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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
    17601 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
    17602 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
    17603 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
    17604 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
    17605 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
    17606 DML 0 C2 H6 InChI=1/2CH4/h2*1H4;
    CREMABGTGYGIQB-UHFFFAOYAL    		 [CH3].[CH3] TERMINAL DIMETHYL
    17607 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
    17608 DMN
    CHEMBL120433    		 0 C2 H7 N InChI=1S/C2H7N/c1-3-2/h3H
    ,1-2H3;
    ROSDSFDQCJNGOL-UHFFFAOYSA-N    		 CNC; N(C)C DIMETHYLAMINE
    17609 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
    17610 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)
    17611 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)
    17612 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
    17613 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
    17614 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
    17615 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
    17616 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
    17617 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
    17618 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
    17619 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
    17620 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
    17621 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
    17622 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
    17623 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
    17624 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
    17625 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
    17626 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
    17627 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
    17628 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
    17629 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
    17630 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
    17631 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
    17632 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
    17633 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
    17634 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
    17635 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+
    17636 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
    17637 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
    17638 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
    17639 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
    17640 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
    17641 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
    17642 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
    17643 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
    17644 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
    17645 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
    17646 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
    17647 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
    17648 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
    17649 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
    17650 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
    17651 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
    17652 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
    17653 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
    17654 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
    17655 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
    17656 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
    17657 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
    17658 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
    17659 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
    17660 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
    17661 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
    17662 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
    17663 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
    17664 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
    17665 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
    17666 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
    17667 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
    17668 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
    17669 DOB
    CHEMBL328910
    DB02839
    ZINC000000388544    		 3 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
    17670 DOC
    CHEMBL1232305
    DB02883
    ZINC000001611080    		 16 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
