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

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    18401 DLA 0 C3 H6 O3 InChI=1/C3H6O3/c1-2(4)3(5
    )6/h2,4H,1H3,(H,5,6)/t2-/
    m1/s1/f/h5H;
    JVTAAEKCZFNVCJ-FIXCMCSDDF    		 O=C(O)C(O)C; C[CH](O)C(O)=O; C[C@H](C(=O
    )O)O; C[C@@H](O)C(O)=O; CC(C(=O)O)O    		 D-LACTIC ACID
    18402 DLB 1 C25 H28 Cl N O5 InChI=1S/C25H28ClNO5/c1-1
    6(2)23(18-5-7-19(26)8-6-1
    8)24(30)27-13-11-25(12-14
    -27)31-20-9-3-17(4-10-22(
    28)29)15-21(20)32-25/h3,5
    -9,15-16,23H,4,10-14H2,1-
    2H3,(H,28,29)/t23-/m0/s1;
    OHAKQPWAEANPAJ-QHCPKHFHSA-N    		 CC(C)C(c1ccc(cc1)Cl)C(=O)N2CCC3(CC2)Oc4c
    cc(cc4O3)CCC(=O)O; CC(C)[C@@H](c1ccc(cc1
    )Cl)C(=O)N2CCC3(CC2)Oc4ccc(cc4O3)CCC(=O)
    O; CC(C)[C@H](C(=O)N1CCC2(CC1)Oc3ccc(CCC
    (O)=O)cc3O2)c4ccc(Cl)cc4; CC(C)[CH](C(=O
    )N1CCC2(CC1)Oc3ccc(CCC(O)=O)cc3O2)c4ccc(
    Cl)cc4    		 3-[1'-[(2~{S})-2-(4-chlorophenyl)-3-methyl-butanoyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]propanoic acid
    18403 DLC 1 C35 H49 N O4 InChI=1S/C35H49NO4/c1-23(
    19-28-22-35(4,40)33(39)36
    (28)18-16-25-9-6-5-7-10-2
    5)30-14-15-31-26(11-8-17-
    34(30,31)3)12-13-27-20-29
    (37)21-32(38)24(27)2/h5-7
    ,9-10,12-13,23,28-32,37-3
    8,40H,2,8,11,14-22H2,1,3-
    4H3/b26-12-,27-13+/t23-,2
    8+,29-,30-,31+,32+,34-,35
    -/m1/s1;
    KMTLDHCLGFVLKS-YMDIQGDRSA-N    		 CC(CC1CC(C(=O)N1CCc2ccccc2)(C)O)C3CCC4C3
    (CCCC4=CC=C5CC(CC(C5=C)O)O)C; C[C@H](C[C
    @H]1C[C@@](C(=O)N1CCc2ccccc2)(C)O)[C@H]3
    CC[C@@H]\4[C@@]3(CCC/C4=C/C=C/5\C[C@H](C
    [C@@H](C5=C)O)O)C; C[CH](C[CH]1C[C](C)(O
    )C(=O)N1CCc2ccccc2)[CH]3CC[CH]4C(CCC[C]3
    4C)=CC=C5C[CH](O)C[CH](O)C5=C; C[C@H](C[
    C@H]1C[C@@](C)(O)C(=O)N1CCc2ccccc2)[C@H]
    3CC[C@H]4\C(CCC[C@]34C)=C/C=C/5C[C@@H](O
    )C[C@H](O)C/5=C    		 (3~{R},5~{S})-5-[(2~{R})-2-[(1~{R},3~{a}~{S},4~{Z},7~{a}~{R})-7~{a}-methyl-4-[(2~{E})-2-[(3~{S},5~{R})-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]propyl]-3-methyl-3-oxidanyl-1-(2-phenylethyl)pyrrolidin-2-one
    18404 DLD 0 C18 H31 N5 O11 InChI=1S/C18H31N5O11/c1-7
    (26)21-11-14(29)13(28)9(5
    -24)32-18(11)34-16-10(6-2
    5)33-17(31-4-3-20-23-19)1
    2(15(16)30)22-8(2)27/h9-1
    8,24-25,28-30H,3-6H2,1-2H
    3,(H,21,26)(H,22,27)/t9-,
    10-,11-,12-,13+,14-,15-,1
    6-,17-,18+/m1/s1;
    YKVRUFHLKAPVGV-CHCRNKISSA-N    		 O=C(NC2C(O)C(O)C(OC2OC1C(OC(OCC\N=[N+]=[
    N-])C(NC(=O)C)C1O)CO)CO)C; CC(=O)NC1C(C(
    C(OC1OC2C(OC(C(C2O)NC(=O)C)OCCN=[N+]=[N-
    ])CO)CO)O)O; CC(=O)N[CH]1[CH](O)[CH](O)[
    CH](CO)O[CH]1O[CH]2[CH](O)[CH](NC(C)=O)[
    CH](OCCN=[N+]=[N-])O[CH]2CO; CC(=O)N[C@@
    H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[
    C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OCCN=[
    N+]=[N-])O[C@@H]2CO; CC(=O)N[C@@H]1[C@H]
    ([C@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]
    ([C@@H]([C@H]2O)NC(=O)C)OCCN=[N+]=[N-])C
    O)CO)O)O    		 2-azidoethyl 2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]-2-deoxy-beta-D-glucopyranoside
    18405 DLE
    CHEMBL1232258
    DB01746
    ZINC000000388396    		 2 C6 H13 N O2 InChI=1S/C6H13NO2/c1-4(2)
    3-5(7)6(8)9/h4-5H,3,7H2,1
    -2H3,(H,8,9)/t5-/m1/s1;
    ROHFNLRQFUQHCH-RXMQYKEDSA-N    		 CC(C)C[C@H](C(=O)O)N; CC(C)CC(C(=O)O)N;
    CC(C)C[C@@H](N)C(O)=O; O=C(O)C(N)CC(C)C;
    CC(C)C[CH](N)C(O)=O    		 D-LEUCINE
    18406 DLF 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+/m0/s1;
    FDWRIIDFYSUTDP-UNTFVMJOSA-N    		 C[C@@H]1O[C@@H](O)C[C@H](O)[C@@H]1O; OC1
    C(OC(O)CC1O)C; C[CH]1O[CH](O)C[CH](O)[CH
    ]1O; C[C@H]1[C@H]([C@H](C[C@@H](O1)O)O)O
    ; CC1C(C(CC(O1)O)O)O    		 2-deoxy-alpha-L-fucopyranose;
    2-DEOXY-ALPHA-L-FUCOPYRANOSIDE;
    2,6-dideoxy-alpha-L-lyxo-hexopyranose;
    2,6-dideoxy-alpha-L-galactopyranose;
    2,6-dideoxy-alpha-L-talopyranose;
    2-deoxy-alpha-L-fucose;
    2-deoxy-L-fucose;
    2-deoxy-fucose
    18407 DLG
    DB03772
    ZINC000005973054    		 5 C12 H24 O5 InChI=1S/C12H24O5/c1-2-3-
    4-5-6-16-12-10(15)7-9(14)
    11(8-13)17-12/h9-15H,2-8H
    2,1H3/t9-,10-,11-,12-/m1/
    s1;
    TXGXIVBQPNUSRY-DDHJBXDOSA-N    		 O(CCCCCC)C1OC(C(O)CC1O)CO; CCCCCCO[C@@H]
    1O[C@H](CO)[C@H](O)C[C@H]1O; CCCCCCO[CH]
    1O[CH](CO)[CH](O)C[CH]1O; CCCCCCOC1C(CC(
    C(O1)CO)O)O; CCCCCCO[C@H]1[C@@H](C[C@H](
    [C@H](O1)CO)O)O    		 hexyl 3-deoxy-beta-D-galactopyranoside;
    HEXYL 3-DEOXY-BETA-D-GALACTOPYRANOSE;
    2-HEXYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL;
    hexyl 3-deoxy-beta-D-galactoside;
    hexyl 3-deoxy-D-galactoside;
    hexyl 3-deoxy-galactoside
    18408 DLH 1 C19 H18 Cl N O3 InChI=1S/C19H18ClNO3/c20-
    15-7-5-14(6-8-15)13-18(22
    )21-11-9-19(10-12-21)23-1
    6-3-1-2-4-17(16)24-19/h1-
    8H,9-13H2;
    FYEGABNDKDAYPJ-UHFFFAOYSA-N    		 Clc1ccc(CC(=O)N2CCC3(CC2)Oc4ccccc4O3)cc1
    ; c1ccc2c(c1)OC3(O2)CCN(CC3)C(=O)Cc4ccc(
    cc4)Cl    		 2-(4-chlorophenyl)-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-ethanone
    18409 DLI
    CHEMBL1232261
    DB07666
    ZINC000014958755    		 1 C21 H19 F3 N4 O2 S InChI=1S/C21H19F3N4O2S/c1
    -31(29,30)13-4-2-3-12(5-1
    3)20-8-21(27-11-26-20)28-
    9-15(19(25)10-28)14-6-17(
    23)18(24)7-16(14)22/h2-8,
    11,15,19H,9-10,25H2,1H3/t
    15-,19+/m1/s1;
    OAWGQHXWGXOUKV-BEFAXECRSA-N    		 CS(=O)(=O)c1cccc(c1)c2cc(ncn2)N3CC(C(C3)
    N)c4cc(c(cc4F)F)F; CS(=O)(=O)c1cccc(c1)c
    2cc(ncn2)N3C[C@@H]([C@H](C3)N)c4cc(c(cc4
    F)F)F; O=S(=O)(c1cccc(c1)c2ncnc(c2)N4CC(
    c3cc(F)c(F)cc3F)C(N)C4)C; C[S](=O)(=O)c1
    cccc(c1)c2cc(ncn2)N3C[C@H](N)[C@H](C3)c4
    cc(F)c(F)cc4F; C[S](=O)(=O)c1cccc(c1)c2c
    c(ncn2)N3C[CH](N)[CH](C3)c4cc(F)c(F)cc4F    		 (3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE
    18410 DLJ 1 C22 H24 Cl N3 O3 InChI=1S/C22H24ClN3O3/c1-
    26-11-4-5-14(26)9-12-29-2
    1(15-6-2-3-7-17(15)23)19-
    13-18-20(25-19)16(22(27)2
    8)8-10-24-18/h2-3,6-8,10,
    13-14,21,25H,4-5,9,11-12H
    2,1H3,(H,27,28)/t14-,21+/
    m1/s1;
    FLCRYTPTFPDXRU-SZNDQCEHSA-N    		 C(OC(c1c(cccc1)Cl)c2cc3c(n2)c(C(=O)O)ccn
    3)CC4CCCN4C; CN1CCC[CH]1CCO[CH](c2[nH]c3
    c(c2)nccc3C(O)=O)c4ccccc4Cl; CN1CCCC1CCO
    C(c2ccccc2Cl)c3cc4c([nH]3)c(ccn4)C(=O)O;
    CN1CCC[C@@H]1CCO[C@H](c2[nH]c3c(c2)nccc
    3C(O)=O)c4ccccc4Cl; CN1CCC[C@@H]1CCO[C@@
    H](c2ccccc2Cl)c3cc4c([nH]3)c(ccn4)C(=O)O    		 2-[(S)-(2-chlorophenyl){2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy}methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
    18411 DLK 2 C21 H21 N O3 InChI=1S/C21H21NO3/c1-14(
    22-17-10-6-7-11-20(17)25-
    2)21-18(23)12-16(13-19(21
    )24)15-8-4-3-5-9-15/h3-11
    ,16,22H,12-13H2,1-2H3/b21
    -14-/t16-/m0/s1;
    VBDYUYVCODLQFF-AKGOGDBKSA-N    		 COc1ccccc1N[C](C)=[C@@]2C(=O)C[CH](CC2=O
    )c3ccccc3; CC(=C1C(=O)CC(CC1=O)c2ccccc2)
    Nc3ccccc3OC; COc1ccccc1N[C](C)=[C]2C(=O)
    C[CH](CC2=O)c3ccccc3    		 2-{1-[(2-Methoxyphenyl)amino]ethylidene}-5-phenyl-1,3-cyclohexanedione
    18412 DLL
    ZINC000064746689    		 4 C18 H20 N5 O8 P InChI=1S/C18H20N5O8P/c19-
    16-13-17(21-8-20-16)23(9-
    22-13)18-15(26)14(25)11(3
    0-18)7-29-32(27,28)31-12(
    24)6-10-4-2-1-3-5-10/h1-5
    ,8-9,11,14-15,18,25-26H,6
    -7H2,(H,27,28)(H2,19,20,2
    1)/t11-,14-,15-,18-/m1/s1;
    VUKDZGAUWUDQRZ-XKLVTHTNSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=
    O)OC(=O)Cc4ccccc4)[C@@H](O)[C@H]3O; c1cc
    c(cc1)CC(=O)O[P@](=O)(O)OC[C@@H]2[C@H]([
    C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O; Nc1nc
    nc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(=O)
    Cc4ccccc4)[CH](O)[CH]3O; c1ccc(cc1)CC(=O
    )OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)
    O    		 5'-O-[HYDROXY(PHENYLACETYL)PHOSPHORYL]ADENOSINE
    18413 DLM
    CHEMBL276780
    ZINC000003777403    		 1 C15 H11 O7 InChI=1S/C15H10O7/c16-7-3
    -9(17)8-5-12(20)15(22-13(
    8)4-7)6-1-10(18)14(21)11(
    19)2-6/h1-5H,(H5-,16,17,1
    8,19,20,21)/p+1;
    JKHRCGUTYDNCLE-UHFFFAOYSA-O    		 Oc1cc(O)c2cc(O)c([o+]c2c1)c3cc(O)c(O)c(O
    )c3; Oc1cc(cc(O)c1O)c3[o+]c2cc(O)cc(O)c2
    cc3O; c1c(cc(c(c1O)O)O)c2c(cc3c(cc(cc3[o
    +]2)O)O)O    		 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium;
    Delphinidin
    18414 DLN
    CHEMBL1213120
    ZINC000051768791    		 1 C16 H15 N5 O InChI=1S/C16H15N5O/c1-10(
    2)21-16-14(15(17)18-9-19-
    16)13(20-21)7-6-11-4-3-5-
    12(22)8-11/h3-5,8-10,22H,
    1-2H3,(H2,17,18,19);
    HFGDXJQGICLTIE-UHFFFAOYSA-N    		 CC(C)n1nc(C#Cc2cccc(O)c2)c3c(N)ncnc13; C
    C(C)n1c2c(c(n1)C#Cc3cccc(c3)O)c(ncn2)N;
    n1c(c3c(nc1)n(nc3C#Cc2cccc(O)c2)C(C)C)N    		 3-{[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl}phenol
    18415 DLP
    DB04372    		 19 C44 H80 N O8 P InChI=1S/C44H80NO8P/c1-6-
    8-10-12-14-16-18-20-22-24
    -26-28-30-32-34-36-43(46)
    50-40-42(41-52-54(48,49)5
    1-39-38-45(3,4)5)53-44(47
    )37-35-33-31-29-27-25-23-
    21-19-17-15-13-11-9-7-2/h
    14-17,20-23,42H,6-13,18-1
    9,24-41H2,1-5H3/b16-14-,1
    7-15-,22-20-,23-21-/t42-/
    m1/s1;
    FVXDQWZBHIXIEJ-LNDKUQBDSA-N    		 CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO[P
    @@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC
    C\C=C/C\C=C/CCCCC; CCCCCC=CCC=CCCCCCCCC(
    =O)OC[CH](CO[P]([O-])(=O)OCC[N+](C)(C)C)
    OC(=O)CCCCCCCC=CCC=CCCCCC; O=C(OCC(OC(=O
    )CCCCCCC\C=C/C\C=C/CCCCC)COP([O-])(=O)OC
    C[N+](C)(C)C)CCCCCCC\C=C/C\C=C/CCCCC; CC
    CCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])O
    CC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC;
    CCCCC/C=C\C\C=C/CCCCCCCC(=O)OC[C@H](CO[
    P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC
    \C=C/C/C=C\CCCCC    		 1,2-DILINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE;
    DI-LINOLEOYL-3-SN-PHOSPHATIDYLCHOLINE
    18416 DLR
    ZINC000263621091    		 1 C17 H15 N3 O S InChI=1S/C17H15N3OS/c21-1
    6-11-22-17(20(16)10-12-4-
    2-1-3-5-12)13-6-7-15-14(8
    -13)9-18-19-15/h1-9,17H,1
    0-11H2,(H,18,19)/t17-/m1/
    s1;
    UIFSOMZAJQOGHJ-QGZVFWFLSA-N    		 c1ccc(cc1)CN2C(SCC2=O)c3ccc4c(c3)cn[nH]4
    ; O=C1CS[CH](N1Cc2ccccc2)c3ccc4[nH]ncc4c
    3; O=C2N(Cc1ccccc1)C(SC2)c4ccc3nncc3c4;
    c1ccc(cc1)CN2[C@H](SCC2=O)c3ccc4c(c3)cn[
    nH]4; O=C1CS[C@@H](N1Cc2ccccc2)c3ccc4[nH
    ]ncc4c3    		 (2R)-3-benzyl-2-(1H-indazol-5-yl)-1,3-thiazolidin-4-one
    18417 DLS
    CHEMBL1221839
    ZINC000002560345    		 0 C10 H18 N2 O4 InChI=1S/C10H18N2O4/c1-7(
    13)11-6-4-3-5-9(10(15)16)
    12-8(2)14/h9H,3-6H2,1-2H3
    ,(H,11,13)(H,12,14)(H,15,
    16)/t9-/m0/s1;
    ZHZUEHHBTYJTKY-VIFPVBQESA-N    		 CC(=O)NCCCCC(C(=O)O)NC(=O)C; CC(=O)NCCCC
    [C@@H](C(=O)O)NC(=O)C; CC(=O)NCCCC[CH](N
    C(C)=O)C(O)=O; CC(=O)NCCCC[C@H](NC(C)=O)
    C(O)=O; O=C(NC(C(=O)O)CCCCNC(=O)C)C    		 DI-ACETYL-LYSINE
    18418 DLT
    CHEMBL3306341
    ZINC000098208803    		 1 C8 H17 F N O2 InChI=1S/C8H16FNO2/c1-10(
    2,7-5-9)6-3-4-8(11)12/h3-
    7H2,1-2H3/p+1;
    QDYMCFLCMGVGMD-UHFFFAOYSA-O    		 C[N+](C)(CCF)CCCC(O)=O; C[N+](C)(CCCC(=O
    )O)CCF; O=C(O)CCC[N+](C)(C)CCF    		 3-Carboxy-N-(2-fluoroethyl)-N,N-dimethylpropan-1-aminium
    18419 DLU
    CHEMBL1229211
    DB08930
    ZINC000058581064    		 37 C20 H19 F2 N3 O5 InChI=1S/C20H19F2N3O5/c1-
    10-4-5-30-15-9-24-8-13(17
    (26)18(27)16(24)20(29)25(
    10)15)19(28)23-7-11-2-3-1
    2(21)6-14(11)22/h2-3,6,8,
    10,15,27H,4-5,7,9H2,1H3,(
    H,23,28)/t10-,15+/m1/s1;
    RHWKPHLQXYSBKR-BMIGLBTASA-N    		 CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)N
    Cc4ccc(cc4F)F)O; C[C@@H]1CCO[C@H]2CN3C=C
    (C(=O)NCc4ccc(F)cc4F)C(=O)C(=C3C(=O)N12)
    O; Fc1ccc(c(F)c1)CNC(=O)C4=CN3C(C(=O)N2C
    (CCOC2C3)C)=C(O)C4=O; C[C@@H]1CCO[C@@H]2
    N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCc4ccc(c
    c4F)F)O; C[CH]1CCO[CH]2CN3C=C(C(=O)NCc4c
    cc(F)cc4F)C(=O)C(=C3C(=O)N12)O    		 (4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide;
    Dolutegravir
    18420 DLW 2 C22 H23 N O3 InChI=1S/C22H23NO3/c1-3-2
    6-21-12-8-7-11-18(21)23-1
    5(2)22-19(24)13-17(14-20(
    22)25)16-9-5-4-6-10-16/h4
    -12,17,24H,3,13-14H2,1-2H
    3/b23-15+/t17-/m0/s1;
    SXTKBCIYVZKDSS-BDFKGGEMSA-N    		 CCOc1ccccc1N=C(C)C2=C(O)C[CH](CC2=O)c3cc
    ccc3; CCOc1ccccc1N=C(C)C2=C(CC(CC2=O)c3c
    cccc3)O; CCOc1ccccc1N=C(C)C2=C(O)C[C@@H]
    (CC2=O)c3ccccc3; CCOc1ccccc1/N=C(\C)/C2=
    C(C[C@@H](CC2=O)c3ccccc3)O    		 (5~{S})-2-[(~{E})-~{N}-(2-ethoxyphenyl)-~{C}-methyl-carbonimidoyl]-3-oxidanyl-5-phenyl-cyclohex-2-en-1-one;
    KNI-10075
    18421 DLX 21 C45 H66 O2 InChI=1S/C45H66O2/c1-34(2
    )17-11-18-35(3)19-12-20-3
    6(4)21-13-22-37(5)23-14-2
    4-38(6)25-15-26-39(7)27-1
    6-28-40(8)31-32-41-33-44(
    46)42-29-9-10-30-43(42)45
    (41)47/h9-10,21,23,25,27,
    29-31,33-35H,11-20,22,24,
    26,28,32H2,1-8H3/b36-21-,
    37-23-,38-25-,39-27+,40-3
    1+/t35-/m1/s1;
    HQTZEMLTZXAZEE-ZTUUOAHYSA-N    		 CC(C)CCC[C@@H](C)CCCC(/C)=C\CCC(/C)=C\CC
    C(/C)=C\CCC(/C)=C/CCC(/C)=C/CC1=CC(=O)c2
    ccccc2C1=O; CC(C)CCCC(C)CCCC(=CCCC(=CCCC
    (=CCCC(=CCCC(=CCC1=CC(=O)c2ccccc2C1=O)C)
    C)C)C)C; CC(C)CCC[CH](C)CCCC(C)=CCCC(C)=
    CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O)c2ccc
    cc2C1=O; C[C@H](CCCC(C)C)CCC/C(=C\CC/C(=
    C\CC/C(=C\CC/C(=C/CC/C(=C/CC1=CC(=O)c2cc
    ccc2C1=O)/C)/C)/C)/C)/C    		 2-[(2~{E},6~{E},10~{Z},14~{Z},18~{Z},23~{R})-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18-pentaenyl]naphthalene-1,4-dione
    18422 DLY
    CHEMBL319497
    DB03252
    ZINC000001532731    		 20 C6 H14 N2 O2 InChI=1S/C6H14N2O2/c7-4-2
    -1-3-5(8)6(9)10/h5H,1-4,7
    -8H2,(H,9,10)/t5-/m1/s1;
    KDXKERNSBIXSRK-RXMQYKEDSA-N    		 NCCCC[C@@H](N)C(O)=O; O=C(O)C(N)CCCCN; N
    CCCC[CH](N)C(O)=O; C(CCN)CC(C(=O)O)N; C(
    CCN)C[C@H](C(=O)O)N    		 D-LYSINE
    18423 DLZ
    ZINC000004096380    		 14 C13 H18 N4 O6 InChI=1S/C13H18N4O6/c1-5-
    6(2)17(3-7(19)10(21)8(20)
    4-18)11-9(14-5)12(22)16-1
    3(23)15-11/h7-8,10,18-21H
    ,3-4H2,1-2H3,(H,16,22,23)
    /t7-,8+,10-/m0/s1;
    SXDXRJZUAJBNFL-XKSSXDPKSA-N    		 O=C2N=C1N(C(=C(N=C1C(=O)N2)C)C)CC(O)C(O)
    C(O)CO; CC1=C(N(C2=NC(=O)NC(=O)C2=N1)C[C
    @@H]([C@@H]([C@@H](CO)O)O)O)C; CC1=C(C)N
    (C[CH](O)[CH](O)[CH](O)CO)C2=NC(=O)NC(=O
    )C2=N1; CC1=C(N(C2=NC(=O)NC(=O)C2=N1)CC(
    C(C(CO)O)O)O)C; CC1=C(C)N(C[C@H](O)[C@H]
