,4-DIAMINO-4,6-DIHYDROXYPYRIMIDINE
    17301
    DDQ
    CHEMBL1232157
    DB02613
    ZINC000001849937    		 0 C12 H27 N O InChI=1S/C12H27NO/c1-4-5-
    6-7-8-9-10-11-12-13(2,3)1
    4/h4-12H2,1-3H3;
    ZRKZFNZPJKEWPC-UHFFFAOYSA-N    		 CCCCCCCCCC[N+](C)(C)[O-]; [O-][N+](CCCCC
    CCCCC)(C)C    		 DECYLAMINE-N,N-DIMETHYL-N-OXIDE
    17302
    DDR
    ZINC000008218299    		 0 C23 H44 O5 InChI=1S/C23H44O5/c1-3-5-
    7-9-11-13-15-17-22(25)27-
    20-21(19-24)28-23(26)18-1
    6-14-12-10-8-6-4-2/h21,24
    H,3-20H2,1-2H3/t21-/m0/s1;
    GNSDEDOVXZDMKM-NRFANRHFSA-N    		 O=C(OC(COC(=O)CCCCCCCCC)CO)CCCCCCCCC; CC
    CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC; CCCC
    CCCCCC(=O)OC[CH](CO)OC(=O)CCCCCCCCC; CCC
    CCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC    		 (2S)-3-hydroxypropane-1,2-diyl didecanoate;
    1,2-DIDECANOYL-SN-GLYCEROL
    17303
    DDS
    CHEMBL1383
    DB02189
    ZINC000012501706    		 22 C10 H16 N5 O11 P3 InChI=1S/C10H16N5O11P3/c1
    1-9-8-10(13-4-12-9)15(5-1
    4-8)7-2-1-6(24-7)3-23-28(
    19,20)26-29(21,22)25-27(1
    6,17)18/h4-7H,1-3H2,(H,19
    ,20)(H,21,22)(H2,11,12,13
    )(H2,16,17,18)/t6-,7+/m0/
    s1;
    OAKPWEUQDVLTCN-NKWVEPMBSA-N    		 Nc1ncnc2n(cnc12)[C@H]3CC[C@@H](CO[P](O)(
    =O)O[P](O)(=O)O[P](O)(O)=O)O3; Nc1ncnc2n
    (cnc12)[CH]3CC[CH](CO[P](O)(=O)O[P](O)(=
    O)O[P](O)(O)=O)O3; c1nc(c2c(n1)n(cn2)[C@
    H]3CC[C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)
    OP(=O)(O)O)N; c1nc(c2c(n1)n(cn2)C3CCC(O3
    )COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N    		 2',3'-dideoxyadenosine triphosphate
    17304
    DDT
    CHEMBL176072
    DB03157
    ZINC000024640039    		 2 C33 H33 N3 O7 S2 InChI=1S/C33H33N3O7S2/c1-
    35(2)29-13-5-11-26-24(29)
    9-7-15-31(26)44(39,40)34-
    28(33(37)38)21-22-17-19-2
    3(20-18-22)43-45(41,42)32
    -16-8-10-25-27(32)12-6-14
    -30(25)36(3)4/h5-20,28,34
    H,21H2,1-4H3,(H,37,38)/t2
    8-/m0/s1;
    LUBOPDUYHWABFG-NDEPHWFRSA-N    		 CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](Cc3c
    cc(cc3)OS(=O)(=O)c4cccc5c4cccc5N(C)C)C(=
    O)O; CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C@@
    H](Cc3ccc(O[S](=O)(=O)c4cccc5c(cccc45)N(
    C)C)cc3)C(O)=O; O=S(=O)(Oc1ccc(cc1)CC(C(
    =O)O)NS(=O)(=O)c3c2cccc(N(C)C)c2ccc3)c5c
    4cccc(N(C)C)c4ccc5; CN(C)c1cccc2c1cccc2[
    S](=O)(=O)N[CH](Cc3ccc(O[S](=O)(=O)c4ccc
    c5c(cccc45)N(C)C)cc3)C(O)=O; CN(C)c1cccc
    2c1cccc2S(=O)(=O)NC(Cc3ccc(cc3)OS(=O)(=O
    )c4cccc5c4cccc5N(C)C)C(=O)O    		 N,O-DIDANSYL-L-TYROSINE
    17305
    DDU
    DB03274
    ZINC000003870698    		 3 C9 H12 N2 O4 InChI=1S/C9H12N2O4/c1-5-6
    (12)4-8(15-5)11-3-2-7(13)
    10-9(11)14/h2-3,5-6,8,12H
    ,4H2,1H3,(H,10,13,14)/t5-
    ,6+,8-/m1/s1;
    FDCFKLBIAIKUKB-GKROBHDKSA-N    		 C[C@@H]1[C@H](C[C@@H](O1)N2C=CC(=O)NC2=O
    )O; C[C@H]1O[C@H](C[C@@H]1O)N2C=CC(=O)NC
    2=O; C[CH]1O[CH](C[CH]1O)N2C=CC(=O)NC2=O
    ; CC1C(CC(O1)N2C=CC(=O)NC2=O)O; O=C1NC(=
    O)N(C=C1)C2OC(C(O)C2)C    		 2'-5'DIDEOXYURIDINE
    17306
    DDV    		 1 C16 H21 N O3 S InChI=1S/C16H21NO3S/c18-1
    4-13(17-8-10-6-7-10)12-9-
    19-16(20-12)15(14)21-11-4
    -2-1-3-5-11/h1-5,10,12-18
    H,6-9H2/t12-,13-,14+,15-,
    16-/m1/s1;
    RHZAVNISDMVYNF-IBEHDNSVSA-N    		 O[C@H]1[C@H](NCC2CC2)[C@H]3CO[C@H](O3)[C
    @@H]1Sc4ccccc4; c1ccccc1SC2C4OC(C(C2O)NC
    C3CC3)CO4; c1ccc(cc1)SC2C(C(C3COC2O3)NCC
    4CC4)O; c1ccc(cc1)S[C@@H]2[C@H]([C@@H]([
    C@H]3CO[C@@H]2O3)NCC4CC4)O; O[CH]1[CH](N
    CC2CC2)[CH]3CO[CH](O3)[CH]1Sc4ccccc4    		 (1S,2S,3S,4R,5R)-2-[(cyclopropylmethyl)amino]-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
    17307
    DDW
    ZINC000095552516    		 1 C8 H17 N O2 S InChI=1S/C8H17NO2S/c9-5-3
    -1-2-4-7(6-12)8(10)11/h7,
    12H,1-6,9H2,(H,10,11)/t7-
    /m0/s1;
    OWVFNXQLXNWAHW-ZETCQYMHSA-N    		 C(CC[C@@H](CS)C(=O)O)CCN; O=C(O)C(CCCCCN
    )CS; NCCCCC[CH](CS)C(O)=O; NCCCCC[C@@H](
    CS)C(O)=O; C(CCC(CS)C(=O)O)CCN    		 (2R)-7-amino-2-(sulfanylmethyl)heptanoic acid
    17308
    DDX
    ZINC000058631944    		 0 C5 H9 O6 P InChI=1S/C5H9O6P/c6-5-2-1
    -4(11-5)3-10-12(7,8)9/h1-
    2,4-6H,3H2,(H2,7,8,9)/t4-
    ,5-/m0/s1;
    BSKKIMXBXBXIKI-WHFBIAKZSA-N    		 O=P(OCC1OC(O)C=C1)(O)O; O[C@H]1O[C@H](CO
    [P](O)(O)=O)C=C1; C1=CC(OC1COP(=O)(O)O)O
    ; O[CH]1O[CH](CO[P](O)(O)=O)C=C1; C1=C[C
    @H](O[C@@H]1COP(=O)(O)O)O    		 2',3'-DEHYDRO-2',3'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE
    17309
    DDY
    CHEMBL1232161
    ZINC000032304118    		 4 C9 H15 N3 O9 P2 InChI=1S/C9H15N3O9P2/c10-
    7-3-4-12(9(13)11-7)8-2-1-
    6(20-8)5-19-23(17,18)21-2
    2(14,15)16/h3-4,6,8H,1-2,
    5H2,(H,17,18)(H2,10,11,13
    )(H2,14,15,16)/t6-,8+/m0/
    s1;
    FVSQWXITYSICAK-POYBYMJQSA-N    		 C1C[C@@H](O[C@@H]1CO[P@@](=O)(O)OP(=O)(O
    )O)N2C=CC(=NC2=O)N; NC1=NC(=O)N(C=C1)[CH
    ]2CC[CH](CO[P](O)(=O)O[P](O)(O)=O)O2; O=
    P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1
    )CC2; C1CC(OC1COP(=O)(O)OP(=O)(O)O)N2C=C
    C(=NC2=O)N; NC1=NC(=O)N(C=C1)[C@H]2CC[C@
    @H](CO[P](O)(=O)O[P](O)(O)=O)O2    		 2',3'-DIDEOXYCYTOSINE-5'-DIPHOSPHATE;
    DDCDP
    17310
    DDZ    		 0 C3 H7 N O4 InChI=1S/C3H7NO4/c4-1(2(5
    )6)3(7)8/h1-2,5-6H,4H2,(H
    ,7,8)/t1-/m0/s1;
    WBZJYDPZNNYSJU-SFOWXEAESA-N    		 C(C(O)O)(C(=O)O)N; N[CH](C(O)O)C(O)=O; [
    C@H](C(O)O)(C(=O)O)N; O=C(O)C(N)C(O)O; N
    [C@@H](C(O)O)C(O)=O    		 3,3-DIHYDROXY L-ALANINE;
    3-HYDROXY-L-SERINE
    17311
    DE0    		 2 C31 H52 N10 O5 InChI=1S/C31H52N10O5/c32-
    14-4-1-10-23-28(44)36-16-
    6-3-12-24(41-31(34)35)29(
    45)37-17-13-26(42)38-20-2
    2-9-7-8-21(18-22)19-27(43
    )39-25(30(46)40-23)11-2-5
    -15-33/h7-9,18,23-25H,1-6
    ,10-17,19-20,32-33H2,(H,3
    6,44)(H,37,45)(H,38,42)(H
    ,39,43)(H,40,46)(H4,34,35
    ,41)/t23-,24+,25-/m0/s1;
    FOLKGZITMGKIDB-GVAUOCQISA-N    		 NCCCC[CH]1NC(=O)Cc2cccc(CNC(=O)CCNC(=O)[
    CH](CCCCNC(=O)[CH](CCCCN)NC1=O)NC(N)=N)c
    2; NCCCC[C@@H]1NC(=O)Cc2cccc(CNC(=O)CCNC
    (=O)[C@@H](CCCCNC(=O)[C@H](CCCCN)NC1=O)N
    C(N)=N)c2; [H]/N=C(/N)\N[C@@H]1CCCCNC(=O
    )[C@@H](NC(=O)[C@@H](NC(=O)Cc2cccc(c2)CN
    C(=O)CCNC1=O)CCCCN)CCCCN; c1cc2cc(c1)CNC
    (=O)CCNC(=O)C(CCCCNC(=O)C(NC(=O)C(NC(=O)
    C2)CCCCN)CCCCN)NC(=N)N    		 1-[(9~{R},16~{S},19~{S})-16,19-bis(4-azanylbutyl)-4,8,15,18,21-pentakis(oxidanylidene)-3,7,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-trien-9-yl]guanidine
    17312
    DE1
    CHEMBL25363
    ZINC000001529247    		 4 C10 H22 O InChI=1S/C10H22O/c1-2-3-4
    -5-6-7-8-9-10-11/h11H,2-1
    0H2,1H3;
    MWKFXSUHUHTGQN-UHFFFAOYSA-N    		 OCCCCCCCCCC; CCCCCCCCCCO DECAN-1-OL
    17313
    DE2
    ZINC000013517393    		 1 C4 H8 O3 InChI=1S/C4H8O3/c1-3(6)4(
    7)2-5/h4-5,7H,2H2,1H3/t4-
    /m0/s1;
    SEYLPRWNVFCVRQ-BYPYZUCNSA-N    		 CC(=O)[CH](O)CO; CC(=O)[C@@H](O)CO; CC(=
    O)[C@H](CO)O; CC(=O)C(CO)O; O=C(C)C(O)CO    		 1-deoxy-L-erythrulose
    17314
    DE3
    CHEMBL1453317
    DB11282
    ZINC000000001291    		 6 C12 H17 N O InChI=1S/C12H17NO/c1-4-13