    17671 DOD
    CHEMBL1232306    		 0 D2 O InChI=1S/H2O/h1H2/i/hD2;
    XLYOFNOQVPJJNP-ZSJDYOACSA-N    		 O([2H])[2H]; [2H]O[2H] DEUTERATED WATER
    17672 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
    17673 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
    17674 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
    17675 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
    17676 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
    17677 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
    17678 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
    17679 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
    17680 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
    17681 DON
    ZINC000044003955    		 10 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
    17682 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
    17683 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
    17684 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
    17685 DOR
    DB02129
    ZINC000003869850    		 37 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
    17686 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)
    17687 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
    17688 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
    17689 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
    17690 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
    17691 DOX 0 C4 H8 O2 InChI=1/C4H8O2/c1-2-6-4-3
    -5-1/h1-4H2;
    RYHBNJHYFVUHQT-UHFFFAOYAN    		 C1COCCO1; O1CCOCC1 DIOXANE
    17692 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
    17693 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
    17694 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
    17695 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
    17696 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
    17697 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
    17698 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
    17699 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
    17700 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
    17701 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
    17702 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
    17703 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
    17704 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
    17705 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)
    17706 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
    17707 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
    17708 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
    17709 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
    17710 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
    17711 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
    17712 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
    17713 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
    17714 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
    17715 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
    17716 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
    17717 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
    17718 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
    17719 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
    17720 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
    17721 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
    17722 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
    17723 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
    17724 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
    17725 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
    17726 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
    17727 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
    17728 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
    17729 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
    17730 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
    17731 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
    17732 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
    17733 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
    17734 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
    17735 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
    17736 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
    17737 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
    17738 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
    17739 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
    17740 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
    17741 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
    17742 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