    (O)[C@H](O)CO)C2=NC(=O)NC(=O)C2=N1    		 1-deoxy-1-(6,7-dimethyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl)-D-ribitol;
    6,7-dimethyl-8-(1'-D-ribityl) lumazine
    18424 DM0
    ZINC000005957583    		 0 C10 H22 N2 O2 InChI=1S/C10H22N2O2/c1-11
    (2)8-6-5-7-9(10(13)14)12(
    3)4/h9H,5-8H2,1-4H3,(H,13
    ,14)/t9-/m0/s1;
    HNWHSCYWLXEVJP-VIFPVBQESA-N    		 CN(C)CCCC[C@@H](C(=O)O)N(C)C; CN(C)CCCCC
    (C(=O)O)N(C)C; O=C(O)C(N(C)C)CCCCN(C)C;
    CN(C)CCCC[CH](N(C)C)C(O)=O; CN(C)CCCC[C@
    H](N(C)C)C(O)=O    		 N~2~,N~2~,N~6~,N~6~-tetramethyl-L-lysine
    18425 DM1
    CHEMBL178
    DB00694
    ZINC000003917708    		 9 C27 H29 N O10 InChI=1S/C27H29NO10/c1-10
    -22(30)14(28)7-17(37-10)3
    8-16-9-27(35,11(2)29)8-13
    -19(16)26(34)21-20(24(13)
    32)23(31)12-5-4-6-15(36-3
    )18(12)25(21)33/h4-6,10,1
    4,16-17,22,30,32,34-35H,7
    -9,28H2,1-3H3/t10-,14-,16
    -,17-,22+,27-/m0/s1;
    STQGQHZAVUOBTE-VGBVRHCVSA-N    		 O=C2c1c(O)c5c(c(O)c1C(=O)c3cccc(OC)c23)C
    C(O)(C(=O)C)CC5OC4OC(C(O)C(N)C4)C; CC1C(
    C(CC(O1)OC2CC(Cc3c2c(c4c(c3O)C(=O)c5cccc
    (c5C4=O)OC)O)(C(=O)C)O)N)O; COc1cccc2C(=
    O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](
    N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(
    C)=O; C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@
    H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C
    4=O)OC)O)(C(=O)C)O)N)O; COc1cccc2C(=O)c3
    c(O)c4C[C](O)(C[CH](O[CH]5C[CH](N)[CH](O
    )[CH](C)O5)c4c(O)c3C(=O)c12)C(C)=O    		 DAUNOMYCIN;
    DAUNORUBICIN
    18426 DM2
    CHEMBL53463
    DB00997
    ZINC000003918087    		 18 C27 H29 N O11 InChI=1S/C27H29NO11/c1-10
    -22(31)13(28)6-17(38-10)3
    9-15-8-27(36,16(30)9-29)7
    -12-19(15)26(35)21-20(24(
    12)33)23(32)11-4-3-5-14(3
    7-2)18(11)25(21)34/h3-5,1
    0,13,15,17,22,29,31,33,35
    -36H,6-9,28H2,1-2H3/t10-,
    13-,15-,17-,22+,27-/m0/s1;
    AOJJSUZBOXZQNB-TZSSRYMLSA-N    		 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[
    C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c
    3C(=O)c12)C(=O)CO; CC1C(C(CC(O1)OC2CC(Cc
    3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(
    =O)CO)O)N)O; O=C2c1c(O)c5c(c(O)c1C(=O)c3
    cccc(OC)c23)CC(O)(C(=O)CO)CC5OC4OC(C(O)C
    (N)C4)C; C[C@H]1[C@H]([C@H](C[C@@H](O1)O
    [C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5cccc(
    c5C4=O)OC)O)(C(=O)CO)O)N)O; COc1cccc2C(=
    O)c3c(O)c4C[C](O)(C[CH](O[CH]5C[CH](N)[C
    H](O)[CH](C)O5)c4c(O)c3C(=O)c12)C(=O)CO    		 DOXORUBICIN;
    ADRIAMYCIN
    18427 DM3
    ZINC000058661120    		 0 C27 H29 N O9 InChI=1S/C27H29NO9/c1-11-
    23(30)16(28)8-19(36-11)37
    -18-10-27(34,12(2)29)9-13
    -7-15-22(25(32)20(13)18)2
    6(33)21-14(24(15)31)5-4-6
    -17(21)35-3/h4-7,11,16,18
    -19,23,30,32,34H,8-10,28H
    2,1-3H3/t11-,16-,18-,19-,
    23+,27-/m0/s1;
    ZCLQMQOBRBUQOR-GRRPPOEGSA-N    		 COc1cccc2C(=O)c3cc4C[C](O)(C[CH](O[CH]5C
    [CH](N)[CH](O)[CH](C)O5)c4c(O)c3C(=O)c12
    )C(C)=O; CC1C(C(CC(O1)OC2CC(Cc3c2c(c4c(c
    3)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)C)O)N)O;
    COc1cccc2C(=O)c3cc4C[C@](O)(C[C@H](O[C@
    H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C
    (=O)c12)C(C)=O; C[C@H]1[C@H]([C@H](C[C@@
    H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3)C(=O)c
    5cccc(c5C4=O)OC)O)(C(=O)C)O)N)O; O=C2c1c
    c5c(c(O)c1C(=O)c3c2cccc3OC)C(OC4OC(C(O)C
    (N)C4)C)CC(O)(C(=O)C)C5    		 6-DEOXYDAUNOMYCIN
    18428 DM4
    ZINC000058632428    		 0 C26 H27 N O10 InChI=1S/C26H27NO10/c1-10
    -22(31)14(27)6-18(36-10)3
    7-16-8-26(35,17(30)9-28)7
    -11-5-13-21(24(33)19(11)1
    6)25(34)20-12(23(13)32)3-
    2-4-15(20)29/h2-5,10,14,1
    6,18,22,28-29,31,33,35H,6
    -9,27H2,1H3/t10-,14-,16-,
    18-,22+,26-/m0/s1;
    ROILTUODAPUWLG-NRFWZUBKSA-N    		 C[CH]1O[CH](C[CH](N)[CH]1O)O[CH]2C[C](O)
    (Cc3cc4C(=O)c5cccc(O)c5C(=O)c4c(O)c23)C(
    =O)CO; C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C
    @H]2C[C@@](Cc3c2c(c4c(c3)C(=O)c5cccc(c5C
    4=O)O)O)(C(=O)CO)O)N)O; CC1C(C(CC(O1)OC2
    CC(Cc3c2c(c4c(c3)C(=O)c5cccc(c5C4=O)O)O)
    (C(=O)CO)O)N)O; C[C@@H]1O[C@H](C[C@H](N)
    [C@@H]1O)O[C@H]2C[C@@](O)(Cc3cc4C(=O)c5c
    ccc(O)c5C(=O)c4c(O)c23)C(=O)CO; O=C2c1cc
    5c(c(O)c1C(=O)c3c2cccc3O)C(OC4OC(C(O)C(N
    )C4)C)CC(O)(C(=O)CO)C5    		 1-O-DEMETHYL-6-DEOXYDOXORUBICIN
    18429 DM5
    CHEMBL1117
    DB01177
    ZINC000003920266    		 5 C26 H27 N O9 InChI=1S/C26H27NO9/c1-10-
    21(29)15(27)7-17(35-10)36
    -16-9-26(34,11(2)28)8-14-
    18(16)25(33)20-19(24(14)3
    2)22(30)12-5-3-4-6-13(12)
    23(20)31/h3-6,10,15-17,21
    ,29,32-34H,7-9,27H2,1-2H3
    /t10-,15-,16-,17-,21+,26-
    /m0/s1;
    XDXDZDZNSLXDNA-TZNDIEGXSA-N    		 CC1C(C(CC(O1)OC2CC(Cc3c2c(c4c(c3O)C(=O)c
    5ccccc5C4=O)O)(C(=O)C)O)N)O; C[C@H]1[C@H
    ]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(
    c4c(c3O)C(=O)c5ccccc5C4=O)O)(C(=O)C)O)N)
    O; C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@
    H]2C[C@@](O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)
    c4c(O)c23)C(C)=O; O=C2c1c(O)c5c(c(O)c1C(
    =O)c3ccccc23)CC(O)(C(=O)C)CC5OC4OC(C(O)C
    (N)C4)C; C[CH]1O[CH](C[CH](N)[CH]1O)O[CH
    ]2C[C](O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c
    (O)c23)C(C)=O    		 IDARUBICIN;
    4-DEMETHOXY-DAUNORUBICIN
    18430 DM6 0 C27 H30 N O11 InChI=1S/C27H29NO11/c1-10
    -22(31)13(28)6-17(38-10)3
    9-15-8-27(36,16(30)9-29)7
    -12-19(15)26(35)21-20(24(
    12)33)23(32)11-4-3-5-14(3
    7-2)18(11)25(21)34/h3-5,1
    0,13,15,17,22,29,31,33,35
    -36H,6-9,28H2,1-2H3/p+1/t
    10-,13-,15-,17-,22-,27-/m
    0/s1;
    AOJJSUZBOXZQNB-VTZDEGQISA-O    		 O=C2c1c(O)c5c(c(O)c1C(=O)c3cccc(OC)c23)C
    C(O)(C(=O)CO)CC5OC4OC(C(O)C(C4)[NH3+])C;
    CC1C(C(CC(O1)OC2CC(Cc3c2c(c4c(c3O)C(=O)
    c5cccc(c5C4=O)OC)O)(C(=O)CO)O)[NH3+])O;
    COc1cccc2C(=O)c3c(O)c4C[C](O)(C[CH](O[CH
    ]5C[CH]([NH3+])[CH](O)[CH](C)O5)c4c(O)c3
    C(=O)c12)C(=O)CO; C[C@H]1[C@@H]([C@H](C[
    C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(
    =O)c5cccc(c5C4=O)OC)O)(C(=O)CO)O)[NH3+])
    O; COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H]
    (O[C@H]5C[C@H]([NH3+])[C@@H](O)[C@H](C)O
    5)c4c(O)c3C(=O)c12)C(=O)CO    		 4'-EPIDOXORUBICIN;
    4'-EPIADRIAMYCIN
    18431 DM7 0 C27 H29 I N O10 InChI=1S/C27H28INO10/c1-1
    0-22(28)13(29)6-17(38-10)
    39-15-8-27(36,16(31)9-30)
    7-12-19(15)26(35)21-20(24
    (12)33)23(32)11-4-3-5-14(
    37-2)18(11)25(21)34/h3-5,
    10,13,15,17,22,30,33,35-3
    6H,6-9,29H2,1-2H3/p+1/t10
    -,13-,15-,17-,22+,27-/m0/
    s1;
    PDQGEKGUTOTUNV-TZSSRYMLSA-O    		 CC1C(C(CC(O1)OC2CC(Cc3c2c(c4c(c3O)C(=O)c
    5cccc(c5C4=O)OC)O)(C(=O)CO)O)[NH3+])I; O
    =C2c1c(O)c5c(c(O)c1C(=O)c3cccc(OC)c23)CC
    (O)(C(=O)CO)CC5OC4OC(C(I)C(C4)[NH3+])C;
    COc1cccc2C(=O)c3c(O)c4C[C](O)(C[CH](O[CH
    ]5C[CH]([NH3+])[CH](I)[CH](C)O5)c4c(O)c3
    C(=O)c12)C(=O)CO; C[C@H]1[C@H]([C@H](C[C
    @@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=
    O)c5cccc(c5C4=O)OC)O)(C(=O)CO)O)[NH3+])I
    ; COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](
    O[C@H]5C[C@H]([NH3+])[C@H](I)[C@H](C)O5)
    c4c(O)c3C(=O)c12)C(=O)CO    		 4'-DEOXY-4'-IODODOXORUBICIN;
    4'-DEOXY-4'-IODOADRIAMYCIN
    18432 DM8
    ZINC000058661191    		 0 C27 H28 Br N O10 InChI=1S/C27H28BrNO10/c1-
    9-21(31)20(29)19(28)26(38
    -9)39-14-8-27(36,10(2)30)
    7-12-16(14)25(35)18-17(23
    (12)33)22(32)11-5-4-6-13(
    37-3)15(11)24(18)34/h4-6,
    9,14,19-21,26,31,33,35-36
    H,7-8,29H2,1-3H3/t9-,14-,
    19+,20-,21-,26-,27-/m0/s1;
    RNTSDANIDLGPLQ-VQBVCDDFSA-N    		 COc1cccc2C(=O)c3c(O)c4C[C](O)(C[CH](O[CH
    ]5O[CH](C)[CH](O)[CH](N)[CH]5Br)c4c(O)c3
    C(=O)c12)C(C)=O; O=C2c1c(O)c5c(c(O)c1C(=
    O)c3cccc(OC)c23)CC(O)(C(=O)C)CC5OC4OC(C(
    O)C(N)C4Br)C; C[C@H]1[C@@H]([C@H]([C@H](
    [C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C
    (=O)c5cccc(c5C4=O)OC)O)(C(=O)C)O)Br)N)O;
    COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O
    [C@@H]5O[C@@H](C)[C@H](O)[C@@H](N)[C@H]5
    Br)c4c(O)c3C(=O)c12)C(C)=O; CC1C(C(C(C(O
    1)OC2CC(Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=
    O)OC)O)(C(=O)C)O)Br)N)O    		 2'-BROMO-4'-EPIDAUNORUBICIN;
    WP401;
    DAUNOMYCIN DERIVATIVE;
    DAUNORUBICIN DERIVATIVE
    18433 DM9
    ZINC000058649889    		 0 C31 H39 N O12 InChI=1S/C31H39NO12/c1-14
    -26(35)18(32(13-33)8-9-41
    -3)10-21(43-14)44-20-12-3
    1(40,15(2)34)11-17-23(20)
    30(39)25-24(28(17)37)27(3
    6)16-6-5-7-19(42-4)22(16)
    29(25)38/h5-7,14,18,20-21
    ,26,33,35-40H,8-13H2,1-4H
    3/t14-,18-,20-,21-,26+,31
    -/m0/s1;
    IURHBLXSEHXXFF-XGGCRALDSA-N    		 COCCN(CO)[C@H]1C[C@@H](O[C@@H](C)[C@H]1O
    )O[C@H]2C[C@@](O)(Cc3c(O)c4c(O)c5cccc(OC
    )c5c(O)c4c(O)c23)C(C)=O; COCCN(CO)[CH]1C
    [CH](O[CH](C)[CH]1O)O[CH]2C[C](O)(Cc3c(O
    )c4c(O)c5cccc(OC)c5c(O)c4c(O)c23)C(C)=O;
    C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[
    C@@](Cc3c2c(c4c(c3O)c(c5cccc(c5c4O)OC)O)
    O)(C(=O)C)O)[N@@](CCOC)CO)O; CC1C(C(CC(O
    1)OC2CC(Cc3c2c(c4c(c3O)c(c5cccc(c5c4O)OC
    )O)O)(C(=O)C)O)N(CCOC)CO)O; O=C(C)C5(O)C
    C(OC1OC(C(O)C(N(CCOC)CO)C1)C)c4c(O)c3c(O
    )c2c(OC)cccc2c(O)c3c(O)c4C5    		 N-HYDROXYMETHYL-N-(2-METHOXYETHYL)-DAUNOMYCIN
    18434 DMA
    CHEMBL343480
    DB01785
    ZINC000008215740    		 107 C5 H12 O7 P2 InChI=1S/C5H12O7P2/c1-5(2
    )3-4-11-14(9,10)12-13(6,7
    )8/h3H,4H2,1-2H3,(H,9,10)
    (H2,6,7,8);
    CBIDRCWHNCKSTO-UHFFFAOYSA-N    		 CC(=CCOP(=O)(O)OP(=O)(O)O)C; O=P(OP(=O)(
    OC/C=C(/C)C)O)(O)O; CC(=CCO[P@@](=O)(O)O
    P(=O)(O)O)C; CC(C)=CCO[P@](O)(=O)O[P](O)
    (O)=O; CC(C)=CCO[P](O)(=O)O[P](O)(O)=O    		 DIMETHYLALLYL DIPHOSPHATE
    18435 DMB
    DB07667
    ZINC000005067020    		 2 C15 H14 N2 O3 InChI=1S/C15H14N2O3/c1-9-
    7-11(8-10(2)14(9)18)16-17
    -13-6-4-3-5-12(13)15(19)2
    0/h3-8,18H,1-2H3,(H,19,20
    )/b17-16+;
    ZMDQWZFZPGJFPM-WUKNDPDISA-N    		 Cc1cc(cc(c1O)C)N=Nc2ccccc2C(=O)O; O=C(O)
    c2ccccc2/N=N/c1cc(c(O)c(c1)C)C; Cc1cc(cc
    (C)c1O)N=Nc2ccccc2C(O)=O    		 2-((3',5'-DIMETHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID
    18436 DMC
    DB07668    		 1 C14 H19 N O3 InChI=1S/C14H19NO3/c1-4-1
    5(5-2)12-7-6-11(13(16)9-1
    2)8-10(3)14(17)18/h6-9,16
    H,4-5H2,1-3H3,(H,17,18)/b
    10-8+;
    JAEWDFYDSACHDN-CSKARUKUSA-N    		 CCN(CC)c1ccc(C=C(C)C(O)=O)c(O)c1; CCN(CC
    )c1ccc(/C=C(C)/C(O)=O)c(O)c1; CCN(CC)c1c
    cc(c(c1)O)\C=C(/C)\C(=O)O; O=C(O)/C(=C/c
    1ccc(cc1O)N(CC)CC)C; CCN(CC)c1ccc(c(c1)O
    )C=C(C)C(=O)O    		 3-(4-DIETHYLAMINO-2-HYDROXY-PHENYL)-2-METHYL-PROPIONIC ACID;
    PARA-DIETHYLAMINO-O-HYDROXY-ALPHA-METHYL CINNAMIC ACID
    18437 DMD
    CHEMBL351132
    DB02591
    ZINC000000388593    		 10 C9 H10 N2 InChI=1S/C9H10N2/c1-6-3-8
    -9(4-7(6)2)11-5-10-8/h3-5
    H,1-2H3,(H,10,11);
    LJUQGASMPRMWIW-UHFFFAOYSA-N    		 n2c1cc(c(cc1nc2)C)C; Cc1cc2[nH]cnc2cc1C;
    Cc1cc2c(cc1C)nc[nH]2    		 5,6-DIMETHYLBENZIMIDAZOLE
    18438 DME
    CHEMBL1190
    DB01245
    ZINC000001532339    		 11 C16 H38 N2 InChI=1S/C16H38N2/c1-17(2
    ,3)15-13-11-9-7-8-10-12-1
    4-16-18(4,5)6/h7-16H2,1-6
    H3/q+2;
    MTCUAOILFDZKCO-UHFFFAOYSA-N    		 C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C; C(CCCC
    [N+](C)(C)C)CCCCC[N+](C)(C)C    		 DECAMETHONIUM ION
    18439 DMF
    CHEMBL268291
    DB01844
    ZINC000000901648    		 8 C3 H7 N O InChI=1S/C3H7NO/c1-4(2)3-
    5/h3H,1-2H3;
    ZMXDDKWLCZADIW-UHFFFAOYSA-N    		 CN(C)C=O; O=CN(C)C DIMETHYLFORMAMIDE
    18440 DMG
    CHEMBL1232274
    DB02083
    ZINC000000895466    		 5 C4 H9 N O2 InChI=1S/C4H9NO2/c1-5(2)3
    -4(6)7/h3H2,1-2H3,(H,6,7);
    FFDGPVCHZBVARC-UHFFFAOYSA-N    		 O=C(O)CN(C)C; CN(C)CC(=O)O; CN(C)CC(O)=O N,N-DIMETHYLGLYCINE;
    DIMETHYLGLYCINE
    18441 DMH
    ZINC000008203399    		 0 C6 H12 N2 O3 InChI=1S/C6H12N2O3/c1-8(2
    )5(9)3-4(7)6(10)11/h4H,3,
    7H2,1-2H3,(H,10,11)/t4-/m
    0/s1;
    AHEBZPSPUGRPFZ-BYPYZUCNSA-N    		 CN(C)C(=O)CC(C(=O)O)N; O=C(N(C)C)CC(N)C(
    =O)O; CN(C)C(=O)C[C@H](N)C(O)=O; CN(C)C(
    =O)C[C@@H](C(=O)O)N; CN(C)C(=O)C[CH](N)C
    (O)=O    		 N4,N4-DIMETHYL-ASPARAGINE
    18442 DMI
    DB03789    		 0 C5 H9 N2 InChI=1S/C5H8N2/c1-5-6-3-
    4-7(5)2/h3-4H,1-2H3/p+1;
    GIWQSPITLQVMSG-UHFFFAOYSA-O    		 Cn1cc[nH+]c1C; c1c[nH+]c(n1C)C; Cc1[nH+]
    ccn1C    		 2,3-DIMETHYLIMIDAZOLIUM ION
    18443 DMJ
    CHEMBL84844
    DB03955
    ZINC000003995890    		 17 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-KVTDHHQDSA-N    		 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    		 1-DEOXYMANNOJIRIMYCIN
    18444 DMK
    ZINC000006762070    		 0 C6 H11 N O4 InChI=1S/C6H11NO4/c1-6(2,
    5(10)11)3(7)4(8)9/h3H,7H2
    ,1-2H3,(H,8,9)(H,10,11)/t
    3-/m1/s1;
    NWZACHOBRMGGPL-GSVOUGTGSA-N    		 CC(C)(C(C(=O)O)N)C(=O)O; NC(C(C(O)=O)(C)
    C)C(=O)O; CC(C)([C@@H](C(=O)O)N)C(=O)O;
    CC(C)([CH](N)C(O)=O)C(O)=O; CC(C)([C@H](
    N)C(O)=O)C(O)=O    		 3,3-DIMETHYL ASPARTIC ACID
    18445 DML 0 C2 H6 InChI=1/2CH4/h2*1H4;
    CREMABGTGYGIQB-UHFFFAOYAL    		 [CH3].[CH3] TERMINAL DIMETHYL
    18446 DMM
    ZINC000049757291    		 0 C32 H37 N O13 InChI=1S/C32H37NO13/c1-14
    -27(36)17(33-7-8-44-22(12
    -33)43-3)9-21(45-14)46-19
    -11-32(41,20(35)13-34)10-
    16-24(19)31(40)26-25(29(1
    6)38)28(37)15-5-4-6-18(42
    -2)23(15)30(26)39/h4-6,14
    ,17,19,21-22,27,34,36,38,
    40-41H,7-13H2,1-3H3/t14-,
    17-,19-,21-,22-,27+,32-/m
    0/s1;
    CTMCWCONSULRHO-UHQPFXKFSA-N    		 CO[C@@H]1CN(CCO1)[C@H]2C[C@@H](O[C@@H](C
    )[C@H]2O)O[C@H]3C[C@@](O)(Cc4c(O)c5C(=O)
    c6cccc(OC)c6C(=O)c5c(O)c34)C(=O)CO; O=C2
    c1c(O)c6c(c(O)c1C(=O)c3cccc(OC)c23)CC(O)
    (C(=O)CO)CC6OC5OC(C)C(O)C(N4CCOC(OC)C4)C
    5; CO[CH]1CN(CCO1)[CH]2C[CH](O[CH](C)[CH
    ]2O)O[CH]3C[C](O)(Cc4c(O)c5C(=O)c6cccc(O
    C)c6C(=O)c5c(O)c34)C(=O)CO; C[C@H]1[C@H]
    ([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c
    4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)CO)
    O)[N@]6CCO[C@@H](C6)OC)O; CC1C(C(CC(O1)O
    C2CC(Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)O
    C)O)(C(=O)CO)O)N6CCOC(C6)OC)O    		 3'-DESAMINO-3'-(2-METHOXY-4-MORPHOLINYL)-DOXORUBICIN
    18447 DMN
    CHEMBL120433    		 0 C2 H7 N InChI=1S/C2H7N/c1-3-2/h3H
    ,1-2H3;
    ROSDSFDQCJNGOL-UHFFFAOYSA-N    		 CNC; N(C)C DIMETHYLAMINE
    18448 DMO
    CHEMBL222838
    DB03856