    (5-2)12(14)11-8-6-7-10(3)
    9-11/h6-9H,4-5H2,1-3H3;
    MMOXZBCLCQITDF-UHFFFAOYSA-N    		 O=C(N(CC)CC)c1cccc(c1)C; CCN(CC)C(=O)c1c
    ccc(C)c1; CCN(CC)C(=O)c1cccc(c1)C    		 N,N-diethyl-3-methylbenzamide
    17315
    DE4    		 1 C18 H21 N3 O3 InChI=1S/C18H21N3O3/c22-1
    3-15-6-7-16(10-18(15)21(2
    3)24)19-17-8-9-20(12-17)1
    1-14-4-2-1-3-5-14/h1-7,10
    ,17,19,22H,8-9,11-13H2/t1
    7-/m1/s1;
    BWQQLSMUSJPPCM-QGZVFWFLSA-N    		 c1ccc(cc1)CN2CC[C@H](C2)Nc3ccc(c(c3)[N+]
    (=O)[O-])CO; c1ccc(cc1)CN2CCC(C2)Nc3ccc(
    c(c3)[N+](=O)[O-])CO; OCc1ccc(N[C@@H]2CC
    N(C2)Cc3ccccc3)cc1[N+]([O-])=O; OCc1ccc(
    N[CH]2CCN(C2)Cc3ccccc3)cc1[N+]([O-])=O;
    [O-][N+](=O)c1cc(ccc1CO)NC1CCN(Cc2ccccc2
    )C1    		 (4-{[(3R)-1-benzylpyrrolidin-3-yl]amino}-2-nitrophenyl)methanol
    17316
    DE5
    ZINC000019093156    		 2 C5 H7 N3 O S InChI=1S/C5H7N3OS/c6-3-4(
    9)8-5-7-1-2-10-5/h1-2H,3,
    6H2,(H,7,8,9);
    JVRRHVNPKGSGSX-UHFFFAOYSA-N    		 NCC(=O)Nc1sccn1; c1csc(n1)NC(=O)CN 2-azanyl-~{N}-(1,3-thiazol-2-yl)ethanamide
    17317
    DE6    		 2 C31 H52 N10 O5 InChI=1S/C31H52N10O5/c1-2
    0-27(43)37-19-22-10-8-9-2
    1(17-22)18-26(42)39-24(12
    -3-6-15-33)30(46)40-23(11
    -2-5-14-32)28(44)36-16-7-
    4-13-25(29(45)38-20)41-31
    (34)35/h8-10,17,20,23-25H
    ,2-7,11-16,18-19,32-33H2,
    1H3,(H,36,44)(H,37,43)(H,
    38,45)(H,39,42)(H,40,46)(
    H4,34,35,41)/t20-,23-,24-
    ,25+/m0/s1;
    WUGZEUIQIOXIIV-WAABAYLZSA-N    		 C[C@@H]1NC(=O)[C@@H](CCCCNC(=O)[C@H](CCC
    CN)NC(=O)[C@H](CCCCN)NC(=O)Cc2cccc(CNC1=
    O)c2)NC(N)=N; C[CH]1NC(=O)[CH](CCCCNC(=O
    )[CH](CCCCN)NC(=O)[CH](CCCCN)NC(=O)Cc2cc
    cc(CNC1=O)c2)NC(N)=N; CC1C(=O)NCc2cccc(c
    2)CC(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)N1)N
    C(=N)N)CCCCN)CCCCN; [H]/N=C(/N)\N[C@@H]1
    CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc2c
    ccc(c2)CNC(=O)[C@@H](NC1=O)C)CCCCN)CCCCN    		 1-[(5~{S},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
    17318
    DE7    		 1 C12 H17 N3 O3 InChI=1S/C12H17N3O3/c16-8
    -9-3-4-10(6-12(9)15(17)18
    )14-11-2-1-5-13-7-11/h3-4
    ,6,11,13-14,16H,1-2,5,7-8
    H2/t11-/m0/s1;
    UMHUFFXXYSYMND-NSHDSACASA-N    		 OCc1ccc(N[C@H]2CCCNC2)cc1[N+]([O-])=O; c
    1cc(c(cc1NC2CCCNC2)[N+](=O)[O-])CO; c1cc
    (c(cc1N[C@H]2CCCNC2)[N+](=O)[O-])CO; OCc
    1ccc(N[CH]2CCCNC2)cc1[N+]([O-])=O; [O-][
    N+](=O)c1cc(NC2CCCNC2)ccc1CO    		 (2-nitro-4-{[(3S)-piperidin-3-yl]amino}phenyl)methanol
    17319
    DE9
    CHEMBL4470802    		 1 C30 H30 N4 O4 InChI=1S/C30H30N4O4/c1-15
    -9-20-12-25-17(3)21(5-7-2
    9(35)36)27(33-25)14-28-22
    (6-8-30(37)38)18(4)26(34-
    28)13-24-16(2)10-19(32-24
    )11-23(15)31-20/h9-14,32-
    33H,5-8H2,1-4H3,(H,35,36)
    (H,37,38)/b19-11-,20-12-,
    23-11-,24-13-,25-12-,26-1
    3-,27-14-,28-14-;
    VVNYLNWIIBXFLK-LMKUSPAJSA-N    		 Cc\1c/c/2c/c3n/c(c\c4c(c(c([nH]4)/cc/5\n
    c(/cc1\[nH]2)C(=C5CCC(=O)O)C)CCC(=O)O)C)
    /C=C3C; O=C(O)CCC5=C(c2nc5cc1c(c(c(n1)cc
    4nc(cc3cc(c(c2)n3)C)C(=C4)C)C)CCC(=O)O)C
    ; Cc1cc2cc3nc(cc4c(c(c([nH]4)cc5nc(cc1[n
    H]2)C(=C5CCC(=O)O)C)CCC(=O)O)C)C=C3C; Cc
    1cc2[nH]c1cc3nc(cc4[nH]c(cc5cc(C)c(c2)n5
    )c(C)c4CCC(O)=O)c(CCC(O)=O)c3C    		 3,3'-(3,7,12,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid;
    deuteroporphyrin IX
    17320
    DEA
    CHEMBL1095280
    DB03769
    ZINC000002047002    		 12 C9 H11 N5 O4 InChI=1S/C9H11N5O4/c10-7-
    5-8(12-2-11-7)14(3-13-5)1
    -4(15)6(16)9(17)18/h2-4,6
    ,15-16H,1H2,(H,17,18)(H2,
    10,11,12)/t4-,6-/m1/s1;
    LIEMBEWXEZJEEZ-INEUFUBQSA-N    		 Nc1ncnc2n(C[C@@H](O)[C@@H](O)C(O)=O)cnc1
    2; O=C(O)C(O)C(O)Cn1c2ncnc(c2nc1)N; Nc1n
    cnc2n(C[CH](O)[CH](O)C(O)=O)cnc12; c1nc(
    c2c(n1)n(cn2)CC(C(C(=O)O)O)O)N; c1nc(c2c
    (n1)n(cn2)C[C@H]([C@H](C(=O)O)O)O)N    		 D-ERITADENINE
    17321
    DEB
    DB04070
    ZINC000004096057    		 44 C21 H38 O6 InChI=1S/C21H38O6/c1-8-16
    -12(4)19(24)13(5)17(22)10
    (2)9-11(3)18(23)14(6)20(2
    5)15(7)21(26)27-16/h10-16
    ,18-20,23-25H,8-9H2,1-7H3
    /t10-,11+,12+,13+,14-,15-
    ,16-,18+,19+,20+/m1/s1;
    HQZOLNNEQAKEHT-IBBGRPSASA-N    		 CC[CH]1OC(=O)[CH](C)[CH](O)[CH](C)[CH](O
    )[CH](C)C[CH](C)C(=O)[CH](C)[CH](O)[CH]1
    C; CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C
    )O)C)O)C)C)C)O)C; CC[C@H]1OC(=O)[C@H](C)
    [C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@
    H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C; CC[C
    @@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C
    @@H]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C
    )O)C)O)C)C)C)O)C; O=C1OC(C(C(O)C(C(=O)C(
    CC(C)C(O)C(C)C(O)C1C)C)C)C)CC    		 6-DEOXYERYTHRONOLIDE B
    17322
    DEC
    CHEMBL1232164
    DB07645
    ZINC000001531045    		 1 C10 H18 O4 InChI=1S/C10H18O4/c11-9(1
    2)7-5-3-1-2-4-6-8-10(13)1
    4/h1-8H2,(H,11,12)(H,13,1
    4);
    CXMXRPHRNRROMY-UHFFFAOYSA-N    		 O=C(O)CCCCCCCCC(=O)O; C(CCCCC(=O)O)CCCC(
    =O)O; OC(=O)CCCCCCCCC(O)=O    		 SEBACIC ACID
    17323
    DED
    CHEMBL1232165
    DB03165
    ZINC000012503144    		 4 C4 H13 N O7 P2 InChI=1S/C4H13NO7P2/c1-5(
    2)3-4-11-14(9,10)12-13(6,
    7)8/h3-4H2,1-2H3,(H,9,10)
    (H2,6,7,8);
    QGKJQRINUQGSJM-UHFFFAOYSA-N    		 CN(C)CCO[P@@](=O)(O)OP(=O)(O)O; CN(C)CCO
    [P@](O)(=O)O[P](O)(O)=O; CN(C)CCO[P](O)(
    =O)O[P](O)(O)=O; O=P(OP(=O)(OCCN(C)C)O)(
    O)O; CN(C)CCOP(=O)(O)OP(=O)(O)O    		 2-DIMETHYLAMINO-ETHYL-DIPHOSPHATE
    17324
    DEE
    CHEMBL506972
    DB04271
    ZINC000000109930    		 6 C8 H12 N2 O2 InChI=1S/C8H12N2O2/c1-4-1
    2-8(11)7-5(2)9-10-6(7)3/h
    4H2,1-3H3,(H,9,10);
    BCKARVLFIJPHQU-UHFFFAOYSA-N    		 CCOC(=O)c1c([nH]nc1C)C; CCOC(=O)c1c(C)[n
    H]nc1C; O=C(OCC)c1c(nnc1C)C    		 3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
    17325
    DEF    		 5 C27 H49 Fe N6 O11 S InChI=1S/C27H49N6O11S.Fe/
    c1-3-25(36)31(39)20-10-4-
    7-17-28-23(34)13-15-26(37
    )32(40)21-11-5-8-18-29-24
    (35)14-16-27(38)33(41)22-
    12-6-9-19-30-44-45(2,42)4
    3;/h30H,3-22H2,1-2H3,(H,2
    8,34)(H,29,35);/q-3;+3;
    UZNCKXZKODNQDS-UHFFFAOYSA-N    		 CCC(=O)[N]1CCCCCNC(=O)CCC(=O)[N]2CCCCCNC
    (=O)CCC(=O)N(CCCCCNO[S](C)(=O)=O)O[Fe](O
    1)O2; CCC(=O)[N@]1CCCCCNC(=O)CCC(=O)[N@]
    2CCCCCNC(=O)CCC(=O)N(CCCCCNO[S](C)(=O)=O
    )O[Fe](O1)O2; CCC1=O[Fe]2345O=C(CCC(=O)N
    CCCCCN1O2)N(O3)CCCCCNC(=O)CCC(=O4)N(O5)C
    CCCCNOS(=O)(=O)C    		 DEFEROXAMINE MESYLATE FE(III) COMPLEX
    17326
    DEG
    CHEMBL1170454
    ZINC000016051536    		 3 C10 H20 O6 InChI=1S/C10H20O6/c1-2-3-
    4-15-10-9(14)8(13)7(12)6(
    5-11)16-10/h6-14H,2-5H2,1
    H3/t6-,7-,8+,9+,10+/m1/s1;
    BZANQLIRVMZFOS-ZJDVBMNYSA-N    		 CCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C
    @@H]1O; CCCCOC1C(C(C(C(O1)CO)O)O)O; CCCC
    O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O
    )O)O; CCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[
    CH]1O; O(CCCC)C1OC(C(O)C(O)C1O)CO    		 butyl alpha-D-mannopyranoside;
    BUTYL-A-D-MANNOSE;
    butyl alpha-D-mannoside;