    17743 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
    17744 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
    17745 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
    17746 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
    17747 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
    17748 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
    17749 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
    17750 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
    17751 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
    17752 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
    17753 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
    17754 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
    17755 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
    17756 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
    17757 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
    17758 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
    17759 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
    17760 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
    17761 DQV
    CHEMBL233434
    ZINC000049946796    		 5 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)
    17762 DQW
    ZINC000000388652    		 7 C6 H14 O3 InChI=1S/C6H14O3/c1-5(7)3
    -9-4-6(2)8/h5-8H,3-4H2,1-
    2H3/t5-,6-/m0/s1;
    AZUXKVXMJOIAOF-WDSKDSINSA-N    		 CC(COCC(C)O)O; C[C@@H](COC[C@H](C)O)O; C
    [CH](O)COC[CH](C)O; C[C@H](O)COC[C@H](C)
    O    		 (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol
    17763 DQX
    CHEMBL1092926
    ZINC000049070412    		 2 C27 H28 F2 N6 O InChI=1S/C27H28F2N6O/c28-
    23-12-18(13-24(29)22(23)1
    7-34-8-10-36-11-9-34)21-2
    -1-3-25-27(21)33-26(15-31
    -25)19-14-32-35(16-19)20-
    4-6-30-7-5-20/h1-3,12-16,
    20,30H,4-11,17H2;
    IBPVXAOOVUAOKJ-UHFFFAOYSA-N    		 Fc1cc(cc(F)c1CN2CCOCC2)c3cccc4ncc(nc34)c
    5cnn(c5)C6CCNCC6; c1cc(c2c(c1)ncc(n2)c3c
    nn(c3)C4CCNCC4)c5cc(c(c(c5)F)CN6CCOCC6)F    		 8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(1-piperidin-4-yl-1H-pyrazol-4-yl)quinoxaline
    17764 DQY 10 C5 H12 O2 S InChI=1S/C5H12O2S/c1-8(2)
    4-3-5(6)7/h8H,3-4H2,1-2H3
    ,(H,6,7);
    BBSYGEAKHYDEGI-UHFFFAOYSA-N    		 CS(C)CCC(=O)O; O=C(O)CCS(C)C; C[SH](C)CC
    C(O)=O    		 3-(dimethyl-lambda~4~-sulfanyl)propanoic acid
    17765 DQZ
    CHEMBL1829799
    ZINC000002574309    		 5 C9 H9 Br O2 InChI=1S/C9H9BrO2/c10-8-4
    -1-7(2-5-8)3-6-9(11)12/h1
    -2,4-5H,3,6H2,(H,11,12);
    NCSTWHYWOVZDOC-UHFFFAOYSA-N    		 c1cc(ccc1CCC(=O)O)Br; OC(=O)CCc1ccc(Br)c
    c1    		 3-(4-bromophenyl)propanoic acid
    17766 DR0
    ZINC000034150377    		 0 C9 H22 N O InChI=1S/C9H22NO/c1-4-5-6
    -7-8-10(2,3)9-11/h11H,4-9
    H2,1-3H3/q+1;
    HSCKPPPLTPBXED-UHFFFAOYSA-N    		 OC[N+](CCCCCC)(C)C; CCCCCC[N+](C)(C)CO N-(HYDROXYMETHYL)-N,N-DIMETHYLHEXAN-1-AMINIUM
    17767 DR1
    CHEMBL119096
    ZINC000000898100    		 0 C16 H12 N2 InChI=1S/C16H12N2/c1-18-1
    5-9-5-2-6-11(15)10-14-16(
    18)12-7-3-4-8-13(12)17-14
    /h2-10H,1H3;
    KURWKDDWCJELSV-UHFFFAOYSA-N    		 Cn1c2ccccc2cc3nc4ccccc4c13; Cn1c2ccccc2c
    c-3nc4ccccc4c13; N2=C1C(C=CC=C1)=C4C2=Cc
    3ccccc3N4C    		 5-METHYL-5H-INDOLO[3,2-B]QUINOLINE;
    CRYPTOLEPINE
    17768 DR2 0 C20 H35 N O15 InChI=1S/C20H35NO15/c1-5-
    10(25)13(28)15(30)19(32-5
    )36-17-14(29)11(26)7(3-22
    )34-20(17)35-16-8(4-23)33
    -18(31)9(12(16)27)21-6(2)
    24/h5,7-20,22-23,25-31H,3
    -4H2,1-2H3,(H,21,24)/t5-,
    7+,8+,9+,10+,11-,12+,13+,
    14-,15-,16+,17+,18+,19-,2
    0-/m0/s1;
    PHTAQVMXYWFMHF-QVPNGJTFSA-N    		 O=C(NC3C(O)C(OC2OC(C(O)C(O)C2OC1OC(C)C(O
    )C(O)C1O)CO)C(OC3O)CO)C; CC1C(C(C(C(O1)O
    C2C(C(C(OC2OC3C(OC(C(C3O)NC(=O)C)O)CO)CO
    )O)O)O)O)O; C[C@H]1[C@H]([C@H]([C@@H]([C
    @@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]
    2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(
    =O)C)O)CO)CO)O)O)O)O)O; C[CH]1O[CH](O[CH
    ]2[CH](O)[CH](O)[CH](CO)O[CH]2O[CH]3[CH]
    (O)[CH](NC(C)=O)[CH](O)O[CH]3CO)[CH](O)[
    CH](O)[CH]1O; C[C@@H]1O[C@@H](O[C@@H]2[C
    @@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]3
    [C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3C
    O)[C@@H](O)[C@H](O)[C@@H]1O    		 6-DEOXY-ALPHA-L-IDOPYRANOSYL-(1->2)-ALPHA-D-GLUCOPYRANOSYL-(1->4)-2-(ACETYLAMINO)-2-DEOXY-BETA-L-GULOPYRANOSE;
    H TYPE II TRISACCHARIDE
    17769 DR3 0 C20 H35 N O15 InChI=1S/C20H35NO15/c1-5-
    10(25)13(28)15(30)19(32-5
    )36-17-14(29)11(26)7(3-22
    )34-20(17)35-16-9(21-6(2)
    24)18(31)33-8(4-23)12(16)
    27/h5,7-20,22-23,25-31H,3
    -4H2,1-2H3,(H,21,24)/t5-,
    7+,8+,9+,10+,11-,12+,13+,
    14-,15-,16+,17+,18+,19-,2
    0-/m0/s1;
    MGSDFCKWGHNUSM-QVPNGJTFSA-N    		 C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](CO)