    ZINC000052971887    		 8 C6 H12 F2 N2 O2 InChI=1S/C6H12F2N2O2/c7-4
    (8)6(10,5(11)12)2-1-3-9/h
    4H,1-3,9-10H2,(H,11,12)/t
    6-/m1/s1;
    VLCYCQAOQCDTCN-ZCFIWIBFSA-N    		 FC(F)C(N)(C(=O)O)CCCN; NCCC[C](N)(C(F)F)
    C(O)=O; NCCC[C@@](N)(C(F)F)C(O)=O; C(CC(
    C(F)F)(C(=O)O)N)CN    		 ALPHA-DIFLUOROMETHYLORNITHINE
    18449 DMP
    CHEMBL21145
    ZINC000003833858    		 14 C35 H38 N2 O5 InChI=1S/C35H38N2O5/c38-2
    3-29-15-11-27(12-16-29)21
    -36-31(19-25-7-3-1-4-8-25
    )33(40)34(41)32(20-26-9-5
    -2-6-10-26)37(35(36)42)22
    -28-13-17-30(24-39)18-14-
    28/h1-18,31-34,38-41H,19-
    24H2/t31-,32-,33+,34+/m1/
    s1;
    XCVGQMUMMDXKCY-WZJLIZBTSA-N    		 c1ccc(cc1)CC2C(C(C(N(C(=O)N2Cc3ccc(cc3)C
    O)Cc4ccc(cc4)CO)Cc5ccccc5)O)O; O=C1N(C(C
    (O)C(O)C(N1Cc2ccc(cc2)CO)Cc3ccccc3)Cc4cc
    ccc4)Cc5ccc(cc5)CO; c1ccc(cc1)C[C@@H]2[C
    @@H]([C@H]([C@H](N(C(=O)N2Cc3ccc(cc3)CO)
    Cc4ccc(cc4)CO)Cc5ccccc5)O)O; OCc1ccc(CN2
    [C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](
    Cc4ccccc4)N(Cc5ccc(CO)cc5)C2=O)cc1; OCc1
    ccc(CN2[CH](Cc3ccccc3)[CH](O)[CH](O)[CH]
    (Cc4ccccc4)N(Cc5ccc(CO)cc5)C2=O)cc1    		 [4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-[1,3-BIS([4-HYDROXYMETHYL-PHENYL]METHYL)-4,7-BIS(PHEN YLMETHYL)]-2H-1,3-DIAZEPINONE;
    DMP323(INHIBITOR OF DUPONT MERCK)
    18450 DMQ
    CHEMBL223824
    DB02102
    ZINC000003831996    		 6 C33 H36 N4 O3 InChI=1S/C33H36N4O3/c34-2
    7-15-7-13-25(17-27)21-36-
    29(19-23-9-3-1-4-10-23)31
    (38)32(39)30(20-24-11-5-2
    -6-12-24)37(33(36)40)22-2
    6-14-8-16-28(35)18-26/h1-
    18,29-32,38-39H,19-22,34-
    35H2/t29-,30-,31+,32+/m1/
    s1;
    KYRSNWPSSXSNEP-ZRTHHSRSSA-N    		 O=C1N(C(C(O)C(O)C(N1Cc2cccc(N)c2)Cc3cccc
    c3)Cc4ccccc4)Cc5cccc(N)c5; c1ccc(cc1)CC2
    C(C(C(N(C(=O)N2Cc3cccc(c3)N)Cc4cccc(c4)N
    )Cc5ccccc5)O)O; Nc1cccc(CN2[CH](Cc3ccccc
    3)[CH](O)[CH](O)[CH](Cc4ccccc4)N(Cc5cccc
    (N)c5)C2=O)c1; Nc1cccc(CN2[C@H](Cc3ccccc
    3)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc
    5cccc(N)c5)C2=O)c1; c1ccc(cc1)C[C@@H]2[C
    @@H]([C@H]([C@H](N(C(=O)N2Cc3cccc(c3)N)C
    c4cccc(c4)N)Cc5ccccc5)O)O    		 [4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-1,3-BIS([(3-AMINO)PHENYL]METHYL)-4,7-BIS(PHENYLMETHYL)-2H-1,3-DIAZEPINONE;
    DMP450(INHIBITOR OF DUPONT MERCK)
    18451 DMR 0 C4 H6 O5 InChI=1S/C4H6O5/c5-2(4(8)
    9)1-3(6)7/h2,5H,1H2,(H,6,
    7)(H,8,9)/t2-/m1/s1;
    BJEPYKJPYRNKOW-UWTATZPHSA-N    		 O[CH](CC(O)=O)C(O)=O; O[C@H](CC(O)=O)C(O
    )=O; C(C(C(=O)O)O)C(=O)O; C([C@H](C(=O)O
    )O)C(=O)O; O=C(O)C(O)CC(=O)O    		 2-HYDROXY-SUCCINIC ACID;
    D-Malate
    18452 DMS
    CHEMBL504
    DB01093
    ZINC000005224188    		 59 C2 H6 O S InChI=1S/C2H6OS/c1-4(2)3/
    h1-2H3;
    IAZDPXIOMUYVGZ-UHFFFAOYSA-N    		 C[S](C)=O; sulfinyldimethane; CS(=O)C DIMETHYL SULFOXIDE
    18453 DMT
    ZINC000006760854    		 0 C11 H21 N O3 InChI=1S/C11H21NO3/c1-5-6
    -7-11(2,3)9(13)8(12-4)10(
    14)15/h5-6,8-9,12-13H,7H2
    ,1-4H3,(H,14,15)/b6-5+/t8
    -,9-/m0/s1;
    NPTONCQMXQFBMD-MUNZNRDXSA-N    		 C\C=C\CC(C)(C)[C@H]([C@@H](C(=O)O)NC)O;
    CC=CCC(C)(C)C(C(C(=O)O)NC)O; CN[C@@H]([C
    @H](O)C(C)(C)C\C=C\C)C(O)=O; CN[CH]([CH]
    (O)C(C)(C)CC=CC)C(O)=O; O=C(O)C(NC)C(O)C
    (C/C=C/C)(C)C    		 3-HYDROXY-4,4-DIMETHYL-2-(METHYLAMINO)-6-OCTENOIC ACID
    18454 DMU
    ZINC000085482724    		 908 C22 H42 O11 InChI=1S/C22H42O11/c1-2-3
    -4-5-6-7-8-9-10-30-21-19(
    29)17(27)20(14(12-24)32-2
    1)33-22-18(28)16(26)15(25
    )13(11-23)31-22/h13-29H,2
    -12H2,1H3/t13-,14-,15-,16
    +,17-,18-,19-,20-,21-,22-
    /m1/s1;
    WOQQAWHSKSSAGF-WXFJLFHKSA-N    		 CCCCCCCCCCO[CH]1O[CH](CO)[CH](O[CH]2O[CH
    ](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O;
    O(CCCCCCCCCC)C2OC(C(OC1OC(CO)C(O)C(O)C1
    O)C(O)C2O)CO; CCCCCCCCCCO[C@H]1[C@@H]([C
    @H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C
    @H]([C@@H]([C@H](O2)CO)O)O)O)O)O; CCCCCC
    CCCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)
    O)O)O)O; CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@
    @H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C
    @H]2O)[C@H](O)[C@H]1O    		 DECYL-BETA-D-MALTOPYRANOSIDE;
    DECYLMALTOSIDE
    18455 DMV
    DB03675    		 4 C6 H12 O4 InChI=1S/C6H12O4/c1-3-6(2
    ,10)4(7)5(8)9/h4,7,10H,3H
    2,1-2H3,(H,8,9)/t4-,6+/m0
    /s1;
    PDGXJDXVGMHUIR-UJURSFKZSA-N    		 CCC(C)(C(C(=O)O)O)O; CC[C@@](C)(O)[C@@H]
    (O)C(O)=O; CC[C@](C)([C@H](C(=O)O)O)O; C
    C[C](C)(O)[CH](O)C(O)=O; O=C(O)C(O)C(O)(
    C)CC    		 2,3-DIHYDROXY-VALERIANIC ACID
    18456 DMW
    CHEMBL354201
    DB07669
    ZINC000003063275    		 2 C12 H10 O2 InChI=1S/C12H10O2/c1-7-8(
    2)12(14)10-6-4-3-5-9(10)1
    1(7)13/h3-6H,1-2H3;
    LGFDNUSAWCHVJN-UHFFFAOYSA-N    		 CC1=C(C)C(=O)c2ccccc2C1=O; O=C2c1c(cccc1
    )C(=O)C(=C2C)C; CC1=C(C(=O)c2ccccc2C1=O)
    C    		 2,3-DIMETHYL-1,4-NAPHTHOQUINONE
    18457 DMX 11 C12 H19 N O3 S InChI=1S/C12H19NO3S/c1-13
    (2,9-6-10-17(14,15)16)11-
    12-7-4-3-5-8-12/h3-5,7-8H
    ,6,9-11H2,1-2H3;
    MEJASPJNLSQOAG-UHFFFAOYSA-N    		 C[N+](C)(CCCS(=O)(=O)[O-])Cc1ccccc1; [O-
    ]S(=O)(=O)CCC[N+](C)(Cc1ccccc1)C; C[N+](
    C)(CCC[S]([O-])(=O)=O)Cc1ccccc1    		 3-[BENZYL(DIMETHYL)AMMONIO]PROPANE-1-SULFONATE
    18458 DMY
    CHEMBL11252
    ZINC000003872327    		 0 C22 H27 N9 O4 InChI=1S/C22H27N9O4/c1-29
    -9-13(26-12-32)6-17(29)21
    (34)28-15-8-18(31(3)11-15
    )22(35)27-14-7-16(30(2)10
    -14)20(33)25-5-4-19(23)24
    /h6-12H,4-5H2,1-3H3,(H3,2
    3,24)(H,25,33)(H,26,32)(H
    ,27,35)(H,28,34);
    UPBAOYRENQEPJO-UHFFFAOYSA-N    		 Cn1cc(cc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(
    c3)C)C(=O)NCCC(=N)N)NC=O; Cn1cc(NC=O)cc1
    C(=O)Nc2cn(C)c(c2)C(=O)Nc3cn(C)c(c3)C(=O
    )NCCC(N)=N; O=C(Nc1cc(C(=O)NCCC(=[N@H])N
    )n(c1)C)c3cc(NC(=O)c2cc(NC=O)cn2C)cn3C    		 DISTAMYCIN A;
    DISTAMYCIN;
    STALLIMYCIN
    18459 DMZ
    CHEMBL332958
    DB07670    		 1 C17 H17 N3 O2 S InChI=1S/C17H17N3O2S/c1-1
    4-8-10-16(11-9-14)23(21,2
    2)19(2)17-12-13-18-20(17)
    15-6-4-3-5-7-15/h3-13H,1-
    2H3;
    KRHPBWNETCEFGS-UHFFFAOYSA-N    		 Cc1ccc(cc1)S(=O)(=O)[N@](C)c2ccnn2c3cccc
    c3; Cc1ccc(cc1)S(=O)(=O)N(C)c2ccnn2c3ccc
    cc3; CN(c1ccnn1c2ccccc2)[S](=O)(=O)c3ccc
    (C)cc3; O=S(=O)(c1ccc(cc1)C)N(c3ccnn3c2c
    cccc2)C    		 4-METHYL-N-METHYL-N-(2-PHENYL-2H-PYRAZOL-3-YL)BENZENESULFONAMIDE;
    DIMETHYLSULFAPHENAZOLE
    18460 DN
    ZINC000005848245    		 0 C5 H11 O6 P InChI=1S/C5H11O6P/c6-4-1-
    2-10-5(4)3-11-12(7,8)9/h4
    -6H,1-3H2,(H2,7,8,9)/t4-,
    5+/m0/s1;
    BVOBPNSQIRMLCA-CRCLSJGQSA-N    		 O=P(OCC1OCCC1O)(O)O; C1CO[C@@H]([C@H]1O)
    COP(=O)(O)O; O[C@H]1CCO[C@@H]1CO[P](O)(O
    )=O; C1COC(C1O)COP(=O)(O)O; O[CH]1CCO[CH
    ]1CO[P](O)(O)=O    		 UNKNOWN 2'-DEOXYNUCLEOTIDE
    18461 DN0
    CHEMBL571546
    DB06137
    ZINC000043152787    		 4 C26 H29 N3 O3 InChI=1S/C26H29N3O3/c30-2
    6(28-19-21-4-2-1-3-5-21)1
    8-24-9-6-23(20-27-24)22-7
    -10-25(11-8-22)32-17-14-2
    9-12-15-31-16-13-29/h1-11
    ,20H,12-19H2,(H,28,30);
    HUNGUWOZPQBXGX-UHFFFAOYSA-N    		 c1ccc(cc1)CNC(=O)Cc2ccc(cn2)c3ccc(cc3)OC
    CN4CCOCC4; O=C(Cc1ccc(cn1)c2ccc(OCCN3CCO
    CC3)cc2)NCc4ccccc4    		 2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyridin-2-yl]-~{N}-(phenylmethyl)ethanamide
    18462 DN1
    ZINC000058633473    		 2 C26 H31 F2 N3 O7 S InChI=1S/C26H31F2N3O7S/c1
    -13(2)9-18(22(33)29-17(10
    -19(27)28)20(32)23(34)35)
    30-25(38)26(11-14-5-3-4-6
    -16(14)31-26)12-15-7-8-39
    -21(15)24(36)37/h3-8,13,1
    7-20,31-32H,9-12H2,1-2H3,
    (H,29,33)(H,30,38)(H,34,3
    5)(H,36,37)/t17-,18-,20-,
    26+/m1/s1;
    BEFPIHVRQQQFFB-DUFVWYDBSA-N    		 CC(C)CC(C(=O)N[C@H](CC(F)F)[C@H](C(=O)O)
    O)NC(=O)[C@]1(Cc2ccccc2N1)Cc3ccsc3C(=O)O
    ; CC(C)C[CH](NC(=O)[C]1(Cc2ccccc2N1)Cc3c
    csc3C(O)=O)C(=O)N[CH](CC(F)F)[CH](O)C(O)
    =O; CC(C)C[C@@H](NC(=O)[C@]1(Cc2ccccc2N1
    )Cc3ccsc3C(O)=O)C(=O)N[C@H](CC(F)F)[C@@H
    ](O)C(O)=O; CC(C)CC(C(=O)NC(CC(F)F)C(C(=
    O)O)O)NC(=O)C1(Cc2ccccc2N1)Cc3ccsc3C(=O)
    O; O=C(O)C(O)C(NC(=O)C(NC(=O)C2(Nc1ccccc
    1C2)Cc3c(scc3)C(=O)O)CC(C)C)CC(F)F    		 3-({(2S)-2-[({(1R)-1-[({(1R)-1-[(R)-CARBOXY(HYDROXY)METHYL]-3,3-DIFLUOROPROPYL}AMINO)CARBONYL]-3-METHYLBUTYL}AMINO)CARB ONYL]-2,3-DIHYDRO-1H-INDOL-2-YL}METHYL)THIOPHENE-2-CARBOXYLIC ACID;
    PEPTIDOMIMETIC INHIBITOR
    18463 DN2
    ZINC000058661206    		 1 C26 H31 F2 N3 O7 S InChI=1S/C26H31F2N3O7S/c1
    -13(2)9-18(22(33)29-17(10
    -19(27)28)20(32)23(34)35)
    30-25(38)26(11-14-5-3-4-6
    -16(14)31-26)12-15-7-8-39
    -21(15)24(36)37/h3-8,13,1
    7-20,31-32H,9-12H2,1-2H3,
    (H,29,33)(H,30,38)(H,34,3
    5)(H,36,37)/t17-,18-,20+,
    26-/m0/s1;
    BEFPIHVRQQQFFB-QUPVEMFASA-N    		 CC(C)C[CH](NC(=O)[C]1(Cc2ccccc2N1)Cc3ccs
    c3C(O)=O)C(=O)N[CH](CC(F)F)[CH](O)C(O)=O
    ; CC(C)C[C@@H](C(=O)N[C@@H](CC(F)F)[C@H]
    (C(=O)O)O)NC(=O)[C@]1(Cc2ccccc2N1)Cc3ccs
    c3C(=O)O; CC(C)C[C@H](NC(=O)[C@]1(Cc2ccc
    cc2N1)Cc3ccsc3C(O)=O)C(=O)N[C@@H](CC(F)F
    )[C@@H](O)C(O)=O; CC(C)CC(C(=O)NC(CC(F)F
    )C(C(=O)O)O)NC(=O)C1(Cc2ccccc2N1)Cc3ccsc
    3C(=O)O; O=C(O)C(O)C(NC(=O)C(NC(=O)C2(Nc
    1ccccc1C2)Cc3c(scc3)C(=O)O)CC(C)C)CC(F)F    		 3-({(2S)-2-[({(1S)-1-[({(1S)-1-[(R)-CARBOXY(HYDROXY)METHYL]-3,3-DIFLUOROPROPYL}AMINO)CARBONYL]-3-METHYLBUTYL}AMINO)CARBONYL]-2,3-DIHYDRO-1H-INDOL-2-YL}METHYL)THIOPHENE-2-CARBOXYLIC ACID;
    PEPTIDOMIMETIC INHIBITOR
    18464 DN3
    CHEMBL2031553    		 4 C17 H18 N6 O InChI=1S/C17H18N6O/c1-23(
    2)11-12-5-3-7-14(9-12)17(
    24)18-15-8-4-6-13(10-15)1
    6-19-21-22-20-16/h3-10H,1
    1H2,1-2H3,(H,18,24)(H,19,
    20,21,22);
    YNFKRUNLXWQDEZ-UHFFFAOYSA-N    		 CN(C)Cc1cccc(c1)C(=O)Nc2cccc(c2)c3[nH]nn
    n3; O=C(c1cccc(c1)CN(C)C)Nc2cccc(c2)c3nn
    nn3    		 3-[(dimethylamino)methyl]-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide
    18465 DN4
    CHEMBL4757537    		 7 C21 H27 N6 O18 P3 InChI=1S/C21H27N6O18P3/c2
    2-17-12-18(24-7-23-17)27(
    8-25-12)20-16(44-46(33,34
    )35)14(29)11(43-20)6-41-4
    8(38,39)45-47(36,37)40-5-
    10-13(28)15(30)19(42-10)2
    6-3-1-2-9(4-26)21(31)32/h
    1-4,7-8,10-11,13-16,19-20
    ,28-30H,5-6H2,(H6-,22,23,
    24,31,32,33,34,35,36,37,3
    8,39)/t10-,11-,13-,14-,15
    -,16-,19-,20-/m1/s1;
    QOTXBMGJKFVZRD-HISDBWNOSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=
    O)O[P]([O-])(=O)OC[C@H]4O[C@H]([C@H](O)[
    C@@H]4O)[n+]5cccc(c5)C(O)=O)[C@@H](O)[C@
    H]3O[P](O)(O)=O; c1cc(c[n+](c1)C2C(C(C(O
    2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4c
    nc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)O; c1c
    c(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)
    COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@
    H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O
    )O)O)C(=O)O; Nc1ncnc2n(cnc12)[CH]3O[CH](
    CO[P](O)(=O)O[P]([O-])(=O)OC[CH]4O[CH]([
    CH](O)[CH]4O)[n+]5cccc(c5)C(O)=O)[CH](O)
    [CH]3O[P](O)(O)=O    		 [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphate;
    Nicotinic acid adenine dinucleotide phosphate
    18466 DN5 1 C22 H23 Cl2 N O3 InChI=1S/C22H23Cl2NO3/c1-
    14(2)20(15-7-8-16(23)17(2
    4)13-15)21(26)25-11-9-22(
    10-12-25)27-18-5-3-4-6-19
    (18)28-22/h3-8,13-14,20H,
    9-12H2,1-2H3/t20-/m0/s1;
    QFUKMLGGPINITQ-FQEVSTJZSA-N    		 CC(C)[C@H](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c
    4ccc(Cl)c(Cl)c4; CC(C)[CH](C(=O)N1CCC2(C
    C1)Oc3ccccc3O2)c4ccc(Cl)c(Cl)c4; CC(C)[C
    @@H](c1ccc(c(c1)Cl)Cl)C(=O)N2CCC3(CC2)Oc
    4ccccc4O3; CC(C)C(c1ccc(c(c1)Cl)Cl)C(=O)
    N2CCC3(CC2)Oc4ccccc4O3    		 (2~{S})-2-(3,4-dichlorophenyl)-3-methyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
    18467 DN6
    CHEMBL2031551
    ZINC000006699658    		 10 C15 H10 F3 N5 O InChI=1S/C15H10F3N5O/c16-
    15(17,18)11-5-1-4-10(7-11
    )14(24)19-12-6-2-3-9(8-12
    )13-20-22-23-21-13/h1-8H,
    (H,19,24)(H,20,21,22,23);
    DVYVZPGHRBVPAG-UHFFFAOYSA-N    		 FC(F)(F)c1cccc(c1)C(=O)Nc2cccc(c2)c3nnnn
    3; FC(F)(F)c1cccc(c1)C(=O)Nc2cccc(c2)c3[
    nH]nnn3; c1cc(cc(c1)NC(=O)c2cccc(c2)C(F)
    (F)F)c3[nH]nnn3    		 N-[3-(1H-tetrazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide
    18468 DN7
    ZINC000012370375    		 2 C12 H9 N O3 InChI=1S/C12H9NO3/c14-12(
    15)9-4-6-10(7-5-9)16-11-3
    -1-2-8-13-11/h1-8H,(H,14,
    15);
    GKSKQZLHPWBLJL-UHFFFAOYSA-N    		 c1ccnc(c1)Oc2ccc(cc2)C(=O)O; OC(=O)c1ccc
    (Oc2ccccn2)cc1; c1cc(ccc1C(O)=O)Oc2ccccn
    2    		 4-[(pyridin-2-yl)oxy]benzoic acid
    18469 DN8
    CHEMBL2031545
    ZINC000008708143    		 11 C14 H10 Br N5 O InChI=1S/C14H10BrN5O/c15-
    11-5-1-4-10(7-11)14(21)16
    -12-6-2-3-9(8-12)13-17-19
    -20-18-13/h1-8H,(H,16,21)
    (H,17,18,19,20);
    HXGCQRJRUHDKKD-UHFFFAOYSA-N    		 c1cc(cc(c1)NC(=O)c2cccc(c2)Br)c3[nH]nnn3
    ; Brc1cccc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3
    ; Brc1cccc(c1)C(=O)Nc2cccc(c2)c3nnnn3    		 3-bromo-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide
    18470 DN9 2 C16 H24 N3 O11 P InChI=1S/C16H24N3O11P/c1-
    9-14(23)11(10(6-19-9)8-30
    -31(27,28)29)7-17-2-3-18-
    12(20)4-16(26,15(24)25)5-
    13(21)22/h6,17,23,26H,2-5
    ,7-8H2,1H3,(H,18,20)(H,21
    ,22)(H,24,25)(H2,27,28,29
    )/t16-/m0/s1;
    LHKUXYWSSPZJHQ-INIZCTEOSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CNCCNC(=O)CC(CC
    (=O)O)(C(=O)O)O)O; Cc1ncc(CO[P](O)(O)=O)
    c(CNCCNC(=O)C[C](O)(CC(O)=O)C(O)=O)c1O;
    Cc1ncc(CO[P](O)(O)=O)c(CNCCNC(=O)C[C@](O
    )(CC(O)=O)C(O)=O)c1O; Cc1c(c(c(cn1)COP(=
    O)(O)O)CNCCNC(=O)C[C@](CC(=O)O)(C(=O)O)O
    )O    		 (2~{S})-2-[2-[2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]ethylamino]-2-oxidanylidene-ethyl]-2-oxidanyl-butanedioic acid
    18471 DNA
    CHEMBL1232286
    ZINC000000409255    		 18 C11 H8 O4 InChI=1S/C11H8O4/c12-9-5-
    8(11(14)15)10(13)7-4-2-1-
    3-6(7)9/h1-5,12-13H,(H,14
    ,15);
    VOJUXHHACRXLTD-UHFFFAOYSA-N    		 c1ccc2c(c1)c(cc(c2O)C(=O)O)O; OC(=O)c1cc
    (O)c2ccccc2c1O; O=C(O)c2cc(O)c1ccccc1c2O    		 1,4-dihydroxy-2-naphthoic acid;
    1,4-dihydroxynaphthalene-2-carboxylic acid
    18472 DNB
    ZINC000013545990    		 8 C11 H17 N3 O3 InChI=1S/C11H17N3O3/c12-6
    -2-1-5(3-7(6)13)9-11(17)1
    0(16)8(4-15)14-9/h1-3,8-1
    1,14-17H,4,12-13H2/t8-,9+
    ,10-,11+/m1/s1;
    YAYMFJWCRXEXGZ-YTWAJWBKSA-N    		 c1cc(c(cc1[C@H]2[C@@H]([C@@H]([C@H](N2)C