    butyl D-mannoside;
    butyl mannoside
    17327
    DEH
    ZINC000013509022    		 1 C19 H18 N O4 InChI=1S/C19H17NO4/c1-23-
    17-4-3-11-7-15-13-9-16(21
    )18(24-2)8-12(13)5-6-20(1
    5)10-14(11)19(17)22/h3-4,
    7-10,21H,5-6H2,1-2H3/p+1;
    DRAPVRZDBZHUPL-UHFFFAOYSA-O    		 COc1ccc2cc3c4cc(O)c(OC)cc4CC[n+]3cc2c1O;
    Oc4cc3c2cc1ccc(OC)c(O)c1c[n+]2CCc3cc4OC
    ; COc1ccc2cc-3[n+](cc2c1O)CCc4c3cc(c(c4)
    OC)O    		 2,9-dihydroxy-3,10-dimethoxy-5,6-dihydroisoquino[3,2-a]isoquinolinium
    17328
    DEI
    ZINC000103538756    		 0 C4 H6 O3 S InChI=1S/C4H6O3S/c1-8-2-3
    (5)4(6)7/h2,5H,1H3,(H,6,7
    )/b3-2-;
    VOKJWIQPUMADMU-IHWYPQMZSA-N    		 CS\C=C(\C(=O)O)/O; CSC=C(O)C(O)=O; CS\C=
    C(O)\C(O)=O; CSC=C(C(=O)O)O; O=C(O)C(\O)
    =C\SC    		 (2Z)-2-hydroxy-3-(methylsulfanyl)prop-2-enoic acid
    17329
    DEJ    		 1 C28 H39 N5 O3 S InChI=1S/C28H39N5O3S/c1-1
    9(2)32-25(26(34)31-15-20-
    9-8-12-29-14-20)18-37-17-
    22(33-27(35)36-28(3,4)5)1
    3-21-16-30-24-11-7-6-10-2
    3(21)24/h6-12,14,16,19,22
    ,25,30,32H,13,15,17-18H2,
    1-5H3,(H,31,34)(H,33,35)/
    t22-,25-/m0/s1;
    DBOABZUTUVHXIF-DHLKQENFSA-N    		 CC(C)N[C@@H](CSC[C@H](Cc1c[nH]c2c1cccc2)
    NC(=O)OC(C)(C)C)C(=O)NCc3cccnc3; CC(C)N[
    CH](CSC[CH](Cc1c[nH]c2ccccc12)NC(=O)OC(C
    )(C)C)C(=O)NCc3cccnc3; CC(C)NC(CSCC(Cc1c
    [nH]c2c1cccc2)NC(=O)OC(C)(C)C)C(=O)NCc3c
    ccnc3; CC(C)N[C@@H](CSC[C@H](Cc1c[nH]c2c
    cccc12)NC(=O)OC(C)(C)C)C(=O)NCc3cccnc3;
    CC(NC(CSCC(Cc1cnc2c1cccc2)NC(OC(C)(C)C)=
    O)C(=O)NCc3cccnc3)C    		 tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate
    17330
    DEL    		 0 C12 H22 O10 InChI=1S/C12H22O10/c13-2-
    4-1-5(15)7(16)12(20-4)22-
    10-6(3-14)21-11(19)9(18)8
    (10)17/h4-19H,1-3H2/t4-,5
    -,6+,7+,8+,9+,10+,11+,12-
    /m0/s1;
    DSYGIMVFFQCOQZ-KYYLAPRMSA-N    		 OC[CH]1C[CH](O)[CH](O)[CH](O1)O[CH]2[CH]
    (O)[CH](O)[CH](O)O[CH]2CO; OC[C@@H]1C[C@
    H](O)[C@@H](O)[C@@H](O1)O[C@H]2[C@H](O)[
    C@@H](O)[C@H](O)O[C@@H]2CO; OC2C(OC1OC(C
    O)CC(O)C1O)C(OC(O)C2O)CO; C1C(OC(C(C1O)O
    )OC2C(OC(C(C2O)O)O)CO)CO; C1[C@H](O[C@H]
    ([C@@H]([C@H]1O)O)O[C@@H]2[C@H](O[C@H]([
    C@@H]([C@H]2O)O)O)CO)CO    		 4-DEOXYLACTOSE
    17331
    DEM
    DB04082
    ZINC000014881035    		 1 C11 H24 O2 InChI=1S/C11H24O2/c1-2-3-
    4-5-6-7-8-9-10-13-11-12/h
    12H,2-11H2,1H3;
    CDMVCFBAVCCGIE-UHFFFAOYSA-N    		 OCOCCCCCCCCCC; CCCCCCCCCCOCO DECYLOXY-METHANOL
    17332
    DEN
    CHEMBL192812
    ZINC000001699888    		 1 C9 H8 InChI=1S/C9H8/c1-2-5-9-7-
    3-6-8(9)4-1/h1-6H,7H2;
    YBYIRNPNPLQARY-UHFFFAOYSA-N    		 C1C=Cc2ccccc12; c1ccc2c(c1)CC=C2; c1cccc
    2c1C=CC2    		 INDENE
    17333
    DEO
    DB04405
    ZINC000000602705    		 2 C28 H25 N O6 InChI=1S/C28H25NO6/c1-2-3
    5-22-13-11-19(12-14-22)18
    -7-9-20(10-8-18)25(30)17-
    21(28(33)34)15-16-29-26(3
    1)23-5-3-4-6-24(23)27(29)
    32/h3-14,21H,2,15-17H2,1H
    3,(H,33,34)/t21-/m0/s1;
    AQYSXARQCHHHLK-NRFANRHFSA-N    		 CCOc1ccc(cc1)c2ccc(cc2)C(=O)C[C@H](CCN3C
    (=O)c4ccccc4C3=O)C(=O)O; CCOc1ccc(cc1)c2
    ccc(cc2)C(=O)C[C@H](CCN3C(=O)c4ccccc4C3=
    O)C(O)=O; O=C(c2ccc(c1ccc(OCC)cc1)cc2)CC
    (C(=O)O)CCN4C(=O)c3ccccc3C4=O; CCOc1ccc(
    cc1)c2ccc(cc2)C(=O)CC(CCN3C(=O)c4ccccc4C
    3=O)C(=O)O; CCOc1ccc(cc1)c2ccc(cc2)C(=O)
    C[CH](CCN3C(=O)c4ccccc4C3=O)C(O)=O    		 2-[2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL]-4-(4'-ETHOXY-1,1'-BIPHENYL-4-YL)-4-OXOBUTANOIC ACID
    17334
    DEP
    DB02811
    ZINC000150339148    		 2 C4 H11 O3 P InChI=1S/C4H11O3P/c1-3-6-
    8(5)7-4-2/h8H,3-4H2,1-2H3;
    MJUJXFBTEFXVKU-UHFFFAOYSA-N    		 CCOP(=O)OCC; O=P(OCC)OCC; CCO[PH](=O)OCC DIETHYL PHOSPHONATE
    17335
    DEQ
    CHEMBL333826
    DB04209
    ZINC000001655706    		 15 C30 H40 N4 InChI=1S/C30H38N4/c1-23-2
    1-27(31)25-15-9-11-17-29(
    25)33(23)19-13-7-5-3-4-6-
    8-14-20-34-24(2)22-28(32)
    26-16-10-12-18-30(26)34/h
    9-12,15-18,21-22,31-32H,3
    -8,13-14,19-20H2,1-2H3/p+
    2;
    PCSWXVJAIHCTMO-UHFFFAOYSA-P    		 Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]3c(C)
    cc(N)c4ccccc34; c12ccccc1c(cc([n+]2CCCCC
    CCCCC[n+]4c3ccccc3c(N)cc4C)C)N; Cc1cc(c2
    ccccc2[n+]1CCCCCCCCCC[n+]3c(cc(c4c3cccc4
    )N)C)N    		 DEQUALINIUM;
    DEQUADIN
    17336
    DER
    DB01756    		 6 C4 H9 O8 P InChI=1S/C4H9O8P/c5-2(3(6
    )4(7)8)1-12-13(9,10)11/h2
    -3,5-6H,1H2,(H,7,8)(H2,9,
    10,11)/t2-,3+/m0/s1;
    ZCZXOHUILRHRQJ-STHAYSLISA-N    		 O=P(O)(O)OCC(O)C(O)C(=O)O; C([C@@H]([C@H
    ](C(=O)O)O)O)OP(=O)(O)O; O[CH](CO[P](O)(
    O)=O)[CH](O)C(O)=O; C(C(C(C(=O)O)O)O)OP(
    =O)(O)O; O[C@@H](CO[P](O)(O)=O)[C@@H](O)
    C(O)=O    		 D-4-PHOSPHOERYTHRONIC ACID
    17337
    DES
    CHEMBL411
    DB00255
    ZINC000000001290    		 14 C18 H20 O2 InChI=1S/C18H20O2/c1-3-17
    (13-5-9-15(19)10-6-13)18(
    4-2)14-7-11-16(20)12-8-14
    /h5-12,19-20H,3-4H2,1-2H3
    /b18-17+;
    RGLYKWWBQGJZGM-ISLYRVAYSA-N    		 Oc2ccc(/C(=C(/c1ccc(O)cc1)CC)CC)cc2; CCC
    (c1ccc(O)cc1)=C(CC)c2ccc(O)cc2; CCC(=C(C
    C)c1ccc(cc1)O)c2ccc(cc2)O; CC/C(=C(/CC)\
    c1ccc(cc1)O)/c2ccc(cc2)O; CC\C(c1ccc(O)c
    c1)=C(CC)/c2ccc(O)cc2    		 DIETHYLSTILBESTROL
    17338
    DET
    DB07646
    ZINC000002516963    		 0 C13 H29 N O InChI=1S/C13H29NO/c1-4-5-
    6-7-8-9-10-11-12-13-14(2,
    3)15/h4-13H2,1-3H3;
    OZHBUVQCJMARBN-UHFFFAOYSA-N    		 CCCCCCCCCCC[N+](C)(C)[O-]; [O-][N+](CCCC
    CCCCCCC)(C)C    		 UNDECYLAMINE-N,N-DIMETHYL-N-OXIDE
    17339
    DEU
    DB02173    		 0 C30 H28 Co N4 O4 InChI=1S/C30H30N4O4.Co/c1
    -15-9-20-12-25-17(3)21(5-
    7-29(35)36)27(33-25)14-28
    -22(6-8-30(37)38)18(4)26(
    34-28)13-24-16(2)10-19(32
    -24)11-23(15)31-20;/h9-14
    H,5-8H2,1-4H3,(H4,31,32,3
    3,34,35,36,37,38);/q;+7/p
    -2/b19-11-,20-12-,23-11-,
    24-13-,25-12-,26-13-,27-1
    4-,28-14-;;
    KHTDHHCCHPGKMR-RWRCOHKGSA-L    		 CC1=CC2=CC3=[N+]4C(=Cc5n6c(C=C7C(=CC8=[N
    +]7[Co+3]46[N]2C1=C8)C)c(C)c5CCC(O)=O)C(
    =C3C)CCC(O)=O; CC1=CC2=CC3=[N@+]4C(=Cc5n
    6c(C=C7C(=CC8=[N@+]7[Co@@+3]46[N@@]2C1=C
    8)C)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O; Cc1c
    c2cc3[n+]4c(cc5c(c(c6n5[Co+3]47n2c1cc8[n
    +]7c(c6)C(=C8)C)C)CCC(=O)O)C(=C3C)CCC(=O
    )O; O=C(O)CCC1=C(c4[n+]3C1=Cc8c(c(c7cc2C
    (=CC6=[n+]2[Co+3]3(n5c(c4)C=C(C5=C6)C)n7
    8)C)C)CCC(=O)O)C    		 CO(III)-(DEUTEROPORPHYRIN IX)
    17340
    DEV    		 1 C29 H36 N4 O3 S InChI=1S/C29H36N4O3S/c1-2
    9(2,3)36-28(35)33-25(17-2
    2-11-6-4-7-12-22)20-37-21
    -26(32-24-14-8-5-9-15-24)
    27(34)31-19-23-13-10-16-3
    0-18-23/h4-16,18,25-26,32
    H,17,19-21H2,1-3H3,(H,31,
    34)(H,33,35)/t25-,26+/m0/
    s1;
    CVZKJZYGCLDJTJ-IZZNHLLZSA-N    		 CC(C)(C)OC(=O)N[CH](CSC[CH](Nc1ccccc1)C(
    =O)NCc2cccnc2)Cc3ccccc3; CC(C)(C)OC(=O)N
    [C@H](CSC[C@@H](Nc1ccccc1)C(=O)NCc2cccnc
    2)Cc3ccccc3; CC(C)(C)OC(=O)N[C@@H](Cc1cc
    ccc1)CSC[C@H](C(=O)NCc2cccnc2)Nc3ccccc3;
    c1c(cccc1)NC(C(NCc2cnccc2)=O)CSCC(Cc3cc
    ccc3)NC(OC(C)(C)C)=O; CC(C)(C)OC(=O)NC(C