    O[CH]2O[CH]3[CH](O)[CH](CO)O[CH](O)[CH]3
    NC(C)=O)[CH](O)[CH](O)[CH]1O; C[C@@H]1O[
    C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](C
    O)O[C@H]2O[C@H]3[C@H](O)[C@@H](CO)O[C@@H
    ](O)[C@@H]3NC(C)=O)[C@@H](O)[C@H](O)[C@@
    H]1O; O=C(NC3C(OC2OC(C(O)C(O)C2OC1OC(C)C
    (O)C(O)C1O)CO)C(O)C(OC3O)CO)C; CC1C(C(C(
    C(O1)OC2C(C(C(OC2OC3C(C(OC(C3O)CO)O)NC(=
    O)C)CO)O)O)O)O)O    		 6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose;
    H TYPE I TRISACCHARIDE
    17770 DR4
    DB04680
    ZINC000012504461    		 2 C16 H30 O8 InChI=1S/C16H30O8/c1-22-1
    2(18)8-6-4-2-3-5-7-9-23-1
    6-15(21)14(20)13(19)11(10
    -17)24-16/h11,13-17,19-21
    H,2-10H2,1H3/t11-,13+,14+
    ,15-,16-/m1/s1;
    ZJZBQHWSENWEMY-DZQJYWQESA-N    		 O=C(OC)CCCCCCCCOC1OC(C(O)C(O)C1O)CO; COC
    (=O)CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O; COC(
    =O)CCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)
    [CH]1O; COC(=O)CCCCCCCCO[C@H]1[C@@H]([C@
    H]([C@H]([C@H](O1)CO)O)O)O; COC(=O)CCCCC
    CCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@
    H]1O    		 METHYL 9-(BETA-D-TALOPYRANOSYLOXY)NONANOATE;
    GALACTOSE GREASE
    17771 DR5 0 C13 H24 O11 InChI=1S/C13H24O11/c1-21-
    12-10(20)8(18)11(5(3-15)2
    3-12)24-13-9(19)7(17)6(16
    )4(2-14)22-13/h4-20H,2-3H
    2,1H3/t4-,5-,6+,7+,8-,9-,
    10-,11-,12-,13+/m1/s1;
    FHNIYFZSHCGBPP-ABBMIVAOSA-N    		 CO[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; CO[CH]1O[CH](CO)[CH](O[CH]2O[CH
    ](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O;
    CO[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; OC2C(O)C(OC1OC(CO)C(O)C(O)C1O)C(OC
    2OC)CO; COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)
    CO)O)O)O)O)O    		 METHYL 4-O-L-GLUCOPYRANOSYL-ALPHA-L-RIBO-HEXOPYRANOSIDE;
    BETA-METHYLLACTOSIDE
    17772 DR6
    DB04682    		 4 C74 H142 O31 InChI=1S/C74H142O31/c1-73
    (2,3)70-74(4,5)71-6-8-72(
    9-7-71)105-69-68-104-67-6
    6-103-65-64-102-63-62-101
    -61-60-100-59-58-99-57-56
    -98-55-54-97-53-52-96-51-
    50-95-49-48-94-47-46-93-4
    5-44-92-43-42-91-41-40-90
    -39-38-89-37-36-88-35-34-
    87-33-32-86-31-30-85-29-2
    8-84-27-26-83-25-24-82-23
    -22-81-21-20-80-19-18-79-
    17-16-78-15-14-77-13-12-7
    6-11-10-75/h6-9,75H,10-70
    H2,1-5H3;
    WEGJDERSZWOWIB-UHFFFAOYSA-N    		 OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
    CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC
    COCCOCCOCCOc1ccc(cc1)C(CC(C)(C)C)(C)C; C
    C(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOCCOCC
    OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
    CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO; CC
    (C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOC
    COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC
    OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1    		 ALPHA-[4-(1,1,3,3 - TETRAMETHYLBUTYL)PHENYL]-OMEGA-HYDROXY-POLY(OXY-1,2-ETHANEDIYL);
    OCTYLPHENOXYPOLYETHOXYETHANOL;
    ALKYLPHENOL-HYDROXYPOLYOXYETHEYLENE;
    TRITON X-305;
    ANAPOE-305
    17773 DR7
    CHEMBL1163
    DB01072
    ZINC000003941496    		 24 C38 H52 N6 O7 InChI=1S/C38H52N6O7/c1-37
    (2,3)31(41-35(48)50-7)33(
    46)40-29(22-25-14-10-9-11
    -15-25)30(45)24-44(43-34(
    47)32(38(4,5)6)42-36(49)5
    1-8)23-26-17-19-27(20-18-
    26)28-16-12-13-21-39-28/h
    9-21,29-32,45H,22-24H2,1-
    8H3,(H,40,46)(H,41,48)(H,
    42,49)(H,43,47)/t29-,30-,
    31+,32+/m0/s1;
    AXRYRYVKAWYZBR-GASGPIRDSA-N    		 CC(C)(C)C(C(=O)NC(Cc1ccccc1)C(CN(Cc2ccc(
    cc2)c3ccccn3)NC(=O)C(C(C)(C)C)NC(=O)OC)O
    )NC(=O)OC; COC(=O)N[C@H](C(=O)N[C@@H](Cc
    1ccccc1)[C@@H](O)CN(Cc2ccc(cc2)c3ccccn3)
    NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C;
    COC(=O)N[CH](C(=O)N[CH](Cc1ccccc1)[CH](
    O)CN(Cc2ccc(cc2)c3ccccn3)NC(=O)[CH](NC(=
    O)OC)C(C)(C)C)C(C)(C)C; O=C(OC)NC(C(=O)N
    C(Cc1ccccc1)C(O)CN(NC(=O)C(NC(=O)OC)C(C)
    (C)C)Cc3ccc(c2ncccc2)cc3)C(C)(C)C; CC(C)
    (C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](C
    N(Cc2ccc(cc2)c3ccccn3)NC(=O)[C@H](C(C)(C
    )C)NC(=O)OC)O)NC(=O)OC    		 (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5, 6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER;
    ATAZANAVIR;
    METHYL [(1S,4S,5S,10S)-4-BENZYL-1,10-DI-TERT-BUTYL-5-HYDROXY-2,9,12-TRIOXO-7-(4-PYRIDIN-2-YLBENZYL)-13-OXA-3,7,8,11-TETRAAZATET RADEC-1-YL]CARBAMATE
    17774 DR8
    ZINC000038792034    		 0 C10 H12 N InChI=1S/C10H12N/c1-5-6-7
    -8-9-10-11(2,3)4/h1-4H3/q
    +1;
    AKYJILYZPCHMQA-UHFFFAOYSA-N    		 C(C#CC#C[N+](C)(C)C)#CC; CC#CC#CC#C[N+](
    C)(C)C    		 N,N,N-TRIMETHYLHEPTA-1,3,5-TRIYN-1-AMINIUM
    17775 DR9
    DB04683
    ZINC000053683609    		 23 C40 H75 O10 P InChI=1S/C40H75O10P/c1-3-
    5-7-9-11-13-15-17-18-20-2
    1-23-25-27-29-31-39(43)47
    -35-38(36-49-51(45,46)48-
    34-37(42)33-41)50-40(44)3