    O)O)O)N)N; c1cc(c(cc1C2C(C(C(N2)CO)O)O)N
    )N; Nc1ccc(cc1N)[C@@H]2N[C@H](CO)[C@@H](
    O)[C@H]2O; OC2C(c1ccc(N)c(N)c1)NC(CO)C2O
    ; Nc1ccc(cc1N)[CH]2N[CH](CO)[CH](O)[CH]2
    O    		 (2S,3S,4R,5R)-2-(3,4-diaminophenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol;
    Diaminophenyl iminoribitol
    18473 DNC
    CHEMBL168276
    DB02105
    ZINC000002170217    		 11 C6 H4 N2 O6 InChI=1S/C6H4N2O6/c9-5-2-
    3(7(11)12)1-4(6(5)10)8(13
    )14/h1-2,9-10H;
    VDCDWNDTNSWDFJ-UHFFFAOYSA-N    		 Oc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O;
    c1c(cc(c(c1[N+](=O)[O-])O)O)[N+](=O)[O-]
    ; [O-][N+](=O)c1cc([N+]([O-])=O)cc(O)c1O    		 3,5-DINITROCATECHOL
    18474 DND
    DB04099
    ZINC000008216447    		 100 C21 H27 N6 O15 P2 InChI=1S/C21H26N6O15P2/c2
    2-17-12-18(24-7-23-17)27(
    8-25-12)20-16(31)14(29)11
    (41-20)6-39-44(36,37)42-4
    3(34,35)38-5-10-13(28)15(
    30)19(40-10)26-3-1-2-9(4-
    26)21(32)33/h1-4,7-8,10-1
    1,13-16,19-20,28-31H,5-6H
    2,(H4-,22,23,24,32,33,34,
    35,36,37)/p+1/t10-,11-,13
    -,14-,15-,16-,19-,20-/m1/
    s1;
    SENPVEZBRZQVST-HISDBWNOSA-O    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=
    O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@
    H]4O)[n+]5cccc(c5)C(O)=O)[C@@H](O)[C@H]3
    O; c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@
    H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H](
    [C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C
    (=O)O; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](
    O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH
    ]4O)[n+]5cccc(c5)C(O)=O)[CH](O)[CH]3O; c
    1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)OP(=O)
    (O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C
    (=O)O    		 NICOTINIC ACID ADENINE DINUCLEOTIDE;
    DEAMIDO-NAD+
    18475 DNE
    DB04419
    ZINC000002034415    		 0 C6 H13 N O2 InChI=1S/C6H13NO2/c1-2-3-
    4-5(7)6(8)9/h5H,2-4,7H2,1
    H3,(H,8,9)/t5-/m1/s1;
    LRQKBLKVPFOOQJ-RXMQYKEDSA-N    		 CCCC[CH](N)C(O)=O; CCCC[C@@H](N)C(O)=O;
    CCCCC(C(=O)O)N; CCCC[C@H](C(=O)O)N; O=C(
    O)C(N)CCCC    		 D-NORLEUCINE
    18476 DNF
    CHEMBL273386
    DB04528
    ZINC000012358776    		 17 C6 H4 N2 O5 InChI=1S/C6H4N2O5/c9-6-2-
    1-4(7(10)11)3-5(6)8(12)13
    /h1-3,9H;
    UFBJCMHMOXMLKC-UHFFFAOYSA-N    		 Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O; c1c
    c(c(cc1[N+](=O)[O-])[N+](=O)[O-])O; O=[N
    +]([O-])c1cc(ccc1O)[N+]([O-])=O    		 2,4-DINITROPHENOL
    18477 DNG
    ZINC000002556594    		 0 C7 H13 N O3 InChI=1S/C7H13NO3/c1-2-3-
    4-6(7(10)11)8-5-9/h5-6H,2
    -4H2,1H3,(H,8,9)(H,10,11)
    /t6-/m1/s1;
    IRIJLKLYPXLQSQ-ZCFIWIBFSA-N    		 CCCC[C@H](C(=O)O)NC=O; CCCC[CH](NC=O)C(O
    )=O; O=CNC(C(=O)O)CCCC; CCCC[C@@H](NC=O)
    C(O)=O; CCCCC(C(=O)O)NC=O    		 N-FORMYL-D-NORLEUCINE
    18478 DNH
    ZINC000038174297    		 0 C6 H14 N2 InChI=1S/C6H14N2/c7-5-3-1
    -2-4-6(5)8/h5-6H,1-4,7-8H
    2/t5-,6-/m1/s1;
    SSJXIUAHEKJCMH-PHDIDXHHSA-N    		 C1CCC(C(C1)N)N; NC1CCCCC1N; C1CC[C@H]([C
    @@H](C1)N)N; N[CH]1CCCC[CH]1N; N[C@@H]1C
    CCC[C@H]1N    		 1R,2R-DIAMINOCYCLOHEXANE
    18479 DNI
    CHEMBL1089318
    DB11632
    ZINC000034602275    		 5 C15 H10 Cl2 N4 O6 InChI=1S/C15H10Cl2N4O6/c1
    -5-10(13(17)20(24)6(2)11(
    5)16)14-18-15(27-19-14)7-
    3-8(21(25)26)12(23)9(22)4
    -7/h3-4,22-23H,1-2H3;
    ASOADIZOVZTJSR-UHFFFAOYSA-N    		 Cc1c(c([n+](c(c1Cl)C)[O-])Cl)c2nc(on2)c3
    cc(c(c(c3)O)O)[N+](=O)[O-]; Cc1c(Cl)c(C)
    [n+]([O-])c(Cl)c1c2noc(n2)c3cc(O)c(O)c(c
    3)[N+]([O-])=O    		 Opicapone;
    5-[3-[2,5-bis(chloranyl)-4,6-dimethyl-1-oxidanidyl-pyridin-1-ium-3-yl]-1,2,4-oxadiazol-5-yl]-3-nitro-benzene-1,2-diol
    18480 DNJ 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-JGWLITMVBT    		 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    		 1-DEOXY-NOJIRIMYCIN
    18481 DNK 1 C22 H25 N O3 InChI=1S/C22H25NO3/c1-16(
    2)20(17-8-4-3-5-9-17)21(2
    4)23-14-12-22(13-15-23)25
    -18-10-6-7-11-19(18)26-22
    /h3-11,16,20H,12-15H2,1-2
    H3/t20-/m0/s1;
    RWIUNGUJHWADDD-FQEVSTJZSA-N    		 CC(C)[CH](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4
    ccccc4; CC(C)C(c1ccccc1)C(=O)N2CCC3(CC2)
    Oc4ccccc4O3; CC(C)[C@@H](c1ccccc1)C(=O)N
    2CCC3(CC2)Oc4ccccc4O3; CC(C)[C@H](C(=O)N
    1CCC2(CC1)Oc3ccccc3O2)c4ccccc4    		 (2~{S})-3-methyl-2-phenyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
    18482 DNL 0 C6 H13 N O InChI=1S/C6H13NO/c7-5-3-1
    -2-4-6-8/h6H,1-5,7H2;
    CCYXEHOXJOKCCJ-UHFFFAOYSA-N    		 NCCCCCC=O; O=CCCCCCN; C(CCC=O)CCN 6-AMINO-HEXANAL;
    ALPHA-DEAMINO-LYSINAL
    18483 DNM
    ZINC000034627050    		 0 C7 H15 N O2 InChI=1S/C7H15NO2/c1-3-4-
    5-6(8-2)7(9)10/h6,8H,3-5H
    2,1-2H3,(H,9,10)/t6-/m1/s
    1;
    FPDYKABXINADKS-ZCFIWIBFSA-N    		 CCCCC(C(=O)O)NC; CCCC[C@H](C(=O)O)NC; CC
    CC[CH](NC)C(O)=O; C(C(NC)CCCC)(=O)O; CCC
    C[C@@H](NC)C(O)=O    		 N-methyl-D-norleucine
    18484 DNN
    DB01715
    ZINC000019364244    		 2 C9 H20 N2 O2 InChI=1S/C9H20N2O2/c1-7(1
    0)8(11)5-3-2-4-6-9(12)13/
    h7-8H,2-6,10-11H2,1H3,(H,
    12,13)/t7-,8+/m0/s1;
    KCEGBPIYGIWCDH-JGVFFNPUSA-N    		 CC(C(CCCCCC(=O)O)N)N; C[CH](N)[CH](N)CCC
    CCC(O)=O; O=C(O)CCCCCC(N)C(N)C; C[C@@H](
    [C@@H](CCCCCC(=O)O)N)N; C[C@H](N)[C@H](N
    )CCCCCC(O)=O    		 7,8-DIAMINO-NONANOIC ACID
    18485 DNO
    CHEMBL1232295
    DB12907
    ZINC000002556396    		 10 C6 H12 O6 InChI=1S/C6H12O6/c7-1-3(9
    )5(11)6(12)4(10)2-8/h1,3-
    6,8-12H,2H2/t3-,4-,5-,6-/
    m1/s1;
    GZCGUPFRVQAUEE-KVTDHHQDSA-N    		 OC[CH](O)[CH](O)[CH](O)[CH](O)C=O; C([C@
    H]([C@H]([C@@H]([C@@H](C=O)O)O)O)O)O; O=
    CC(O)C(O)C(O)C(O)CO; OC[C@@H](O)[C@@H](O
    )[C@H](O)[C@H](O)C=O; C(C(C(C(C(C=O)O)O)
    O)O)O    		 D-mannose
    18486 DNP
    DB03320    		 0 C3 H9 N2 O2 InChI=1S/C3H8N2O2/c4-1-2(
    5)3(6)7/h2H,1,4-5H2,(H,6,
    7)/p+1/t2-/m0/s1;
    PECYZEOJVXMISF-REOHCLBHSA-O    		 C(C(C(=O)O)N)[NH3+]; C([C@@H](C(=O)O)N)[
    NH3+]; N[C@@H](C[NH3+])C(O)=O; N[CH](C[N
    H3+])C(O)=O; O=C(O)C(N)C[NH3+]    		 3-AMINO-ALANINE
    18487 DNQ
    ZINC000003871177    		 13 C8 H2 N4 O6 InChI=1S/C8H2N4O6/c13-7-8
    (14)10-4-2-6(12(17)18)5(1
    1(15)16)1-3(4)9-7/h1-2H;
    YEUPBRRGMWBCEB-UHFFFAOYSA-N    		 C1=C(C(=CC2=NC(=O)C(=O)N=C21)[N+](=O)[O-
    ])[N+](=O)[O-]; [O-][N+](=O)C1=CC2=NC(=O
    )C(=O)N=C2C=C1[N+]([O-])=O; [O-][N+](=O)
    C=2C(=CC1=NC(=O)C(=O)N=C1C=2)[N+]([O-])=
    O    		 6,7-DINITROQUINOXALINE-2,3-DIONE;
    DNQX
    18488 DNR 0 C9 H15 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)/p
    +1/t5-,6+,8+/m0/s1;
    NCMVOABPESMRCP-SHYZEUOFSA-O    		 C1C(C(OC1N2C=CC(=[NH+]C2=O)N)COP(=O)(O)O
    )O; NC1=[NH+]C(=O)N(C=C1)[CH]2C[CH](O)[C
    H](CO[P](O)(O)=O)O2; O=C1[NH+]=C(N)C=CN1
    C2OC(C(O)C2)COP(=O)(O)O; NC1=[NH+]C(=O)N
    (C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=
    O)O2; C1[C@@H]([C@H](O[C@H]1N2C=CC(=[NH+
    ]C2=O)N)COP(=O)(O)O)O    		 2'-DEOXY-N3-PROTONATED CYTIDINE-5'-MONOPHOSPHATE
    18489 DNS
    DB04676
    ZINC000002545087    		 1 C18 H25 N3 O4 S InChI=1S/C18H25N3O4S/c1-2
    1(2)16-10-5-8-14-13(16)7-
    6-11-17(14)26(24,25)20-12
    -4-3-9-15(19)18(22)23/h5-
    8,10-11,15,20H,3-4,9,12,1
    9H2,1-2H3,(H,22,23)/t15-/
    m0/s1;
    VQPRNSWQIAHPMS-HNNXBMFYSA-N    		 CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCC(C(=O)
    O)N; CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCC[C
    @@H](C(=O)O)N; CN(C)c1cccc2c1cccc2[S](=O
    )(=O)NCCCC[C@H](N)C(O)=O; CN(C)c1cccc2c1
    cccc2[S](=O)(=O)NCCCC[CH](N)C(O)=O; O=C(
    O)C(N)CCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C    		 N~6~-{[5-(DIMETHYLAMINO)-1-NAPHTHYL]SULFONYL}-L-LYSINE;
    DANSYLLYSINE;
    DNS-LYSINE;
    N(EPSILON)-DANSYL-L-LYSINE
    18490 DNT
    DB07671    		 2 C13 H18 N2 O5 InChI=1S/C13H18N2O5/c1-3-
    4-5-6-9(2)11-7-10(14(17)1
    8)8-12(13(11)16)15(19)20/
    h7-9,16H,3-6H2,1-2H3;
    RROCMCBQTUYDSD-UHFFFAOYSA-N    		 [O-][N+](=O)c1cc(cc(c1O)C(CCCCC)C)[N+]([
    O-])=O; CCCCC[CH](C)c1cc(cc(c1O)[N+]([O-
    ])=O)[N+]([O-])=O; CCCCC[C@H](C)c1cc(cc(
    c1O)[N+]([O-])=O)[N+]([O-])=O; CCCCCC(C)
    c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]    		 2-[1-METHYLHEXYL]-4,6-DINITROPHENOL
    18491 DNU 1 C34 H33 F3 N6 O3 InChI=1S/C34H33F3N6O3/c1-
    2-23-26(36)8-7-21-5-3-6-2
    4(28(21)23)30-29(37)31-25
    (18-38-30)32(42-14-12-41(
    13-15-42)27(45)9-16-44)40
    -33(39-31)46-20-34-10-4-1
    1-43(34)19-22(35)17-34/h1
    ,3,5-8,18,22,44H,4,9-17,1
    9-20H2/t22-,34+/m1/s1;
    WLNNSRZGRWTCCZ-JXNPFXPLSA-N    		 C#Cc1c(ccc2c1c(ccc2)c3c(c4c(cn3)c(nc(n4)
    OCC56CCCN5CC(C6)F)N7CCN(CC7)C(=O)CCO)F)F
    ; OCCC(=O)N1CCN(CC1)c2nc(OC[C]34CCCN3C[C
    H](F)C4)nc5c(F)c(ncc25)c6cccc7ccc(F)c(C#
    C)c67; OCCC(=O)N1CCN(CC1)c2nc(OC[C@@]34C
    CCN3C[C@H](F)C4)nc5c(F)c(ncc25)c6cccc7cc
    c(F)c(C#C)c67; C#Cc1c(ccc2c1c(ccc2)c3c(c
    4c(cn3)c(nc(n4)OC[C@@]56CCCN5C[C@@H](C6)
    F)N7CCN(CC7)C(=O)CCO)F)F    		 1-[4-[7-(8-ethynyl-7-fluoranyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxidanyl-propan-1-one
    18492 DNV 1 C21 H19 Cl N4 O3 InChI=1S/C21H19ClN4O3/c1-
    26-10-9-24-18(26)7-11-29-
    20(13-4-2-3-5-15(13)22)17
    -12-16-19(25-17)14(21(27)
    28)6-8-23-16/h2-6,8-10,12
    ,20,25H,7,11H2,1H3,(H,27,
    28)/t20-/m0/s1;
    ULBCSYUKODTPKF-FQEVSTJZSA-N    		 Cn1ccnc1CCOC(c2ccccc2Cl)c3cc4c([nH]3)c(c
    cn4)C(=O)O; C(OC(c1c(cccc1)Cl)c2cc3c(n2)
    c(C(=O)O)ccn3)Cc4nccn4C; Cn1ccnc1CCO[C@H
    ](c2[nH]c3c(c2)nccc3C(O)=O)c4ccccc4Cl; C
    n1ccnc1CCO[C@@H](c2ccccc2Cl)c3cc4c([nH]3
    )c(ccn4)C(=O)O; Cn1ccnc1CCO[CH](c2[nH]c3
    c(c2)nccc3C(O)=O)c4ccccc4Cl    		 2-{(S)-(2-chlorophenyl)[2-(1-methyl-1H-imidazol-2-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
    18493 DNW
    ZINC000098208806    		 0 C9 H10 N4 O6 InChI=1S/C9H10N4O6/c10-6(
    9(14)15)4-11-7-2-1-5(12(1
    6)17)3-8(7)13(18)19/h1-3,
    6,11H,4,10H2,(H,14,15)/t6
    -/m0/s1;
    SWXVRWMORDWCRN-LURJTMIESA-N    		 N[C@@H](CNc1ccc(cc1[N+]([O-])=O)[N+]([O-
    ])=O)C(O)=O; c1cc(c(cc1[N+](=O)[O-])[N+]
    (=O)[O-])NCC(C(=O)O)N; N[CH](CNc1ccc(cc1
    [N+]([O-])=O)[N+]([O-])=O)C(O)=O; O=C(O)
    C(N)CNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
    ; c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NC
    [C@@H](C(=O)O)N    		 3-[(2,4-dinitrophenyl)amino]-L-alanine
    18494 DNX
    CHEMBL3347427
    ZINC000004521448    		 6 C6 H4 N2 O5 InChI=1S/C6H4N2O5/c9-4-1-
    2-5(7(10)11)6(3-4)8(12)13
    /h1-3,9H;
    AKLOLDQYWQAREW-UHFFFAOYSA-N    		 c1cc(c(cc1O)[N+](=O)[O-])[N+](=O)[O-]; O
    c1ccc(c(c1)[N+]([O-])=O)[N+]([O-])=O; O=
    [N+]([O-])c1c(ccc(O)c1)[N+]([O-])=O    		 3,4-dinitrophenol
    18495 DNY 1 C23 H26 Cl N3 O3 InChI=1S/C23H26ClN3O3/c24
    -18-8-3-2-7-16(18)22(30-1
    4-6-13-27-11-4-1-5-12-27)
    20-15-19-21(26-20)17(23(2
    8)29)9-10-25-19/h2-3,7-10
    ,15,22,26H,1,4-6,11-14H2,
    (H,28,29)/t22-/m0/s1;
    MNARMTUGWVPRGA-QFIPXVFZSA-N    		 OC(=O)c1ccnc2cc([nH]c12)[CH](OCCCN3CCCCC
    3)c4ccccc4Cl; c1ccc(c(c1)C(c2cc3c([nH]2)
    c(ccn3)C(=O)O)OCCCN4CCCCC4)Cl; C(OC(c1c(
    cccc1)Cl)c3cc2c(c(C(=O)O)ccn2)n3)CCN4CCC
    CC4; c1ccc(c(c1)[C@@H](c2cc3c([nH]2)c(cc
    n3)C(=O)O)OCCCN4CCCCC4)Cl; OC(=O)c1ccnc2
    cc([nH]c12)[C@@H](OCCCN3CCCCC3)c4ccccc4C
    l    		 2-{(S)-(2-chlorophenyl)[3-(piperidin-1-yl)propoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
    18496 DNZ 1 C21 H23 Cl N2 O3 InChI=1S/C21H23ClN2O3/c1-
    14(23)19(15-6-8-16(22)9-7
    -15)20(25)24-12-10-21(11-
    13-24)26-17-4-2-3-5-18(17
    )27-21/h2-9,14,19H,10-13,
    23H2,1H3/t14-,19-/m0/s1;
    WRVOICVPIQQYTO-LIRRHRJNSA-N    		 CC(C(c1ccc(cc1)Cl)C(=O)N2CCC3(CC2)Oc4ccc
    cc4O3)N; C[C@@H]([C@@H](c1ccc(cc1)Cl)C(=
    O)N2CCC3(CC2)Oc4ccccc4O3)N; C[CH](N)[CH]
    (C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccc(Cl)cc
    4; C[C@H](N)[C@H](C(=O)N1CCC2(CC1)Oc3ccc
    cc3O2)c4ccc(Cl)cc4    		 (2~{R},3~{S})-3-azanyl-2-(4-chlorophenyl)-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
    18497 DO0 2 C14 H12 N2 O5 InChI=1S/C14H12N2O5/c1-14
    (6-5-9(18)15-13(14)21)16-
    11(19)7-3-2-4-8(17)10(7)1
    2(16)20/h2-4,17H,5-6H2,1H
    3,(H,15,18,21)/t14-/m1/s1;
    BAYMXHFHBGSGCP-CQSZACIVSA-N    		 C[C]1(CCC(=O)NC1=O)N2C(=O)c3cccc(O)c3C2=
    O; CC1(CCC(=O)NC1=O)N2C(=O)c3cccc(c3C2=O
    )O; O=C1NC(=O)CCC1(C)N1C(=O)c2cccc(O)c2C
    1=O; C[C@]1(CCC(=O)NC1=O)N2C(=O)c3cccc(O
    )c3C2=O    		 4-hydroxy-2-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-dione
    18498 DO1
    CHEMBL4062359    		 1 C22 H24 Cl N3 O3 InChI=1S/C22H24ClN3O3/c23
    -17-7-3-2-6-15(17)21(29-1
    3-12-26-10-4-1-5-11-26)19
    -14-18-20(25-19)16(22(27)
    28)8-9-24-18/h2-3,6-9,14,
    21,25H,1,4-5,10-13H2,(H,2
    7,28)/t21-/m1/s1;
    AWPYWZMMJZGPOX-OAQYLSRUSA-N    		 OC(=O)c1ccnc2cc([nH]c12)[CH](OCCN3CCCCC3
    )c4ccccc4Cl; c1ccc(c(c1)C(c2cc3c([nH]2)c
    (ccn3)C(=O)O)OCCN4CCCCC4)Cl; OC(=O)c1ccn
    c2cc([nH]c12)[C@H](OCCN3CCCCC3)c4ccccc4C
    l; c1ccc(c(c1)[C@H](c2cc3c([nH]2)c(ccn3)
    C(=O)O)OCCN4CCCCC4)Cl; c1cc(c(cc1)Cl)C(c
    3cc2c(c(C(=O)O)ccn2)n3)OCCN4CCCCC4    		 2-{(R)-(2-chlorophenyl)[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
    18499 DO2
    ZINC000098208807    		 2 C6 H11 N O5 InChI=1S/C6H11NO5/c7-4(5(
    9)10)1-2-6(11,12)3-8/h3-4
    ,11-12H,1-2,7H2,(H,9,10)/
    t4-/m0/s1;
    GRXWCZHHLRJOLV-BYPYZUCNSA-N    		 C(CC(C=O)(O)O)C(C(=O)O)N; C(CC(C=O)(O)O)
    [C@@H](C(=O)O)N; N[C@@H](CCC(O)(O)C=O)C(
    O)=O; N[CH](CCC(O)(O)C=O)C(O)=O; O=CC(O)
    (O)CCC(N)C(=O)O    		 5,5-dihydroxy-6-oxo-L-norleucine
    18500 DO3
    ZINC000022016976    		 25 C17 H32 N4 O7 InChI=1S/C17H32N4O7/c1-14
    (22)10-18-2-4-19(11-15(23
    )24)6-8-21(13-17(27)28)9-
    7-20(5-3-18)12-16(25)26/h
    14,22H,2-13H2,1H3,(H,23,2
    4)(H,25,26)(H,27,28)/t14-
    /m1/s1;
    IQUHNCOJRJBMSU-CQSZACIVSA-N    		 C[CH](O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)
    =O)CC(O)=O; O=C(O)CN1CCN(CCN(CCN(CC(O)C)
    CC1)CC(=O)O)CC(=O)O; CC(CN1CCN(CCN(CCN(C
    C1)CC(=O)O)CC(=O)O)CC(=O)O)O; C[C@H](CN1
    CC[N@](CCN(CC[N@](CC1)CC(=O)O)CC(=O)O)CC
    (=O)O)O; C[C@@H](O)CN1CCN(CCN(CCN(CC1)CC
    (O)=O)CC(O)=O)CC(O)=O    		 10-((2R)-2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODECANE 1,4,7-TRIACETIC ACID
    18501 DO4