    c1ccccc1)CSCC(C(=O)NCc2cccnc2)Nc3ccccc3    		 tert-butyl [(2S)-1-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate
    17341
    DEW
    ZINC000021953445    		 4 C9 H12 N2 O S InChI=1S/C9H12N2OS/c10-5-
    9(12)11-3-1-8-7(6-11)2-4-
    13-8/h2,4H,1,3,5-6,10H2;
    NRRHFNCSXNXKHA-UHFFFAOYSA-N    		 c1csc2c1CN(CC2)C(=O)CN; NCC(=O)N1CCc2scc
    c2C1    		 2-azanyl-1-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl)ethanone
    17342
    DEX
    CHEMBL384467
    DB01234
    ZINC000003875332    		 32 C22 H29 F O5 InChI=1S/C22H29FO5/c1-12-
    8-16-15-5-4-13-9-14(25)6-
    7-19(13,2)21(15,23)17(26)
    10-20(16,3)22(12,28)18(27
    )11-24/h6-7,9,12,15-17,24
    ,26,28H,4-5,8,10-11H2,1-3
    H3/t12-,15+,16+,17+,19+,2
    0+,21+,22+/m1/s1;
    UREBDLICKHMUKA-CXSFZGCWSA-N    		 C[CH]1C[CH]2[CH]3CCC4=CC(=O)C=C[C]4(C)[C
    ]3(F)[CH](O)C[C]2(C)[C]1(O)C(=O)CO; C[C@
    @H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)
    [C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O
    )CO; O=C(CO)C3(O)C2(CC(O)C4(F)C1(C(=CC(=
    O)C=C1)CCC4C2CC3C)C)C; CC1CC2C3CCC4=CC(=
    O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C; C
    [C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]
    4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)
    O)F)C    		 DEXAMETHASONE;
    9A-FLUORO-16BETA-METHYLPREDNISOLONE
    17343
    DEY
    ZINC000029128516    		 2 C23 H25 N5 O6 S2 InChI=1S/C23H25N5O6S2/c1-
    12(2)8-9-28-23(31)18(20(2
    9)19(26-28)16-5-4-10-35-1
    6)22-25-15-7-6-14(34-13(3
    )21(24)30)11-17(15)36(32,
    33)27-22/h4-7,10-13,29H,8
    -9H2,1-3H3,(H2,24,30)(H,2
    5,27)/t13-/m1/s1;
    BPHLZVCJUQBQLM-CYBMUJFWSA-N    		 CC(C)CCN1N=C(C(=C(C1=O)C2=Nc3ccc(O[CH](C
    )C(N)=O)cc3[S](=O)(=O)N2)O)c4sccc4; CC(C
    )CCN1N=C(C(=C(C1=O)C2=Nc3ccc(O[C@H](C)C(
    N)=O)cc3[S](=O)(=O)N2)O)c4sccc4; O=C(N)C
    (Oc1ccc2N=C(NS(=O)(=O)c2c1)C3=C(O)C(=NN(
    C3=O)CCC(C)C)c4sccc4)C; CC(C)CCN1C(=O)C(
    =C(C(=N1)c2cccs2)O)C3=Nc4ccc(cc4S(=O)(=O
    )N3)O[C@H](C)C(=O)N; CC(C)CCN1C(=O)C(=C(
    C(=N1)c2cccs2)O)C3=Nc4ccc(cc4S(=O)(=O)N3
    )OC(C)C(=O)N    		 (2R)-2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothia diazin-7-yl}oxy)propanamide;
    (2R)-2-({3-[5-HYDROXY-2-(3-METHYLBUTYL)-3-OXO-6-THIOPHEN-2-YL-2,3-DIHYDROPYRIDAZIN-4-YL]-1,1-DIOXO-2H-1,2,4-BENZOTHIADI AZIN-7-YL}OXY)PROPANAMIDE
    17344
    DEZ
    CHEMBL1160945
    DB03108
    ZINC000003869897    		 9 C4 H9 O8 P InChI=1S/C4H9O8P/c5-2(3(6
    )4(7)8)1-12-13(9,10)11/h2
    -3,5-6H,1H2,(H,7,8)(H2,9,
    10,11)/t2-,3-/m1/s1;
    ZCZXOHUILRHRQJ-PWNYCUMCSA-N    		 O[C@H](CO[P](O)(O)=O)[C@@H](O)C(O)=O; O=
    P(O)(O)OCC(O)C(O)C(=O)O; O[CH](CO[P](O)(
    O)=O)[CH](O)C(O)=O; C(C(C(C(=O)O)O)O)OP(
    =O)(O)O; C([C@H]([C@H](C(=O)O)O)O)OP(=O)
    (O)O    		 4-PHOSPHO-D-ERYTHRONATE
    17345
    DF0
    CHEMBL2152245
    ZINC000022059388    		 4 C14 H11 F O2 InChI=1S/C14H11FO2/c15-13
    -8-10(9-14(16)17)6-7-12(1
    3)11-4-2-1-3-5-11/h1-8H,9
    H2,(H,16,17);
    ZLLZRKQQNGBXRD-UHFFFAOYSA-N    		 OC(=O)Cc1ccc(c(F)c1)c2ccccc2; Fc2cc(ccc2
    c1ccccc1)CC(=O)O; c1ccc(cc1)c2ccc(cc2F)C
    C(=O)O    		 (2-fluorobiphenyl-4-yl)acetic acid;
    Des-methylflurbiprofen
    17346
    DF1
    DB07647
    ZINC000006416413    		 1 C21 H20 N4 O InChI=1S/C21H20N4O/c1-14(
    26)12-22-20-18-17(15-8-4-
    2-5-9-15)19(16-10-6-3-7-1
    1-16)25-21(18)24-13-23-20
    /h2-11,13-14,26H,12H2,1H3
    ,(H2,22,23,24,25)/t14-/m1
    /s1;
    VBASHTSSQNDDAS-CQSZACIVSA-N    		 C[C@H](CNc1c2c(c([nH]c2ncn1)c3ccccc3)c4c
    cccc4)O; CC(CNc1c2c(c([nH]c2ncn1)c3ccccc
    3)c4ccccc4)O; C[C@@H](O)CNc1ncnc2[nH]c(c
    3ccccc3)c(c4ccccc4)c12; C[CH](O)CNc1ncnc
    2[nH]c(c3ccccc3)c(c4ccccc4)c12; n1c3c(c(
    nc1)NCC(O)C)c(c(c2ccccc2)n3)c4ccccc4    		 (2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)AMINO]PROPAN-2-OL
    17347
    DF2
    DB07648
    ZINC000006475920    		 1 C21 H20 N4 O2 InChI=1S/C21H20N4O2/c26-1
    2-16(27)11-22-20-18-17(14
    -7-3-1-4-8-14)19(15-9-5-2
    -6-10-15)25-21(18)24-13-2
    3-20/h1-10,13,16,26-27H,1
    1-12H2,(H2,22,23,24,25)/t
    16-/m1/s1;
    TWEONIHFGKSPLC-MRXNPFEDSA-N    		 OC[C@H](O)CNc1ncnc2[nH]c(c3ccccc3)c(c4cc
    ccc4)c12; c1ccc(cc1)c2c3c([nH]c2c4ccccc4
    )ncnc3NCC(CO)O; OC[CH](O)CNc1ncnc2[nH]c(
    c3ccccc3)c(c4ccccc4)c12; n1c3c(c(nc1)NCC
    (O)CO)c(c(c2ccccc2)n3)c4ccccc4; c1ccc(cc
    1)c2c3c([nH]c2c4ccccc4)ncnc3NC[C@H](CO)O    		 (2R)-3-{[(4Z)-5,6-DIPHENYL-6,7-DIHYDRO-4H-PYRROLO[2,3-D]PYRIMIDIN-4-YLIDENE]AMINO}PROPANE-1,2-DIOL
    17348
    DF3
    CHEMBL1232179
    ZINC000029752528    		 1 C28 H24 F3 N3 O4 S InChI=1S/C28H24F3N3O4S/c2
    9-28(30,31)19-5-3-4-18(14
    -19)27(36)32-10-11-34-16-
    25(21-6-1-2-7-22(21)34)39
    -17-26(35)33-20-8-9-23-24
    (15-20)38-13-12-37-23/h1-
    9,14-16H,10-13,17H2,(H,32
    ,36)(H,33,35);
    BNPQVUSGXCJYEF-UHFFFAOYSA-N    		 FC(F)(F)c1cccc(c1)C(=O)NCCn2cc(SCC(=O)Nc
    3ccc4OCCOc4c3)c5ccccc25; c1ccc2c(c1)c(cn
    2CCNC(=O)c3cccc(c3)C(F)(F)F)SCC(=O)Nc4cc
    c5c(c4)OCCO5; FC(F)(F)c1cccc(c1)C(=O)NCC
    n5c2ccccc2c(SCC(=O)Nc3ccc4OCCOc4c3)c5    		 N-[2-(3-{[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl}-1H-indol-1-yl)ethyl]-3-(trifluoromethyl)benzamide
    17349
    DF4    		 3 C11 H16 F N O8 InChI=1S/C11H16FNO8/c1-3(
    15)13-6-8(18)5(12)9(11(19
    )20)21-10(6)7(17)4(16)2-1
    4/h4-8,10,14,16-18H,2H2,1
    H3,(H-,13,15,19,20)/t4-,5
    -,6-,7-,8+,10-/m1/s1;
    OXSMZBYWMIZHJQ-LNSOWFDVSA-N    		 CC(=O)NC1C(C(C(=[O+]C1C(C(CO)O)O)C(=O)[O
    -])F)O; CC(=O)N[C@@H]1[C@H]([C@H](C(=[O+
    ][C@H]1[C@@H]([C@@H](CO)O)O)C(=O)[O-])F)
    O; CC(=O)N[CH]1[CH](O)[CH](F)C(=[O+][CH]
    1[CH](O)[CH](O)CO)C([O-])=O; CC(=O)N[C@@
    H]1[C@@H](O)[C@@H](F)C(=[O+][C@H]1[C@H](
    O)[C@H](O)CO)C([O-])=O; [O-]C(=O)C1=[O+]
    C(C(NC(=O)C)C(O)C1F)C(O)C(O)CO    		 (3R,4R,5R,6R)-5-(acetylamino)-3-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4,5,6-tetrahydropyranium-2-carboxylate
    17350
    DF5
    ZINC000263620376    		 1 C17 H15 N2 O4 S InChI=1S/C17H15N2O4S/c1-2
    3-14-6-9-16-13(11-14)3-2-
    10-19(16)17(20)12-4-7-15(
    8-5-12)24(18,21)22/h2-11H
    ,1H3,(H2,18,21,22)/q+1;
    DUMRKZDLHIONQC-UHFFFAOYSA-N    		 COc1ccc2c(c1)ccc[n+]2C(=O)c3ccc(cc3)S(=O
    )(=O)N; COc1ccc2c(ccc[n+]2C(=O)c3ccc(cc3
    )[S](N)(=O)=O)c1; O=S(=O)(N)c1ccc(cc1)C(
    =O)[n+]2cccc3c2ccc(c3)OC    		 6-methoxy-1-(4-sulfamoylbenzoyl)quinolinium
    17351
    DF6
    CHEMBL205372
    ZINC000013684365    		 1 C26 H23 N3 O4 S InChI=1S/C26H23N3O4S/c1-3
    1-23-15-20-21(16-24(23)32
    -2)27-13-12-22(20)33-19-1
    0-8-18(9-11-19)28-26(34)2
    9-25(30)14-17-6-4-3-5-7-1
    7/h3-13,15-16H,14H2,1-2H3
    ,(H2,28,29,30,34);
    BRXZUOJFGVQTAB-UHFFFAOYSA-N    		 COc1cc2c(ccnc2cc1OC)Oc3ccc(cc3)NC(=S)NC(
    =O)Cc4ccccc4; COc1cc2nccc(Oc3ccc(NC(=S)N
    C(=O)Cc4ccccc4)cc3)c2cc1OC; O=C(NC(=S)Nc
    3ccc(Oc1c2cc(OC)c(OC)cc2ncc1)cc3)Cc4cccc
    c4    		 N-({4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}carbamothioyl)-2-phenylacetamide
    17352
    DF7    		 2 C20 H22 N4 O3 InChI=1S/C20H22N4O3/c25-1