    2-30-28-26-24-22-19-16-14
    -12-10-8-6-4-2/h14,16-18,
    37-38,41-42H,3-13,15,19-3
    6H2,1-2H3,(H,45,46)/b16-1
    4-,18-17-/t37-,38-/m1/s1;
    QGIXWNRQEFVVRM-CTDKCSBDSA-N    		 CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC
    (CO)O)OC(=O)CCCCCCCC=CCCCCCC; O=C(OC(COP
    (=O)(OCC(O)CO)O)COC(=O)CCCCCCC\C=C/CCCCC
    CCC)CCCCCCC\C=C/CCCCCC; CCCCCCCC\C=C/CCC
    CCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](
    CO)O)OC(=O)CCCCCCC\C=C/CCCCCC; CCCCCCCCC
    =CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](
    O)CO)OC(=O)CCCCCCCC=CCCCCCC; CCCCCCCC\C=
    C/CCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OC[C@
    H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCC    		 1-CIS-9-OCTADECANOYL-2-CIS-9-HEXADECANOYL PHOSPHATIDYL GLYCEROL;
    (2R)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-[(9E)-HEXADEC-9-ENOYLOXY]PROPYL (9E)-OCTADEC-9-ENOATE
    17776 DRA
    DB03219
    ZINC000098208809    		 2 C40 H51 N O14 InChI=1S/C40H51NO14/c1-7-
    40(49)16-27(32-22(39(40)4
    8)13-21-33(36(32)47)35(46
    )31-20(34(21)45)9-8-10-25
    (31)43)53-29-14-23(41(5)6
    )37(18(3)51-29)55-30-15-2
    6(44)38(19(4)52-30)54-28-
    12-11-24(42)17(2)50-28/h8
    -10,13,17-19,23,26-30,37-
    39,43-44,47-49H,7,11-12,1
    4-16H2,1-6H3/t17-,18+,19+
    ,23+,26+,27+,28+,29+,30+,
    37-,38+,39-,40-/m1/s1;
    OQDCVONZQOVIMP-UNQJTBPASA-N    		 CC[C@]1(C[C@@H](c2c(cc3c(c2O)C(=O)c4c(cc
    cc4O)C3=O)[C@H]1O)O[C@H]5C[C@@H]([C@@H](
    [C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H](
    O6)C)O[C@H]7CCC(=O)[C@H](O7)C)O)N(C)C)O;
    CC[C]1(O)C[CH](O[CH]2C[CH]([CH](O[CH]3C
    [CH](O)[CH](O[CH]4CCC(=O)[CH](C)O4)[CH](
    C)O3)[CH](C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)
    cccc7C(=O)c6cc5[CH]1O; O=C2c1cc7c(c(O)c1
    C(=O)c3c2cccc3O)C(OC6OC(C(OC5OC(C(OC4OC(
    C(=O)CC4)C)C(O)C5)C)C(N(C)C)C6)C)CC(O)(C
    C)C7O; CCC1(CC(c2c(cc3c(c2O)C(=O)c4c(ccc
    c4O)C3=O)C1O)OC5CC(C(C(O5)C)OC6CC(C(C(O6
    )C)OC7CCC(=O)C(O7)C)O)N(C)C)O; CC[C@@]1(
    O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C
    @H](O)[C@@H](O[C@H]4CCC(=O)[C@@H](C)O4)[
    C@H](C)O3)[C@H](C)O2)N(C)C)c5c(O)c6C(=O)
    c7c(O)cccc7C(=O)c6cc5[C@H]1O    		 11-DEOXY-BETA-RHODOMYCIN
    17777 DRB
    DB01663    		 2 C50 H57 N7 O Ru InChI=1S/C30H41N3O.2C10H8
    N2.Ru/c1-21-10-12-31-27(1
    4-21)28-20-22(11-13-32-28
    )8-6-4-2-3-5-7-9-29(34)33
    -30-25-16-23-15-24(18-25)
    19-26(30)17-23;2*1-3-7-11
    -9(5-1)10-6-2-4-8-12-10;/
    h10-14,20,23-26,30H,2-9,1
    5-19H2,1H3,(H,33,34);2*1-
    8H;/q3*-2;+8/b28-27-;2*10
    -9-;/t23-,24+,25-,26+,30-
    ;;;;
    IGSCYCAKHRXAKK-KBBCMHLPSA-N    		 CC1=CC2=C3C=C(C=CN3[Ru+2]45(N2C=C1)(N6C=
    CC=CC6=C7N4C=CC=C7)N8C=CC=CC8=C9N5C=CC=C
    9)CCCCCCCCC(=O)NC1C2CC3CC(C2)CC1C3; CC1=
    CC2=C3C=C(CCCCCCCCC(=O)NC4C5CC6CC(C5)CC4
    C6)C=CN3[Ru++]78(N9C=CC=CC9=C%10C=CC=CN7
    %10)(N%11C=CC=CC%11=C%12C=CC=CN8%12)N2C=
    C1; O=C(NC3C1CC2CC(C1)CC3C2)CCCCCCCCc%12
    cc%11c4n(ccc(c4)C)[Ru+2]7%10(n5ccccc5c6c
    cccn67)(n8ccccc8c9ccccn9%10)n%11cc%12    		 DELTA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C9-ADAMANTANE RUTHENIUM (II)
    17778 DRC
    CHEMBL34432    		 0 C20 H22 N4 O2 InChI=1S/C20H22N4O2/c21-1
    8-14-4-1-2-7-17(14)23-19-
    15(18)5-3-6-16(19)20(25)2
    2-8-9-24-10-12-26-13-11-2
    4/h1-7H,8-13H2,(H2,21,23)
    (H,22,25);
    CUJXCTHCYRNLIF-UHFFFAOYSA-N    		 c1ccc2c(c1)c(c3cccc(c3n2)C(=O)NCCN4CCOCC
    4)N; O=C(NCCN1CCOCC1)c4c3nc2ccccc2c(N)c3
    ccc4; Nc1c2ccccc2nc3c(cccc13)C(=O)NCCN4C
    COCC4    		 9-AMINO-N-[2-(4-MORPHOLINYL)ETHYL]-4-ACRIDINECARBOXAMIDE
    17779 DRD
    CHEMBL216395
    ZINC000016052148    		 1 C35 H35 N O5 InChI=1S/C35H35NO5/c1-4-1
    0-28-27-17-15-26(33(37)24
    -11-6-5-7-12-24)23-25(27)
    16-18-31(28)40-22-9-20-36
    -21-19-29-30(36)13-8-14-3
    2(29)41-35(2,3)34(38)39/h
    5-8,11-19,21,23H,4,9-10,2
    0,22H2,1-3H3,(H,38,39);
    PTLLEIWUBIYUFA-UHFFFAOYSA-N    		 O=C(O)C(Oc1cccc2c1ccn2CCCOc5ccc4cc(C(=O)
    c3ccccc3)ccc4c5CCC)(C)C; CCCc1c2ccc(cc2c
    cc1OCCCn3ccc4c3cccc4OC(C)(C)C(=O)O)C(=O)
    c5ccccc5; CCCc1c(OCCCn2ccc3c(OC(C)(C)C(O
    )=O)cccc23)ccc4cc(ccc14)C(=O)c5ccccc5    		 2-[(1-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPYL}-1H-INDOL-4-YL)OXY]-2-METHYLPROPANOIC ACID;
    2-{1-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPYL]-1H-INDOL-4-YLOXY}-2-METHYLPROPIONIC ACID
    17780 DRE
    CHEMBL318516
    DB04684
    ZINC000001598087    		 2 C12 H29 N3 InChI=1S/C12H29N3/c13-9-5
    -1-3-7-11-15-12-8-4-2-6-1
    0-14/h15H,1-14H2;
    MRNZSTMRDWRNNR-UHFFFAOYSA-N    		 NCCCCCCNCCCCCCN; C(CCCNCCCCCCN)CCN N-(6-AMINOHEXYL)HEXANE-1,6-DIAMINE;
    BIS(HEXAMETHYLENE)TRIAMINE
    17781 DRF
    CHEMBL24038
    DB07675    		 1 C25 H25 N O5 InChI=1S/C25H25NO5/c1-2-2
    9-24(25(27)28)17-18-11-13
    -19(14-12-18)30-16-15-26-