    ZINC000001532655    		 1 C5 H6 O4 InChI=1S/C5H6O4/c6-3-1-2-
    4(7)5(8)9/h3H,1-2H2,(H,8,
    9);
    VHKNBDIQDAXGBL-UHFFFAOYSA-N    		 C(CC(=O)C(=O)O)C=O; OC(=O)C(=O)CCC=O; O=
    CCCC(=O)C(=O)O    		 2,5-DIOXOPENTANOIC ACID
    18502 DO5 1 C21 H22 Cl N O4 InChI=1S/C21H22ClNO4/c1-1
    4(24)19(15-6-8-16(22)9-7-
    15)20(25)23-12-10-21(11-1
    3-23)26-17-4-2-3-5-18(17)
    27-21/h2-9,14,19,24H,10-1
    3H2,1H3/t14-,19+/m1/s1;
    GYIGPNZLXGKQBD-KUHUBIRLSA-N    		 C[C@@H](O)[C@H](C(=O)N1CCC2(CC1)Oc3ccccc
    3O2)c4ccc(Cl)cc4; CC(C(c1ccc(cc1)Cl)C(=O
    )N2CCC3(CC2)Oc4ccccc4O3)O; C[CH](O)[CH](
    C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccc(Cl)cc4
    ; C[C@H]([C@@H](c1ccc(cc1)Cl)C(=O)N2CCC3
    (CC2)Oc4ccccc4O3)O    		 (2~{R},3~{R})-2-(4-chlorophenyl)-3-oxidanyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
    18503 DO6
    CHEMBL1823147
    ZINC000043171710    		 3 C20 H20 O7 InChI=1S/C20H20O7/c1-10-1
    6(12-6-7-13(23-2)18(22)19
    (12)27-10)17(21)11-8-14(2
    4-3)20(26-5)15(9-11)25-4/
    h6-9,22H,1-5H3;
    RADMJHVVIZTENA-UHFFFAOYSA-N    		 COc1ccc2c(oc(C)c2C(=O)c3cc(OC)c(OC)c(OC)
    c3)c1O; Cc1c(c2ccc(c(c2o1)O)OC)C(=O)c3cc
    (c(c(c3)OC)OC)OC    		 (6-methoxy-2-methyl-7-oxidanyl-1-benzofuran-3-yl)-(3,4,5-trimethoxyphenyl)methanone
    18504 DO7 1 C7 H14 O8 S InChI=1S/C7H14O8S/c1-14-7
    -6(10)5(9)4(8)3(15-7)2-16
    (11,12)13/h3-10H,2H2,1H3,
    (H,11,12,13)/t3-,4-,5+,6-
    ,7+/m1/s1;
    UZKGZRGNYURGOF-ZFYZTMLRSA-N    		 COC1C(C(C(C(O1)CS(=O)(=O)O)O)O)O; CO[C@@
    H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=
    O)O)O)O)O; CO[CH]1O[CH](C[S](O)(=O)=O)[C
    H](O)[CH](O)[CH]1O; CO[C@H]1O[C@H](C[S](
    O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O    		 [(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid;
    Methylsulfoquinovoside
    18505 DO8
    ZINC000033820094    		 1 C8 H15 O11 P InChI=1S/C8H15O11P/c9-3-1
    -8(14,7(12)13)19-6(5(3)11
    )4(10)2-18-20(15,16)17/h3
    -6,9-11,14H,1-2H2,(H,12,1
    3)(H2,15,16,17)/t3-,4-,5-
    ,6-,8-/m1/s1;
    IZZNRKJLBIYBJN-HXUQBWEZSA-N    		 O[C@H](CO[P](O)(O)=O)[C@H]1O[C@](O)(C[C@
    @H](O)[C@H]1O)C(O)=O; C1C(C(C(OC1(C(=O)O
    )O)C(COP(=O)(O)O)O)O)O; C1[C@H]([C@H]([C
    @H](O[C@]1(C(=O)O)O)[C@@H](COP(=O)(O)O)O
    )O)O; O[CH](CO[P](O)(O)=O)[CH]1O[C](O)(C
    [CH](O)[CH]1O)C(O)=O; O=P(O)(O)OCC(O)C1O
    C(O)(C(=O)O)CC(O)C1O    		 3-deoxy-8-O-phosphono-alpha-D-manno-oct-2-ulopyranosonic acid;
    3-DEOXY-D-MANNO-2-OCTULOSONATE-8-PHOSPHATE;
    3-deoxy-8-O-phosphono-alpha-D-manno-oct-2-ulosonic acid;
    3-deoxy-8-O-phosphono-D-manno-oct-2-ulosonic acid;
    3-deoxy-8-O-phosphono-manno-oct-2-ulosonic acid
    18506 DO9
    CHEMBL4549501    		 2 C19 H15 N5 S2 InChI=1S/C19H15N5S2/c20-9
    -14-3-6-15(7-4-14)23-18(2
    5)21-10-17-11-22-19-24(17
    )16(12-26-19)8-5-13-1-2-1
    3/h3-4,6-7,11-13H,1-2,10H
    2,(H2,21,23,25);
    OROIVWMQNZZDMT-UHFFFAOYSA-N    		 S=C(NCc1cnc2scc(C#CC3CC3)n12)Nc4ccc(cc4)
    C#N; c1cc(ccc1C#N)NC(=S)NCc2cnc3n2c(cs3)
    C#CC4CC4    		 1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea
    18507 DOA
    CHEMBL371701
    ZINC000001845814    		 1 C12 H25 N O2 InChI=1S/C12H25NO2/c13-11
    -9-7-5-3-1-2-4-6-8-10-12(
    14)15/h1-11,13H2,(H,14,15
    );
    PBLZLIFKVPJDCO-UHFFFAOYSA-N    		 O=C(O)CCCCCCCCCCCN; C(CCCCCC(=O)O)CCCCCN
    ; NCCCCCCCCCCCC(O)=O    		 12-AMINO-DODECANOIC ACID
    18508 DOB
    CHEMBL328910
    DB02839
    ZINC000000388544    		 5 C7 H6 O4 InChI=1S/C7H6O4/c8-4-1-2-
    5(7(10)11)6(9)3-4/h1-3,8-
    9H,(H,10,11);
    UIAFKZKHHVMJGS-UHFFFAOYSA-N    		 O=C(O)c1ccc(O)cc1O; OC(=O)c1ccc(O)cc1O;
    c1cc(c(cc1O)O)C(=O)O    		 2,4-DIHYDROXYBENZOIC ACID
    18509 DOC
    CHEMBL1232305
    DB02883
    ZINC000001611080    		 17 C9 H14 N3 O6 P InChI=1S/C9H14N3O6P/c10-7
    -3-4-12(9(13)11-7)8-2-1-6
    (18-8)5-17-19(14,15)16/h3
    -4,6,8H,1-2,5H2,(H2,10,11
    ,13)(H2,14,15,16)/t6-,8+/
    m0/s1;
    RAJMXAZJKUGYGW-POYBYMJQSA-N    		 C1C[C@@H](O[C@@H]1COP(=O)(O)O)N2C=CC(=NC
    2=O)N; NC1=NC(=O)N(C=C1)[CH]2CC[CH](CO[P
    ](O)(O)=O)O2; NC1=NC(=O)N(C=C1)[C@H]2CC[
    C@@H](CO[P](O)(O)=O)O2; C1CC(OC1COP(=O)(
    O)O)N2C=CC(=NC2=O)N; O=C1N=C(N)C=CN1C2OC
    (CC2)COP(=O)(O)O    		 2',3'-DIDEOXYCYTIDINE-5'-MONOPHOSPHATE
    18510 DOD
    CHEMBL1232306    		 0 D2 O InChI=1S/H2O/h1H2/i/hD2;
    XLYOFNOQVPJJNP-ZSJDYOACSA-N    		 O([2H])[2H]; [2H]O[2H] DEUTERATED WATER
    18511 DOE
    ZINC000058638442    		 4 C27 H41 N5 O10 S InChI=1S/C27H41N5O10S/c33
    -11-12-43-19-23(34)28-21-
    3-1-20(2-4-21)13-22-14-31
    (17-26(39)40)8-7-29(15-24
    (35)36)5-6-30(16-25(37)38
    )9-10-32(22)18-27(41)42/h
    1-4,22,33H,5-19H2,(H,28,3
    4)(H,35,36)(H,37,38)(H,39
    ,40)(H,41,42)/t22-/m0/s1;
    PMSNEOWGSKSXKR-QFIPXVFZSA-N    		 c1cc(ccc1C[C@H]2C[N@](CC[N@](CC[N@](CC[N
    @]2CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)NC(=O
    )CSCCO; OCCSCC(=O)Nc1ccc(C[CH]2CN(CCN(CC
    N(CCN2CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)cc
    1; c1cc(ccc1CC2CN(CCN(CCN(CCN2CC(=O)O)CC
    (=O)O)CC(=O)O)CC(=O)O)NC(=O)CSCCO; OCCSC
    C(=O)Nc1ccc(C[C@H]2CN(CCN(CCN(CCN2CC(O)=
    O)CC(O)=O)CC(O)=O)CC(O)=O)cc1; O=C(Nc1cc
    c(cc1)CC2N(CCN(CCN(CCN(CC(=O)O)C2)CC(=O)
    O)CC(=O)O)CC(=O)O)CSCCO    		 (S)-2-(4-(2-(2-HYDROXYETHYLTHIO)-ACETAMIDO)-BENZYL)-1,4,7,10-TETRAAZACYCLODODECANE-N,N',N'',N'''-TETRAACETATE
    18512 DOF
    ZINC000026751421    		 4 C23 H33 N5 O10 InChI=1S/C23H33N5O10/c29-
    20(30)13-24-5-6-25(14-21(
    31)32)9-10-27(16-23(35)36
    )19(12-26(8-7-24)15-22(33
    )34)11-17-1-3-18(4-2-17)2
    8(37)38/h1-4,19H,5-16H2,(
    H,29,30)(H,31,32)(H,33,34
    )(H,35,36)/t19-/m0/s1;
    SQWOBSHRAUJBNP-IBGZPJMESA-N    		 OC(=O)CN1CCN(CCN(CC(O)=O)[CH](CN(CC1)CC(
    O)=O)Cc2ccc(cc2)[N+]([O-])=O)CC(O)=O; [O
    -][N+](=O)c1ccc(cc1)CC2N(CCN(CCN(CCN(CC(
    =O)O)C2)CC(=O)O)CC(=O)O)CC(=O)O; OC(=O)C
    N1CCN(CCN(CC(O)=O)[C@H](CN(CC1)CC(O)=O)C
    c2ccc(cc2)[N+]([O-])=O)CC(O)=O; c1cc(ccc
    1C[C@H]2C[N@](CC[N@](CC[N@](CC[N@]2CC(=O
    )O)CC(=O)O)CC(=O)O)CC(=O)O)[N+](=O)[O-];
    c1cc(ccc1CC2CN(CCN(CCN(CCN2CC(=O)O)CC(=
    O)O)CC(=O)O)CC(=O)O)[N+](=O)[O-]    		 (S)-2-(4-NITROBENZYL)-1,4,7,10-TETRAAZACYCLODODECANE-N,N',N'',N'''-TETRAACETATE
    18513 DOG
    CHEMBL1153
    DB03671
    ZINC000003982471    		 22 C23 H34 O5 InChI=1S/C23H34O5/c1-21-7
    -5-15(24)10-14(21)3-4-17-
    18(21)11-19(25)22(2)16(6-
    8-23(17,22)27)13-9-20(26)
    28-12-13/h9,14-19,24-25,2
    7H,3-8,10-12H2,1-2H3/t14-
    ,15+,16-,17-,18+,19-,21+,
    22+,23+/m1/s1;
    SHIBSTMRCDJXLN-KCZCNTNESA-N    		 C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2
    C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C5=CC(
    =O)OC5; C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]
    2C[CH](O)[C]4(C)[CH](CC[C]34O)C5=CC(=O)O
    C5; O=C1OCC(=C1)C5C4(C(O)CC3C(CCC2CC(O)C
    CC23C)C4(O)CC5)C; CC12CCC(CC1CCC3C2CC(C4
    (C3(CCC4C5=CC(=O)OC5)O)C)O)O; C[C@]12CC[
    C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]
    4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O    		 DIGOXIGENIN;
    4-(3,12,14-TRIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE
    18514 DOH 0 C4 H7 N O5 InChI=1/C4H7NO5/c5-1(3(7)
    8)2(6)4(9)10/h1-2,6H,5H2,
    (H,7,8)(H,9,10)/t1-,2-/m0
    /s1/f/h7,9H;
    YYLQUHNPNCGKJQ-DIZWFQAUDX    		 [C@H]([C@@H](C(=O)O)O)(C(=O)O)N; O=C(O)C
    (N)C(O)C(=O)O; C(C(C(=O)O)O)(C(=O)O)N; N
    [C@@H]([C@H](O)C(O)=O)C(O)=O; N[CH]([CH]
    (O)C(O)=O)C(O)=O    		 BETA-HYDROXY ASPARTIC ACID
    18515 DOI
    ZINC000016051930    		 2 C10 H14 N4 O10 P2 InChI=1S/C10H14N4O10P2/c1
    5-5-1-7(23-6(5)2-22-25(16
    ,17)18)14-4-13-8-9(14)11-
    3-12-10(8)24-26(19,20)21/
    h3-7,15H,1-2H2,(H2,16,17,
    18)(H2,19,20,21)/t5-,6+,7
    +/m0/s1;
    GEECATYOCBMMIR-RRKCRQDMSA-N    		 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2c
    nc3c(O[P](O)(O)=O)ncnc23; c1nc2c(c(n1)OP
    (=O)(O)O)ncn2C3CC(C(O3)COP(=O)(O)O)O; c1
    nc2c(c(n1)OP(=O)(O)O)ncn2[C@H]3C[C@@H]([
    C@H](O3)COP(=O)(O)O)O; O[CH]1C[CH](O[CH]
    1CO[P](O)(O)=O)n2cnc3c(O[P](O)(O)=O)ncnc
    23; O=P(O)(O)Oc3ncnc1c3ncn1C2OC(C(O)C2)C
    OP(=O)(O)O    		 9-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-6-(PHOSPHONOOXY)-9H-PURINE;
    2'-DEOXY-IMP
    18516 DOJ 1 C22 H26 F3 N3 O3 InChI=1S/C22H26F3N3O3/c1-
    15(29)31-20-14-28(13-16-6
    -3-2-4-7-16)11-10-19(20)2
    7-21(30)26-18-9-5-8-17(12
    -18)22(23,24)25/h2-9,12,1
    5,19-20,29H,10-11,13-14H2
    ,1H3,(H2,26,27,30)/t15-,1
    9-,20-/m0/s1;
    KGJIMOVTOXSTNJ-YSSFQJQWSA-N    		 C[C@@H](O)O[C@H]1CN(CC[C@@H]1NC(=O)Nc2cc
    cc(c2)C(F)(F)F)Cc3ccccc3; CC(O)OC1CN(CCC
    1NC(=O)Nc2cccc(c2)C(F)(F)F)Cc3ccccc3; FC
    (F)(F)c1cccc(c1)NC(=O)NC2C(OC(O)C)CN(CC2
    )Cc3ccccc3; C[CH](O)O[CH]1CN(CC[CH]1NC(=
    O)Nc2cccc(c2)C(F)(F)F)Cc3ccccc3    		 N-{(3S,4S)-1-benzyl-3-[(1S)-1-hydroxyethoxy]piperidin-4-yl}-N'-[3-(trifluoromethyl)phenyl]urea
    18517 DOK 1 C22 H24 Cl N O3 InChI=1S/C22H24ClNO3/c1-1
    5(2)20(16-7-9-17(23)10-8-
    16)21(25)24-13-11-22(12-1
    4-24)26-18-5-3-4-6-19(18)
    27-22/h3-10,15,20H,11-14H
    2,1-2H3/t20-/m0/s1;
    UDAMUOKENMUCKG-FQEVSTJZSA-N    		 CC(C)[C@H](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c
    4ccc(Cl)cc4; CC(C)[CH](C(=O)N1CCC2(CC1)O
    c3ccccc3O2)c4ccc(Cl)cc4; CC(C)C(c1ccc(cc
    1)Cl)C(=O)N2CCC3(CC2)Oc4ccccc4O3; CC(C)[
    C@@H](c1ccc(cc1)Cl)C(=O)N2CCC3(CC2)Oc4cc
    ccc4O3    		 (2~{S})-2-(4-chlorophenyl)-3-methyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
    18518 DOL
    CHEMBL1200937
    DB01764
    ZINC000003917540    		 9 C34 H50 N4 O9 S InChI=1S/C34H50N4O9S/c1-7
    -37(8-2)16-17-48(44,45)28
    -13-15-38-31(28)34(43)47-
    32(22(3)4)24(6)11-12-29(4
    1)35-14-9-10-23(5)18-25(3
    9)19-26(40)20-30-36-27(21
    -46-30)33(38)42/h9-12,18,
    21-22,24-25,28,31-32,39H,
    7-8,13-17,19-20H2,1-6H3,(
    H,35,41)/b10-9+,12-11+,23
    -18+/t24-,25-,28-,31-,32-
    /m1/s1;
    SUYRLXYYZQTJHF-VMBLUXKRSA-N    		 CCN(CC)CCS(=O)(=O)[C@@H]1CCN2[C@H]1C(=O)
    O[C@@H]([C@@H](\C=C\C(=O)NC/C=C/C(=C/[C@
    H](CC(=O)Cc3nc(co3)C2=O)O)/C)C)C(C)C; CC
    N(CC)CCS(=O)(=O)C1CCN2C1C(=O)OC(C(C=CC(=
    O)NCC=CC(=CC(CC(=O)Cc3nc(co3)C2=O)O)C)C)
    C(C)C; CCN(CC)CC[S](=O)(=O)[C@@H]1CCN2[C
    @H]1C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)
    NC/C=C/C(=C/[C@@H](O)CC(=O)Cc3occ(n3)C2=
    O)C; CCN(CC)CC[S](=O)(=O)[CH]1CCN2[CH]1C
    (=O)O[CH](C(C)C)[CH](C)C=CC(=O)NCC=CC(=C
    [CH](O)CC(=O)Cc3occ(n3)C2=O)C; O=S(=O)(C
    CN(CC)CC)C3CCN2C(=O)c1nc(oc1)CC(=O)CC(O)
    C=C(C=CCNC(=O)C=CC(C)C(OC(=O)C23)C(C)C)C    		 5-(2-DIETHYLAMINO-ETHANESULFONYL)-21-HYDROXY-10-ISOPROPYL-11,19-DIMETHYL-9,26-DIOXA-3,15,28-TRIAZA-TRICYCLO[23.2.1.00,255]OCTACOSA-1(27),12,17,19,25(28)-PENTAENE-2,8,14,23-TETRAONE;
    DALFOPRISTIN
    18519 DOM 0 C12 H22 O10 InChI=1S/C12H22O10/c13-2-
    5-8(17)9(18)10(19)12(21-5
    )22-11-4(15)1-7(16)20-6(1
    1)3-14/h4-19H,1-3H2/t4-,5
    -,6-,7+,8-,9+,10-,11+,12-
    /m1/s1;
    FDCIWBIYHZDLEG-AEEGTDTOSA-N    		 OC[CH]1O[CH](O[CH]2[CH](O)C[CH](O)O[CH]2
    CO)[CH](O)[CH](O)[CH]1O; O(C1C(OC(O)CC1O
    )CO)C2OC(C(O)C(O)C2O)CO; C1[C@H]([C@@H](
    [C@H](O[C@@H]1O)CO)O[C@@H]2[C@@H]([C@H](
    [C@@H]([C@H](O2)CO)O)O)O)O; C1C(C(C(OC1O
    )CO)OC2C(C(C(C(O2)CO)O)O)O)O; OC[C@H]1O[
    C@H](O[C@H]2[C@H](O)C[C@@H](O)O[C@@H]2CO
    )[C@H](O)[C@@H](O)[C@@H]1O    		 2'-DEOXYMALTOSE
    18520 DON
    ZINC000044003955    		 15 C6 H11 N3 O3 InChI=1S/C6H11N3O3/c7-5(6
    (11)12)2-1-4(10)3-9-8/h5,
    8H,1-3,7H2,(H,11,12)/t5-/
    m0/s1;
    CKRLZVNSTCQAJW-YFKPBYRVSA-N    		 C(CC(=O)CN=N)[C@@H](C(=O)O)N; N[C@@H](CC
    C(=O)CN=N)C(O)=O; C(CC(=O)CN=N)C(C(=O)O)
    N; N[CH](CCC(=O)CN=N)C(O)=O; O=C(O)C(N)C
    CC(=O)CN=[N@H]    		 6-DIAZENYL-5-OXO-L-NORLEUCINE;
    (S)-2-AMINO-6-DIAZENYL-5-OXOHEXANOIC ACID
    18521 DOO
    CHEMBL4165664
    ZINC000095921171    		 5 C22 H23 F N8 O InChI=1S/C22H23FN8O/c1-11
    -26-7-14(8-27-11)32-22-29
    -20-18(15-5-13(23)6-16(24
    -2)19(15)28-20)21(30-22)3
    1-9-12-3-4-25-17(12)10-31
    /h5-8,12,17,24-25H,3-4,9-
    10H2,1-2H3,(H,28,29,30)/t
    12-,17+/m1/s1;
    ACMIJDVJWLMBCX-PXAZEXFGSA-N    		 Cc1ncc(cn1)Oc2nc3c(c4cc(cc(c4[nH]3)NC)F)
    c(n2)N5CC6CCNC6C5; Fc4cc3c2c(nc(Oc1cnc(n
    c1)C)nc2nc3c(NC)c4)N6CC5CCNC5C6; CNc1cc(
    F)cc2c1[nH]c3nc(Oc4cnc(C)nc4)nc(N5C[C@H]
    6CCN[C@H]6C5)c23; Cc1ncc(cn1)Oc2nc3c(c4c
    c(cc(c4[nH]3)NC)F)c(n2)N5C[C@H]6CCN[C@H]
    6C5; CNc1cc(F)cc2c1[nH]c3nc(Oc4cnc(C)nc4
    )nc(N5C[CH]6CCN[CH]6C5)c23    		 6-fluoro-4-[(3aR,6aR)-hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-N-methyl-2-[(2-methylpyrimidin-5-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine
    18522 DOP
    ZINC000058631779    		 0 C16 H35 O4 P InChI=1S/C16H35O4P/c1-3-5
    -7-9-11-13-15-19-21(17,18
    )20-16-14-12-10-8-6-4-2/h
    3-16H2,1-2H3,(H,17,18);
    HTDKEJXHILZNPP-UHFFFAOYSA-N    		 CCCCCCCCOP(O)(=O)OCCCCCCCC; CCCCCCCCOP(=
    O)(O)OCCCCCCCC    		 DIOCTYLPHOSPHATE
    18523 DOQ
    CHEMBL1232313
    DB02852
    ZINC000003995581    		 23 C15 H21 N O6 InChI=1S/C15H21NO6/c1-8(4
    -3-5-9(2)14(19)20)11-7-16
    -13(15(21)22)10(11)6-12(1
    7)18/h3-5,9-11,13,16H,6-7
    H2,1-2H3,(H,17,18)(H,19,2
    0)(H,21,22)/b5-3+,8-4-/t9
    -,10+,11-,13+/m1/s1;
    VZFRNCSOCOPNDB-AOKDLOFSSA-N    		 O=C(O)C(/C=C/C=C(\C1C(C(C(=O)O)NC1)CC(=O
    )O)C)C; CC(C=CC=C(C)C1CNC(C1CC(=O)O)C(=O
    )O)C(=O)O; C[C@H](\C=C\C=C(\C)/[C@H]1CN[
    C@@H]([C@H]1CC(=O)O)C(=O)O)C(=O)O; C[CH]
    (C=CC=C(C)[CH]1CN[CH]([CH]1CC(O)=O)C(O)=
    O)C(O)=O; C[C@H](\C=C\C=C(\C)[C@H]1CN[C@
    @H]([C@H]1CC(O)=O)C(O)=O)C(O)=O    		 (2S,3S,4S)-2-CARBOXY-4-[(1Z,3E,5R)-5-CARBOXY-1-METHYL-1,3-HEXADIENYL]-3-PYRROLIDINEACETIC ACID;
    (2S,3S,4S)-3-CARBOXYMETHYL-4-[(1Z,3E,5R)-5-CARBOXY-1-METHYL-HEXA-1,3-DIENYL]-PYRROLIDINE-2-CARBOXYLIC ACID;
    DOMOIC ACID
    18524 DOR
    DB02129
    ZINC000003869850    		 38 C5 H6 N2 O4 InChI=1S/C5H6N2O4/c8-3-1-
    2(4(9)10)6-5(11)7-3/h2H,1
    H2,(H,9,10)(H2,6,7,8,11)/
    t2-/m0/s1;
    UFIVEPVSAGBUSI-REOHCLBHSA-N    		 C1[C@H](NC(=O)NC1=O)C(=O)O; C1C(NC(=O)NC
    1=O)C(=O)O; OC(=O)[CH]1CC(=O)NC(=O)N1; O
    C(=O)[C@@H]1CC(=O)NC(=O)N1; O=C(O)C1NC(=
    O)NC(=O)C1    		 (4S)-2,6-DIOXOHEXAHYDROPYRIMIDINE-4-CARBOXYLIC ACID;
    DIHYDROOROTIC ACID
    18525 DOS
    DB03492    		 2 C23 H19 N6 Os InChI=1S/2C10H8N2.C3H3N2.