    3-14-5-6-16(9-20(14)24(26
    )27)22-17-7-8-23(12-17)11
    -15-10-21-19-4-2-1-3-18(1
    5)19/h1-6,9-10,17,21-22,2
    5H,7-8,11-13H2/t17-/m1/s1;
    LQBYYBOHEOEPPN-QGZVFWFLSA-N    		 c1ccc2c(c1)c(c[nH]2)CN3CCC(C3)Nc4ccc(c(c
    4)[N+](=O)[O-])CO; OCc1ccc(N[C@@H]2CCN(C
    2)Cc3c[nH]c4ccccc34)cc1[N+]([O-])=O; c1c
    cc2c(c1)c(c[nH]2)CN3CC[C@H](C3)Nc4ccc(c(
    c4)[N+](=O)[O-])CO; [O-][N+](=O)c1cc(ccc
    1CO)NC1CCN(Cc2c[NH]c3ccccc23)C1; OCc1ccc
    (N[CH]2CCN(C2)Cc3c[nH]c4ccccc34)cc1[N+](
    [O-])=O    		 [4-({(3R)-1-[(1H-indol-3-yl)methyl]pyrrolidin-3-yl}amino)-2-nitrophenyl]methanol
    17353
    DF8    		 1 C10 H15 N7 O4 InChI=1S/C10H15N7O4/c11-7
    -4-8(14-2-13-7)17(10(15-4
    )16-12)9-6(20)5(19)3(1-18
    )21-9/h2-3,5-6,9,18-20H,1
    ,12H2,(H,15,16)(H2,11,13,
    14)/t3-,5-,6-,9-/m1/s1;
    XMRQUQWRGIIBTK-UUOKFMHZSA-N    		 NNc1nc2c(N)ncnc2n1[CH]3O[CH](CO)[CH](O)[
    CH]3O; c1nc(c2c(n1)n(c(n2)NN)[C@H]3[C@@H
    ]([C@@H]([C@H](O3)CO)O)O)N; NNc1nc2c(N)n
    cnc2n1[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O;
    c1nc(c2c(n1)n(c(n2)NN)C3C(C(C(O3)CO)O)O
    )N    		 (2~{R},3~{R},4~{S},5~{R})-2-(6-azanyl-8-diazanyl-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;
    NEOMYCIN A;
    NEAMINE
    17354
    DF9
    CHEMBL1232180
    DB07649
    ZINC000013647999    		 4 C19 H23 N5 O S InChI=1S/C19H23N5OS/c20-1
    9-18-17(22-12-23-19)14(6-
    21-18)7-24-8-15(16(25)9-2
    4)11-26-10-13-4-2-1-3-5-1
    3/h1-6,12,15-16,21,25H,7-
    11H2,(H2,20,22,23)/t15-,1
    6+/m1/s1;
    DIGGNILBPCEZIV-CVEARBPZSA-N    		 S(Cc1ccccc1)CC4CN(Cc3cnc2c3ncnc2N)CC4O;
    c1ccc(cc1)CSCC2CN(CC2O)Cc3c[nH]c4c3ncnc4
    N; c1ccc(cc1)CSC[C@H]2CN(C[C@@H]2O)Cc3c[
    nH]c4c3ncnc4N; Nc1ncnc2c(CN3C[CH](O)[CH]
    (CSCc4ccccc4)C3)c[nH]c12; Nc1ncnc2c(CN3C
    [C@H](O)[C@@H](CSCc4ccccc4)C3)c[nH]c12    		 (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(benzylsulfanyl)methyl]pyrrolidin-3-ol
    17355
    DFA
    CHEMBL1232181
    DB03588
    ZINC000000034687    		 6 C14 H12 O2 InChI=1S/C14H12O2/c15-14(
    16)13(11-7-3-1-4-8-11)12-
    9-5-2-6-10-12/h1-10,13H,(
    H,15,16);
    PYHXGXCGESYPCW-UHFFFAOYSA-N    		 O=C(O)C(c1ccccc1)c2ccccc2; c1ccc(cc1)C(c
    2ccccc2)C(=O)O; OC(=O)C(c1ccccc1)c2ccccc
    2    		 DIPHENYLACETIC ACID
    17356
    DFB
    CHEMBL1232182
    DB04312
    ZINC000000409277    		 6 C7 H6 F2 O InChI=1S/C7H6F2O/c8-6-3-1
    -2-5(4-10)7(6)9/h1-3,10H,
    4H2;
    JSFGDUIJQWWBGY-UHFFFAOYSA-N    		 Fc1c(cccc1F)CO; c1cc(c(c(c1)F)F)CO; OCc1
    cccc(F)c1F    		 2,3-DIFLUOROBENZYL ALCOHOL
    17357
    DFC    		 0 C9 H14 N3 O7 P InChI=1/C9H14N3O7P/c10-7-
    1-2-12(9(14)11-7)8-3-5(13
    )6(19-8)4-18-20(15,16)17/
    h1-2,5-6,8,13H,3-4H2,(H2,
    10,11,14)(H2,15,16,17)/t5
    -,6+,8+/m1/s1/f/h15-16H,1
    0H2;
    NCMVOABPESMRCP-IVRIMHSLDI    		 C1[C@H]([C@@H](O[C@@H]1N2C=CC(=NC2=O)N)C
    OP(=O)(O)O)O; NC1=NC(=O)N(C=C1)[CH]2C[CH
    ](O)[CH](CO[P](O)(O)=O)O2; C1C(C(OC1N2C=
    CC(=NC2=O)N)COP(=O)(O)O)O; O=C1N=C(N)C=C
    N1C2OC(C(O)C2)COP(=O)(O)O; NC1=NC(=O)N(C
    =C1)[C@@H]2C[C@@H](O)[C@H](CO[P](O)(O)=O
    )O2    		 2'-DEOXY-L-RIBO-FURANOSYL CYTOSINE-5'-MONOPHOSPHATE
    17358
    DFD
    DB07650
    ZINC000001583950    		 6 C11 H22 O2 InChI=1S/C11H22O2/c1-2-3-
    4-5-6-7-8-9-10-13-11-12/h
    11H,2-10H2,1H3;
    BCLJZFLDSCTULJ-UHFFFAOYSA-N    		 CCCCCCCCCCOC=O; O=COCCCCCCCCCC DECYL FORMATE
    17359
    DFE
    ZINC000008698362    		 1 C4 H5 F5 O InChI=1S/C4H5F5O/c1-3(5,6
    )10-2-4(7,8)9/h2H2,1H3;
    LUGFHDZVRRASHY-UHFFFAOYSA-N    		 2-(1,1-difluoroethoxy)-1,1,1-trifluoroet
    hane; CC(F)(F)OCC(F)(F)F; CC(OCC(F)(F)F)
    (F)F    		 2-(1,1-DIFLUOROETHOXY)-1,1,1-TRIFLUOROETHANE
    17360
    DFF
    ZINC000002561081    		 0 C16 H15 N O3 InChI=1S/C16H15NO3/c17-14
    (16(19)20)10-11-6-8-13(9-
    7-11)15(18)12-4-2-1-3-5-1
    2/h1-9,14H,10,17H2,(H,19,
    20)/t14-/m1/s1;
    TVIDEEHSOPHZBR-CQSZACIVSA-N    		 O=C(O)C(N)Cc1ccc(cc1)C(=O)c2ccccc2; c1cc
    c(cc1)C(=O)c2ccc(cc2)CC(C(=O)O)N; c1ccc(
    cc1)C(=O)c2ccc(cc2)C[C@H](C(=O)O)N; N[CH
    ](Cc1ccc(cc1)C(=O)c2ccccc2)C(O)=O; N[C@H
    ](Cc1ccc(cc1)C(=O)c2ccccc2)C(O)=O    		 4-benzoyl-D-phenylalanine
    17361
    DFG    		 0 C10 H14 N5 O7 P InChI=1/C10H14N5O7P/c11-1
    0-13-8-7(9(17)14-10)12-3-
    15(8)6-1-4(16)5(22-6)2-21
    -23(18,19)20/h3-6,16H,1-2
    H2,(H2,18,19,20)(H3,11,13
    ,14,17)/t4-,5+,6+/m1/s1/f
    /h14,18-19H,11H2;
    LTFMZDNNPPEQNG-WNXQHXJTDO    		 O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3)COP(=O)
    (O)O; c1nc2c(n1[C@@H]3C[C@H]([C@@H](O3)C
    OP(=O)(O)O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C
    (=O)N1)[C@@H]3C[C@@H](O)[C@H](CO[P](O)(O
    )=O)O3; NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](
    O)[CH](CO[P](O)(O)=O)O3; c1nc2c(n1C3CC(C
    (O3)COP(=O)(O)O)O)N=C(NC2=O)N    		 2'-DEOXY-L-RIBO-FURANOSYL GUANINE-5'-MONOPHOSPHATE
    17362
    DFH
    ZINC000001090568    		 2 C14 H14 O InChI=1S/C14H14O/c1-14(15
    ,12-8-4-2-5-9-12)13-10-6-
    3-7-11-13/h2-11,15H,1H3;
    GIMDPFBLSKQRNP-UHFFFAOYSA-N    		 OC(c1ccccc1)(c2ccccc2)C; CC(c1ccccc1)(c2
    ccccc2)O; CC(O)(c1ccccc1)c2ccccc2    		 1,1-diphenylethanol
    17363
    DFI
    ZINC000006762384    		 0 C8 H15 F2 N O3 InChI=1S/C8H15F2NO3/c1-4(
    2)3-5(11)6(12)8(9,10)7(13
    )14/h4-6,12H,3,11H2,1-2H3
    ,(H,13,14)/t5-,6+/m0/s1;
    SUJALIOOVGLZNM-NTSWFWBYSA-N    		 CC(C)C[CH](N)[CH](O)C(F)(F)C(O)=O; CC(C)
    C[C@H](N)[C@@H](O)C(F)(F)C(O)=O; FC(F)(C
    (=O)O)C(O)C(N)CC(C)C; CC(C)CC(C(C(C(=O)O
    )(F)F)O)N; CC(C)C[C@@H]([C@H](C(C(=O)O)(
    F)F)O)N    		 2,2-DIFLUOROSTATINE
    17364
    DFJ
    CHEMBL1232186
    ZINC000024718363    		 1 C28 H29 F4 N3 O9 P2 InChI=1S/C28H29F4N3O9P2/c
    29-27(30,45(39,40)41)20-1
    0-6-18(7-11-20)14-22(25(3
    3)37)35-26(38)23(15-17-4-
    2-1-3-5-17)34-24(36)16-19
    -8-12-21(13-9-19)28(31,32
    )46(42,43)44/h1-13,22-23H
    ,14-16H2,(H2,33,37)(H,34,
    36)(H,35,38)(H2,39,40,41)
    (H2,42,43,44)/t22-,23-/m0
    /s1;
    LGZYIQKUXWAUAL-GOTSBHOMSA-N    		 NC(=O)[CH](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O
    )NC(=O)[CH](Cc2ccccc2)NC(=O)Cc3ccc(cc3)C
    (F)(F)[P](O)(O)=O; c1ccc(cc1)CC(C(=O)NC(
    Cc2ccc(cc2)C(F)(F)P(=O)(O)O)C(=O)N)NC(=O
    )Cc3ccc(cc3)C(F)(F)P(=O)(O)O; NC(=O)[C@H
    ](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)NC(=O)[C
    @H](Cc2ccccc2)NC(=O)Cc3ccc(cc3)C(F)(F)[P
    ](O)(O)=O; c1ccc(cc1)C[C@@H](C(=O)N[C@@H
    ](Cc2ccc(cc2)C(F)(F)P(=O)(O)O)C(=O)N)NC(
    =O)Cc3ccc(cc3)C(F)(F)P(=O)(O)O; FC(F)(c1
    ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)N)Cc2ccc(c
    c2)C(F)(F)P(=O)(O)O)Cc3ccccc3)P(=O)(O)O    		 N-({4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}ACETYL)-L-PHENYLALANYL-4-[DIFLUORO(PHOSPHONO)METHYL]-L-PHENYLALANINAMIDE
    17365
    DFK    		 1 C21 H34 N6 O3 InChI=1S/C21H34N6O3/c1-14
    (28)17(9-5-11-25-21(23)24
    )26-19(29)18-10-6-12-27(1
    8)20(30)16(22)13-15-7-3-2
    -4-8-15/h2-4,7-8,14,16-18
    ,28H,5-6,9-13,22H2,1H3,(H
    ,26,29)(H4,23,24,25)/t14?