    20-7-3-5-9-22(20)31-23-10
    -6-4-8-21(23)26/h3-14,24H
    ,2,15-17H2,1H3,(H,27,28)/
    t24-/m0/s1;
    WMUIIGVAWPWQAW-DEOSSOPVSA-N    		 CCO[C@@H](Cc1ccc(cc1)OCCN2c3ccccc3Oc4c2c
    ccc4)C(=O)O; CCOC(Cc1ccc(cc1)OCCN2c3cccc
    c3Oc4c2cccc4)C(=O)O; CCO[CH](Cc1ccc(OCCN
    2c3ccccc3Oc4ccccc24)cc1)C(O)=O; O=C(O)C(
    OCC)Cc4ccc(OCCN1c3c(Oc2c1cccc2)cccc3)cc4
    ; CCO[C@@H](Cc1ccc(OCCN2c3ccccc3Oc4ccccc
    24)cc1)C(O)=O    		 (2S)-2-ETHOXY-3-{4-[2-(10H-PHENOXAZIN-10-YL)ETHOXY]PHENYL}PROPANOIC ACID;
    RAGAGLITAZAR
    17782 DRG 0 C12 H11 N3 InChI=1S/C12H11N3/c13-11-
    7-9-6-5-8-3-1-2-4-10(8)12
    (9)15-14-11/h1-4,7H,5-6H2
    ,(H2,13,14);
    QKVREUJWFZJEJK-UHFFFAOYSA-N    		 Nc1cc2CCc3ccccc3c2nn1; c1ccc-2c(c1)CCc3c
    2nnc(c3)N; n1nc(N)cc3c1c2ccccc2CC3    		 5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE
    17783 DRH
    CHEMBL477119
    ZINC000016052166    		 2 C27 H36 N2 O4 InChI=1S/C27H36N2O4/c1-4-
    6-7-8-11-19-29(26-28-23-1
    2-9-10-13-24(23)32-26)20-
    18-21-14-16-22(17-15-21)3
    3-27(3,5-2)25(30)31/h9-10
    ,12-17H,4-8,11,18-20H2,1-
    3H3,(H,30,31)/t27-/m0/s1;
    QPKIEBNVIOELIR-MHZLTWQESA-N    		 CCCCCCCN(CCc1ccc(cc1)OC(C)(CC)C(=O)O)c2n
    c3ccccc3o2; CCCCCCCN(CCc1ccc(O[C@@](C)(C
    C)C(O)=O)cc1)c2oc3ccccc3n2; O=C(O)C(Oc1c
    cc(cc1)CCN(c2nc3ccccc3o2)CCCCCCC)(C)CC;
    CCCCCCC[N@@](CCc1ccc(cc1)O[C@@](C)(CC)C(
    =O)O)c2nc3ccccc3o2; CCCCCCCN(CCc1ccc(O[C
    ](C)(CC)C(O)=O)cc1)c2oc3ccccc3n2    		 (2S)-2-(4-{2-[1,3-BENZOXAZOL-2-YL(HEPTYL)AMINO]ETHYL}PHENOXY)-2-METHYLBUTANOIC ACID
    17784 DRI 0 C7 H14 O4 InChI=1S/C7H14O4/c1-4-7(1
    0-2)5(8)3-6(9)11-4/h4-9H,
    3H2,1-2H3/t4-,5-,6-,7-/m1
    /s1;
    CDRBUGSWTNDUSM-DBRKOABJSA-N    		 CO[CH]1[CH](C)O[CH](O)C[CH]1O; CC1C(C(CC
    (O1)O)O)OC; C[C@@H]1[C@H]([C@@H](C[C@@H]
    (O1)O)O)OC; O(C1C(OC(O)CC1O)C)C; CO[C@@H
    ]1[C@@H](C)O[C@@H](O)C[C@H]1O    		 2,6-dideoxy-4-O-methyl-beta-D-glucopyranose;
    4-O-METHYL-2,6-DIDEOXY-BETA-D-GLUCOSE;
    4-O-METHYL-2,6-DIDEOXY-BETA-D-MANNOSE;
    2,6-dideoxy-4-O-methyl-beta-D-glucose;
    2,6-dideoxy-4-O-methyl-D-glucose;
    2,6-dideoxy-4-O-methyl-glucose
    17785 DRJ
    CHEMBL479207
    ZINC000016052165    		 1 C27 H36 N2 O4 InChI=1S/C27H36N2O4/c1-4-
    6-7-8-11-19-29(26-28-23-1
    2-9-10-13-24(23)32-26)20-
    18-21-14-16-22(17-15-21)3
    3-27(3,5-2)25(30)31/h9-10
    ,12-17H,4-8,11,18-20H2,1-
    3H3,(H,30,31)/t27-/m1/s1;
    QPKIEBNVIOELIR-HHHXNRCGSA-N    		 CCCCCCCN(CCc1ccc(cc1)OC(C)(CC)C(=O)O)c2n
    c3ccccc3o2; CCCCCCCN(CCc1ccc(cc1)O[C@](C
    )(CC)C(=O)O)c2nc3ccccc3o2; O=C(O)C(Oc1cc
    c(cc1)CCN(c2nc3ccccc3o2)CCCCCCC)(C)CC; C
    CCCCCCN(CCc1ccc(O[C@](C)(CC)C(O)=O)cc1)c
    2oc3ccccc3n2; CCCCCCCN(CCc1ccc(O[C](C)(C
    C)C(O)=O)cc1)c2oc3ccccc3n2    		 (2R)-2-(4-{2-[1,3-BENZOXAZOL-2-YL(HEPTYL)AMINO]ETHYL}PHENOXY)-2-METHYLBUTANOIC ACID
    17786 DRK
    DB07676
    ZINC000033943519    		 3 C20 H19 N3 O4 InChI=1S/C20H19N3O4/c24-1
    1-12(25)9-10-27-23-18-14-
    6-2-4-8-16(14)21-19(18)17
    -13-5-1-3-7-15(13)22-20(1
    7)26/h1-8,12,21,23-25H,9-
    11H2/t12-/m0/s1;
    CKLAPOFDFZKCPB-LBPRGKRZSA-N    		 OC[CH](O)CCONc1c([nH]c2ccccc12)C3=C4C=CC
    =CC4=NC3=O; c1ccc2c(c1)c(c([nH]2)C3=C4C=
    CC=CC4=NC3=O)NOCCC(CO)O; O=C2N=C1C=CC=CC
    1=C2c4c(NOCCC(O)CO)c3ccccc3n4; OC[C@@H](
    O)CCONc1c([nH]c2ccccc12)C3=C4C=CC=CC4=NC
    3=O; c1ccc2c(c1)c(c([nH]2)C3=C4C=CC=CC4=
    NC3=O)NOCC[C@@H](CO)O    		 3-({[(3S)-3,4-dihydroxybutyl]oxy}amino)-1H,2'H-2,3'-biindol-2'-one;
    Indirubin_E804
    17787 DRL
    CHEMBL483348
    DB07677
    ZINC000013831221    		 5 C8 H10 N2 O S InChI=1S/C8H10N2OS/c1-5-9
    -7-2-3-12-4-6(7)8(11)10-5
    /h2-4H2,1H3,(H,9,10,11);
    HRYKZAKEAVZGJD-UHFFFAOYSA-N    		 CC1=NC2=C(CSCC2)C(=O)N1; O=C1C2=C(N=C(N1
    )C)CCSC2    		 2-methyl-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-one
    17788 DRM
    ZINC000024790285    		 1 C10 H15 N2 O6 P InChI=1S/C10H15N2O6P/c13-
    9-4-5-12(10(14)11-9)7-2-1
    -3-8(7)18-6-19(15,16)17/h
    4-5,7-8H,1-3,6H2,(H,11,13
    ,14)(H2,15,16,17)/t7-,8-/
    m1/s1;
    KKXMDNJBVSYDQL-HTQZYQBOSA-N    		 C1C[C@H]([C@@H](C1)OCP(=O)(O)O)N2C=CC(=O
    )NC2=O; O=P(O)(O)COC2CCCC2N1C=CC(=O)NC1=
    O; O[P](O)(=O)CO[C@@H]1CCC[C@H]1N2C=CC(=
    O)NC2=O; C1CC(C(C1)OCP(=O)(O)O)N2C=CC(=O
    )NC2=O; O[P](O)(=O)CO[CH]1CCC[CH]1N2C=CC
    (=O)NC2=O    		 {[(1R,2S)-2-(2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)CYCLOPENTYL]OXY}METHYLPHOSPHONIC ACID;
    1-TRANS-(2-PHOSPHONOMETHOXYCYCLOPENTYL)URACIL;
    PMCP-U
    17789 DRN
    CHEMBL6291
    ZINC000003797930    		 2 C25 H23 N5 O2 S InChI=1S/C25H23N5O2S/c1-2
    9-13-17(15-7-2-4-9-19(15)
    29)21-22(24(32)28-23(21)3
    1)18-14-30(11-6-12-33-25(
    26)27)20-10-5-3-8-16(18)2
    0/h2-5,7-10,13-14H,6,11-1
    2H2,1H3,(H3,26,27)(H,28,3
    1,32);
    DSXXEELGXBCYNQ-UHFFFAOYSA-N    		 Cn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4cn(CCC