    Os/c2*1-3-7-11-9(5-1)10-6
    -2-4-8-12-10;1-2-5-3-4-1;
    /h2*1-8H;1-3H;/q;;-1;+3;
    LHAHECCJWGXHOW-UHFFFAOYSA-N    		 [Os++]|1|2(|n3ccccc3c4ccccn|14)(|n5ccccc
    5c6ccccn|26)n7ccnc7; n1ccn(c1)[Os+2]73(n
    4c(c2ccccn23)cccc4)n5ccccc5c6ccccn67; c1
    cn(cn1)[Os+2]23([N]4=C(C=CC=C4)C5=CC=CC=
    [N]52)[N]6=CC=CC=C6C7=CC=CC=[N]37    		 DELTA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE OSMIUM (II)
    18526 DOT
    ZINC000058631591    		 2 C17 H21 N6 O13 P3 InChI=1S/C17H21N6O13P3/c1
    8-10-4-2-1-3-9(10)17(24)3
    4-11-5-13(23-8-22-14-15(1
    9)20-7-21-16(14)23)33-12(
    11)6-32-38(28,29)36-39(30
    ,31)35-37(25,26)27/h1-4,7
    -8,11-13H,5-6,18H2,(H,28,
    29)(H,30,31)(H2,19,20,21)
    (H2,25,26,27)/t11-,12+,13
    +/m0/s1;
    FIWKNPONGIOEHC-YNEHKIRRSA-N    		 Nc1ccccc1C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[
    P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n3cnc4c
    (N)ncnc34; c1ccc(c(c1)C(=O)O[C@H]2C[C@@H
    ](O[C@@H]2CO[P@](=O)(O)O[P@](=O)(O)OP(=O
    )(O)O)n3cnc4c3ncnc4N)N; O=P(O)(O)OP(=O)(
    O)OP(=O)(O)OCC4OC(n2cnc1c(ncnc12)N)CC4OC
    (=O)c3ccccc3N; c1ccc(c(c1)C(=O)OC2CC(OC2
    COP(=O)(O)OP(=O)(O)OP(=O)(O)O)n3cnc4c3nc
    nc4N)N; Nc1ccccc1C(=O)O[CH]2C[CH](O[CH]2
    CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n3cn
    c4c(N)ncnc34    		 3'ANTHRANILOYL-2'-DEOXY-ADENOSINE-5'-TRIPHOSPHATE
    18527 DOU 3 C11 H18 N5 O12 P3 InChI=1S/C11H18N5O12P3/c1
    2-9-6-10(14-2-13-9)16(3-1
    5-6)11-8(18)7(17)5(27-11)
    1-26-29(19,20)4-30(21,22)
    28-31(23,24)25/h2-3,5,7-8
    ,11,17-18H,1,4H2,(H,19,20
    )(H,21,22)(H2,12,13,14)(H
    2,23,24,25);
    CAWZRIXWFRFUQB-UHFFFAOYSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(CP(
    =O)(O)OP(=O)(O)O)O)O)O)N; Nc1ncnc2n(cnc1
    2)[C@@H]3O[C@@H](CO[P](O)(=O)C[P](O)(=O)
    O[P](O)(O)=O)[C@@H](O)[C@H]3O; c1nc(c2c(
    n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO
    P(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O)N; Nc1nc
    nc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C[P](O
    )(=O)O[P](O)(O)=O)[CH](O)[CH]3O    		 [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-[[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid
    18528 DOV
    ZINC000263620493    		 0 C21 H37 F N6 O InChI=1S/C21H37FN6O/c1-27
    -7-9-28(10-8-27)12-5-6-14
    -16(11-12)25-20(24-14)18-
    19(23)17-13(22)3-2-4-15(1
    7)26-21(18)29/h12-20,24-2
    5H,2-11,23H2,1H3,(H,26,29
    )/t12-,13+,14-,15-,16-,17
    -,18+,19+,20-/m1/s1;
    HATMFZFUHYYCLT-ABUDFIOWSA-N    		 CN1CCN(CC1)[C@@H]2CC[C@@H]3[C@@H](C2)N[C
    @@H](N3)[C@@H]4[C@H]([C@H]5[C@@H](CCC[C@
    @H]5F)NC4=O)N; CN1CCN(CC1)[CH]2CC[CH]3N[
    CH](N[CH]3C2)[CH]4[CH](N)[CH]5[CH](F)CCC
    [CH]5NC4=O; FC1CCCC2NC(=O)C(C(N)C12)C3NC
    5C(N3)CC(N4CCN(CC4)C)CC5; CN1CCN(CC1)[C@
    @H]2CC[C@H]3N[C@H](N[C@@H]3C2)[C@@H]4[C@
    @H](N)[C@@H]5[C@@H](F)CCC[C@H]5NC4=O; CN
    1CCN(CC1)C2CCC3C(C2)NC(N3)C4C(C5C(CCCC5F
    )NC4=O)N    		 1-amino-5-fluoro-3-(6-(4-methylpiperazin-1-yl)-1h-benzo[D]imidazol-2-yl)quinolin-2(1H)-one
    18529 DOW 24 C20 H36 N5 O11 P InChI=1S/C20H36N5O11P/c1-
    7-14(26)9(8(3-25-7)6-34-3
    7(31,32)33)4-24-5-12-16(2
    8)17(29)13(23)20(35-12)36
    -19-11(22)2-10(21)15(27)1
    8(19)30/h3,10-13,15-20,24
    ,26-30H,2,4-6,21-23H2,1H3
    ,(H2,31,32,33)/t10-,11+,1
    2-,13-,15+,16-,17-,18-,19
    -,20-/m1/s1;
    YAANPRCSTYUZOJ-GMRNZWOESA-N    		 OP(O)(=O)OCc1c(c(O)c(C)nc1)CNCC2C(O)C(C(
    C(O2)OC3C(C(C(CC3N)N)O)O)N)O; Cc1ncc(CO[
    P](O)(O)=O)c(CNC[CH]2O[CH](O[CH]3[CH](N)
    C[CH](N)[CH](O)[CH]3O)[CH](N)[CH](O)[CH]
    2O)c1O; Cc1ncc(CO[P](O)(O)=O)c(CNC[C@H]2
    O[C@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](
    O)[C@H]3O)[C@H](N)[C@@H](O)[C@@H]2O)c1O;
    Cc1c(c(c(cn1)COP(=O)(O)O)CNCC2C(C(C(C(O
    2)OC3C(CC(C(C3O)O)N)N)N)O)O)O; Cc1c(c(c(
    cn1)COP(=O)(O)O)CNC[C@@H]2[C@H]([C@@H]([
    C@H]([C@H](O2)O[C@@H]3[C@H](C[C@H]([C@@H
    ]([C@H]3O)O)N)N)N)O)O)O    		 (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2-amino-2,6-dideoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-alpha-D-glucopyranoside
    18530 DOX 0 C4 H8 O2 InChI=1/C4H8O2/c1-2-6-4-3
    -5-1/h1-4H2;
    RYHBNJHYFVUHQT-UHFFFAOYAN    		 C1COCCO1; O1CCOCC1 DIOXANE
    18531 DOY
    ZINC000000085009    		 2 C17 H15 N O3 S InChI=1S/C17H15NO3S/c19-1
    6-10-15(12-6-2-1-3-7-12)2
    2-14-9-5-4-8-13(14)18(16)
    11-17(20)21/h1-9,15H,10-1
    1H2,(H,20,21)/t15-/m0/s1;
    FGIBWKPQWXRUBP-HNNXBMFYSA-N    		 c1ccc(cc1)C2CC(=O)N(c3ccccc3S2)CC(=O)O;
    c1ccc(cc1)[C@@H]2CC(=O)N(c3ccccc3S2)CC(=
    O)O; OC(=O)CN1C(=O)C[C@H](Sc2ccccc12)c3c
    cccc3; O=C(O)CN2c3c(SC(c1ccccc1)CC2=O)cc
    cc3; OC(=O)CN1C(=O)C[CH](Sc2ccccc12)c3cc
    ccc3    		 [(2S)-4-oxo-2-phenyl-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]acetic acid
    18532 DOZ 2 C2 H7 N O Zn InChI=1S/C2H6N.H2O.Zn/c1-
    3-2;;/h1-2H3;1H2;/q-1;;+2
    /p-1;
    CDZLGJBBWRJQTP-UHFFFAOYSA-M    		 O[Zn]N(C)C; CN(C)[Zn]O (dimethylamino)(hydroxy)zinc';
    zinc hydroxide dimethylazanide
    18533 DP 0 C10 H14 N5 O7 P InChI=1S/C10H14N5O7P/c11-
    8-12-9-14(1-2-15(9)10(17)
    13-8)7-3-5(16)6(22-7)4-21
    -23(18,19)20/h1-2,5-7,16H
    ,3-4H2,(H2,11,13,17)(H2,1
    8,19,20)/t5-,6+,7+/m0/s1;
    DRTOAYSVOYBQME-RRKCRQDMSA-N    		 C1[C@@H]([C@H](O[C@H]1N2C=CN3C2=NC(=NC3=
    O)N)COP(=O)(O)O)O; NC1=NC(=O)N2C=CN([CH]
    3C[CH](O)[CH](CO[P](O)(O)=O)O3)C2=N1; C1
    C(C(OC1N2C=CN3C2=NC(=NC3=O)N)COP(=O)(O)O
    )O; NC1=NC(=O)N2C=CN([C@H]3C[C@H](O)[C@@
    H](CO[P](O)(O)=O)O3)C2=N1    		 [(2~{R},3~{S},5~{R})-5-(2-azanyl-4-oxidanylidene-imidazo[1,2-a][1,3,5]triazin-8-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
    18534 DP0
    CHEMBL8821
    ZINC000001530618    		 2 C21 H29 N3 O InChI=1S/C21H29N3O/c1-16(
    2)24(17(3)4)15-13-21(20(2
    2)25,18-10-6-5-7-11-18)19
    -12-8-9-14-23-19/h5-12,14
    ,16-17H,13,15H2,1-4H3,(H2
    ,22,25)/t21-/m0/s1;
    UVTNFZQICZKOEM-NRFANRHFSA-N    		 CC(C)N(CCC(c1ccccc1)(c2ccccn2)C(=O)N)C(C
    )C; CC(C)N(CC[C@](C(N)=O)(c1ccccc1)c2ccc
    cn2)C(C)C; CC(C)N(CC[C@](c1ccccc1)(c2ccc
    cn2)C(=O)N)C(C)C; O=C(N)C(c1ncccc1)(c2cc
    ccc2)CCN(C(C)C)C(C)C; CC(C)N(CC[C](C(N)=
    O)(c1ccccc1)c2ccccn2)C(C)C    		 Disopyramide;
    (2S)-4-(dipropan-2-ylamino)-2-phenyl-2-(pyridin-2-yl)butanamide
    18535 DP1
    CHEMBL44833
    DB01821
    ZINC000012501145    		 10 C10 H22 N8 O4 InChI=1S/C10H22N8O4/c11-4
    -3-7(8(13)19)16-9(20)6(12
    )2-1-5-15-10(14)17-18(21)
    22/h6-7H,1-5,11-12H2,(H2,
    13,19)(H,16,20)(H3,14,15,
    17)/t6-,7-/m0/s1;
    KUZKVXUOMSVPOA-BQBZGAKWSA-N    		 [O-][N+](=O)NC(=[N@H])NCCCC(C(=O)NC(C(=O
    )N)CCN)N; C(CC(C(=O)NC(CCN)C(=O)N)N)CNC(
    =N)N[N+](=O)[O-]; C(C[C@@H](C(=O)N[C@@H]
    (CCN)C(=O)N)N)CNC(=N)N[N+](=O)[O-]; NCC[
    CH](NC(=O)[CH](N)CCCNC(=N)N[N+]([O-])=O)
    C(N)=O; NCC[C@H](NC(=O)[C@@H](N)CCCNC(=N
    )N[N+]([O-])=O)C(N)=O    		 L-N(OMEGA)-NITROARGININE-2,4-L-DIAMINOBUTYRIC AMIDE
    18536 DP2 4 C12 H28 N8 O4 InChI=1S/C12H28N8O4/c13-6
    -2-1-4-8(14)11(22)18-9(10
    (15)21)5-3-7-17-12(16)19-
    20(23)24/h8-9,23-24H,1-7,
    13-14H2,(H2,15,21)(H,18,2
    2)(H3,16,17,19)/t8-,9-/m1
    /s1;
    VKBOUZQMRKGFCB-RKDXNWHRSA-N    		 C(CCN)C[C@H](C(=O)N[C@H](CCCNC(=N)NN(O)O
    )C(=O)N)N; C(CCN)CC(C(=O)NC(CCCNC(=N)NN(
    O)O)C(=O)N)N; NCCCC[C@@H](N)C(=O)N[C@H](
    CCCNC(=N)NN(O)O)C(N)=O; O=C(N)C(NC(=O)C(
    N)CCCCN)CCCNC(=[N@H])NN(O)O; NCCCC[CH](N
    )C(=O)N[CH](CCCNC(=N)NN(O)O)C(N)=O    		 L-LYSYL-N~5~-[(Z)-(2,2-DIHYDROXYHYDRAZINO)(IMINO)METHYL]-L-ORNITHINAMIDE;
    D-LYSINE-D-NITROARGININE AMIDE
    18537 DP3
    CHEMBL227937
    DB02027
    ZINC000001662969    		 4 C8 H21 N7 O2 InChI=1S/C8H21N7O2/c9-3-5
    -12-6-7(10)2-1-4-13-8(11)
    14-15(16)17/h7,12H,1-6,9-
    10H2,(H3,11,13,14)/t7-/m0
    /s1;
    RMSWBHUVFNFNIZ-ZETCQYMHSA-N    		 NCCNC[C@@H](N)CCCNC(=N)N[N+]([O-])=O; NC
    CNC[CH](N)CCCNC(=N)N[N+]([O-])=O; C(CC(C
    NCCN)N)CNC(=N)N[N+](=O)[O-]; C(C[C@@H](C
    NCCN)N)CNC(=N)N[N+](=O)[O-]; [O-][N+](=O
    )NC(=[N@H])NCCCC(N)CNCCN    		 N-{(4S)-4-AMINO-5-[(2-AMINOETHYL)AMINO]PENTYL}-N'-NITROGUANIDINE
    18538 DP4
    DB07672    		 8 C14 H23 N O Si InChI=1S/C14H23NOSi/c1-15
    (16)11-9-14(10-12-15)17(2
    ,3)13-7-5-4-6-8-13/h4-8,1
    4H,9-12H2,1-3H3/t14-,15+;
    HDJXTRKZEHHECC-GASCZTMLSA-N    		 C[N@+]1([O-])CC[C@H](CC1)[Si](C)(C)c2ccc
    cc2; C[N+]1(CCC(CC1)[Si](C)(C)c2ccccc2)[
    O-]; [O-][N+]2(CCC([Si](c1ccccc1)(C)C)CC
    2)C; C[N+]1([O-])CC[CH](CC1)[Si](C)(C)c2
    ccccc2    		 (1s,4s)-4-[dimethyl(phenyl)silyl]-1-methylpiperidine 1-oxide
    18539 DP5 0 C18 H32 O12 S4 InChI=1S/C18H32O12S4/c19-
    1-4-13(31)7(22)11(26)17(2
    9-4)34-15-6(3-21)30-18(12
    (27)9(15)24)33-14-5(2-20)
    28-16(32)10(25)8(14)23/h4
    -27,31-32H,1-3H2/t4-,5-,6
    -,7-,8-,9-,10-,11-,12-,13
    -,14-,15-,16+,17+,18+/m1/
    s1;
    WBVXJPVNEKGLBK-FBMSAYSMSA-N    		 C(C1C(C(C(C(O1)SC2C(OC(C(C2O)O)SC3C(OC(C
    (C3O)O)S)CO)CO)O)O)S)O; OC[C@H]1O[C@@H](
    S[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2C
    O)S[C@H]3[C@H](O)[C@@H](O)[C@H](S)O[C@@H
    ]3CO)[C@H](O)[C@@H](O)[C@@H]1S; S(C1C(OC
    (S)C(O)C1O)CO)C3OC(C(SC2OC(CO)C(S)C(O)C2
    O)C(O)C3O)CO; OC[CH]1O[CH](S[CH]2[CH](O)
    [CH](O)[CH](O[CH]2CO)S[CH]3[CH](O)[CH](O
    )[CH](S)O[CH]3CO)[CH](O)[CH](O)[CH]1S; C
    ([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)S[C
    @@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)S[C@@
    H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)S)CO)CO
    )O)O)S)O    		 1,4-DIMERCAPTO-ALPHA-D-GLUCOPYRANOSYL-(1-4)-S-1,4-DIMERCAPTO-BETA-D-GLUCOPYRANOSYL-(1-4)-S-1,4-DIMERCAPTO-BETA-D-GLUCOP YRANOSE
    18540 DP6
    CHEMBL235881
    ZINC000008216889    		 31 C6 H14 O10 P2 InChI=1S/C6H14O10P2/c1-6(
    9,4-5(7)8)2-3-15-18(13,14
    )16-17(10,11)12/h9H,2-4H2
    ,1H3,(H,7,8)(H,13,14)(H2,
    10,11,12)/t6-/m1/s1;
    SIGQQUBJQXSAMW-ZCFIWIBFSA-N    		 C[C@@](CCO[P@@](=O)(O)OP(=O)(O)O)(CC(=O)
    O)O; O=P(OP(=O)(OCCC(O)(C)CC(=O)O)O)(O)O
    ; CC(CCOP(=O)(O)OP(=O)(O)O)(CC(=O)O)O; C
    [C@@](O)(CCO[P@](O)(=O)O[P](O)(O)=O)CC(O
    )=O; C[C](O)(CCO[P](O)(=O)O[P](O)(O)=O)C
    C(O)=O    		 (3R)-3-HYDROXY-5-{[(R)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}-3-METHYLPENTANOIC ACID
    18541 DP7
    CHEMBL290376
    ZINC000169746432    		 1 C21 H33 B N6 O5 InChI=1S/C21H33BN6O5/c1-1
    4(29)26-16(13-15-7-3-2-4-
    8-15)20(31)28-12-6-9-17(2
    8)19(30)27-18(22(32)33)10
    -5-11-25-21(23)24/h2-4,7-
    8,16-18,32-33H,5-6,9-13H2
    ,1H3,(H,26,29)(H,27,30)(H
    4,23,24,25)/t16-,17+,18+/
    m1/s1;
    FXFYPTZERULUBS-SQNIBIBYSA-N    		 [H]/N=C(/N)\NCCC[C@@H](B(O)O)NC(=O)[C@@H
    ]1CCCN1C(=O)[C@@H](Cc2ccccc2)NC(=O)C; O=
    C(NC(B(O)O)CCCNC(=[N@H])N)C2N(C(=O)C(NC(
    =O)C)Cc1ccccc1)CCC2; [H]N=C(N)NCCCC(B(O)
    O)NC(=O)C1CCCN1C(=O)C(Cc2ccccc2)NC(=O)C;
    CC(=O)N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2
    C(=O)N[C@@H](CCCNC(N)=N)B(O)O; CC(=O)N[C
    H](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](C
    CCNC(N)=N)B(O)O    		 AC-(D)PHE-PRO-BOROARG-OH
    18542 DP8
    CHEMBL3921982
    ZINC000215992969    		 1 C16 H19 N O2 InChI=1S/C16H19NO2/c1-17(
    2)12-13-18-14-8-10-16(11-
    9-14)19-15-6-4-3-5-7-15/h
    3-11H,12-13H2,1-2H3;
    INAQPAUETXGHJF-UHFFFAOYSA-N    		 O(c2ccc(Oc1ccccc1)cc2)CCN(C)C; CN(C)CCOc
    1ccc(cc1)Oc2ccccc2; CN(C)CCOc1ccc(Oc2ccc
    cc2)cc1    		 N,N-dimethyl-2-(4-phenoxyphenoxy)ethanamine
    18543 DP9
    CHEMBL228077
    DB02077
    ZINC000013531446    		 12 C11 H22 N8 O4 InChI=1S/C11H22N8O4/c12-7
    (2-1-3-15-11(14)18-19(22)
    23)10(21)17-6-4-8(9(13)20
    )16-5-6/h6-8,16H,1-5,12H2
    ,(H2,13,20)(H,17,21)(H3,1
    4,15,18)/t6-,7+,8+/m1/s1;
    IUFRDGFKAVLPFZ-CSMHCCOUSA-N    		 N[CH](CCCNC(=N)N[N+]([O-])=O)C(=O)N[CH]1
    CN[CH](C1)C(N)=O; N[C@@H](CCCNC(=N)N[N+]
    ([O-])=O)C(=O)N[C@H]1CN[C@@H](C1)C(N)=O;
    C1C(CNC1C(=O)N)NC(=O)C(CCCNC(=N)N[N+](=
    O)[O-])N; C1[C@H](CN[C@@H]1C(=O)N)NC(=O)
    [C@H](CCCNC(=N)N[N+](=O)[O-])N; O=C(NC1C
    C(C(=O)N)NC1)C(N)CCCNC(=[N@H])N[N+]([O-]
    )=O    		 L-N(OMEGA)-NITROARGININE-(4R)-AMINO-L-PROLINE AMIDE
    18544 DPA
    ZINC000008206471    		 0 C13 H15 N O5 InChI=1S/C13H15NO5/c1-8(1
    7-2)13(16)14-10-6-12(19-4
    )11(18-3)5-9(10)7-15/h5-7
    H,1H2,2-4H3,(H,14,16);
    RAMLKCJDRRPGLL-UHFFFAOYSA-N    		 COc1cc(c(cc1OC)NC(=O)C(=C)OC)C=O; COC(=C
    )C(=O)Nc1cc(OC)c(OC)cc1C=O; O=C(C(\OC)=C
    )Nc1cc(OC)c(OC)cc1C=O    		 4,5-DIMETHOXY-N-(2'-METHOXYPROPENOYL ANTHRANILATE)
    18545 DPB
    DB02217
    ZINC000012501733    		 1 C17 H19 N2 O8 P InChI=1S/C17H19N2O8P/c1-1
    0-8-19(16(21)18-15(10)20)
    14-7-12-13(26-14)9-25-17(
    27-12,28(22,23)24)11-5-3-
    2-4-6-11/h2-6,8,12-14H,7,
    9H2,1H3,(H,18,20,21)(H2,2
    2,23,24)/t12-,13-,14-,17-
    /m0/s1;
    WTZFKHNHHRPQOU-WSMBLCCSSA-N    		 O=C1C(=CN(C(=O)N1)C4OC2C(OC(OC2)(c3ccccc
    3)P(=O)(O)O)C4)C; CC1=CN(C(=O)NC1=O)C2CC
    3C(O2)COC(O3)(c4ccccc4)P(=O)(O)O; CC1=CN
    ([CH]2C[CH]3O[C](OC[CH]3O2)(c4ccccc4)[P]
    (O)(O)=O)C(=O)NC1=O; CC1=CN([C@@H]2C[C@@
    H]3O[C@@](OC[C@@H]3O2)(c4ccccc4)[P](O)(O
    )=O)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)[C@@H]
    2C[C@H]3[C@@H](O2)CO[C@](O3)(c4ccccc4)P(
    =O)(O)O    		 (S)-1-[2'-DEOXY-3',5'-O-(1-PHOSPHONO)BENZYLIDENE-B-D-THREO-PENTOFURANOSYL]THYMINE;
    DPB-T
    18546 DPC
    CHEMBL73669
    ZINC000003929021    		 3 C20 H27 N3 O5 InChI=1S/C20H27N3O5/c1-3-
    10-23(11-9-14-7-5-4-6-8-1
    4)19(25)18-17(22-13(2)24)
    15(21)12-16(28-18)20(26)2
    7/h4-8,12,15,17-18H,3,9-1
    1,21H2,1-2H3,(H,22,24)(H,
    26,27)/t15-,17+,18+/m0/s1;
    ZNRGSYNQOLEMKF-CGTJXYLNSA-N    		 CCCN(CCc1ccccc1)C(=O)C2C(C(C=C(O2)C(=O)O
    )N)NC(=O)C; CCCN(CCc1ccccc1)C(=O)[C@H]2[
    C@@H]([C@H](C=C(O2)C(=O)O)N)NC(=O)C; CCC
    N(CCc1ccccc1)C(=O)[CH]2OC(=C[CH](N)[CH]2
    NC(C)=O)C(O)=O; O=C(O)C=2OC(C(=O)N(CCc1c
    cccc1)CCC)C(NC(=O)C)C(N)C=2; CCCN(CCc1cc
    ccc1)C(=O)[C@@H]2OC(=C[C@H](N)[C@H]2NC(C
    )=O)C(O)=O    		 5-ACETYLAMINO-4-AMINO-6-(PHENETHYL-PROPYL-CARBAMOYL)-5,6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC ACID
    18547 DPD
    CHEMBL495235
    ZINC000033922525    		 5 C34 H48 N2 O2 InChI=1S/C34H48N2O2/c1-4-
    6-25-37-33-20-19-31(27-34
    (33)38-26-7-5-2)28(3)36-2
    3-14-22-35-24-21-32(29-15
    -10-8-11-16-29)30-17-12-9
    -13-18-30/h8-13,15-20,27-
    28,32,35-36H,4-7,14,21-26
    H2,1-3H3/t28-/m1/s1;
    VSFIKHFVWBEFKU-MUUNZHRXSA-N    		 CCCCOc1ccc(cc1OCCCC)[C@@H](C)NCCCNCCC(c2