    ,16-,17+,18+/m1/s1;
    YKABSBOIBVOPTK-LVQSNCFTSA-N    		 [H]N=C(N)NCCCC(C(C)O)NC(=O)C1CCCN1C(=O)C
    (Cc2ccccc2)N; O=C(NC(CCCNC(=[N@H])N)C(O)
    C)C2N(C(=O)C(N)Cc1ccccc1)CCC2; C[C@@H](O
    )[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O
    )[C@H](N)Cc2ccccc2; C[CH](O)[CH](CCCNC(N
    )=N)NC(=O)[CH]1CCCN1C(=O)[CH](N)Cc2ccccc
    2; [H]/N=C(/N)\NCCC[C@@H](C(C)O)NC(=O)[C
    @@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)N    		 D-PHENYLALANYL-N-[(1S)-4-{[(Z)-AMINO(IMINO)METHYL]AMINO}-1-(CHLOROACETYL)BUTYL]-L-PROLINAMIDE;
    D-PHENYLALANYL-PROLYL-ARGINYL-CHLOROMETHANE
    17366
    DFL
    DB04429
    ZINC000000057922    		 4 C15 H12 O3 InChI=1S/C15H12O3/c16-11-
    7-5-10(6-8-11)15-9-13(17)
    12-3-1-2-4-14(12)18-15/h1
    -8,15-16H,9H2/t15-/m0/s1;
    ZLHVIYHWWQYJID-HNNXBMFYSA-N    		 O=C2c3c(OC(c1ccc(O)cc1)C2)cccc3; Oc1ccc(
    cc1)[C@@H]2CC(=O)c3ccccc3O2; c1ccc2c(c1)
    C(=O)CC(O2)c3ccc(cc3)O; c1ccc2c(c1)C(=O)
    C[C@H](O2)c3ccc(cc3)O; Oc1ccc(cc1)[CH]2C
    C(=O)c3ccccc3O2    		 2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE;
    4'-HYDROXYFLAVANONE
    17367
    DFM
    CHEMBL196526
    DB07651
    ZINC000013674405    		 1 C21 H24 F2 N3 O6 P InChI=1S/C21H24F2N3O6P/c1
    -13(27)25-18(12-14-5-3-2-
    4-6-14)20(29)26-17(19(24)
    28)11-15-7-9-16(10-8-15)2
    1(22,23)33(30,31)32/h2-10
    ,17-18H,11-12H2,1H3,(H2,2
    4,28)(H,25,27)(H,26,29)(H
    2,30,31,32)/t17-,18-/m0/s
    1;
    KPMMESISHWWXNM-ROUUACIJSA-N    		 CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2
    ccc(cc2)C(F)(F)[P](O)(O)=O)C(N)=O; CC(=O
    )NC(Cc1ccccc1)C(=O)NC(Cc2ccc(cc2)C(F)(F)
    P(=O)(O)O)C(=O)N; CC(=O)N[CH](Cc1ccccc1)
    C(=O)N[CH](Cc2ccc(cc2)C(F)(F)[P](O)(O)=O
    )C(N)=O; FC(F)(c1ccc(cc1)CC(C(=O)N)NC(=O
    )C(NC(=O)C)Cc2ccccc2)P(=O)(O)O; CC(=O)N[
    C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(cc2)
    C(F)(F)P(=O)(O)O)C(=O)N    		 N-ACETYL-L-PHENYLALANYL-4-[DIFLUORO(PHOSPHONO)METHYL]-L-PHENYLALANINAMIDE;
    DIFLUOROMETHYLPHOSPHONIC ACID ANALOG
    17368
    DFN
    DB01772
    ZINC000005932684    		 2 C22 H20 F N3 O4 InChI=1S/C22H20FN3O4/c1-2
    6-10-17(16-8-13(23)5-6-18
    (16)26)20-19(21(29)25-22(
    20)30)12-3-2-4-14(7-12)24
    -9-15(28)11-27/h2-8,10,15
    ,24,27-28H,9,11H2,1H3,(H,
    25,29,30)/t15-/m0/s1;
    RPGZQOOZHIEPJW-HNNXBMFYSA-N    		 Cn1cc(c2c1ccc(c2)F)C3=C(C(=O)NC3=O)c4ccc
    c(c4)NCC(CO)O; Cn1cc(c2cc(F)ccc12)C3=C(C
    (=O)NC3=O)c4cccc(NC[CH](O)CO)c4; Cn1cc(c
    2c1ccc(c2)F)C3=C(C(=O)NC3=O)c4cccc(c4)NC
    [C@@H](CO)O; O=C4C(c1cccc(NCC(O)CO)c1)=C
    (c3c2cc(F)ccc2n(c3)C)C(=O)N4; Cn1cc(c2cc
    (F)ccc12)C3=C(C(=O)NC3=O)c4cccc(NC[C@H](
    O)CO)c4    		 3-[3-(2,3-DIHYDROXY-PROPYLAMINO)-PHENYL]-4-(5-FLUORO-1-METHYL-1H-INDOL-3-YL)-PYRROLE-2,5-DIONE
    17369
    DFO
    ZINC000006762378    		 0 C8 H15 F2 N O4 InChI=1S/C8H15F2NO4/c1-4(
    2)3-5(11)8(14,15)7(9,10)6
    (12)13/h4-5,14-15H,3,11H2
    ,1-2H3,(H,12,13)/t5-/m0/s
    1;
    LSQJZHZWLIILRU-YFKPBYRVSA-N    		 CC(C)C[C@H](N)C(O)(O)C(F)(F)C(O)=O; CC(C
    )C[C@@H](C(C(C(=O)O)(F)F)(O)O)N; CC(C)CC
    (C(C(C(=O)O)(F)F)(O)O)N; CC(C)C[CH](N)C(
    O)(O)C(F)(F)C(O)=O; FC(F)(C(=O)O)C(O)(O)
    C(N)CC(C)C    		 2,2-DIFLUORO-3-HYDROSTATINE
    17370
    DFP
    DB04491
    ZINC000100018862    		 34 C6 H15 O3 P InChI=1S/C6H15O3P/c1-5(2)
    8-10(7)9-6(3)4/h5-6,10H,1
    -4H3;
    BLKXLEPPVDUHBY-UHFFFAOYSA-N    		 CC(C)O[PH](=O)OC(C)C; CC(C)OP(=O)OC(C)C;
    O=P(OC(C)C)OC(C)C    		 DIISOPROPYL PHOSPHONATE
    17371
    DFQ
    ZINC000045364177    		 1 C21 H17 Cl2 F N2 O2 InChI=1S/C21H17Cl2FN2O2/c
    1-12(20-16(22)5-6-17(24)2
    1(20)23)28-15-4-7-18-14(1
    0-15)9-13(11-26-18)3-8-19
    (27)25-2/h3-12H,1-2H3,(H,
    25,27)/b8-3+/t12-/m1/s1;
    WADWCVLVMLDBOV-STWLFGJUSA-N    		 CNC(=O)C=Cc1cnc2ccc(O[CH](C)c3c(Cl)ccc(F
    )c3Cl)cc2c1; CNC(=O)\C=C\c1cnc2ccc(O[C@H
    ](C)c3c(Cl)ccc(F)c3Cl)cc2c1; Clc1ccc(F)c
    (Cl)c1C(Oc2ccc3ncc(cc3c2)\C=C\C(=O)NC)C;
    CC(c1c(ccc(c1Cl)F)Cl)Oc2ccc3c(c2)cc(cn3
    )C=CC(=O)NC; C[C@H](c1c(ccc(c1Cl)F)Cl)Oc
    2ccc3c(c2)cc(cn3)/C=C/C(=O)NC    		 (2E)-3-{6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]quinolin-3-yl}-N-methylprop-2-enamide;
    (E)-3-{6-[(1R)-1-(2,6-dichloro-3-fluoro-phenyl)-ethoxy]-quinolin-3-yl}-n-methyl-acrylamide
    17372
    DFR
    ZINC000024990681    		 1 C7 H14 O5 InChI=1S/C7H14O5/c1-4-6(1
    0)5(2-8)12-7(4,11)3-9/h4-
    6,8-11H,2-3H2,1H3/t4-,5+,
    6-,7+/m0/s1;
    DUZROZVFCQUFGS-BNHYGAARSA-N    		 C[CH]1[CH](O)[CH](CO)O[C]1(O)CO; CC1C(C(
    OC1(CO)O)CO)O; C[C@H]1[C@@H]([C@H](O[C@@
    ]1(CO)O)CO)O; OCC1(O)OC(C(O)C1C)CO; C[C@
    H]1[C@H](O)[C@@H](CO)O[C@]1(O)CO    		 3-deoxy-3-methyl-beta-D-fructofuranose;
    3-DEOXY-3-METHYL-D-FRUCTOSE;
    3-deoxy-3-methyl-beta-D-fructose;
    3-deoxy-3-methyl-fructose
    17373
    DFS
    CHEMBL1945163
    ZINC000082154044    		 2 C16 H15 F2 N5 O3 S InChI=1S/C16H15F2N5O3S/c1
    -2-5-27(25,26)23-11-4-3-1
    0(17)13(14(11)18)16(24)22
    -9-6-12-15(19-7-9)21-8-20
    -12/h3-4,6-8,23H,2,5H2,1H
    3,(H,22,24)(H,19,20,21);
    CWDHWLRBSAIDBH-UHFFFAOYSA-N    		 O=S(=O)(Nc1ccc(F)c(c1F)C(=O)Nc2cc3c(nc2)
    ncn3)CCC; CCC[S](=O)(=O)Nc1ccc(F)c(C(=O)
    Nc2cnc3nc[nH]c3c2)c1F; CCCS(=O)(=O)Nc1cc
    c(c(c1F)C(=O)Nc2cc3c(nc2)nc[nH]3)F    		 2,6-difluoro-N-(1H-imidazo[4,5-b]pyridin-6-yl)-3-[(propylsulfonyl)amino]benzamide
    17374
    DFT
    DB07652
    ZINC000053683130    		 0 C12 H15 F2 O6 P InChI=1S/C12H15F2O6P/c1-6
    -2-7(9(14)3-8(6)13)11-4-1
    0(15)12(20-11)5-19-21(16,
    17)18/h2-3,10-12,15H,4-5H
    2,1H3,(H2,16,17,18)/t10-,
    11+,12+/m0/s1;
    NMMWBGNJJMNAIJ-QJPTWQEYSA-N    		 O=P(OCC2OC(c1cc(c(F)cc1F)C)CC2O)(O)O; Cc
    1cc(c(cc1F)F)C2CC(C(O2)COP(=O)(O)O)O; Cc
    1cc(c(cc1F)F)[C@H]2C[C@@H]([C@H](O2)COP(
    =O)(O)O)O; Cc1cc([CH]2C[CH](O)[CH](CO[P]
    (O)(O)=O)O2)c(F)cc1F; Cc1cc([C@H]2C[C@H]
    (O)[C@@H](CO[P](O)(O)=O)O2)c(F)cc1F    		 1-[2-DEOXYRIBOFURANOSYL]-2,4-DIFLUORO-5-METHYL-BENZENE-5'MONOPHOSPHATE
    17375
    DFU
    CHEMBL314772
    ZINC000002585424    		 12 C6 H13 N O3 InChI=1S/C6H13NO3/c1-3-5(
    9)6(10)4(8)2-7-3/h3-10H,2
    H2,1H3/t3-,4+,5+,6-/m0/s1;
    VYOCYWDJTQRZLC-KCDKBNATSA-N    		 OC1C(NCC(O)C1O)C; C[C@@H]1NC[C@@H](O)[C@
    H](O)[C@@H]1O; C[C@H]1[C@H]([C@H]([C@@H]
    (CN1)O)O)O; CC1C(C(C(CN1)O)O)O; C[CH]1NC
    [CH](O)[CH](O)[CH]1O    		 (2S,3R,4S,5R)-2-METHYLPIPERIDINE-3,4,5-TRIOL;
    DEOXYFUCONOJIRIMYCIN
    17376
    DFV
    CHEMBL252642
    DB03601
    ZINC000000985403    		 13 C15 H12 O4 InChI=1S/C15H12O4/c16-10-
    3-1-9(2-4-10)14-8-13(18)1
    2-6-5-11(17)7-15(12)19-14
    /h1-7,14,16-17H,8H2/t14-/
    m0/s1;
    FURUXTVZLHCCNA-AWEZNQCLSA-N    		 c1cc(ccc1C2CC(=O)c3ccc(cc3O2)O)O; c1cc(c
    cc1[C@@H]2CC(=O)c3ccc(cc3O2)O)O; Oc1ccc(
    cc1)[C@@H]2CC(=O)c3ccc(O)cc3O2; Oc1ccc(c
    c1)[CH]2CC(=O)c3ccc(O)cc3O2; O=C2c3c(OC(
    c1ccc(O)cc1)C2)cc(O)cc3    		 7-HYDROXY-2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE;
    5-DEOXYFLAVANONE
    17377
    DFW
    CHEMBL363302
    DB07653
    ZINC000000383023    		 1 C20 H15 N3 O3 InChI=1S/C20H15N3O3/c24-1
    5(25)11-21-19-17-16(13-7-
    3-1-4-8-13)18(14-9-5-2-6-
    10-14)26-20(17)23-12-22-1
    9/h1-10,12H,11H2,(H,24,25
    )(H,21,22,23);
    VXTCEUDVOCLEJG-UHFFFAOYSA-N    		 OC(=O)CNc1ncnc2oc(c3ccccc3)c(c4ccccc4)c1
    2; O=C(O)CNc1ncnc2oc(c(c12)c3ccccc3)c4cc
    ccc4; c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)N
    CC(=O)O    		 N-(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)GLYCINE
    17378
    DFX
    ZINC000015297146    		 10 C5 H9 F O3 InChI=1S/C5H9FO3/c6-3-1-9
    -2-4(7)5(3)8/h3-5,7-8H,1-
    2H2/t3-,4+,5+/m0/s1;
    YIJTWYXBSRZXRS-VPENINKCSA-N    		 O[C@@H]1COC[C@H](F)[C@H]1O; FC1COCC(O)C1
    O; O[CH]1COC[CH](F)[CH]1O; C1[C@H]([C@@H
    ]([C@H](CO1)F)O)O; C1C(C(C(CO1)F)O)O    		 1,5-anhydro-2-deoxy-2-fluoro-D-xylitol;
    1,2-DEOXY-2-FLUORO-XYLOPYRANOSE
    17379
    DFY
    CHEMBL364811
    DB07654
    ZINC000006379141    		 1 C21 H19 N3 O2 InChI=1S/C21H19N3O2/c1-24
    (12-13-25)20-18-17(15-8-4
    -2-5-9-15)19(16-10-6-3-7-