    SC(N)=N)c5ccccc45; [H]N=C(N)SCCCn1cc(c2c
    1cccc2)C3=C(C(=O)NC3=O)c4cn(c5c4cccc5)C;
    O=C5C(c2c1ccccc1n(c2)C)=C(c4c3ccccc3n(c
    4)CCCSC(=[N@H])N)C(=O)N5; [H]/N=C(/N)\SC
    CCn1cc(c2c1cccc2)C3=C(C(=O)NC3=O)c4cn(c5
    c4cccc5)C    		 BISINDOLYLMALEIMIDE IX
    17790 DRO
    CHEMBL503454
    ZINC000029465127    		 2 C34 H30 Cl N5 O2 InChI=1S/C34H30ClN5O2/c1-
    23-31(35)32(34(42)39(26-1
    4-4-2-5-15-26)27-16-6-3-7
    -17-27)37-40(23)30-19-11-
    10-18-29(30)33(41)38-22-2
    5-13-9-8-12-24(25)20-28(3
    8)21-36/h2-19,28H,20-22,3
    6H2,1H3/t28-/m0/s1;
    MLZCQGFPFQDFLC-NDEPHWFRSA-N    		 Cc1c(c(nn1c2ccccc2C(=O)N3Cc4ccccc4C[C@H]
    3CN)C(=O)N(c5ccccc5)c6ccccc6)Cl; O=C(c1c
    cccc1n2nc(c(Cl)c2C)C(=O)N(c3ccccc3)c4ccc
    cc4)N6C(CN)Cc5ccccc5C6; Cc1n(nc(c1Cl)C(=
    O)N(c2ccccc2)c3ccccc3)c4ccccc4C(=O)N5Cc6
    ccccc6C[C@H]5CN; Cc1n(nc(c1Cl)C(=O)N(c2c
    cccc2)c3ccccc3)c4ccccc4C(=O)N5Cc6ccccc6C
    [CH]5CN; Cc1c(c(nn1c2ccccc2C(=O)N3Cc4ccc
    cc4CC3CN)C(=O)N(c5ccccc5)c6ccccc6)Cl    		 1-(2-{[(3S)-3-(aminomethyl)-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}phenyl)-4-chloro-5-methyl-N,N-diphenyl-1H-pyrazole-3-carboxamide
    17791 DRP
    ZINC000058632240    		 0 C10 H14 N O6 P InChI=1S/C10H14NO6P/c12-8
    -4-9(7-2-1-3-11-5-7)17-10
    (8)6-16-18(13,14)15/h1-3,
    5,8-10,12H,4,6H2,(H2,13,1
    4,15)/t8-,9+,10+/m0/s1;
    PPHVLYPPVUJOAT-IVZWLZJFSA-N    		 c1cc(cnc1)C2CC(C(O2)COP(=O)(O)O)O; O[C@H
    ]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)c2cccnc2
    ; c1cc(cnc1)[C@H]2C[C@@H]([C@H](O2)COP(=
    O)(O)O)O; O[CH]1C[CH](O[CH]1CO[P](O)(O)=
    O)c2cccnc2; O=P(OCC2OC(c1cccnc1)CC2O)(O)
    O    		 2-DEOXYRIBOFURANOSYL-PYRIDINE-5'-MONOPHOSPHATE
    17792 DRQ
    DB07678
    ZINC000031861332    		 2 C22 H30 O2 InChI=1S/C22H30O2/c1-3-4-
    5-15-12-18-14(13-20(15)23
    )6-7-17-16(18)10-11-22(2)
    19(17)8-9-21(22)24/h4-5,1
    2-13,16-17,19,21,23-24H,3
    ,6-11H2,1-2H3/b5-4-/t16-,
    17+,19-,21-,22-/m0/s1;
    ANAMDWGJXBYJEB-OPWFCKQNSA-N    		 CC/C=C\c1cc2c(cc1O)CC[C@@H]3[C@@H]2CC[C@
    ]4([C@H]3CC[C@@H]4O)C; Oc1cc4c(cc1\C=C/C
    C)C3CCC2(C(CCC2O)C3CC4)C; CCC=Cc1cc2c(cc
    1O)CCC3C2CCC4(C3CCC4O)C; CCC=Cc1cc2[CH]3
    CC[C]4(C)[CH](O)CC[CH]4[CH]3CCc2cc1O; CC
    \C=C/c1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@
    H]4[C@@H]3CCc2cc1O    		 (9ALPHA,13BETA,17BETA)-2-[(1Z)-BUT-1-EN-1-YL]ESTRA-1,3,5(10)-TRIENE-3,17-DIOL
    17793 DRR
    CHEMBL1232357
    ZINC000024967212    		 2 C37 H51 N5 O7 InChI=1S/C37H51N5O7/c1-5-
    24(4)33-36(46)38-18-8-20-
    49-28-16-12-26(13-17-28)2
    2-30(35(45)42-33)39-34(44
    )29-21-25-10-14-27(15-11-
    25)48-19-7-6-9-31(43)41-3
    2(23(2)3)37(47)40-29/h10-
    17,23-24,29-30,32-33H,5-9
    ,18-22H2,1-4H3,(H,38,46)(
    H,39,44)(H,40,47)(H,41,43
    )(H,42,45)/t24-,29-,30-,3
    2-,33-/m0/s1;
    LMXVYRBJYYRIPR-JNGVDVETSA-N    		 CC[CH](C)[CH]1NC(=O)[CH](Cc2ccc(OCCCNC1=
    O)cc2)NC(=O)[CH]3Cc4ccc(OCCCCC(=O)N[CH](
    C(C)C)C(=O)N3)cc4; CC[C@H](C)[C@@H]1NC(=
    O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC(=O)[C@@H
    ]3Cc4ccc(OCCCCC(=O)N[C@@H](C(C)C)C(=O)N3
    )cc4; CCC(C)C1C(=O)NCCCOc2ccc(cc2)CC(C(=
    O)N1)NC(=O)C3Cc4ccc(cc4)OCCCCC(=O)NC(C(=
    O)N3)C(C)C; O=C3NC(C(=O)NC(C(=O)NC2C(=O)
    NC(C(=O)NCCCOc1ccc(cc1)C2)C(C)CC)Cc4ccc(
    OCCCC3)cc4)C(C)C; CC[C@H](C)[C@H]1C(=O)N
    CCCOc2ccc(cc2)C[C@@H](C(=O)N1)NC(=O)[C@@
    H]3Cc4ccc(cc4)OCCCCC(=O)N[C@H](C(=O)N3)C
    (C)C
    17794 DRS
    DB07679
    ZINC000016052655    		 4 C19 H26 N2 O5 InChI=1S/C19H26N2O5/c1-12
    (2)17-18(23)20-15(19(24)2
    5)11-13-6-8-14(9-7-13)26-
    10-4-3-5-16(22)21-17/h6-9
    ,12,15,17H,3-5,10-11H2,1-
    2H3,(H,20,23)(H,21,22)(H,
    24,25)/t15-,17-/m0/s1;
    RRAAROKJUVKWAF-RDJZCZTQSA-N    		 CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(cc2)OCCCC
    C(=O)N1)C(=O)O; CC(C)C1C(=O)NC(Cc2ccc(cc
    2)OCCCCC(=O)N1)C(=O)O; CC(C)[CH]1NC(=O)C
    CCCOc2ccc(C[CH](NC1=O)C(O)=O)cc2; O=C(O)
    C2NC(=O)C(NC(=O)CCCCOc1ccc(cc1)C2)C(C)C;
    CC(C)[C@@H]1NC(=O)CCCCOc2ccc(C[C@H](NC1
    =O)C(O)=O)cc2    		 (9S,12S)-9-(1-methylethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid
    17795 DRT 0 C10 H15 N2 O8 P InChI=1S/C10H15N2O8P/c1-5
    -3-12(10(15)11-9(5)14)8-2
    -6(13)7(20-8)4-19-21(16,1
    7)18/h3,6-8,13H,2,4H2,1H3
    ,(H,11,14,15)(H2,16,17,18
    )/t6-,7+,8+/m1/s1;
    GYOZYWVXFNDGLU-CSMHCCOUSA-N    		 CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O
    2)C(=O)NC1=O; O=P(O)(O)OCC2OC(N1C(=O)NC(
    =O)C(=C1)C)CC2O; CC1=CN(C(=O)NC1=O)C2CC(
    C(O2)COP(=O)(O)O)O; CC1=CN(C(=O)NC1=O)[C
    @@H]2C[C@H]([C@@H](O2)COP(=O)(O)O)O; CC1
    =CN([C@@H]2C[C@@H](O)[C@H](CO[P](O)(O)=O
    )O2)C(=O)NC1=O    		 2'-DEOXY-L-RIBO-FURANOSYL THYMINE-5'-MONOPHOSPHATE
    17796 DRU
    DB03871    		 2 C23 H19 N6 Ru InChI=1S/2C10H8N2.C3H3N2.