    ccccc2)c3ccccc3; CCCCOc1ccc(cc1OCCCC)C(C
    )NCCCNCCC(c2ccccc2)c3ccccc3; CCCCOc1ccc(
    cc1OCCCC)[CH](C)NCCCNCCC(c2ccccc2)c3cccc
    c3; O(c1cc(ccc1OCCCC)C(NCCCNCCC(c2ccccc2
    )c3ccccc3)C)CCCC    		 N-(3,3,-DIPHENYLPROPYL)-N'-[1-R-(2 3,4-BIS-BUTOXYPHENYL)-ETHYL]-PROPYLENEDIAMINE
    18548 DPE
    ZINC000058631999    		 1 C12 H27 O2 P InChI=1S/C12H27O2P/c1-3-4
    -5-6-7-8-9-10-11-12-15(13
    )14-2/h15H,3-12H2,1-2H3;
    FYHIOSOXVZDSJI-UHFFFAOYSA-N    		 O=P(OC)CCCCCCCCCCC; CCCCCCCCCCC[PH](=O)O
    C; CCCCCCCCCCCP(=O)OC; CCCCCCCCCCC[P@@H]
    (=O)OC    		 N-UNDECANYLPHOSPHONATE METHYL ESTER GROUP
    18549 DPF
    CHEMBL1232324
    ZINC000001530488    		 23 C4 H11 O4 P InChI=1S/C4H11O4P/c1-3-7-
    9(5,6)8-4-2/h3-4H2,1-2H3,
    (H,5,6);
    UCQFCFPECQILOL-UHFFFAOYSA-N    		 CCOP(=O)(O)OCC; CCO[P](O)(=O)OCC; O=P(O)
    (OCC)OCC    		 DIETHYL HYDROGEN PHOSPHATE
    18550 DPG
    ZINC000098208808    		 0 C46 H96 O11 P2 InChI=1S/C46H96O11P2/c1-3
    7(2)17-11-19-39(5)21-13-2
    3-41(7)25-15-27-43(9)29-3
    1-53-35-46(36-57-59(51,52
    )56-34-45(47)33-55-58(48,
    49)50)54-32-30-44(10)28-1
    6-26-42(8)24-14-22-40(6)2
    0-12-18-38(3)4/h37-47H,11
    -36H2,1-10H3,(H,51,52)(H2
    ,48,49,50)/t39-,40-,41+,4
    2+,43-,44-,45-,46+/m0/s1;
    TZXJQSKPTCRGCA-QVBLKRSVSA-N    		 CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(COP(=O)(
    O)OCC(COP(=O)(O)O)O)OCCC(C)CCCC(C)CCCC(C
    )CCCC(C)C; CC(C)CCC[CH](C)CCC[CH](C)CCC[
    CH](C)CCOC[CH](CO[P](O)(=O)OC[CH](O)CO[P
    ](O)(O)=O)OCC[CH](C)CCC[CH](C)CCC[CH](C)
    CCCC(C)C; CC(C)CCC[C@H](C)CCC[C@@H](C)CC
    C[C@H](C)CCOC[C@H](CO[P@@](O)(=O)OC[C@@H
    ](O)CO[P](O)(O)=O)OCC[C@@H](C)CCC[C@H](C
    )CCC[C@@H](C)CCCC(C)C; CC(C)CCC[C@H](C)C
    CC[C@@H](C)CCC[C@H](C)CCOC[C@H](CO[P@](=
    O)(O)OC[C@H](COP(=O)(O)O)O)OCC[C@@H](C)C
    CC[C@H](C)CCC[C@@H](C)CCCC(C)C; O=P(O)(O
    )OCC(O)COP(=O)(O)OCC(OCCC(CCCC(C)CCCC(C)
    CCCC(C)C)C)COCCC(C)CCCC(C)CCCC(C)CCCC(C)
    C    		 PHOSPHORIC ACID 2,3-BIS-(3,7,11,15-TETRAMETHYL-HEXADECYLOXY)-PROPYL ESTER 2-HYDROXO-3-PHOSPHONOOXY-PROPYL ESTER;
    DPHPG
    18551 DPH 0 C10 H12 O2 InChI=1S/C10H12O2/c1-8(10
    (11)12)7-9-5-3-2-4-6-9/h2
    -6,8H,7H2,1H3,(H,11,12)/t
    8-/m0/s1;
    MCIIDRLDHRQKPH-QMMMGPOBSA-N    		 C[CH](Cc1ccccc1)C(O)=O; CC(Cc1ccccc1)C(=
    O)O; C[C@@H](Cc1ccccc1)C(=O)O; C[C@@H](C
    c1ccccc1)C(O)=O; O=C(O)C(C)Cc1ccccc1    		 DEAMINO-METHYL-PHENYLALANINE
    18552 DPJ
    CHEMBL1232328
    DB07674
    ZINC000001565280    		 4 C4 H11 O3 P S InChI=1S/C4H11O3PS/c1-3-6
    -8(5,9)7-4-2/h3-4H2,1-2H3
    ,(H,5,9);
    PKUWKAXTAVNIJR-UHFFFAOYSA-N    		 CCOP(=S)(O)OCC; S=P(O)(OCC)OCC; CCO[P](O
    )(=S)OCC    		 O,O-DIETHYL HYDROGEN THIOPHOSPHATE
    18553 DPK
    DB04677
    ZINC000012504460    		 2 C13 H19 N InChI=1S/C13H19N/c1-4-10-
    14(3)12(2)11-13-8-6-5-7-9
    -13/h4-9,12H,1,10-11H2,2-
    3H3/t12-/m1/s1;
    BVYBGDRWIWQPOV-GFCCVEGCSA-N    		 C[CH](Cc1ccccc1)N(C)CC=C; C[C@H](Cc1cccc
    c1)N(C)CC=C; N(C(Cc1ccccc1)C)(C\C=C)C; C
    C(Cc1ccccc1)N(C)CC=C    		 DEPRENYL;
    N-METHYL-N-[(1R)-1-METHYL-2-PHENYLETHYL]PROP-2-EN-1-AMINE
    18554 DPL
    ZINC000000901173    		 0 C5 H7 N O3 InChI=1S/C5H7NO3/c7-3-1-4
    (5(8)9)6-2-3/h4,6H,1-2H2,
    (H,8,9)/t4-/m0/s1;
    HFXAFXVXPMUQCQ-BYPYZUCNSA-N    		 C1[C@H](NCC1=O)C(=O)O; OC(=O)[CH]1CC(=O)
    CN1; O=C(O)C1NCC(=O)C1; C1C(NCC1=O)C(=O)
    O; OC(=O)[C@@H]1CC(=O)CN1    		 4-OXOPROLINE
    18555 DPM
    DB04517
    ZINC000015277485    		 21 C20 H24 N2 O8 InChI=1S/C20H24N2O8/c1-10
    -13(6-19(27)28)12(3-5-18(
    25)26)16(22-10)8-15-14(7-
    20(29)30)11(9-21-15)2-4-1
    7(23)24/h9,21-22H,2-8H2,1
    H3,(H,23,24)(H,25,26)(H,2
    7,28)(H,29,30);
    LCAXMKQKEYTFDM-UHFFFAOYSA-N    		 Cc1[nH]c(Cc2[nH]cc(CCC(O)=O)c2CC(O)=O)c(
    CCC(O)=O)c1CC(O)=O; Cc1c(c(c([nH]1)Cc2c(
    c(c[nH]2)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O
    )O; O=C(O)Cc1c(ncc1CCC(=O)O)Cc2c(c(c(n2)
    C)CC(=O)O)CCC(=O)O    		 3-[5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid;
    DIPYRROMETHANE COFACTOR
    18556 DPN
    CHEMBL379630
    DB02556
    ZINC000000001927    		 15 C9 H11 N O2 InChI=1S/C9H11NO2/c10-8(9
    (11)12)6-7-4-2-1-3-5-7/h1
    -5,8H,6,10H2,(H,11,12)/t8
    -/m1/s1;
    COLNVLDHVKWLRT-MRVPVSSYSA-N    		 c1ccc(cc1)C[C@H](C(=O)O)N; N[CH](Cc1cccc
    c1)C(O)=O; c1ccc(cc1)CC(C(=O)O)N; O=C(O)
    C(N)Cc1ccccc1; N[C@H](Cc1ccccc1)C(O)=O    		 D-PHENYLALANINE
    18557 DPO 17 O7 P2 InChI=1S/H4O7P2/c1-8(2,3)
    7-9(4,5)6/h(H2,1,2,3)(H2,
    4,5,6)/p-4;
    XPPKVPWEQAFLFU-UHFFFAOYSA-J    		 [O-][P]([O-])(=O)O[P]([O-])([O-])=O; [O-
    ]P(=O)([O-])OP(=O)([O-])[O-]; [O-]P([O-]
    )(=O)OP([O-])([O-])=O    		 DIPHOSPHATE
    18558 DPP
    CHEMBL103247
    ZINC000019363628    		 2 C3 H8 N2 O2 InChI=1S/C3H8N2O2/c4-1-2(
    5)3(6)7/h2H,1,4-5H2,(H,6,
    7)/t2-/m0/s1;
    PECYZEOJVXMISF-REOHCLBHSA-N    		 C([C@@H](C(=O)O)N)N; NC[CH](N)C(O)=O; NC
    [C@H](N)C(O)=O; O=C(O)C(N)CN; C(C(C(=O)O
    )N)N    		 DIAMINOPROPANOIC ACID
    18559 DPQ
    ZINC000058632927    		 0 C9 H11 N O4 InChI=1S/C9H11NO4/c10-6(9
    (13)14)3-5-1-2-7(11)8(12)
    4-5/h2,4,6,11H,1,3,10H2,(
    H,13,14)/t6-/m0/s1;
    WVLZCYURJPAARZ-LURJTMIESA-N    		 N[CH](CC1=CC(=O)C(=CC1)O)C(O)=O; O=C1C=C
    (CC(C(=O)O)N)CC=C1O; C1C=C(C(=O)C=C1C[C@
    @H](C(=O)O)N)O; N[C@@H](CC1=CC(=O)C(=CC1
    )O)C(O)=O; C1C=C(C(=O)C=C1CC(C(=O)O)N)O    		 (S)-2-AMINO-3-(4-HYDROXY-3-OXOCYCLOHEXA-1,4-DIENYL)PROPANOIC ACID
    18560 DPR
    CHEMBL80257
    DB02853
    ZINC000000895071    		 5 C5 H9 N O2 InChI=1S/C5H9NO2/c7-5(8)4
    -2-1-3-6-4/h4,6H,1-3H2,(H
    ,7,8)/t4-/m1/s1;
    ONIBWKKTOPOVIA-SCSAIBSYSA-N    		 C1C[C@@H](NC1)C(=O)O; OC(=O)[CH]1CCCN1;
    C1CC(NC1)C(=O)O; OC(=O)[C@H]1CCCN1; O=C(
    O)C1NCCC1    		 D-PROLINE
    18561 DPS
    CHEMBL91649
    DB02449
    ZINC000003827526    		 2 C28 H29 N3 O4 S InChI=1S/C28H29N3O4S/c32-
    28(33)27(18-22-19-29-26-9
    -5-4-8-25(22)26)30-36(34,
    35)24-12-10-23(11-13-24)3
    1-16-14-21(15-17-31)20-6-
    2-1-3-7-20/h1-13,19,21,27
    ,29-30H,14-18H2,(H,32,33)
    /t27-/m0/s1;
    ULOTXPTWJAUGGE-MHZLTWQESA-N    		 c1ccc(cc1)C2CCN(CC2)c3ccc(cc3)S(=O)(=O)N
    C(Cc4c[nH]c5c4cccc5)C(=O)O; c1ccc(cc1)C2
    CCN(CC2)c3ccc(cc3)S(=O)(=O)N[C@@H](Cc4c[
    nH]c5c4cccc5)C(=O)O; OC(=O)[C@H](Cc1c[nH
    ]c2ccccc12)N[S](=O)(=O)c3ccc(cc3)N4CCC(C
    C4)c5ccccc5; O=C(O)C(NS(=O)(=O)c1ccc(cc1
    )N3CCC(c2ccccc2)CC3)Cc5c4ccccc4nc5; OC(=
    O)[CH](Cc1c[nH]c2ccccc12)N[S](=O)(=O)c3c
    cc(cc3)N4CCC(CC4)c5ccccc5    		 3-(1H-INDOL-3-YL)-2-[4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-PROPIONIC ACID
    18562 DPT
    CHEMBL593442
    DB02586
    ZINC000000120461    		 0 C14 H12 N2 InChI=1S/C14H12N2/c1-9-5-
    7-15-13-11(9)3-4-12-10(2)
    6-8-16-14(12)13/h3-8H,1-2
    H3;
    JIVLDFFWTQYGSR-UHFFFAOYSA-N    		 Cc1ccnc2c1ccc3c2nccc3C; Cc1ccnc2c1ccc3c(
    C)ccnc23; n1c3c(c(cc1)C)ccc2c(ccnc23)C    		 4,7-DIMETHYL-[1,10]PHENANTHROLINE
    18563 DPU
    DB02927
    ZINC000002046974    		 1 C10 H21 N2 O7 P InChI=1S/C10H21N2O7P/c1-7
    (11)8(5-3-2-4-6-9(13)14)1
    2-10(15)19-20(16,17)18/h7
    -8H,2-6,11H2,1H3,(H,12,15
    )(H,13,14)(H2,16,17,18)/t
    7-,8+/m0/s1;
    UJJZZEABROBUCE-JGVFFNPUSA-N    		 CC(C(CCCCCC(=O)O)NC(=O)OP(=O)(O)O)N; C[C
    H](N)[CH](CCCCCC(O)=O)NC(=O)O[P](O)(O)=O
    ; O=C(OP(=O)(O)O)NC(CCCCCC(=O)O)C(N)C; C
    [C@@H]([C@@H](CCCCCC(=O)O)NC(=O)OP(=O)(O
    )O)N; C[C@H](N)[C@@H](CCCCCC(O)=O)NC(=O)
    O[P](O)(O)=O    		 MIXED CARBAMIC PHOSPHORIC ACID ANHYDRIDE OF 7,8-DIAMINONONANIC ACID
    18564 DPV
    CHEMBL229565    		 26 C17 H38 N O4 P InChI=1S/C17H38NO4P/c1-5-
    6-7-8-9-10-11-12-13-14-16
    -21-23(19,20)22-17-15-18(
    2,3)4/h5-17H2,1-4H3;
    QBHFVMDLPTZDOI-UHFFFAOYSA-N    		 CCCCCCCCCCCCO[P@](=O)([O-])OCC[N+](C)(C)
    C; CCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)
    C; CCCCCCCCCCCCO[P]([O-])(=O)OCC[N+](C)(
    C)C    		 dodecyl 2-(trimethylammonio)ethyl phosphate;
    dodecylphosphocholine
    18565 DPW 2 C15 H34 N O4 P InChI=1S/C15H34NO4P/c1-5-
    6-7-8-9-10-11-12-14-19-21
    (17,18)20-15-13-16(2,3)4/
    h5-15H2,1-4H3;
    VVVDGSCGBGBGFN-UHFFFAOYSA-N    		 CCCCCCCCCCO[P]([O-])(=O)OCC[N+](C)(C)C;
    CCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C; CC
    CCCCCCCCO[P@@](=O)([O-])OCC[N+](C)(C)C;
    [O-]P(=O)(OCCCCCCCCCC)OCC[N+](C)(C)C    		 decyl 2-trimethylazaniumylethyl phosphate
    18566 DPX
    ZINC000103539480    		 8 C11 H20 N4 O8 P2 S InChI=1S/C11H20N4O8P2S/c1
    -6(13-3-8-4-14-7(2)15-11(
    8)12)10(26)9(16)5-22-25(2
    0,21)23-24(17,18)19/h4,9,
    13,16,26H,3,5H2,1-2H3,(H,
    20,21)(H2,12,14,15)(H2,17
    ,18,19)/b10-6-/t9-/m1/s1;
    XHCFSNVIKLFNIT-WPVMNKCKSA-N    		 C\C(NCc1cnc(C)nc1N)=C(S)/[C@H](O)CO[P@@]
    (O)(=O)O[P](O)(O)=O; Cc1ncc(c(n1)N)CN/C(
    =C(/[C@@H](CO[P@](=O)(O)OP(=O)(O)O)O)\S)
    /C; CC(NCc1cnc(C)nc1N)=C(S)[CH](O)CO[P](
    O)(=O)O[P](O)(O)=O; O=P(O)(O)OP(=O)(O)OC
    C(O)C(/S)=C(/NCc1cnc(nc1N)C)C; Cc1ncc(c(
    n1)N)CNC(=C(C(COP(=O)(O)OP(=O)(O)O)O)S)C    		 MONO-{4-[(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-AMINO]-2-HYDROXY-3-MERCAPTO-PENT-3-ENYL-PHOSPHONO} ESTER
    18567 DPY
    ZINC000058638486    		 0 C12 H14 N O10 P InChI=1S/C12H14NO10P/c14-
    7-3-8(23-9(7)4-22-24(19,2
    0)21)5-1-2-6(11(15)16)13-
    10(5)12(17)18/h1-2,7-9,14
    H,3-4H2,(H,15,16)(H,17,18
    )(H2,19,20,21)/t7-,8+,9+/
    m0/s1;
    CHBIMKWOMAYTSS-DJLDLDEBSA-N    		 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)c2c
    cc(nc2C(O)=O)C(O)=O; c1cc(nc(c1C2CC(C(O2
    )COP(=O)(O)O)O)C(=O)O)C(=O)O; O[CH]1C[CH
    ](O[CH]1CO[P](O)(O)=O)c2ccc(nc2C(O)=O)C(
    O)=O; O=P(OCC2OC(c1ccc(nc1C(=O)O)C(=O)O)
    CC2O)(O)O; c1cc(nc(c1[C@H]2C[C@@H]([C@H]
    (O2)COP(=O)(O)O)O)C(=O)O)C(=O)O    		 2-DEOXYRIBOFURANOSYL-PYRIDINE-2,6-DICARBOXYLIC ACID-5'-MONOPHOSPHATE
    18568 DPZ
    DB04169    		 1 C8 H8 N4 O2 InChI=1S/C8H8N4O2/c9-3-1-
    4-6(5(10)2-3)8(14)12-11-7
    (4)13/h1-2H,9-10H2,(H,11,
    13)(H,12,14);
    BAOICLZZDLLDRL-UHFFFAOYSA-N    		 O=C2c1c(cc(cc1N)N)C(=O)NN2; c1c(cc(c2c1C
    (=O)NNC2=O)N)N; Nc1cc(N)c2C(=O)NNC(=O)c2
    c1    		 3,5-DIAMINOPHTHALHYDRAZIDE
    18569 DQ0
    CHEMBL4595961    		 2 C21 H21 Cl N4 O4 InChI=1S/C21H21ClN4O4/c22
    -14-5-1-4-13(10-14)19-17(
    25-21(24)26-20(19)23)12-3
    0-16-7-2-6-15(11-16)29-9-
    3-8-18(27)28/h1-2,4-7,10-
    11H,3,8-9,12H2,(H,27,28)(
    H4,23,24,25,26);
    CSFKBCPKDXDYEY-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)c2c(nc(nc2N)N)COc3cccc(c3)
    OCCCC(=O)O; Nc1nc(N)c(c(COc2cccc(OCCCC(O
    )=O)c2)n1)c3cccc(Cl)c3    		 4-[3-[[2,6-bis(azanyl)-5-(3-chlorophenyl)pyrimidin-4-yl]methoxy]phenoxy]butanoic acid
    18570 DQ1
    CHEMBL1165388
    ZINC000034875815    		 4 C22 H27 N5 O4 InChI=1S/C22H27N5O4/c1-3-
    30-20(28)5-4-10-31-19-12-
    15(7-9-18(19)29-2)25-13-1
    4-6-8-17-16(11-14)21(23)2
    7-22(24)26-17/h6-9,11-12,
    25H,3-5,10,13H2,1-2H3,(H4
    ,23,24,26,27);
    YUHXPHNBJFUHSN-UHFFFAOYSA-N    		 CCOC(=O)CCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)
    ccc1OC; CCOC(=O)CCCOc1cc(ccc1OC)NCc2ccc3
    c(c2)c(nc(n3)N)N    		 ethyl 4-(5-{[(2,4-diaminoquinazolin-6-yl)methyl]amino}-2-methoxyphenoxy)butanoate
    18571 DQ2 1 C15 H23 N10 O4 S InChI=1S/C15H22N10O4S/c16
    -2-3-19-8(26)1-4-30-15-23
    -9-12(17)20-6-21-13(9)25(
    15)14-11(28)10(27)7(29-14
    )5-22-24-18/h6-7,10-11,14
    ,18,27-28H,1-5,16H2,(H2-,
    17,19,20,21,26)/p+1/t7-,1
    0-,11-,14-/m1/s1;
    ZYNCEGIGUGPQHM-FRJWGUMJSA-O    		 c1nc(c2c(n1)n(c(n2)SCCC(=O)NCCN)C3C(C(C(
    O3)CN=[N+]=N)O)O)N; c1nc(c2c(n1)n(c(n2)S
    CCC(=O)NCCN)[C@H]3[C@@H]([C@@H]([C@H](O3
    )CN=[N+]=N)O)O)N; NCCNC(=O)CCSc1nc2c(N)n
    cnc2n1[CH]3O[CH](CN=[N+]=N)[CH](O)[CH]3O
    ; NCCNC(=O)CCSc1nc2c(N)ncnc2n1[C@@H]3O[C
    @H](CN=[N+]=N)[C@@H](O)[C@H]3O    		 [(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[3-(2-azanylethylamino)-3-oxidanylidene-propyl]sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium
    18572 DQ3
    CHEMBL4594905    		 2 C19 H19 Cl N4 O InChI=1S/C19H19ClN4O/c20-
    14-7-4-6-13(12-14)17-16(2
    3-19(22)24-18(17)21)10-5-
    11-25-15-8-2-1-3-9-15/h1-
    4,6-9,12H,5,10-11H2,(H4,2
    1,22,23,24);
    XMRJZVVWOPBOKP-UHFFFAOYSA-N    		 c1ccc(cc1)OCCCc2c(c(nc(n2)N)N)c3cccc(c3)
    Cl; Nc1nc(N)c(c(CCCOc2ccccc2)n1)c3cccc(C
    l)c3    		 5-(3-chlorophenyl)-6-(3-phenoxypropyl)pyrimidine-2,4-diamine
    18573 DQ4
    ZINC000029389579    		 2 C13 H11 N3 O4 InChI=1S/C13H11N3O4/c14-6
    -1-2-7-8(5-6)13(20)16(12(
    7)19)9-3-4-10(17)15-11(9)
    18/h1-2,5,9H,3-4,14H2,(H,
    15,17,18)/t9-/m1/s1;
    IICWMVJMJVXCLY-SECBINFHSA-N    		 Nc1ccc2C(=O)N([CH]3CCC(=O)NC3=O)C(=O)c2c
    1; Nc1ccc2C(=O)N([C@@H]3CCC(=O)NC3=O)C(=
    O)c2c1; c1cc2c(cc1N)C(=O)N(C2=O)C3CCC(=O
    )NC3=O; O=C1NC(=O)CCC1N1C(=O)c2ccc(N)cc2
    C1=O; c1cc2c(cc1N)C(=O)N(C2=O)[C@@H]3CCC
    (=O)NC3=O    		 5-amino-2-[(3R)-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-dione
    18574 DQ5
    CHEMBL3234588
    ZINC000169310262    		 6 C23 H26 N4 O2 InChI=1S/C23H26N4O2/c28-2
    2-13-12-16(26-21(22)15-25
    -29)7-5-6-14-24-23-17-8-1
    -3-10-19(17)27-20-11-4-2-
    9-18(20)23/h1,3,8,10,12-1
    3,15,28-29H,2,4-7,9,11,14
    H2,(H,24,27)/b25-15+;
    WBLSVMZKFSZDDW-MFKUBSTISA-N    		 O\N=C\c1nc(CCCCNc2c3CCCCc3nc4ccccc24)ccc
    1O; ON=Cc1nc(CCCCNc2c3CCCCc3nc4ccccc24)c
    cc1O; c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCc4c
    cc(c(n4)C=NO)O; c1ccc2c(c1)c(c3c(n2)CCCC
    3)NCCCCc4ccc(c(n4)/C=N/O)O    		 2-[(~{E})-hydroxyiminomethyl]-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyridin-3-ol
    18575 DQ6
    CHEMBL2022995
    ZINC000084602754    		 1 C24 H25 N O2 InChI=1S/C24H25NO2/c1-18-
    9-8-14-21(17-18)24(16-15-
    22(25)23(26)27,19-10-4-2-
    5-11-19)20-12-6-3-7-13-20
    /h2-14,17,22H,15-16,25H2,
    1H3,(H,26,27)/t22-/m0/s1;
    JXIGVUPYYZGRRZ-QFIPXVFZSA-N    		 Cc1cccc(c1)C(CC[C@@H](C(=O)O)N)(c2ccccc2
    )c3ccccc3; Cc1cccc(c1)C(CC[C@H](N)C(O)=O
    )(c2ccccc2)c3ccccc3; O=C(O)C(N)CCC(c1ccc
    cc1)(c2ccccc2)c3cccc(c3)C; Cc1cccc(c1)C(
    CCC(C(=O)O)N)(c2ccccc2)c3ccccc3; Cc1cccc
    (c1)C(CC[CH](N)C(O)=O)(c2ccccc2)c3ccccc3    		 (2S)-2-AMINO-5-(3-METHYLPHENYL)-5,5-DIPHENYLPROPANOIC ACID
    18576 DQ7
    CHEMBL2022996
    ZINC000084632745    		 1 C24 H25 N O2 InChI=1S/C24H25NO2/c1-18-
    9-8-14-21(17-18)24(16-15-
    22(25)23(26)27,19-10-4-2-
    5-11-19)20-12-6-3-7-13-20
    /h2-14,17,22H,15-16,25H2,