    11-16)26-21(18)23-14-22-2
    0/h2-11,14,25H,12-13H2,1H
    3;
    VDJWWYRYKMXMKA-UHFFFAOYSA-N    		 CN(CCO)c1c2c(c(oc2ncn1)c3ccccc3)c4ccccc4
    ; CN(CCO)c1ncnc2oc(c3ccccc3)c(c4ccccc4)c
    12; n1c(c2c(nc1)oc(c2c3ccccc3)c4ccccc4)N
    (CCO)C    		 (5,6-DIPHENYL-FURO[2,3-D]PYRIMIDIN-4-YLAMINO)-ACETIC
    17380
    DFZ
    CHEMBL366312
    DB07655
    ZINC000006475919    		 1 C20 H18 N4 O InChI=1S/C20H18N4O/c25-12
    -11-21-19-17-16(14-7-3-1-
    4-8-14)18(15-9-5-2-6-10-1
    5)24-20(17)23-13-22-19/h1
    -10,13,25H,11-12H2,(H2,21
    ,22,23,24);
    MPJYGQHMIFDQIN-UHFFFAOYSA-N    		 OCCNc1ncnc2[nH]c(c3ccccc3)c(c4ccccc4)c12
    ; n1c3c(c(nc1)NCCO)c(c(c2ccccc2)n3)c4ccc
    cc4; c1ccc(cc1)c2c3c([nH]c2c4ccccc4)ncnc
    3NCCO    		 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE
    17381
    DG
    CHEMBL477487
    DB04457
    ZINC000001730395    		 15 C10 H14 N5 O7 P InChI=1S/C10H14N5O7P/c11-
    10-13-8-7(9(17)14-10)12-3
    -15(8)6-1-4(16)5(22-6)2-2
    1-23(18,19)20/h3-6,16H,1-
    2H2,(H2,18,19,20)(H3,11,1
    3,14,17)/t4-,5+,6+/m0/s1;
    LTFMZDNNPPEQNG-KVQBGUIXSA-N    		 O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3)COP(=O)
    (O)O; NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](
    O)[C@@H](CO[P](O)(O)=O)O3; NC1=Nc2n(cnc2
    C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)
    O3; c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C
    (NC2=O)N; c1nc2c(n1[C@H]3C[C@@H]([C@H](O
    3)COP(=O)(O)O)O)N=C(NC2=O)N    		 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
    17382
    DG0    		 0 C12 H18 O13 InChI=1S/C12H18O13/c13-1-
    2(14)7(9(18)19)25-12(5(1)
    17)24-6-3(15)4(16)11(22)2
    3-8(6)10(20)21/h1-8,11-17
    ,22H,(H,18,19)(H,20,21)/t
    1-,2+,3+,4+,5+,6+,7-,8-,1
    1-,12-/m0/s1;
    IGSYEZFZPOZFNC-MMGXBETBSA-N    		 C1(C(C(OC(C1O)OC2C(C(C(OC2C(=O)O)O)O)O)C
    (=O)O)O)O; O[CH]1O[CH]([CH](O[CH]2O[CH](
    [CH](O)[CH](O)[CH]2O)C(O)=O)[CH](O)[CH]1
    O)C(O)=O; O=C(O)C2OC(O)C(O)C(O)C2OC1OC(C
    (=O)O)C(O)C(O)C1O; [C@@H]1([C@H]([C@H](O
    [C@@H]([C@@H]1O)O[C@@H]2[C@@H]([C@H]([C@
    H](O[C@@H]2C(=O)O)O)O)O)C(=O)O)O)O; O[C@
    H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)
    [C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C
    (O)=O    		 4-O-alpha-D-galactopyranuronosyl-alpha-D-galactopyranuronic acid;
    DIGALACTURONIC ACID
    17383
    DG1
    ZINC000263620430    		 1 C27 H33 N8 O18 P3 InChI=1S/C27H33N8O18P3/c2
    8-23-17-25(32-10-31-23)35
    (11-33-17)27-22(52-54(41,
    42)43)20(38)16(51-27)9-49
    -56(46,47)53-55(44,45)48-
    8-15-19(37)21(39)26(50-15
    )34-6-3-13(14(7-34)24(29)
    40)18(36)12-1-4-30-5-2-12
    /h1-7,10-11,13,15-16,19-2
    2,26-27,37-39H,8-9H2,(H2,
    29,40)(H,44,45)(H,46,47)(
    H2,28,31,32)(H2,41,42,43)
    /t13-,15+,16+,19+,20+,21+
    ,22+,26+,27+/m0/s1;
    FPZCWRGJBUDVSB-BGARNJTLSA-N    		 NC(=O)C1=CN(C=C[CH]1C(=O)c2ccncc2)[CH]3O
    [CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]
    ([CH](O[P](O)(O)=O)[CH]4O)n5cnc6c(N)ncnc
    56)[CH](O)[CH]3O; NC(=O)C1=CN(C=C[C@@H]1
    C(=O)c2ccncc2)[C@@H]3O[C@H](CO[P@](O)(=O
    )O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O[P](
    O)(O)=O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H]
    (O)[C@H]3O; c1cnccc1C(=O)C2C=CN(C=C2C(=O
    )N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C
    (C(O4)n5cnc6c5ncnc6N)OP(=O)(O)O)O)O)O; c
    1cnccc1C(=O)[C@H]2C=CN(C=C2C(=O)N)[C@H]3
    [C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P
    @](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)
    n5cnc6c5ncnc6N)OP(=O)(O)O)O)O)O    		 (4S)-ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE;
    {(2R,3S,4R,5R)-5-[(4S)-3-(AMINOCARBONYL)-4-ISONICOTINOYLPYRIDIN-1(4H)-YL]-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL}METHYL [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE
    17384
    DG2
    ZINC000003869234    		 15 C3 H8 O10 P2 InChI=1S/C3H8O10P2/c4-3(5
    )2(13-15(9,10)11)1-12-14(
    6,7)8/h2H,1H2,(H,4,5)(H2,
    6,7,8)(H2,9,10,11)/t2-/m1
    /s1;
    XOHUEYCVLUUEJJ-UWTATZPHSA-N    		 OC(=O)[C@@H](CO[P](O)(O)=O)O[P](O)(O)=O;
    C(C(C(=O)O)OP(=O)(O)O)OP(=O)(O)O; OC(=O
    )[CH](CO[P](O)(O)=O)O[P](O)(O)=O; C([C@H
    ](C(=O)O)OP(=O)(O)O)OP(=O)(O)O    		 (2R)-2,3-diphosphoglyceric acid;
    2,3-Bisphosphoglyceric acid;
    2,3-bisphosphoglycerate;
    2,3-BPG;
    2,3-diphosphoglyceric acid;
    2,3-diphosphoglycerate;
    2,3-DPG;
    (2~{R})-2,3-diphosphonooxypropanoic acid
    17385
    DG3
    CHEMBL54224
    ZINC000013516810    		 57 C10 H16 N5 O12 P3 InChI=1S/C10H16N5O12P3/c1
    1-10-13-8-7(9(16)14-10)12
    -4-15(8)6-2-1-5(25-6)3-24
    -29(20,21)27-30(22,23)26-
    28(17,18)19/h4-6H,1-3H2,(
    H,20,21)(H,22,23)(H2,17,1
    8,19)(H3,11,13,14,16)/t5-
    ,6+/m0/s1;
    HDRRAMINWIWTNU-NTSWFWBYSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[C@H]3CC[C@@H](CO[P
    @](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)O3; c
    1nc2c(n1[C@H]3CC[C@H](O3)CO[P@@](=O)(O)O
    [P@](=O)(O)OP(=O)(O)O)N=C(NC2=O)N; NC1=N
    c2n(cnc2C(=O)N1)[CH]3CC[CH](CO[P](O)(=O)
    O[P](O)(=O)O[P](O)(O)=O)O3; c1nc2c(n1C3C
    CC(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=C(
    NC2=O)N    		 2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE
    17386
    DG4
    ZINC000003869886    		 2 C3 H8 O10 P2 InChI=1S/C3H8O10P2/c4-2(1
    -12-14(6,7)8)3(5)13-15(9,
    10)11/h2,4H,1H2,(H2,6,7,8
    )(H2,9,10,11)/t2-/m0/s1;
    LJQLQCAXBUHEAZ-REOHCLBHSA-N    		 O[CH](CO[P](O)(O)=O)C(=O)O[P](O)(O)=O; C
    ([C@@H](C(=O)OP(=O)(O)O)O)OP(=O)(O)O; O[
    C@@H](CO[P](O)(O)=O)C(=O)O[P](O)(O)=O; C
    (C(C(=O)OP(=O)(O)O)O)OP(=O)(O)O    		 phosphono (2S)-2-oxidanyl-3-phosphonooxy-propanoate;
    glycerate 1,3-biphosphate
    17387
    DG6
    DB04516
    ZINC000005828787    		 2 C6 H15 O8 P InChI=1S/C6H15O8P/c7-2-1-
    4(8)6(10)5(9)3-14-15(11,1
    2)13/h4-10H,1-3H2,(H2,11,
    12,13)/t4-,5-,6+/m1/s1;
    KLPBNGZTTQNYHR-PBXRRBTRSA-N    		 C(CO)C(C(C(COP(=O)(O)O)O)O)O; C(CO)[C@H]
    ([C@@H](C(COP(=O)(O)O)O)O)O; OCC[CH](O)[
    CH](O)[CH](O)CO[P](O)(O)=O; OCC[C@@H](O)
    [C@H](O)[C@H](O)CO[P](O)(O)=O; O=P(O)(O)
    OCC(O)C(O)C(O)CCO    		 2-DEOXY-GLUCITOL-6-PHOSPHATE
    17388
    DG7
    CHEMBL1940501
    ZINC000082158463    		 1 C26 H30 N6 O2 S InChI=1S/C26H30N6O2S/c1-1
    8-7-9-21(10-8-18)32-23(14
    -22(31-32)26(2,3)4)29-24(
    33)30-25-28-20(17-35-25)1
    1-13-34-16-19-6-5-12-27-1
    5-19/h5-10,12,14-15,17H,1
    1,13,16H2,1-4H3,(H2,28,29
    ,30,33);
    FNKUETGWXHXSHJ-UHFFFAOYSA-N    		 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3n
    c(cs3)CCOCc4cccnc4; Cc1ccc(cc1)n2nc(cc2N
    C(=O)Nc3scc(CCOCc4cccnc4)n3)C(C)(C)C; O=
    C(Nc1nc(cs1)CCOCc2cccnc2)Nc4cc(nn4c3ccc(
    cc3)C)C(C)(C)C    		 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl}urea;
    1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(2-(pyridin-3-ylmethoxy)ethyl)thiazol-2-yl)urea
    17389
    DG8
    ZINC000098208793    		 0 C26 H23 N6 O7 P InChI=1S/C26H23N6O7P/c27-
    25-30-23-22(24(34)31-25)2
    9-26(32(23)19-10-17(33)18
    (39-19)11-38-40(35,36)37)
    28-16-9-7-14-5-4-12-2-1-3
    -13-6-8-15(16)21(14)20(12
    )13/h1-9,17-19,33H,10-11H
    2,(H,28,29)(H2,35,36,37)(
    H3,27,30,31,34)/t17-,18+,
    19+/m0/s1;
    OMTGOBLIMHUJJK-IPMKNSEASA-N    		 NC1=Nc2n([C@H]3C[C@H](O)[C@@H](CO[P](O)(
    O)=O)O3)c(Nc4ccc5ccc6cccc7ccc4c5c67)nc2C
    (=O)N1; O=P(O)(O)OCC7OC(n2c(nc1c2N=C(N)N
    C1=O)Nc6c3c5c4c(cc3)cccc4ccc5cc6)CC7O; c
    1cc2ccc3ccc(c4c3c2c(c1)cc4)Nc5nc6c(n5C7C
    C(C(O7)COP(=O)(O)O)O)N=C(NC6=O)N; c1cc2c
    cc3ccc(c4c3c2c(c1)cc4)Nc5nc6c(n5[C@H]7C[
    C@@H]([C@H](O7)COP(=O)(O)O)O)N=C(NC6=O)N
    ; NC1=Nc2n([CH]3C[CH](O)[CH](CO[P](O)(O)
    =O)O3)c(Nc4ccc5ccc6cccc7ccc4c5c67)nc2C(=
    O)N1    		 2'-deoxy-8-(pyren-1-ylamino)guanosine 5'-(dihydrogen phosphate)
    17390
    DG9    		 3 C27 H48 N9 O12 P S2 InChI=1S/C27H48N9O12PS2/c
    1-14(2)18(28)16(50-8-7-30
    -17(37)5-6-31-25(41)22(40
    )27(3,4)11-47-49(42,43)44
    )10-51(45,46)35-9-15-20(3
    8)21(39)26(48-15)36-13-34