    Ru/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;
    ZSRBWSVKDUMHBO-UHFFFAOYSA-N    		 n1ccn(c1)[Ru+2]73(n4c(c2ccccn23)cccc4)n5
    ccccc5c6ccccn67; [Ru++]|1|2(|n3ccccc3c4c
    cccn|14)(|n5ccccc5c6ccccn|26)n7ccnc7; c1
    cn(cn1)[Ru+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 RUTHENIUM (II)
    17797 DRV
    ZINC000058638464    		 1 C12 H17 N7 O7 S InChI=1S/C12H17N7O7S/c13-
    1-6(20)18-27(23,24)25-2-5
    -8(21)9(22)12(26-5)19-4-1
    7-7-10(14)15-3-16-11(7)19
    /h3-5,8-9,12,21-22H,1-2,1
    3H2,(H,18,20)(H2,14,15,16
    )/t5-,8-,9+,12+/m0/s1;
    AMWPZASLDLLQFT-REFFQAGNSA-N    		 O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(
    O)C3O)CN; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C
    OS(=O)(=O)NC(=O)CN)O)O)N; c1nc(c2c(n1)n(
    cn2)[C@H]3[C@@H]([C@H]([C@@H](O3)COS(=O)
    (=O)NC(=O)CN)O)O)N; NCC(=O)N[S](=O)(=O)O
    C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc
    23; NCC(=O)N[S](=O)(=O)OC[C@@H]1O[C@H]([
    C@H](O)[C@H]1O)n2cnc3c(N)ncnc23    		 [(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (aminoacetyl)sulfamate
    17798 DRW
    ZINC000095920586    		 6 C15 H26 N4 O6 S2 InChI=1S/C15H26N4O6S2/c1-
    7-12(11(6-20)8(2)21)19-13
    (15(22)23)14(7)26-10-3-9(
    17-5-10)4-18-27(16,24)25/
    h6-12,14,17-18,21H,3-5H2,
    1-2H3,(H,22,23)(H2,16,24,
    25)/t7-,8-,9+,10+,11-,12-
    ,14+/m1/s1;
    RBKUPZPTQNSPAV-CFINEGTKSA-N    		 CC(O)C(C=O)C2N=C(C(O)=O)C(SC1CNC(CNS(N)(
    =O)=O)C1)C2C; C[C@H]1[C@@H](C(=N[C@H]1[C
    @H](C=O)[C@@H](C)O)C(=O)O)S[C@H]2C[C@H](
    NC2)CNS(=O)(=O)N; C[C@@H](O)[C@@H](C=O)[
    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[CH](O)[CH]
    (C=O)[CH]1N=C([CH](S[CH]2CN[CH](CN[S](N)
    (=O)=O)C2)[CH]1C)C(O)=O; CC1C(C(=NC1C(C=
    O)C(C)O)C(=O)O)SC2CC(NC2)CNS(=O)(=O)N    		 (2S,3R,4S)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-4-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylic acid;
    Doripenem(open form, pyrroline tautomer form 2, SP3 connection to Thio as S isomer)
    17799 DRX
    DB07680
    ZINC000028604312    		 1 C20 H15 Cl N O4 P S InChI=1S/C20H15ClNO4PS/c2
    1-14-6-8-18-16(10-14)17(1
    1-28-18)19(27(24,25)26)20
    (23)22-15-7-5-12-3-1-2-4-
    13(12)9-15/h1-11,19H,(H,2
    2,23)(H2,24,25,26)/t19-/m
    0/s1;
    HUJXISJLAPAFBO-IBGZPJMESA-N    		 c1ccc2cc(ccc2c1)NC(=O)C(c3csc4c3cc(cc4)C
    l)P(=O)(O)O; O[P](O)(=O)[CH](C(=O)Nc1ccc
    2ccccc2c1)c3csc4ccc(Cl)cc34; O=C(Nc2cc1c
    cccc1cc2)C(c3c4cc(Cl)ccc4sc3)P(=O)(O)O;
    c1ccc2cc(ccc2c1)NC(=O)[C@H](c3csc4c3cc(c
    c4)Cl)P(=O)(O)O; O[P](O)(=O)[C@H](C(=O)N
    c1ccc2ccccc2c1)c3csc4ccc(Cl)cc34    		 [(1S)-1-(5-CHLORO-1-BENZOTHIEN-3-YL)-2-(2-NAPHTHYLAMINO)-2-OXOETHYL]PHOSPHONIC ACID
    17800 DRY
    CHEMBL414868
    ZINC000016052147    		 1 C33 H31 N O5 InChI=1S/C33H31NO5/c1-2-7
    -29-28-13-10-26(33(37)23-
    8-4-3-5-9-23)20-24(28)11-
    15-31(29)38-19-6-17-34-18
    -16-25-21-27(12-14-30(25)
    34)39-22-32(35)36/h3-5,8-
    16,18,20-21H,2,6-7,17,19,
    22H2,1H3,(H,35,36);
    CIJITCGUOBZSCP-UHFFFAOYSA-N    		 CCCc1c2ccc(cc2ccc1OCCCn3ccc4c3ccc(c4)OCC
    (=O)O)C(=O)c5ccccc5; CCCc1c(OCCCn2ccc3cc
    (OCC(O)=O)ccc23)ccc4cc(ccc14)C(=O)c5cccc
    c5; O=C(c1ccccc1)c5cc4ccc(OCCCn3c2ccc(OC
    C(=O)O)cc2cc3)c(c4cc5)CCC    		 [(1-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPYL}-1H-INDOL-5-YL)OXY]ACETIC ACID;
    {1-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPYL]-1H-INDOL-5-YLOXY}-ACETIC ACID
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • 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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