    1H3,(H,26,27)/t22-/m1/s1;
    JXIGVUPYYZGRRZ-JOCHJYFZSA-N    		 Cc1cccc(c1)C(CC[C@@H](N)C(O)=O)(c2ccccc2
    )c3ccccc3; Cc1cccc(c1)C(CC[C@H](C(=O)O)N
    )(c2ccccc2)c3ccccc3; O=C(O)C(N)CCC(c1ccc
    cc1)(c2ccccc2)c3cccc(c3)C; Cc1cccc(c1)C(
    CCC(C(=O)O)N)(c2ccccc2)c3ccccc3; Cc1cccc
    (c1)C(CC[CH](N)C(O)=O)(c2ccccc2)c3ccccc3    		 (2R)-2-AMINO-5-(3-METHYLPHENYL)-5,5-DIPHENYLPROPANOIC ACID
    18577 DQ8
    CHEMBL2022990
    ZINC000084603173    		 7 C23 H23 N O S InChI=1S/C23H23NOS/c1-18(
    25)19-9-8-14-22(17-19)23(
    26-16-15-24,20-10-4-2-5-1
    1-20)21-12-6-3-7-13-21/h2
    -14,17H,15-16,24H2,1H3;
    FYVIRCUVQLOZOS-UHFFFAOYSA-N    		 CC(=O)c1cccc(c1)C(SCCN)(c2ccccc2)c3ccccc
    3; O=C(c1cccc(c1)C(SCCN)(c2ccccc2)c3cccc
    c3)C; CC(=O)c1cccc(c1)C(c2ccccc2)(c3cccc
    c3)SCCN    		 1-(3-{[(2-aminoethyl)sulfanyl](diphenyl)methyl}phenyl)ethanone
    18578 DQ9
    CHEMBL4597626    		 2 C21 H21 Cl N4 O4 InChI=1S/C21H21ClN4O4/c22
    -14-5-1-4-13(10-14)19-17(
    25-21(24)26-20(19)23)8-3-
    9-29-15-6-2-7-16(11-15)30
    -12-18(27)28/h1-2,4-7,10-
    11H,3,8-9,12H2,(H,27,28)(
    H4,23,24,25,26);
    ABYWMEUIIHLYOL-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)c2c(nc(nc2N)N)CCCOc3cccc(c
    3)OCC(=O)O; Nc1nc(N)c(c(CCCOc2cccc(OCC(O
    )=O)c2)n1)c3cccc(Cl)c3    		 2-[3-[3-[2,6-bis(azanyl)-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]ethanoic acid
    18579 DQA
    DB03868
    ZINC000004095505    		 19 C7 H10 O6 InChI=1S/C7H10O6/c8-3-1-7
    (13,6(11)12)2-4(9)5(3)10/
    h3,5,8,10,13H,1-2H2,(H,11
    ,12)/t3-,5+,7-/m1/s1;
    WVMWZWGZRAXUBK-SYTVJDICSA-N    		 O[CH]1C[C](O)(CC(=O)[CH]1O)C(O)=O; O=C1C
    (O)C(O)CC(O)(C(=O)O)C1; C1C(C(C(=O)CC1(C
    (=O)O)O)O)O; C1[C@H]([C@@H](C(=O)C[C@]1(
    C(=O)O)O)O)O; O[C@@H]1C[C@@](O)(CC(=O)[C
    @H]1O)C(O)=O    		 1,3,4-TRIHYDROXY-5-OXO-CYCLOHEXANECARBOXYLIC ACID;
    3-DEHYDROQUINIC ACID
    18580 DQB
    ZINC000033836609    		 1 C20 H21 N5 O4 InChI=1S/C20H21N5O4/c21-2
    0-24-16-8-3-12(10-15(16)1
    9(29)25-20)11-23-14-6-4-1
    3(5-7-14)18(28)22-9-1-2-1
    7(26)27/h3-8,10,23H,1-2,9
    ,11H2,(H,22,28)(H,26,27)(
    H3,21,24,25,29);
    YOIMGYLREAGVGB-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)NCCCC(=O)O)NCc2ccc3c(c2)C(
    =O)NC(=N3)N; NC1=Nc2ccc(CNc3ccc(cc3)C(=O
    )NCCCC(O)=O)cc2C(=O)N1; O=C(O)CCCNC(=O)c
    1ccc(cc1)NCc3ccc2N=C(NC(=O)c2c3)N    		 4-[(4-{[(2-AMINO-4-OXO-3,4-DIHYDROQUINAZOLIN-6-YL)METHYL]AMINO}BENZOYL)AMINO]BUTANOIC ACID
    18581 DQC 2 C9 H4 N4 O4 InChI=1S/C9H4N4O4/c10-3-4
    -1-5-6(2-7(4)13(16)17)12-
    9(15)8(14)11-5/h1-2H,(H,1
    1,14)(H,12,15);
    RPXVIAFEQBNEAX-UHFFFAOYSA-N    		 c1c(c(cc2c1NC(=O)C(=O)N2)[N+](=O)[O-])C#
    N; [O-][N+](=O)c1cc2NC(=O)C(=O)Nc2cc1C#N
    ; [O-][N+](=O)c1c(C#N)cc2c(c1)NC(=O)C(=O
    )N2    		 7-nitro-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carbonitrile
    18582 DQD
    CHEMBL4104419    		 1 C24 H28 F3 N3 O3 InChI=1S/C24H28F3N3O3/c1-
    2-10-29-11-8-20(9-12-29)3
    0(15-17-6-7-21-22(13-17)3
    3-16-32-21)23(31)28-19-5-
    3-4-18(14-19)24(25,26)27/
    h3-7,13-14,20H,2,8-12,15-
    16H2,1H3,(H,28,31);
    PLBHVOJLFQGHAQ-UHFFFAOYSA-N    		 CCCN1CCC(CC1)N(Cc2ccc3c(c2)OCO3)C(=O)Nc4
    cccc(c4)C(F)(F)F; CCCN1CCC(CC1)N(Cc2ccc3
    OCOc3c2)C(=O)Nc4cccc(c4)C(F)(F)F; FC(F)(
    F)c1cccc(c1)NC(=O)N(C2CCN(CC2)CCC)Cc3ccc
    4c(c3)OCO4    		 N-[(2H-1,3-benzodioxol-5-yl)methyl]-N-(1-propylpiperidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]urea
    18583 DQE
    CHEMBL1939870
    ZINC000082155674    		 4 C16 H14 N2 O2 InChI=1S/C16H14N2O2/c1-2-
    20-16(19)15-10-13-9-12(3-
    4-14(13)18-15)11-5-7-17-8
    -6-11/h3-10,18H,2H2,1H3;
    HESNUJSXTQZPIZ-UHFFFAOYSA-N    		 CCOC(=O)c1cc2cc(ccc2[nH]1)c3ccncc3; CCOC
    (=O)c1[nH]c2ccc(cc2c1)c3ccncc3    		 ethyl 5-pyridin-4-yl-1~{H}-indole-2-carboxylate
    18584 DQF
    CHEMBL4596447    		 2 C23 H25 Cl N4 O4 InChI=1S/C23H25ClN4O4/c24
    -16-6-1-5-15(13-16)21-19(
    27-23(26)28-22(21)25)9-3-
    11-31-17-7-2-8-18(14-17)3
    2-12-4-10-20(29)30/h1-2,5
    -8,13-14H,3-4,9-12H2,(H,2
    9,30)(H4,25,26,27,28);
    OXGBDAHIBSSGDL-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)c2c(nc(nc2N)N)CCCOc3cccc(c
    3)OCCCC(=O)O; Nc1nc(N)c(c(CCCOc2cccc(OCC
    CC(O)=O)c2)n1)c3cccc(Cl)c3    		 4-[3-[3-[2,6-bis(azanyl)-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]butanoic acid
    18585 DQG
    CHEMBL4096760    		 2 C22 H24 Cl N3 O3 InChI=1S/C22H24ClN3O3/c23
    -17-7-3-2-6-15(17)21(29-1
    3-12-26-10-4-1-5-11-26)19
    -14-18-20(25-19)16(22(27)
    28)8-9-24-18/h2-3,6-9,14,
    21,25H,1,4-5,10-13H2,(H,2
    7,28)/t21-/m0/s1;
    AWPYWZMMJZGPOX-NRFANRHFSA-N    		 OC(=O)c1ccnc2cc([nH]c12)[CH](OCCN3CCCCC3
    )c4ccccc4Cl; c4ccc(Cl)c(C(c2cc1c(c(C(=O)
    O)ccn1)n2)OCCN3CCCCC3)c4; c1ccc(c(c1)[C@
    @H](c2cc3c([nH]2)c(ccn3)C(=O)O)OCCN4CCCC
    C4)Cl; c1ccc(c(c1)C(c2cc3c([nH]2)c(ccn3)
    C(=O)O)OCCN4CCCCC4)Cl; OC(=O)c1ccnc2cc([
    nH]c12)[C@@H](OCCN3CCCCC3)c4ccccc4Cl    		 2-{(S)-(2-chlorophenyl)[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
    18586 DQH
    CHEMBL66
    DB02224
    ZINC000100018343    		 92 C15 H12 O7 InChI=1S/C15H12O7/c16-7-4
    -10(19)12-11(5-7)22-15(14
    (21)13(12)20)6-1-2-8(17)9
    (18)3-6/h1-5,14-19,21H/t1
    4-,15+/m0/s1;
    CXQWRCVTCMQVQX-LSDHHAIUSA-N    		 c1cc(c(cc1[C@@H]2[C@H](C(=O)c3c(cc(cc3O2
    )O)O)O)O)O; O[CH]1[CH](Oc2cc(O)cc(O)c2C1
    =O)c3ccc(O)c(O)c3; O=C2c3c(OC(c1ccc(O)c(
    O)c1)C2O)cc(O)cc3O; O[C@@H]1[C@H](Oc2cc(
    O)cc(O)c2C1=O)c3ccc(O)c(O)c3; c1cc(c(cc1
    C2C(C(=O)c3c(cc(cc3O2)O)O)O)O)O    		 (2R,3R)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE;
    (2R,3R)-TRANS-DIHYDROQUERCETIN
    18587 DQI 1 C23 H26 N4 O5 InChI=1S/C23H26N4O5/c1-30
    -17-8-4-7-16(14-17)20-21(
    22(24)27-23(25)26-20)32-1
    3-5-12-31-18-9-3-2-6-15(1
    8)10-11-19(28)29/h2-4,6-9
    ,14H,5,10-13H2,1H3,(H,28,
    29)(H4,24,25,26,27);
    LYDZODFPQMXUEX-UHFFFAOYSA-N    		 Nc1nc(c2cc(OC)ccc2)c(OCCCOc2ccccc2CCC(=O
    )O)c(N)n1; COc1cccc(c1)c2nc(N)nc(N)c2OCC
    COc3ccccc3CCC(O)=O; COc1cccc(c1)c2c(c(nc
    (n2)N)N)OCCCOc3ccccc3CCC(=O)O    		 3-[2-(3-{[(6M)-2,4-diamino-6-(3-methoxyphenyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid
    18588 DQJ
    CHEMBL4067490
    ZINC000669678957    		 1 C15 H22 N4 O2 InChI=1S/C15H22N4O2/c1-9(
    2)12-7-13(18-17-12)15(21)
    19-6-5-11(8-19)16-14(20)1
    0-3-4-10/h7,9-11H,3-6,8H2
    ,1-2H3,(H,16,20)(H,17,18)
    /t11-/m0/s1;
    CXEXTVGTDZRKJS-NSHDSACASA-N    		 CC(C)c1[nH]nc(c1)C(=O)N2CC[C@@H](C2)NC(=
    O)C3CC3; CC(C)c1cc(n[nH]1)C(=O)N2CCC(C2)
    NC(=O)C3CC3; CC(C)c1cc(n[nH]1)C(=O)N2CC[
    C@@H](C2)NC(=O)C3CC3; CC(C)c1[nH]nc(c1)C
    (=O)N2CC[CH](C2)NC(=O)C3CC3; C(N2CCC(NC(
    C1CC1)=O)C2)(c3cc(C(C)C)nn3)=O    		 N-{(3S)-1-[5-(propan-2-yl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide
    18589 DQK 0 C20 H24 N2 O4 S InChI=1S/C20H24N2O4S/c21-
    16(13-23)7-3-4-10-22-19(2
    4)12-18(20(25)26)27-17-9-
    8-14-5-1-2-6-15(14)11-17/
    h1-2,5-6,8-9,11,13,16,18H
    ,3-4,7,10,12,21H2,(H,22,2
    4)(H,25,26)/t16-,18-/m0/s
    1;
    QTMVJIQLLCUJNO-WMZOPIPTSA-N    		 N[CH](CCCCNC(=O)C[CH](Sc1ccc2ccccc2c1)C(
    O)=O)C=O; N[C@@H](CCCCNC(=O)C[C@H](Sc1cc
    c2ccccc2c1)C(O)=O)C=O; c1ccc2cc(ccc2c1)S
    C(CC(=O)NCCCCC(C=O)N)C(=O)O; c1ccc2cc(cc
    c2c1)S[C@@H](CC(=O)NCCCC[C@@H](C=O)N)C(=
    O)O    		 (2~{S})-4-[[(5~{S})-5-azanyl-6-oxidanylidene-hexyl]amino]-2-naphthalen-2-ylsulfanyl-4-oxidanylidene-butanoic acid
    18590 DQL 2 C7 H6 N2 O S2 InChI=1S/C7H6N2OS2/c8-7-9
    -6-4(10)1-3(11)2-5(6)12-7
    /h1-2,10-11H,(H2,8,9);
    FNDYLLSGAMIYJM-UHFFFAOYSA-N    		 c1c(cc2c(c1O)nc(s2)N)S; Nc1sc2cc(S)cc(O)
    c2n1    		 2-azanyl-6-sulfanyl-1,3-benzothiazol-4-ol
    18591 DQM 2 C15 H26 N4 O7 S2 InChI=1S/C15H26N4O7S2/c1-
    6-11(10(7(2)20)14(21)22)1
    9-12(15(23)24)13(6)27-9-3
    -8(17-5-9)4-18-28(16,25)2
    6/h6-11,13,17-18,20H,3-5H
    2,1-2H3,(H,21,22)(H,23,24
    )(H2,16,25,26)/t6-,7-,8+,
    9+,10-,11-,13+/m1/s1;
    FODJFDYENOTZNC-UNWFBNKDSA-N    		 C[C@H]1[C@@H](C(=N[C@H]1[C@@H]([C@@H](C)
    O)C(=O)O)C(=O)O)S[C@H]2C[C@H](NC2)CNS(=O
    )(=O)N; C[CH](O)[CH]([CH]1N=C([CH](S[CH]
    2CN[CH](CN[S](N)(=O)=O)C2)[CH]1C)C(O)=O)
    C(O)=O; CC1C(C(=NC1C(C(C)O)C(=O)O)C(=O)O
    )SC2CC(NC2)CNS(=O)(=O)N; C[C@@H](O)[C@H]
    ([C@@H]1N=C([C@@H](S[C@@H]2CN[C@H](CN[S]
    (N)(=O)=O)C2)[C@@H]1C)C(O)=O)C(O)=O    		 (2~{S},3~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-3-methyl-4-[(3~{S},5~{S})-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid;
    Hydrolyzed Doripenem
    18592 DQN
    CHEMBL151604
    DB01927
    ZINC000000087597    		 8 C10 H12 O2 InChI=1S/C10H12O2/c1-5-6(
    2)10(12)8(4)7(3)9(5)11/h1
    -4H3;
    WAMKWBHYPYBEJY-UHFFFAOYSA-N    		 CC1=C(C)C(=O)C(=C(C)C1=O)C; CC1=C(C(=O)C
    (=C(C1=O)C)C)C; O=C1C(=C(C(=O)C(=C1C)C)C
    )C    		 DUROQUINONE
    18593 DQO
    CHEMBL94417
    DB02873
    ZINC000012502758    		 1 C24 H20 Cl2 F2 N4 O InChI=1S/C24H20Cl2F2N4O/c
    25-19-2-1-3-20(26)23(19)3
    2-22-12-15(31-8-6-29-7-9-
    31)11-17(18(22)13-30-24(3
    2)33)16-5-4-14(27)10-21(1
    6)28/h1-5,10-12,29H,6-9,1
    3H2,(H,30,33);
    YAWZIQKDHQIHOS-UHFFFAOYSA-N    		 c1cc(c(c(c1)Cl)N2c3cc(cc(c3CNC2=O)c4ccc(
    cc4F)F)N5CCNCC5)Cl; Fc1ccc(c(F)c1)c2cc(c
    c3N(C(=O)NCc23)c4c(Cl)cccc4Cl)N5CCNCC5;
    Fc1ccc(c(F)c1)c2cc(cc3c2CNC(=O)N3c4c(Cl)
    cccc4Cl)N5CCNCC5    		 1-(2,6-DICHLOROPHENYL)-5-(2,4-DIFLUOROPHENYL)-7-PIPERAZIN-1-YL-3,4-DIHYDROQUINAZOLIN-2(1H)-ONE
    18594 DQP
    CHEMBL4092708
    ZINC000584905552    		 1 C16 H9 Br5 Cl N O4 InChI=1S/C16H9Br5ClNO4/c1
    7-11-8(12(18)14(20)15(21)
    13(11)19)4-23-16(26)7-2-1
    -6(22)3-9(7)27-5-10(24)25
    /h1-3H,4-5H2,(H,23,26)(H,
    24,25);
    QYSFXUVFRUYJCZ-UHFFFAOYSA-N    		 OC(=O)COc1cc(Cl)ccc1C(=O)NCc2c(Br)c(Br)c
    (Br)c(Br)c2Br; Brc1c(c(Br)c(Br)c(Br)c1Br
    )CNC(=O)c2ccc(Cl)cc2OCC(=O)O; c1cc(c(cc1
    Cl)OCC(=O)O)C(=O)NCc2c(c(c(c(c2Br)Br)Br)
    Br)Br    		 {5-chloro-2-[(pentabromobenzyl)carbamoyl]phenoxy}acetic acid
    18595 DQQ
    CHEMBL312653
    ZINC000001492230    		 1 C6 H13 N O4 InChI=1S/C6H13NO4/c8-1-3-
    5(10)6(11)4(2-9)7-3/h3-11
    H,1-2H2/t3-,4-,5-,6-/m1/s
    1;
    PFYHYHZGDNWFIF-KVTDHHQDSA-N    		 C(C1C(C(C(N1)CO)O)O)O; C([C@@H]1[C@H]([C
    @@H]([C@H](N1)CO)O)O)O; OC[CH]1N[CH](CO)
    [CH](O)[CH]1O; OC[C@H]1N[C@H](CO)[C@@H](
    O)[C@@H]1O; OC1C(NC(CO)C1O)CO    		 2,5-DIDEOXY-2,5-IMINO-D-MANNITOL
    18596 DQR 0 C18 H32 O16 InChI=1S/C18H32O16/c19-1-
    6-9(23)12(26)13(27)16(31-
    6)34-18(15(29)11(25)8(3-2
    1)33-18)5-30-17(4-22)14(2
    8)10(24)7(2-20)32-17/h6-1
    6,19-29H,1-5H2/t6-,7-,8-,
    9-,10-,11-,12+,13-,14+,15
    +,16-,17-,18+/m1/s1;
    VAWYEUIPHLMNNF-OESPXIITSA-N    		 O1C(CO)C(O)C(O)C(O)C1OC2(OC(C(O)C2O)CO)C
    OC3(OC(CO)C(O)C3O)CO; C([C@@H]1[C@H]([C@
    @H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([
    C@H](O2)CO)O)O)CO[C@]3([C@H]([C@@H]([C@H
    ](O3)CO)O)O)CO)O)O)O)O; C(C1C(C(C(C(O1)O
    C2(C(C(C(O2)CO)O)O)COC3(C(C(C(O3)CO)O)O)
    CO)O)O)O)O; OC[CH]1O[CH](O[C]2(CO[C]3(CO
    )O[CH](CO)[CH](O)[CH]3O)O[CH](CO)[CH](O)
    [CH]2O)[CH](O)[CH](O)[CH]1O; OC[C@H]1O[C
    @H](O[C@]2(CO[C@]3(CO)O[C@H](CO)[C@@H](O
    )[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C
    @H](O)[C@@H](O)[C@@H]1O    		 beta-D-fructofuranosyl-(2->1)-beta-D-fructofuranosyl alpha-D-glucopyranoside;
    1-KESTOSE
    18597 DQS
    CHEMBL3785583
    ZINC000642814879    		 1 C17 H20 N6 O InChI=1S/C17H20N6O/c1-10(
    2)13-14(12-8-19-22(9-12)1
    7(3,4)5)21-15-11(6-18)7-2
    0-23(15)16(13)24/h7-10,21
    H,1-5H3;
    KRXWJZIHQRIGSJ-UHFFFAOYSA-N    		 CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3cnn(c3)C(C
    )(C)C; CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3cnn
    (c3)C(C)(C)C; c3nn2C(=O)C(C(C)C)=C(c1cnn
    (c1)C(C)(C)C)Nc2c3C#N    		 5-(1-tert-butyl-1H-pyrazol-4-yl)-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile;
    5-(1-(tert-butyl)-1H-pyrazol-4-yl)-6-isopropyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
    18598 DQT
    ZINC000095921123    		 1 C23 H27 N O7 InChI=1S/C23H27NO7/c1-13-
    4-8-15(9-5-13)21(27)24-18
    -19(26)17(12-25)30-23(29-
    3)20(18)31-22(28)16-10-6-
    14(2)7-11-16/h4-11,17-20,
    23,25-26H,12H2,1-3H3,(H,2
    4,27)/t17-,18+,19+,20+,23
    -/m1/s1;
    JAFWXWFXUIGQMJ-YCNIMBIBSA-N    		 CO[CH]1O[CH](CO)[CH](O)[CH](NC(=O)c2ccc(
    C)cc2)[CH]1OC(=O)c3ccc(C)cc3; O=C(c1ccc(
    cc1)C)NC3C(O)C(OC(OC)C3OC(=O)c2ccc(cc2)C
    )CO; Cc1ccc(cc1)C(=O)NC2C(C(OC(C2OC(=O)c
    3ccc(cc3)C)OC)CO)O; CO[C@@H]1O[C@H](CO)[
    C@H](O)[C@H](NC(=O)c2ccc(C)cc2)[C@@H]1OC
    (=O)c3ccc(C)cc3; Cc1ccc(cc1)C(=O)N[C@H]2
    [C@H]([C@H](O[C@H]([C@H]2OC(=O)c3ccc(cc3
    )C)OC)CO)O    		 methyl 3-deoxy-2-O-(4-methylbenzoyl)-3-[(4-methylbenzoyl)amino]-beta-D-talopyranoside;
    methyl 3-deoxy-2-O-4-toluoyl-3-(4-toluoyl)amino-beta-D-talopyranoside
    18599 DQU
    DB03505
    ZINC000015894694    		 2 C8 H8 N4 O InChI=1S/C8H8N4O/c9-4-1-2
    -6-5(3-4)7(13)12-8(10)11-
    6/h1-3H,9H2,(H3,10,11,12,
    13);
    YCRCNZBZUQLULA-UHFFFAOYSA-N    		 c1cc2c(cc1N)c(nc(n2)N)O; n2c1c(cc(cc1)N)
    c(O)nc2N; Nc1ccc2nc(N)nc(O)c2c1    		 2,6-DIAMINO-3H-QUINAZOLIN-4-ONE;
    2,6-DIAMINOQUINAZOLIN-4(3H)-ONE
    18600 DQV
    CHEMBL233434
    ZINC000049946796    		 13 C22 H28 N6 O14 P2 InChI=1S/C22H28N6O14P2/c2
    3-19-13-21(26-7-25-19)28(
    8-27-13)22-17(32)15(30)12
    (41-22)6-39-44(36,37)42-4
    3(34,35)38-5-11-14(29)16(
    31)18(40-11)9-2-1-3-10(4-
    9)20(24)33/h1-4,7-8,11-12
    ,14-18,22,29-32H,5-6H2,(H
    2,24,33)(H,34,35)(H,36,37
    )(H2,23,25,26)/t11-,12-,1
    4-,15-,16-,17-,18+,22-/m1
    /s1;
    HNKKJJHKTPALEK-RACQCECLSA-N    		 O=P(O)(OP(O)(=O)OCC3OC(n1cnc2c1ncnc2N)C(
    C3O)O)OCC5C(O)C(C(c4cccc(c4)C(=O)N)O5)O;
    c1cc(cc(c1)C(=O)N)[C@H]2[C@@H]([C@@H]([
    C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H
    ]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O
    ; c1cc(cc(c1)C(=O)N)C2C(C(C(O2)COP(=O)(O
    )OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)
    O)O)O; NC(=O)c1cccc(c1)[C@@H]2O[C@H](CO[
    P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H]
    (O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C
    @H]2O; NC(=O)c1cccc(c1)[CH]2O[CH](CO[P](
    O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH
    ]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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