    -19-23(29)32-12-33-24(19)
    36/h12-16,18,20-22,26,35,
    38-40H,5-11,28H2,1-4H3,(H
    ,30,37)(H,31,41)(H2,29,32
    ,33)(H2,42,43,44)/t15-,16
    +,18-,20-,21-,22+,26-/m1/
    s1;
    LAWRAYXGFUHBCH-AWSFPXBRSA-N    		 CC(C)C(C(CS(=O)(=O)NCC1C(C(C(O1)n2cnc3c2
    ncnc3N)O)O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP
    (=O)(O)O)O)N; CC(C)[C@@H](N)[C@H](C[S](=
    O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2
    cnc3c(N)ncnc23)SCCNC(=O)CCNC(=O)[C@H](O)
    C(C)(C)CO[P](O)(O)=O; O=P(O)(O)OCC(C)(C)
    C(O)C(=O)NCCC(=O)NCCSC(CS(=O)(=O)NCC1OC(
    n2cnc3c(N)ncnc32)C(O)C1O)C(N)C(C)C; CC(C
    )[C@H]([C@H](CS(=O)(=O)NC[C@@H]1[C@H]([C
    @H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)SCCNC(=
    O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)N;
    CC(C)[CH](N)[CH](C[S](=O)(=O)NC[CH]1O[C
    H]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)SCCNC(
    =O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O    		 5'-({[(2R,3R)-3-amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-{[oxido(oxo)phosphonio]oxy}butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-4-methylpentyl]sulfonyl}amino)-5'-deoxyadenosine
    17391
    DGA
    ZINC000040164743    		 0 C39 H76 O5 InChI=1S/C39H76O5/c1-3-5-
    7-9-11-13-15-17-19-21-23-
    25-27-29-31-33-38(41)43-3
    6-37(35-40)44-39(42)34-32
    -30-28-26-24-22-20-18-16-
    14-12-10-8-6-4-2/h37,40H,
    3-36H2,1-2H3/t37-/m0/s1;
    UHUSDOQQWJGJQS-QNGWXLTQSA-N    		 CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO)OC(=O)CC
    CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCC(=O)O
    CC(CO)OC(=O)CCCCCCCCCCCCCCCCC; CCCCCCCCC
    CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCC
    CCCCCCC; O=C(OC(COC(=O)CCCCCCCCCCCCCCCCC
    )CO)CCCCCCCCCCCCCCCCC    		 DIACYL GLYCEROL
    17392
    DGB
    CHEMBL566757
    DB12731
    ZINC000003828115    		 9 C24 H29 N3 O2 InChI=1S/C24H29N3O2/c28-2
    3(12-11-21-8-6-15-25-19-2
    1)26-16-5-4-7-20-13-17-27
    (18-14-20)24(29)22-9-2-1-
    3-10-22/h1-3,6,8-12,15,19
    -20H,4-5,7,13-14,16-18H2,
    (H,26,28)/b12-11+;
    KPBNHDGDUADAGP-VAWYXSNFSA-N    		 c1ccc(cc1)C(=O)N2CCC(CC2)CCCCNC(=O)C=Cc3
    cccnc3; c1ccc(cc1)C(=O)N2CCC(CC2)CCCCNC(
    =O)/C=C/c3cccnc3; O=C(NCCCCC1CCN(CC1)C(=
    O)c2ccccc2)C=Cc3cccnc3; O=C(/C=C/c1cccnc
    1)NCCCCC2CCN(CC2)C(=O)c3ccccc3; O=C(NCCC
    CC1CCN(CC1)C(=O)c2ccccc2)\C=C\c3cccnc3    		 (2E)-N-{4-[1-(benzenecarbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide;
    FK-866
    17393
    DGC    		 0 C6 H8 O6 InChI=1S/C6H8O6/c7-2-1-3(
    5(9)10)12-6(11)4(2)8/h1-2
    ,4,6-8,11H,(H,9,10)/t2-,4
    +,6+/m0/s1;
    IAKKJSVSFCTLRY-YKKSOZKNSA-N    		 C1=C(OC(C(C1O)O)O)C(=O)O; O[C@@H]1OC(=C[
    C@H](O)[C@H]1O)C(O)=O; O[CH]1OC(=C[CH](O
    )[CH]1O)C(O)=O; C1=C(O[C@H]([C@@H]([C@H]
    1O)O)O)C(=O)O; O=C(O)C=1OC(O)C(O)C(O)C=1    		 4-DEOXY-ALPHA-L-THREO-HEX-4-ENOPYRANURONIC ACID
    17394
    DGD
    DB03426
    ZINC000255225655    		 0 C51 H96 O15 InChI=1S/C51H96O15/c1-3-5
    -7-9-11-13-15-17-19-21-23
    -25-27-29-31-33-42(53)61-
    36-39(64-43(54)34-32-30-2
    8-26-24-22-20-18-16-14-12
    -10-8-6-4-2)37-62-50-49(6
    0)47(58)45(56)41(66-50)38
    -63-51-48(59)46(57)44(55)
    40(35-52)65-51/h39-41,44-
    52,55-60H,3-38H2,1-2H3/t3
    9-,40-,41-,44+,45+,46+,47
    +,48-,49-,50-,51+/m1/s1;
    LDQFLSUQYHBXSX-HXXRYREZSA-N    		 O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COC1OC(C
    (O)C(O)C1O)COC2OC(CO)C(O)C(O)C2O)CCCCCCC
    CCCCCCCCCC; CCCCCCCCCCCCCCCCCC(=O)OC[C@H
    ](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO
    [C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)
    O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCC; CCCCC
    CCCCCCCCCCCCC(=O)OC[CH](CO[CH]1O[CH](CO[
    CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O
    )[CH](O)[CH]1O)OC(=O)CCCCCCCCCCCCCCCCC;
    CCCCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1
    )COC2C(C(C(C(O2)CO)O)O)O)O)O)O)OC(=O)CCC
    CCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCC(=O)OC
    [C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)
    [C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)
    [C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC    		 DIGALACTOSYL DIACYL GLYCEROL (DGDG)
    17395
    DGF
    ZINC000584905526    		 9 C12 H17 N O5 S InChI=1S/C12H17NO5S/c1-6(
    15)7(5-14)11-13-9(12(16)1
    7)10(19-11)8-3-2-4-18-8/h
    5-8,10-11,15H,2-4H2,1H3,(
    H,16,17)/t6-,7-,8-,10+,11
    -/m1/s1;
    FHQOUTNMKXYVEY-MKSGQPMJSA-N    		 C[C@@H](O)[C@@H](C=O)[C@H]1S[C@@H]([C@H]
    2CCCO2)C(=N1)C(O)=O; C[C@H]([C@@H](C=O)[
    C@@H]1N=C(C(S1)[C@H]2CCCO2)C(=O)O)O; CC(
    C(C=O)C1N=C(C(S1)C2CCCO2)C(=O)O)O; C[CH]
    (O)[CH](C=O)[CH]1S[CH]([CH]2CCCO2)C(=N1)
    C(O)=O; O=C(O)C1=NC(SC1C2OCCC2)C(C=O)C(O
    )C    		 (2R,5R)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-5-[(2R)-tetrahydrofuran-2-yl]-2,5-dihydro-1,3-thiazole-4-carboxylic acid;
    FAROPENEM PRODUCT, BOUND FORM
    17396
    DGG
    DB03979    		 0 C39 H75 O10 P InChI=1S/C39H75O10P/c1-3-
    5-7-9-10-11-12-13-14-15-1
    6-19-23-27-38(42)46-32-37
    (33-48-50(44,45)47-31-36(
    41)30-40)49-39(43)28-24-2
    0-17-18-22-26-35-29-34(35
    )25-21-8-6-4-2/h34-37,40-
    41H,3-33H2,1-2H3,(H,44,45
    )/t34-,35+,36?,37-/m1/s1;
    JWIOKCJPLNKYBQ-JIZALCTLSA-N    		 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO
    )O)OC(=O)CCCCCCCC1CC1CCCCCC; O=P(O)(OCC(
    O)CO)OCC(OC(=O)CCCCCCCC1CC1CCCCCC)COC(=O
    )CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC(=O)OC
    [C@H](CO[P@@](=O)(O)OC[C@@H](CO)O)OC(=O)
    CCCCCCC[C@H]1C[C@H]1CCCCCC; CCCCCCCCCCCC
    CCCC(=O)OC[CH](CO[P](O)(=O)OCC(O)CO)OC(=
    O)CCCCCCC[CH]1C[CH]1CCCCCC; CCCCCCCCCCCC
    CCCC(=O)OC[C@H](CO[P@](O)(=O)OCC(O)CO)OC
    (=O)CCCCCCC[C@H]1C[C@H]1CCCCCC    		 1-[GLYCEROLYLPHOSPHONYL]-2-[8-(2-HEXYL-CYCLOPROPYL)-OCTANAL-1-YL]-3-[HEXADECANAL-1-YL]-GLYCEROL
    17397
    DGH    		 0 C8 H9 N O3 InChI=1/C8H9NO3/c9-7(8(11
    )12)5-1-3-6(10)4-2-5/h1-4
    ,7,10H,9H2,(H,11,12)/t7-/
    m1/s1/f/h11H;
    LJCWONGJFPCTTL-OVWMGBBEDO    		 N[CH](C(O)=O)c1ccc(O)cc1; O=C(O)C(N)c1cc
    c(O)cc1; c1cc(ccc1C(C(=O)O)N)O; c1cc(ccc
    1[C@H](C(=O)O)N)O; N[C@@H](C(O)=O)c1ccc(
    O)cc1    		 (2R)-AMINO(4-HYDROXYPHENYL)ACETIC ACID
    17398
    DGI
    CHEMBL1232205
    DB03491
    ZINC000008215878    		 24 C10 H15 N5 O10 P2 InChI=1S/C10H15N5O10P2/c1
    1-10-13-8-7(9(17)14-10)12
    -3-15(8)6-1-4(16)5(24-6)2
    -23-27(21,22)25-26(18,19)
    20/h3-6,16H,1-2H2,(H,21,2
    2)(H2,18,19,20)(H3,11,13,
    14,17)/t4-,5+,6+/m0/s1;
    CIKGWCTVFSRMJU-KVQBGUIXSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](C
    O[P](O)(=O)O[P](O)(O)=O)O3; c1nc2c(n1[C@
    H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(
    O)O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C(=O)N1)
    [C@H]3C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P]
    (O)(O)=O)O3; O=P(O)(O)OP(=O)(O)OCC3OC(n2
    cnc1c2N=C(N)NC1=O)CC3O; c1nc2c(n1C3CC(C(
    O3)COP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N    		 2'-DEOXYGUANOSINE-5'-DIPHOSPHATE
    17399
    DGJ
    CHEMBL110458
    DB05018
    ZINC000001636704    		 34 C6 H13 N O4 InChI=1S/C6H13NO4/c8-2-3-
    5(10)6(11)4(9)1-7-3/h3-11
    H,1-2H2/t3-,4+,5+,6-/m1/s
    1;
    LXBIFEVIBLOUGU-DPYQTVNSSA-N    		 OC1C(NCC(O)C1O)CO; C1C(C(C(C(N1)CO)O)O)O
    ; C1[C@@H]([C@H]([C@H]([C@H](N1)CO)O)O)O
    ; OC[CH]1NC[CH](O)[CH](O)[CH]1O; OC[C@H]
    1NC[C@H](O)[C@@H](O)[C@H]1O    		 (2R,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol;
    1-deoxygalactonojirimycin
    17400
    DGL
    CHEMBL76232
    DB02517
    ZINC000000895124    		 162 C5 H9 N O4 InChI=1S/C5H9NO4/c6-3(5(9
    )10)1-2-4(7)8/h3H,1-2,6H2
    ,(H,7,8)(H,9,10)/t3-/m1/s
    1;
    WHUUTDBJXJRKMK-GSVOUGTGSA-N    		 C(CC(=O)O)[C@H](C(=O)O)N; O=C(O)C(N)CCC(
    =O)O; C(CC(=O)O)C(C(=O)O)N; N[C@H](CCC(O
    )=O)C(O)=O; N[CH](CCC(O)=O)C(O)=O    		 D-GLUTAMIC ACID
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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